./iterations/neb1_max2_image02_iter17_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 04:51:03
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 11 2.77 2 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 26 2.79 23 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 7 2.77 13 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 5 2.77 6 2.77 4 2.77 23 2.79 24 2.80
22 2.81
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 28 2.80 20 2.80
17 2.80
11 0.661 0.913 0.001- 2 2.77 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.000- 9 2.77 4 2.77 10 2.77 16 2.77 3 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 17 2.77 29 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 24 2.77 18 2.77 28 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 38 2.77 30 2.77 17 2.77 39 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 27 2.76 35 2.77 31 2.77 39 2.77 23 2.77 24 2.77 20 2.77
21 2.77 15 2.80 8 2.81 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 8 2.79 4 2.80 2 2.80
24 0.995 0.246 0.080- 44 2.76 35 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.78
32 2.78 8 2.80 6 2.80 5 2.81
25 0.495 0.496 0.079- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 29 2.77
19 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.079- 43 2.75 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 47 2.78
23 2.78 4 2.79 3 2.79 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.76 31 2.77 20 2.77 28 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.76 20 2.77 32 2.77 40 2.77 26 2.77 17 2.77 27 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 25 2.77 24 2.78
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 42 2.76 33 2.76 22 2.77 30 2.77 27 2.77 21 2.77 25 2.77 29 2.77
37 2.77 15 2.80 13 2.80 14 2.81
32 0.995 0.995 0.080- 47 2.76 46 2.77 48 2.77 26 2.77 28 2.77 29 2.77 30 2.77 23 2.78
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.329 0.158- 22 2.76 49 2.76 31 2.76 37 2.77 39 2.77 43 2.77 34 2.77 35 2.78
42 2.78 27 2.78 51 2.79 50 2.82
34 0.078 0.579 0.157- 20 2.75 28 2.76 27 2.76 35 2.77 36 2.77 33 2.77 47 2.78 40 2.78
43 2.78 53 2.79 55 2.80 51 2.80
35 0.078 0.329 0.158- 24 2.76 22 2.77 44 2.77 39 2.77 46 2.77 51 2.77 34 2.77 36 2.77
33 2.78 20 2.78 58 2.80 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 38 2.78
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 33 2.77 30 2.77 39 2.77 38 2.77 21 2.77 42 2.77 48 2.77
31 2.77 52 2.80 50 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 41 2.77 37 2.77 45 2.77 40 2.77 19 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.81
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 22 2.77 21 2.77 37 2.77 46 2.77 38 2.77
23 2.77 50 2.80 61 2.80 57 2.81
40 0.828 0.829 0.157- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.75 36 2.76 62 2.76 25 2.76 19 2.76 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 48 2.77 44 2.77 25 2.77 37 2.77 41 2.77 33 2.78
49 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.75 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.79 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.157- 46 2.76 24 2.76 29 2.76 35 2.77 48 2.77 42 2.77 36 2.77 18 2.78
41 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.831 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 62 2.76 26 2.76 47 2.77 38 2.77
43 2.79 41 2.79 63 2.82 61 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.77 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.76 32 2.76 48 2.77 45 2.77 40 2.77 43 2.77 46 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.828 0.079 0.158- 44 2.77 42 2.77 32 2.77 40 2.77 47 2.77 46 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.411 0.235- 66 2.72 33 2.76 52 2.77 50 2.78 42 2.78 53 2.78 60 2.79 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.75 56 2.76 57 2.77 49 2.78 52 2.78 51 2.79 39 2.80 37 2.80
33 2.82
51 0.160 0.412 0.236- 58 2.76 57 2.77 35 2.77 55 2.78 50 2.79 53 2.79 33 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.663 0.235- 47 2.76 54 2.77 63 2.77 49 2.78 34 2.79 55 2.79 43 2.79 51 2.79
62 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.910 0.663 0.236- 64 2.75 56 2.76 54 2.77 58 2.78 40 2.78 36 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.81
40 2.81
57 0.161 0.161 0.237- 63 2.76 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.81
58 0.911 0.412 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 57 2.78 55 2.78 44 2.80 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 54 2.77 52 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 44 2.78 49 2.79 42 2.80 62 2.80
41 2.80
61 0.411 0.913 0.237- 62 2.75 50 2.75 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.82
62 0.412 0.665 0.235- 66 2.16 61 2.75 64 2.76 45 2.76 63 2.76 41 2.76 43 2.79 53 2.79
60 2.80 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 53 2.77 54 2.78 46 2.80 47 2.81
45 2.82
64 0.662 0.662 0.237- 55 2.75 62 2.76 56 2.77 60 2.77 58 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.536 0.409 0.322- 69 0.95 66 1.61
66 0.453 0.563 0.301- 69 1.00 65 1.61 62 2.16 49 2.72
67 0.250 0.505 0.328- 70 0.99 68 1.56
68 0.104 0.640 0.327- 70 0.98 67 1.56
69 0.449 0.493 0.321- 65 0.95 66 1.00
70 0.151 0.540 0.320- 68 0.98 67 0.99
71 0.605 0.365 0.377-
72 0.327 0.501 0.394-
73 0.477 0.426 0.408-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660857500 0.663087770 0.000661940
0.411083170 0.913048600 0.000506870
0.411036640 0.663132330 0.000624370
0.160826480 0.913136850 0.000820140
0.910877470 0.412932900 0.000705630
0.911206540 0.162743420 0.001015570
0.661125230 0.412909590 0.000737170
0.161103170 0.163082640 0.000772760
0.910871030 0.913047980 0.000967530
0.910602600 0.663196280 0.000541720
0.660867990 0.912945470 0.000733580
0.160824730 0.663114260 0.000496220
0.661102790 0.162681730 0.000885610
0.411205530 0.412791050 0.000635010
0.411086090 0.162839120 0.000922900
0.161027340 0.412827030 0.000615050
0.744470570 0.745900760 0.079772400
0.744868230 0.495612640 0.079703560
0.494584830 0.746218510 0.079610250
0.994540680 0.495859100 0.079459480
0.494706320 0.995796810 0.079942120
0.244991730 0.246201840 0.080004510
0.244679060 0.996430270 0.079620510
0.995176760 0.245756990 0.079939070
0.494758370 0.495794640 0.079458400
0.244381920 0.745976410 0.079483060
0.244655080 0.495701610 0.079371790
0.994548590 0.745729360 0.079638830
0.744975980 0.245444750 0.079840450
0.744444640 0.995824210 0.080035570
0.494650280 0.245821460 0.079914650
0.994853530 0.995479710 0.080225780
0.328496510 0.328711150 0.157593430
0.077868620 0.578544630 0.156718570
0.078234310 0.328586340 0.157600120
0.828034070 0.578281790 0.157281590
0.578079470 0.078852000 0.157878620
0.578010380 0.828933320 0.157663200
0.327937930 0.079245760 0.157759010
0.827787950 0.829432080 0.157484030
0.578877760 0.578597360 0.156997670
0.579211620 0.328311650 0.157179290
0.328319700 0.578974950 0.156566340
0.829281250 0.327634350 0.157468350
0.327101240 0.830796490 0.156861550
0.078082290 0.078979370 0.157855270
0.078111150 0.828855650 0.157673220
0.828434710 0.078592530 0.157938610
0.412028240 0.411058490 0.235318030
0.411661150 0.160889570 0.237095770
0.159808540 0.411520230 0.235882600
0.661917530 0.161393960 0.236984230
0.161184870 0.662559680 0.235138650
0.911054100 0.912029020 0.237168150
0.909555910 0.662735650 0.235553000
0.661228860 0.912050550 0.237055820
0.161278630 0.161312790 0.237090790
0.911023120 0.411668210 0.236767840
0.911611140 0.161475060 0.237236630
0.663239580 0.411445190 0.235967000
0.411349730 0.912559830 0.236849980
0.411889970 0.664676770 0.234503150
0.161482470 0.912491860 0.236930610
0.661545180 0.662201980 0.236766490
0.535670860 0.408526800 0.321949170
0.453142150 0.562896350 0.300574200
0.249543290 0.504675390 0.328152790
0.104062210 0.639935100 0.327249040
0.448626870 0.493066360 0.321019960
0.150839360 0.540153460 0.319530860
0.605233730 0.365084610 0.376938890
0.327382090 0.501083930 0.394139690
0.476944710 0.426433060 0.407736710
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085750 0.66308777 0.00066194
0.41108317 0.91304860 0.00050687
0.41103664 0.66313233 0.00062437
0.16082648 0.91313685 0.00082014
0.91087747 0.41293290 0.00070563
0.91120654 0.16274342 0.00101557
0.66112523 0.41290959 0.00073717
0.16110317 0.16308264 0.00077276
0.91087103 0.91304798 0.00096753
0.91060260 0.66319628 0.00054172
0.66086799 0.91294547 0.00073358
0.16082473 0.66311426 0.00049622
0.66110279 0.16268173 0.00088561
0.41120553 0.41279105 0.00063501
0.41108609 0.16283912 0.00092290
0.16102734 0.41282703 0.00061505
0.74447057 0.74590076 0.07977240
0.74486823 0.49561264 0.07970356
0.49458483 0.74621851 0.07961025
0.99454068 0.49585910 0.07945948
0.49470632 0.99579681 0.07994212
0.24499173 0.24620184 0.08000451
0.24467906 0.99643027 0.07962051
0.99517676 0.24575699 0.07993907
0.49475837 0.49579464 0.07945840
0.24438192 0.74597641 0.07948306
0.24465508 0.49570161 0.07937179
0.99454859 0.74572936 0.07963883
0.74497598 0.24544475 0.07984045
0.74444464 0.99582421 0.08003557
0.49465028 0.24582146 0.07991465
0.99485353 0.99547971 0.08022578
0.32849651 0.32871115 0.15759343
0.07786862 0.57854463 0.15671857
0.07823431 0.32858634 0.15760012
0.82803407 0.57828179 0.15728159
0.57807947 0.07885200 0.15787862
0.57801038 0.82893332 0.15766320
0.32793793 0.07924576 0.15775901
0.82778795 0.82943208 0.15748403
0.57887776 0.57859736 0.15699767
0.57921162 0.32831165 0.15717929
0.32831970 0.57897495 0.15656634
0.82928125 0.32763435 0.15746835
0.32710124 0.83079649 0.15686155
0.07808229 0.07897937 0.15785527
0.07811115 0.82885565 0.15767322
0.82843471 0.07859253 0.15793861
0.41202824 0.41105849 0.23531803
0.41166115 0.16088957 0.23709577
0.15980854 0.41152023 0.23588260
0.66191753 0.16139396 0.23698423
0.16118487 0.66255968 0.23513865
0.91105410 0.91202902 0.23716815
0.90955591 0.66273565 0.23555300
0.66122886 0.91205055 0.23705582
0.16127863 0.16131279 0.23709079
0.91102312 0.41166821 0.23676784
0.91161114 0.16147506 0.23723663
0.66323958 0.41144519 0.23596700
0.41134973 0.91255983 0.23684998
0.41188997 0.66467677 0.23450315
0.16148247 0.91249186 0.23693061
0.66154518 0.66220198 0.23676649
0.53567086 0.40852680 0.32194917
0.45314215 0.56289635 0.30057420
0.24954329 0.50467539 0.32815279
0.10406221 0.63993510 0.32724904
0.44862687 0.49306636 0.32101996
0.15083936 0.54015346 0.31953086
0.60523373 0.36508461 0.37693889
0.32738209 0.50108393 0.39413969
0.47694471 0.42643306 0.40773671
position of ions in cartesian coordinates (Angst):
11.00265381 6.36666139 0.01923095
9.61907619 8.76666940 0.01472580
8.23316216 6.36708923 0.01813945
6.84499473 8.76751674 0.02382705
12.38787916 3.96479029 0.02050025
11.00461485 1.56258688 0.02950476
9.61877206 3.96456647 0.02141657
2.69017493 1.56584391 0.02245054
15.16017032 8.76666345 0.02810908
13.77215405 6.36770325 0.01573827
12.38784359 8.76567920 0.02131227
5.45898779 6.36691573 0.01441639
8.23139783 1.56199456 0.02572911
6.84728045 3.96342831 0.01844857
5.46036039 1.56350574 0.02681247
4.07377956 3.96377377 0.01786869
12.38873309 7.16179333 2.31758062
11.00568241 4.75864282 2.31558065
9.62003653 7.16484422 2.31286977
13.77514191 4.76100922 2.30848954
11.00490812 9.56117936 2.32251139
4.08100599 2.36391594 2.32432397
8.23639267 9.56726155 2.31316785
12.39576571 2.35964469 2.32242278
8.23374854 4.76039030 2.30845816
6.84472005 7.16251968 2.30917459
5.46036290 4.75949707 2.30594193
15.16037271 7.16014762 2.31370009
9.62008403 2.35664671 2.31955763
13.77388356 9.56144244 2.32522634
6.84683652 2.36026371 2.32171332
16.54823194 9.55813471 2.33075240
5.46420123 3.15613208 4.57846923
4.07045432 5.55491735 4.55305244
2.68887760 3.15493372 4.57866359
12.38600593 5.55239368 4.56940952
6.84622081 0.75710035 4.58675469
11.00349254 7.95903348 4.58049622
4.07510959 0.76088105 4.58327973
13.77551610 7.96382234 4.57529089
9.62538441 5.55542364 4.56116096
8.24163975 3.15229627 4.56643746
6.84956563 5.55904908 4.54862979
11.01038192 3.14579315 4.57483535
8.23201661 7.97692277 4.55720635
1.30350860 0.75832330 4.58607631
5.46072966 7.95828773 4.58078732
9.62044573 0.75460904 4.58849754
6.84679739 3.94679307 6.83655632
5.45592879 1.54478707 6.88820395
4.05302266 3.95122648 6.85295844
8.23329209 1.54962999 6.88496344
5.45990634 6.36159091 6.83134489
15.15655145 8.75687987 6.89030676
13.75799603 6.36328049 6.84338276
12.38688357 8.75708659 6.88704331
2.68230916 1.54885063 6.88805927
12.38248323 3.95264732 6.87867679
11.00206952 1.55040867 6.89229627
9.63409582 3.95050598 6.85541046
9.61932204 8.76197646 6.88106316
8.25118447 6.38191823 6.81288209
6.84869216 8.76132384 6.88340565
11.00536772 6.35815644 6.87863757
8.20357635 3.92248496 9.35339987
8.14432863 5.40466982 8.73240544
5.56430368 4.84565915 9.53362999
4.70117497 6.14436018 9.50737388
7.70716918 4.73419462 9.32640408
4.66665405 5.18630313 9.28314213
8.73399329 3.50537319 10.95098386
6.40738553 4.81117561 11.45070859
7.65174789 4.09441256 11.84573481
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4222026E+04 (-0.2538153E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14419.469135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003033 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532587
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403527.63574721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37184890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00122387
eigenvalues EBANDS = 2471.86215126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.02616660 eV
energy without entropy = 4222.02739047 energy(sigma->0) = 4222.02657456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325826E+04 (-0.3924714E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14419.469135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003033 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532587
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403527.63574721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37184890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00054099
eigenvalues EBANDS = -1853.96516728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.79938708 eV
energy without entropy = -103.79992807 energy(sigma->0) = -103.79956741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3230612E+03 (-0.3015859E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14419.469135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003033 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532587
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403527.63574721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37184890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00988997
eigenvalues EBANDS = -2177.03569993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.86057075 eV
energy without entropy = -426.87046071 energy(sigma->0) = -426.86386740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10752
total energy-change (2. order) :-0.8500966E+01 (-0.8401027E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14419.469135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003033 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532587
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403527.63574721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37184890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01066691
eigenvalues EBANDS = -2185.53744268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.36153655 eV
energy without entropy = -435.37220346 energy(sigma->0) = -435.36509219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2907203E+00 (-0.2899756E+00)
number of electron 674.0000009 magnetization 69.8682870
augmentation part 188.3004299 magnetization 53.6517382
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14419.469135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.003033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97862E+01 rms(broyden)= 0.97858E+01
rms(prec ) = 0.98647E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65532587
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403527.63574721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37184890
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01068242
eigenvalues EBANDS = -2185.82817844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.65225681 eV
energy without entropy = -435.66293923 energy(sigma->0) = -435.65581762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9719
total energy-change (2. order) : 0.4592429E+02 (-0.1118004E+02)
number of electron 674.0000009 magnetization 67.3571514
augmentation part 199.4731022 magnetization 50.8139047
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.869088 electrons x Angstroem
Tr[quadrupol] -14406.697447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022097 eV
added-field ion interaction 12.494518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73578E+01 rms(broyden)= 0.73571E+01
rms(prec ) = 0.79651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8586
0.8586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.12471294
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -402689.17009498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85851302
PAW double counting = 51928.27405553 -50220.21461275
entropy T*S EENTRO = 0.00695174
eigenvalues EBANDS = -2905.52937668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.72796324 eV
energy without entropy = -389.73491497 energy(sigma->0) = -389.73028048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.4239023E+03 (-0.4386873E+02)
number of electron 674.0000008 magnetization 65.9160037
augmentation part 181.6243385 magnetization 45.8978272
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -6.645048 electrons x Angstroem
Tr[quadrupol] -14425.700356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.291828 eV
added-field ion interaction -95.533127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15055E+02 rms(broyden)= 0.15054E+02
rms(prec ) = 0.20408E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5711
1.0063 0.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1256.82733776
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403476.30859148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49481724
PAW double counting = 55401.96504826 -53723.58712210
entropy T*S EENTRO = 0.00128654
eigenvalues EBANDS = -2395.94492589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -813.63026173 eV
energy without entropy = -813.63154826 energy(sigma->0) = -813.63069057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9953
total energy-change (2. order) : 0.3243482E+03 (-0.1054892E+02)
number of electron 674.0000009 magnetization 62.9023057
augmentation part 195.1615729 magnetization 51.1515448
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.461543 electrons x Angstroem
Tr[quadrupol] -14423.142660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.062493 eV
added-field ion interaction 34.094131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89876E+01 rms(broyden)= 0.89873E+01
rms(prec ) = 0.10099E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
1.3428 0.3158 0.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.68393069
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403299.58319035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24729905
PAW double counting = 57212.66897183 -55557.91604288
entropy T*S EENTRO = 0.00286185
eigenvalues EBANDS = -2355.30782289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -489.28210475 eV
energy without entropy = -489.28496660 energy(sigma->0) = -489.28305870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) : 0.6533290E+02 (-0.6752183E+01)
number of electron 674.0000009 magnetization 59.8866226
augmentation part 199.7987181 magnetization 50.1060740
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.721150 electrons x Angstroem
Tr[quadrupol] -14401.544998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015215 eV
added-field ion interaction -21.125923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61373E+01 rms(broyden)= 0.61371E+01
rms(prec ) = 0.84255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
1.7096 0.6901 0.3434 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.51115539
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -402616.32875516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.84231659
PAW double counting = 60045.32865224 -58422.52532263
entropy T*S EENTRO = -0.01195971
eigenvalues EBANDS = -2890.68717562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.94920095 eV
energy without entropy = -423.93724124 energy(sigma->0) = -423.94521438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) : 0.5322997E+02 (-0.3594622E+01)
number of electron 674.0000009 magnetization 57.5250892
augmentation part 200.1448343 magnetization 41.6749556
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.623816 electrons x Angstroem
Tr[quadrupol] -14427.239276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.077140 eV
added-field ion interaction -57.259060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28206E+01 rms(broyden)= 0.28205E+01
rms(prec ) = 0.37656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
1.8704 0.6661 0.6661 0.3290 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.31609198
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403249.25229755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.45949810
PAW double counting = 60760.83908516 -59133.18731403
entropy T*S EENTRO = 0.01715272
eigenvalues EBANDS = -2177.83333398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.71922966 eV
energy without entropy = -370.73638237 energy(sigma->0) = -370.72494723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.1387704E+02 (-0.1631300E+01)
number of electron 674.0000009 magnetization 56.1449250
augmentation part 200.9243820 magnetization 40.3356450
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.354986 electrons x Angstroem
Tr[quadrupol] -14430.294955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003687 eV
added-field ion interaction 12.517527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39992E+01 rms(broyden)= 0.39983E+01
rms(prec ) = 0.53717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
2.1830 0.7301 0.5103 0.5103 0.2991 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.16613314
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403242.14532511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63824358
PAW double counting = 61430.26991608 -59808.08085741
entropy T*S EENTRO = -0.01288119
eigenvalues EBANDS = -2260.35338743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.59627038 eV
energy without entropy = -384.58338920 energy(sigma->0) = -384.59197665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9917
total energy-change (2. order) : 0.1176456E+02 (-0.4565282E+00)
number of electron 674.0000009 magnetization 55.0274632
augmentation part 201.0300060 magnetization 40.0926747
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.369282 electrons x Angstroem
Tr[quadrupol] -14424.981512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003990 eV
added-field ion interaction 11.919842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22615E+01 rms(broyden)= 0.22614E+01
rms(prec ) = 0.27588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
2.0934 0.5559 0.5559 0.1212 0.5762 0.5475 0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.56814479
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403151.62017099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20854195
PAW double counting = 61930.90661780 -60314.79309434
entropy T*S EENTRO = -0.01080150
eigenvalues EBANDS = -2332.01283631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.83171063 eV
energy without entropy = -372.82090914 energy(sigma->0) = -372.82811013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10105
total energy-change (2. order) : 0.1990240E+01 (-0.1491312E+00)
number of electron 674.0000009 magnetization 54.2357909
augmentation part 201.0781290 magnetization 38.9534498
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.441733 electrons x Angstroem
Tr[quadrupol] -14421.614756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005709 eV
added-field ion interaction 11.622500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15671E+01 rms(broyden)= 0.15670E+01
rms(prec ) = 0.18250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.0798 0.6314 0.6314 0.1212 0.4803 0.4803 0.2934 0.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.26908402
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403083.45066257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16207512
PAW double counting = 61762.10145567 -60143.90579803
entropy T*S EENTRO = -0.01406218
eigenvalues EBANDS = -2399.92545028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.84147029 eV
energy without entropy = -370.82740811 energy(sigma->0) = -370.83678290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) :-0.2092118E+01 (-0.8959245E-01)
number of electron 674.0000009 magnetization 51.4656102
augmentation part 201.0067054 magnetization 35.5416736
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.452817 electrons x Angstroem
Tr[quadrupol] -14420.274852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005999 eV
added-field ion interaction 14.616222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12573E+01 rms(broyden)= 0.12573E+01
rms(prec ) = 0.13897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
2.1150 0.9164 0.9164 0.5975 0.4682 0.4682 0.2945 0.1212 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.26251540
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403056.25397411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.76372212
PAW double counting = 61731.17196765 -60112.32250771
entropy T*S EENTRO = -0.00874257
eigenvalues EBANDS = -2430.46845654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.93358781 eV
energy without entropy = -372.92484523 energy(sigma->0) = -372.93067362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) :-0.8607017E+01 (-0.2441657E+00)
number of electron 674.0000009 magnetization 48.9209116
augmentation part 200.9981882 magnetization 33.4541831
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.344310 electrons x Angstroem
Tr[quadrupol] -14416.827373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003468 eV
added-field ion interaction 20.359422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14141E+01 rms(broyden)= 0.14140E+01
rms(prec ) = 0.17137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
2.1269 1.0720 1.0720 0.7286 0.5538 0.5538 0.4261 0.1212 0.2792 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.00824667
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -402996.04905784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.81115986
PAW double counting = 61850.70322259 -60232.48129517
entropy T*S EENTRO = -0.01113021
eigenvalues EBANDS = -2498.44363856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.54060471 eV
energy without entropy = -381.52947450 energy(sigma->0) = -381.53689464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11434
total energy-change (2. order) :-0.6223621E+01 (-0.2246442E+00)
number of electron 674.0000009 magnetization 47.2009035
augmentation part 200.5178121 magnetization 32.0076894
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.176584 electrons x Angstroem
Tr[quadrupol] -14418.178604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000912 eV
added-field ion interaction 12.022166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14307E+01 rms(broyden)= 0.14307E+01
rms(prec ) = 0.18156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.0678 1.0721 1.0721 1.0242 0.5924 0.5924 0.1212 0.3706 0.3211 0.3211
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.67354626
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403061.57866493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.13236396
PAW double counting = 61851.91318547 -60231.97111654
entropy T*S EENTRO = -0.00702914
eigenvalues EBANDS = -2428.84839919
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.76422615 eV
energy without entropy = -387.75719702 energy(sigma->0) = -387.76188311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10767
total energy-change (2. order) :-0.1245138E+01 (-0.1170987E+00)
number of electron 674.0000009 magnetization 44.9503860
augmentation part 200.1912723 magnetization 29.7911903
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.119052 electrons x Angstroem
Tr[quadrupol] -14420.206076
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction 4.198026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92831E+00 rms(broyden)= 0.92829E+00
rms(prec ) = 0.11565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
1.9273 1.9273 0.9091 0.9091 0.6496 0.6496 0.4747 0.4747 0.1212 0.2900
0.2390 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.84990406
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403129.42492520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.09485684
PAW double counting = 61782.98575259 -60161.41517943
entropy T*S EENTRO = -0.00708976
eigenvalues EBANDS = -2355.01457116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00936409 eV
energy without entropy = -389.00227433 energy(sigma->0) = -389.00700084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11006
total energy-change (2. order) :-0.3557066E+01 (-0.1054105E+00)
number of electron 674.0000009 magnetization 43.8646727
augmentation part 199.9742743 magnetization 29.0670045
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.035304 electrons x Angstroem
Tr[quadrupol] -14421.172048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 1.666247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83631E+00 rms(broyden)= 0.83585E+00
rms(prec ) = 0.10004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.0434 2.0434 0.9227 0.6767 0.6767 0.7867 0.4725 0.4725 0.1212 0.2954
0.2420 0.1854 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31850270
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403148.36529148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.40260028
PAW double counting = 61701.55508441 -60079.60762994
entropy T*S EENTRO = -0.00801732
eigenvalues EBANDS = -2334.78356686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.56643025 eV
energy without entropy = -392.55841293 energy(sigma->0) = -392.56375781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.1514800E+01 (-0.3395555E-01)
number of electron 674.0000009 magnetization 41.9735121
augmentation part 200.2949526 magnetization 28.3048011
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.133922 electrons x Angstroem
Tr[quadrupol] -14419.955110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000525 eV
added-field ion interaction 7.119787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75681E+00 rms(broyden)= 0.75649E+00
rms(prec ) = 0.91608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.1267 2.1267 0.7741 0.7741 0.8530 0.8530 0.5103 0.5103 0.1212 0.3124
0.3124 0.2976 0.2337 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77155525
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403109.75146484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.29234769
PAW double counting = 61650.68127499 -60028.87279070
entropy T*S EENTRO = -0.01185491
eigenvalues EBANDS = -2379.11218551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.08123008 eV
energy without entropy = -394.06937517 energy(sigma->0) = -394.07727844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10821
total energy-change (2. order) :-0.2118997E+01 (-0.3597653E-01)
number of electron 674.0000009 magnetization 40.0600170
augmentation part 200.3899819 magnetization 27.1550340
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.183845 electrons x Angstroem
Tr[quadrupol] -14419.725644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000989 eV
added-field ion interaction 9.773885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72148E+00 rms(broyden)= 0.72146E+00
rms(prec ) = 0.85335E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7248
2.1807 2.1807 0.9159 0.9159 0.8218 0.8218 0.5511 0.5511 0.4080 0.4080
0.1212 0.3079 0.2750 0.2268 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.42518854
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403097.72903588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.54388656
PAW double counting = 61617.73052175 -59996.06710758
entropy T*S EENTRO = -0.01434196
eigenvalues EBANDS = -2394.01122623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.20022685 eV
energy without entropy = -396.18588489 energy(sigma->0) = -396.19544619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11284
total energy-change (2. order) :-0.1750815E+01 (-0.3625033E-01)
number of electron 674.0000009 magnetization 35.6624775
augmentation part 200.4073029 magnetization 23.5038694
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.198931 electrons x Angstroem
Tr[quadrupol] -14419.870469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001158 eV
added-field ion interaction 11.169497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71476E+00 rms(broyden)= 0.71475E+00
rms(prec ) = 0.82929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7778
2.6088 2.3114 1.2926 1.2926 0.6931 0.6931 0.5361 0.5361 0.6041 0.5158
0.1212 0.3237 0.2833 0.1864 0.2229 0.2229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.82063155
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403097.56580215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.26631409
PAW double counting = 61583.19649544 -59961.40994187
entropy T*S EENTRO = -0.01423018
eigenvalues EBANDS = -2396.16639708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.95104226 eV
energy without entropy = -397.93681207 energy(sigma->0) = -397.94629886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12744
total energy-change (2. order) :-0.3338668E+01 (-0.1303770E+00)
number of electron 674.0000009 magnetization 31.1180991
augmentation part 200.3926053 magnetization 20.4906802
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.217093 electrons x Angstroem
Tr[quadrupol] -14420.166450
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001379 eV
added-field ion interaction 10.893799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63362E+00 rms(broyden)= 0.63361E+00
rms(prec ) = 0.70790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
4.0379 2.3672 1.4637 1.4637 0.7464 0.7464 0.7856 0.5364 0.5364 0.4637
0.4637 0.1212 0.3341 0.2820 0.2363 0.1866 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.54471267
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403102.96012964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.91118967
PAW double counting = 61478.36364528 -59855.85575963
entropy T*S EENTRO = -0.01575556
eigenvalues EBANDS = -2392.19950141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.28971067 eV
energy without entropy = -401.27395511 energy(sigma->0) = -401.28445881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12960
total energy-change (2. order) :-0.3983343E+01 (-0.1427686E+00)
number of electron 674.0000009 magnetization 27.3123398
augmentation part 200.2152998 magnetization 18.2583359
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.073153 electrons x Angstroem
Tr[quadrupol] -14421.733965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction 3.452564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53189E+00 rms(broyden)= 0.53188E+00
rms(prec ) = 0.57035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9230
5.1318 2.3251 1.5426 1.5426 0.7707 0.7707 0.7649 0.5420 0.5420 0.5937
0.1212 0.3748 0.3748 0.3147 0.2821 0.2341 0.1865 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10470007
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403139.45434241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.00309180
PAW double counting = 61362.13770888 -59738.46659958
entropy T*S EENTRO = -0.01180200
eigenvalues EBANDS = -2350.50769887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.27305415 eV
energy without entropy = -405.26125215 energy(sigma->0) = -405.26912015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12382
total energy-change (2. order) :-0.2964356E+01 (-0.8396390E-01)
number of electron 674.0000009 magnetization 24.0687693
augmentation part 200.0796700 magnetization 16.5803815
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.073467 electrons x Angstroem
Tr[quadrupol] -14423.358434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000158 eV
added-field ion interaction -3.467378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47531E+00 rms(broyden)= 0.47530E+00
rms(prec ) = 0.49180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
5.9725 2.3699 1.5902 1.5902 0.7936 0.7936 0.6690 0.6690 0.5524 0.5524
0.4162 0.4162 0.1212 0.3250 0.2851 0.2365 0.2365 0.1865 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.18475695
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403171.02195363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60709022
PAW double counting = 61297.13720624 -59673.04473544
entropy T*S EENTRO = -0.02329786
eigenvalues EBANDS = -2312.99836479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.23741037 eV
energy without entropy = -408.21411250 energy(sigma->0) = -408.22964441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11723
total energy-change (2. order) :-0.1959826E+01 (-0.4464654E-01)
number of electron 674.0000009 magnetization 23.2361010
augmentation part 200.0218866 magnetization 17.1835803
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.190998 electrons x Angstroem
Tr[quadrupol] -14424.664744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001067 eV
added-field ion interaction -9.014460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48145E+00 rms(broyden)= 0.48143E+00
rms(prec ) = 0.48790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
5.9758 2.3709 1.5906 1.5906 0.7937 0.7937 0.6685 0.6685 0.5525 0.5525
0.4156 0.4156 0.1212 0.3247 0.2851 0.2364 0.2364 0.1865 0.1992 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.63676561
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403190.62168048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.95132067
PAW double counting = 61240.61052366 -59616.35839784
entropy T*S EENTRO = -0.02925891
eigenvalues EBANDS = -2288.30839708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19723641 eV
energy without entropy = -410.16797750 energy(sigma->0) = -410.18748344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10478
total energy-change (2. order) :-0.6214258E+00 (-0.4252555E-02)
number of electron 674.0000009 magnetization 23.9028257
augmentation part 199.9234339 magnetization 18.0349614
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.217571 electrons x Angstroem
Tr[quadrupol] -14425.085072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001385 eV
added-field ion interaction -8.321137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49384E+00 rms(broyden)= 0.49367E+00
rms(prec ) = 0.50181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
5.9859 2.3162 1.5626 1.5626 0.5730 0.7923 0.7923 0.6773 0.6773 0.5514
0.5514 0.4725 0.4725 0.1212 0.3409 0.2874 0.2571 0.2346 0.2000 0.1868
0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32977052
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403195.65279206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39832589
PAW double counting = 61222.99987812 -59598.65266378
entropy T*S EENTRO = -0.03579269
eigenvalues EBANDS = -2284.12727611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81866218 eV
energy without entropy = -410.78286948 energy(sigma->0) = -410.80673128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) : 0.2146562E+00 (-0.3610360E-02)
number of electron 674.0000009 magnetization 22.8831587
augmentation part 199.3146979 magnetization 16.6687661
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.234016 electrons x Angstroem
Tr[quadrupol] -14425.218780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001602 eV
added-field ion interaction -9.648334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88509E+00 rms(broyden)= 0.88299E+00
rms(prec ) = 0.10051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
6.1662 2.2905 1.5562 1.5562 0.7942 0.7942 0.4599 0.6730 0.6730 0.5529
0.5529 0.4658 0.4658 0.1212 0.3404 0.2876 0.2547 0.2347 0.1997 0.1864
0.1831 0.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.00235613
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403204.22850539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.65519673
PAW double counting = 61243.68385992 -59619.44978750
entropy T*S EENTRO = -0.03261632
eigenvalues EBANDS = -2274.15639746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60400594 eV
energy without entropy = -410.57138962 energy(sigma->0) = -410.59313383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.3908668E+00 (-0.1070069E-01)
number of electron 674.0000009 magnetization 25.1895020
augmentation part 199.2298147 magnetization 19.6459370
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.299804 electrons x Angstroem
Tr[quadrupol] -14426.020662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002630 eV
added-field ion interaction -13.255224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94897E+00 rms(broyden)= 0.94881E+00
rms(prec ) = 0.10746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
6.0072 2.2336 1.6811 1.5512 1.5512 0.8013 0.8013 0.6839 0.6839 0.5461
0.5461 0.4838 0.4838 0.1212 0.3300 0.3300 0.2662 0.2662 0.2288 0.2049
0.1857 0.1899 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.39443866
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403223.48721859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75483586
PAW double counting = 61234.03275645 -59609.71352116
entropy T*S EENTRO = -0.03310439
eigenvalues EBANDS = -2251.86494754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99487275 eV
energy without entropy = -410.96176837 energy(sigma->0) = -410.98383796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12761
total energy-change (2. order) : 0.1561661E+01 (-0.1744081E-01)
number of electron 674.0000009 magnetization 26.9148969
augmentation part 200.0571091 magnetization 20.0213947
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.130659 electrons x Angstroem
Tr[quadrupol] -14424.430412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction -5.776834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47556E+00 rms(broyden)= 0.47028E+00
rms(prec ) = 0.48252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9330
6.0656 3.0147 2.2106 1.5234 1.5234 0.7886 0.7886 0.7990 0.7990 0.5247
0.5247 0.5590 0.5248 0.4645 0.1212 0.3201 0.3201 0.2642 0.2642 0.2398
0.1866 0.2158 0.1969 0.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87495952
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403188.05579372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72523165
PAW double counting = 61273.93169120 -59649.86598187
entropy T*S EENTRO = -0.02678321
eigenvalues EBANDS = -2293.93842306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43321154 eV
energy without entropy = -409.40642833 energy(sigma->0) = -409.42428380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12737
total energy-change (2. order) :-0.1046932E+01 (-0.1477517E-01)
number of electron 674.0000009 magnetization 27.7409010
augmentation part 199.6837529 magnetization 20.5539927
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.112745 electrons x Angstroem
Tr[quadrupol] -14424.424286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction -4.648388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68223E+00 rms(broyden)= 0.68074E+00
rms(prec ) = 0.73889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
6.1657 3.5980 2.2156 1.5564 1.5564 0.9345 0.9345 0.7473 0.7473 0.5345
0.5345 0.5759 0.5759 0.4336 0.3408 0.3408 0.1212 0.2882 0.2327 0.2327
0.2355 0.2181 0.1866 0.1986 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00353286
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403191.58235479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.94505651
PAW double counting = 61296.15796104 -59672.12417046
entropy T*S EENTRO = -0.01809749
eigenvalues EBANDS = -2291.78395921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48014357 eV
energy without entropy = -410.46204608 energy(sigma->0) = -410.47411108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12511
total energy-change (2. order) : 0.7381000E-01 (-0.1363993E-01)
number of electron 674.0000009 magnetization 29.3631125
augmentation part 199.7024834 magnetization 21.5446216
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.102751 electrons x Angstroem
Tr[quadrupol] -14424.219705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -4.236353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63068E+00 rms(broyden)= 0.63061E+00
rms(prec ) = 0.69542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
6.3379 5.0540 2.2442 1.6068 1.6068 1.0912 1.0912 0.7555 0.7555 0.6205
0.6205 0.5442 0.5442 0.4654 0.3987 0.1212 0.3369 0.2939 0.2649 0.2649
0.2374 0.2265 0.1866 0.2016 0.1938 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41563055
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403184.32895445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22220375
PAW double counting = 61306.91942851 -59682.90330443
entropy T*S EENTRO = -0.01335245
eigenvalues EBANDS = -2299.63987302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40633358 eV
energy without entropy = -410.39298113 energy(sigma->0) = -410.40188276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13675
total energy-change (2. order) : 0.3380051E+00 (-0.3167928E-01)
number of electron 674.0000009 magnetization 30.1621538
augmentation part 200.1339572 magnetization 20.8710328
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.001134 electrons x Angstroem
Tr[quadrupol] -14422.843804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.046760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71408E+00 rms(broyden)= 0.71227E+00
rms(prec ) = 0.74806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0123
6.1439 6.1107 2.2629 1.5865 1.5865 1.1358 1.1358 0.7587 0.7587 0.6408
0.6408 0.5453 0.5453 0.4777 0.3852 0.3492 0.2907 0.1212 0.2536 0.2536
0.2376 0.2376 0.1865 0.2026 0.1935 0.1452 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60553280
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403146.97052307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.62103450
PAW double counting = 61325.99937548 -59702.09674422
entropy T*S EENTRO = -0.01063319
eigenvalues EBANDS = -2341.13825878
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06832852 eV
energy without entropy = -410.05769533 energy(sigma->0) = -410.06478412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.7947289E+00 (-0.3655745E-02)
number of electron 674.0000009 magnetization 21.9160530
augmentation part 200.1393049 magnetization 12.3821862
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.030623 electrons x Angstroem
Tr[quadrupol] -14422.458665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 1.262552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74667E+00 rms(broyden)= 0.74660E+00
rms(prec ) = 0.78168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
7.3259 3.5180 2.1313 1.6719 1.6719 1.1473 1.1473 0.7709 0.7640 0.7640
0.6464 0.6464 0.5434 0.5434 0.5040 0.3690 0.3690 0.1212 0.2676 0.2676
0.2795 0.2795 0.2366 0.2128 0.1974 0.1865 0.1826 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91481753
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403140.00464985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84532300
PAW double counting = 61334.54972992 -59710.67324965
entropy T*S EENTRO = -0.01152653
eigenvalues EBANDS = -2349.40538975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.86305738 eV
energy without entropy = -410.85153085 energy(sigma->0) = -410.85921520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15763
total energy-change (2. order) :-0.1061248E+01 (-0.6762268E-01)
number of electron 674.0000009 magnetization 12.6992302
augmentation part 200.0983063 magnetization 6.5995578
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.244553 electrons x Angstroem
Tr[quadrupol] -14425.821933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001750 eV
added-field ion interaction -9.353111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61230E+00 rms(broyden)= 0.61228E+00
rms(prec ) = 0.64620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0649
10.1526 2.2683 2.2683 2.0594 1.9132 1.9132 1.1757 1.1757 0.7730 0.7730
0.6618 0.6618 0.5435 0.5435 0.4895 0.3976 0.3976 0.1212 0.2773 0.2773
0.3140 0.2960 0.2619 0.2358 0.2146 0.1975 0.1865 0.1825 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.29743219
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403190.66902524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67982973
PAW double counting = 61269.73784700 -59645.91613729
entropy T*S EENTRO = -0.02534789
eigenvalues EBANDS = -2287.95079150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.92430504 eV
energy without entropy = -411.89895715 energy(sigma->0) = -411.91585574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16074
total energy-change (2. order) :-0.7839042E+00 (-0.5767242E-01)
number of electron 674.0000009 magnetization 6.7630203
augmentation part 199.9191873 magnetization 4.9965475
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.528686 electrons x Angstroem
Tr[quadrupol] -14429.569455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008177 eV
added-field ion interaction -20.219937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60854E+00 rms(broyden)= 0.60837E+00
rms(prec ) = 0.65804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
11.6592 2.3452 2.3452 2.0513 1.9878 1.9878 1.1730 1.1730 0.7756 0.7756
0.6686 0.6686 0.5427 0.5427 0.4560 0.4133 0.4133 0.1212 0.2696 0.2696
0.3236 0.2980 0.2706 0.2330 0.2208 0.2208 0.1974 0.1866 0.1816 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.42417868
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403242.00574628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99702185
PAW double counting = 61200.81346542 -59577.00283308
entropy T*S EENTRO = -0.00497582
eigenvalues EBANDS = -2225.85120792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.70820920 eV
energy without entropy = -412.70323338 energy(sigma->0) = -412.70655060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14165
total energy-change (2. order) :-0.8779898E+00 (-0.1713318E-01)
number of electron 674.0000009 magnetization 5.7821142
augmentation part 200.0362413 magnetization 4.7285095
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.632679 electrons x Angstroem
Tr[quadrupol] -14430.339487
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011711 eV
added-field ion interaction -41.186421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46122E+00 rms(broyden)= 0.46106E+00
rms(prec ) = 0.53152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
12.2295 2.3832 2.3832 2.0097 2.0097 1.9771 1.1824 1.1824 0.7768 0.7768
0.6882 0.6882 0.5434 0.5434 0.5054 0.3389 0.3389 0.3666 0.3666 0.1212
0.2811 0.2811 0.3027 0.3027 0.2567 0.2351 0.2139 0.1865 0.1975 0.1816
0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.45416083
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403259.22755050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.17444876
PAW double counting = 61158.63092875 -59534.82442148
entropy T*S EENTRO = 0.01711768
eigenvalues EBANDS = -2187.73277102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58619903 eV
energy without entropy = -413.60331671 energy(sigma->0) = -413.59190492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10979
total energy-change (2. order) :-0.2574312E+00 (-0.2294576E-02)
number of electron 674.0000009 magnetization 6.0502146
augmentation part 200.0449641 magnetization 5.1655435
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.630404 electrons x Angstroem
Tr[quadrupol] -14429.922838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011626 eV
added-field ion interaction -48.561858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38937E+00 rms(broyden)= 0.38936E+00
rms(prec ) = 0.44369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
13.1095 2.4293 2.4293 2.0542 2.0542 1.9292 1.1917 1.1917 0.7806 0.7806
0.6827 0.6827 0.5805 0.5805 0.5477 0.5477 0.5524 0.3825 0.3825 0.1212
0.2757 0.2757 0.3135 0.2932 0.2604 0.2354 0.2123 0.2077 0.1979 0.1866
0.1807 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.07880832
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403254.08478492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85883951
PAW double counting = 61165.50112699 -59541.92370264
entropy T*S EENTRO = 0.01047643
eigenvalues EBANDS = -2185.20628191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.84363028 eV
energy without entropy = -413.85410670 energy(sigma->0) = -413.84712242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.3388009E+00 (-0.2909776E-02)
number of electron 674.0000009 magnetization 4.4318144
augmentation part 200.0619491 magnetization 3.5296740
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.617653 electrons x Angstroem
Tr[quadrupol] -14429.456391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011161 eV
added-field ion interaction -51.265344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35705E+00 rms(broyden)= 0.35704E+00
rms(prec ) = 0.40002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
17.0297 2.3311 2.3311 2.2484 2.2484 1.8812 1.2412 1.2412 0.9371 0.9371
0.7708 0.7708 0.6379 0.5434 0.5434 0.5762 0.5762 0.4211 0.3784 0.3549
0.1212 0.2746 0.2746 0.2900 0.2900 0.2482 0.2361 0.2158 0.1976 0.1866
0.1498 0.1827 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.37578725
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403243.31646077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46089227
PAW double counting = 61181.07678307 -59557.78044327
entropy T*S EENTRO = 0.01111253
eigenvalues EBANDS = -2192.93199026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18243122 eV
energy without entropy = -414.19354375 energy(sigma->0) = -414.18613540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13075
total energy-change (2. order) :-0.5057252E+00 (-0.7896863E-02)
number of electron 674.0000009 magnetization 3.5614831
augmentation part 200.1077391 magnetization 2.9004838
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.653869 electrons x Angstroem
Tr[quadrupol] -14429.521212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012508 eV
added-field ion interaction -54.271254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32844E+00 rms(broyden)= 0.32843E+00
rms(prec ) = 0.38802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
18.8100 2.2715 2.2715 2.4000 2.4000 1.5222 1.4482 1.4482 1.0271 1.0271
0.7744 0.7744 0.5413 0.5413 0.5920 0.5920 0.5529 0.5529 0.3797 0.3797
0.1212 0.2756 0.2756 0.2943 0.2943 0.2945 0.2461 0.2360 0.2149 0.1976
0.1866 0.1498 0.1818 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.36853097
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403228.89547613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84824553
PAW double counting = 61180.28010238 -59557.33672433
entropy T*S EENTRO = 0.00558622
eigenvalues EBANDS = -2203.88030904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.68815643 eV
energy without entropy = -414.69374265 energy(sigma->0) = -414.69001850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.1112523E+00 (-0.1897253E-02)
number of electron 674.0000009 magnetization 2.6221354
augmentation part 200.1263065 magnetization 2.1519917
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.647725 electrons x Angstroem
Tr[quadrupol] -14429.357119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012274 eV
added-field ion interaction -51.828707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24750E+00 rms(broyden)= 0.24750E+00
rms(prec ) = 0.28694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
20.6774 2.5558 2.5558 2.1934 2.1934 1.6367 1.6367 1.4259 1.0459 1.0459
0.7770 0.7770 0.5980 0.5980 0.5367 0.5367 0.6108 0.5516 0.5516 0.3637
0.3637 0.1212 0.2753 0.2753 0.3126 0.2834 0.2834 0.2438 0.2366 0.2153
0.1976 0.1866 0.1498 0.1819 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.81131193
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403213.74632121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53698602
PAW double counting = 61207.32494738 -59584.87354659
entropy T*S EENTRO = 0.00343858
eigenvalues EBANDS = -2220.77811277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79940871 eV
energy without entropy = -414.80284729 energy(sigma->0) = -414.80055490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10781
total energy-change (2. order) :-0.2789584E+00 (-0.1414850E-02)
number of electron 674.0000009 magnetization 2.0348988
augmentation part 200.1359632 magnetization 1.7745479
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.631294 electrons x Angstroem
Tr[quadrupol] -14429.240201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011659 eV
added-field ion interaction -46.746868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20130E+00 rms(broyden)= 0.20130E+00
rms(prec ) = 0.23424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3306
21.5188 2.5883 2.5883 2.1651 2.1651 1.7186 1.7186 1.4721 1.0671 1.0671
0.7810 0.7810 0.6291 0.6291 0.6435 0.5368 0.5368 0.5631 0.5631 0.3810
0.3810 0.1212 0.2752 0.2752 0.3254 0.2866 0.2866 0.2576 0.2438 0.2361
0.2151 0.1976 0.1866 0.1498 0.1819 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.89376556
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403197.29023201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09927332
PAW double counting = 61219.70651468 -59597.54147185
entropy T*S EENTRO = 0.00148985
eigenvalues EBANDS = -2241.86959458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07836708 eV
energy without entropy = -415.07985694 energy(sigma->0) = -415.07886370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.1918464E+00 (-0.8178449E-03)
number of electron 674.0000009 magnetization 1.7728382
augmentation part 200.1412869 magnetization 1.6319289
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.613898 electrons x Angstroem
Tr[quadrupol] -14429.123574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011026 eV
added-field ion interaction -41.795407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18189E+00 rms(broyden)= 0.18189E+00
rms(prec ) = 0.21836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
21.8367 2.6335 2.6335 2.1493 2.1493 1.7382 1.7382 1.4729 1.0894 1.0894
0.7851 0.7851 0.6906 0.6906 0.6164 0.5391 0.5391 0.5624 0.5624 0.3961
0.3961 0.3573 0.1212 0.2754 0.2754 0.2908 0.2908 0.2787 0.2449 0.2356
0.2155 0.2155 0.1976 0.1866 0.1498 0.1819 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.84586018
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403183.66994784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.81281719
PAW double counting = 61218.17169662 -59596.07754434
entropy T*S EENTRO = 0.00073830
eigenvalues EBANDS = -2260.27572157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27021352 eV
energy without entropy = -415.27095182 energy(sigma->0) = -415.27045962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) :-0.8174869E-01 (-0.5580625E-03)
number of electron 674.0000009 magnetization 1.4505530
augmentation part 200.1475434 magnetization 1.3531070
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.593298 electrons x Angstroem
Tr[quadrupol] -14428.835769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010298 eV
added-field ion interaction -38.622724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15679E+00 rms(broyden)= 0.15679E+00
rms(prec ) = 0.18890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
22.1984 2.7327 2.7327 2.1337 2.1337 1.6811 1.6811 1.4569 1.1470 1.1470
0.7837 0.7837 0.8380 0.8380 0.5413 0.5413 0.5735 0.5735 0.5393 0.5393
0.4001 0.1212 0.2755 0.2755 0.3481 0.3155 0.3155 0.2875 0.2684 0.2429
0.2368 0.2154 0.1976 0.1866 0.1498 0.1820 0.1691 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.01927064
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403170.57731925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64949775
PAW double counting = 61219.30728737 -59597.28975034
entropy T*S EENTRO = -0.00000029
eigenvalues EBANDS = -2276.38283605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35196221 eV
energy without entropy = -415.35196193 energy(sigma->0) = -415.35196212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.8255782E-01 (-0.7559941E-03)
number of electron 674.0000009 magnetization 1.0527498
augmentation part 200.1588125 magnetization 1.0012972
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.562479 electrons x Angstroem
Tr[quadrupol] -14428.309382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009256 eV
added-field ion interaction -34.938254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11779E+00 rms(broyden)= 0.11779E+00
rms(prec ) = 0.13941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3288
22.7154 2.8813 2.8813 2.1272 2.1272 1.9485 1.4934 1.4934 1.1878 1.1878
1.0239 1.0239 0.7773 0.7773 0.5966 0.5966 0.5391 0.5391 0.5688 0.5688
0.4934 0.3606 0.3606 0.1212 0.2753 0.2753 0.3058 0.2871 0.2871 0.2562
0.2426 0.2364 0.2151 0.1976 0.1866 0.1498 0.1819 0.1695 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.70478268
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403151.51868769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45290901
PAW double counting = 61221.04417498 -59599.13504599
entropy T*S EENTRO = -0.00061686
eigenvalues EBANDS = -2298.90392413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43452004 eV
energy without entropy = -415.43390318 energy(sigma->0) = -415.43431442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11572
total energy-change (2. order) :-0.1426173E+00 (-0.8418858E-03)
number of electron 674.0000009 magnetization 0.8675164
augmentation part 200.1766110 magnetization 0.8659475
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.522035 electrons x Angstroem
Tr[quadrupol] -14427.516501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007973 eV
added-field ion interaction -30.868548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85521E-01 rms(broyden)= 0.85520E-01
rms(prec ) = 0.97876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
22.9326 3.0949 3.0949 2.1272 2.1272 2.2058 1.6360 1.6360 1.1702 1.1702
1.0485 1.0485 0.7782 0.7782 0.6200 0.6200 0.5387 0.5387 0.5920 0.5920
0.5471 0.1212 0.3720 0.3720 0.2754 0.2754 0.3469 0.2968 0.2907 0.2907
0.2506 0.2411 0.2368 0.2152 0.1976 0.1866 0.1498 0.1819 0.1694 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.77577163
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403126.35234301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18295496
PAW double counting = 61218.06266323 -59596.22150006
entropy T*S EENTRO = -0.00078522
eigenvalues EBANDS = -2327.94578683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57713735 eV
energy without entropy = -415.57635213 energy(sigma->0) = -415.57687561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.1482976E+00 (-0.7426833E-03)
number of electron 674.0000009 magnetization 0.9169736
augmentation part 200.1880427 magnetization 0.9146419
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.474692 electrons x Angstroem
Tr[quadrupol] -14426.622808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006592 eV
added-field ion interaction -26.652766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67915E-01 rms(broyden)= 0.67913E-01
rms(prec ) = 0.77941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
22.9316 3.6213 3.6213 2.1279 2.1279 2.2225 1.6407 1.6407 1.3347 1.3347
1.0524 1.0524 0.7794 0.7794 0.7430 0.7430 0.5862 0.5862 0.5391 0.5391
0.5224 0.5224 0.3657 0.3657 0.1212 0.2753 0.2753 0.3041 0.3041 0.2927
0.2779 0.2477 0.2367 0.2402 0.2152 0.1976 0.1866 0.1498 0.1819 0.1694
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.99293448
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403100.75095327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92828909
PAW double counting = 61218.56567971 -59596.76696720
entropy T*S EENTRO = -0.00103714
eigenvalues EBANDS = -2357.61526860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.72543497 eV
energy without entropy = -415.72439783 energy(sigma->0) = -415.72508926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12818
total energy-change (2. order) :-0.1142162E+00 (-0.1774538E-02)
number of electron 674.0000009 magnetization 0.3947222
augmentation part 200.1997890 magnetization 0.3196714
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.394440 electrons x Angstroem
Tr[quadrupol] -14425.049668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004552 eV
added-field ion interaction -20.969946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62482E-01 rms(broyden)= 0.62479E-01
rms(prec ) = 0.67732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
23.3915 3.8118 3.8118 2.1313 2.1313 2.1127 1.7927 1.7927 1.5521 1.5521
1.0566 1.0566 0.9534 0.7793 0.7793 0.6385 0.6385 0.5895 0.5895 0.5392
0.5392 0.5334 0.4264 0.1212 0.3573 0.3573 0.2753 0.2753 0.2989 0.2977
0.2977 0.2731 0.2474 0.2371 0.2383 0.2152 0.1976 0.1866 0.1498 0.1819
0.1694 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.67779524
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403060.58816464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63246184
PAW double counting = 61236.87754518 -59615.28467071
entropy T*S EENTRO = -0.00168287
eigenvalues EBANDS = -2403.07482312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83965113 eV
energy without entropy = -415.83796826 energy(sigma->0) = -415.83909018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11433
total energy-change (2. order) :-0.1498809E+00 (-0.6970265E-03)
number of electron 674.0000009 magnetization 0.0399537
augmentation part 200.2096279 magnetization 0.0286610
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.372336 electrons x Angstroem
Tr[quadrupol] -14424.220289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004056 eV
added-field ion interaction -18.683895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53346E-01 rms(broyden)= 0.53345E-01
rms(prec ) = 0.57692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
23.7071 5.9032 2.7628 2.7628 2.1328 2.1328 2.1146 1.6169 1.6169 1.2351
1.2351 1.0487 1.0487 0.7793 0.7793 0.7016 0.7016 0.5865 0.5865 0.5391
0.5391 0.5603 0.4861 0.3685 0.3589 0.3589 0.1212 0.2753 0.2753 0.3168
0.2913 0.2913 0.2708 0.2473 0.2370 0.2385 0.2152 0.1976 0.1866 0.1498
0.1819 0.1694 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.96434144
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403040.13889560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.38363887
PAW double counting = 61240.03462600 -59618.51135775
entropy T*S EENTRO = -0.00161269
eigenvalues EBANDS = -2425.64216031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98953208 eV
energy without entropy = -415.98791939 energy(sigma->0) = -415.98899452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11121
total energy-change (2. order) :-0.7936796E-01 (-0.4163258E-03)
number of electron 674.0000009 magnetization 0.0204659
augmentation part 200.2151199 magnetization 0.0640816
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.367363 electrons x Angstroem
Tr[quadrupol] -14423.760270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003948 eV
added-field ion interaction -18.434382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47250E-01 rms(broyden)= 0.47249E-01
rms(prec ) = 0.51838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
23.7563 6.9591 2.7561 2.7561 2.1330 2.1330 2.0967 1.6594 1.6594 1.3008
1.3008 1.0477 1.0477 0.7794 0.7794 0.7052 0.7052 0.6224 0.5392 0.5392
0.5885 0.5885 0.5188 0.4179 0.1212 0.3622 0.3622 0.2753 0.2753 0.3236
0.2936 0.2936 0.2947 0.2688 0.2468 0.2369 0.2388 0.2152 0.1976 0.1866
0.1498 0.1819 0.1694 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.21396263
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403031.06655237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26823393
PAW double counting = 61240.96019993 -59619.46752924
entropy T*S EENTRO = -0.00146514
eigenvalues EBANDS = -2434.89763774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06890004 eV
energy without entropy = -416.06743490 energy(sigma->0) = -416.06841166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.4906849E-01 (-0.2536702E-03)
number of electron 674.0000009 magnetization -0.0796159
augmentation part 200.2137756 magnetization -0.0412211
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.359274 electrons x Angstroem
Tr[quadrupol] -14423.409411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003776 eV
added-field ion interaction -18.028457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41798E-01 rms(broyden)= 0.41797E-01
rms(prec ) = 0.46913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
23.9744 5.3784 2.9575 2.0117 2.0117 1.8291 1.8291 1.6608 1.5530 1.5530
0.9557 0.9557 0.6374 0.6374 0.6617 0.6617 0.5244 0.5244 0.5948 0.4863
0.4113 0.2530 0.2530 0.3643 0.3643 0.1333 0.3057 0.3057 0.1632 0.1647
0.1691 0.1820 0.1860 0.2000 0.2750 0.2623 0.2318 0.2318 0.2475 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.62005902
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403025.31429021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.21163962
PAW double counting = 61243.99244926 -59622.51404656
entropy T*S EENTRO = -0.00156904
eigenvalues EBANDS = -2441.03409858
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11796854 eV
energy without entropy = -416.11639949 energy(sigma->0) = -416.11744552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12330
total energy-change (2. order) :-0.8151682E-02 (-0.5635912E-03)
number of electron 674.0000009 magnetization -0.0468152
augmentation part 200.1992230 magnetization 0.0200128
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.404950 electrons x Angstroem
Tr[quadrupol] -14423.926110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004797 eV
added-field ion interaction -20.320490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32018E-01 rms(broyden)= 0.32016E-01
rms(prec ) = 0.35950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
23.9990 6.1534 2.9479 2.0030 2.0030 2.1060 1.8704 1.8704 1.5187 1.5187
0.9545 0.9545 0.7667 0.7667 0.6556 0.6556 0.5155 0.5155 0.5913 0.5913
0.4192 0.2531 0.2531 0.3784 0.3784 0.1322 0.3420 0.3049 0.3049 0.1636
0.1648 0.1689 0.1820 0.1860 0.2000 0.2718 0.2314 0.2314 0.2525 0.2473
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.32700461
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403041.96196143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29502881
PAW double counting = 61237.54984422 -59615.94207546
entropy T*S EENTRO = -0.00107690
eigenvalues EBANDS = -2422.31477202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12612022 eV
energy without entropy = -416.12504332 energy(sigma->0) = -416.12576125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11285
total energy-change (2. order) :-0.4710761E-01 (-0.2301322E-03)
number of electron 674.0000009 magnetization -0.0464811
augmentation part 200.1915240 magnetization 0.0051846
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.405412 electrons x Angstroem
Tr[quadrupol] -14423.845103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004808 eV
added-field ion interaction -17.924442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28159E-01 rms(broyden)= 0.28159E-01
rms(prec ) = 0.32526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
24.0479 7.3764 2.9835 1.9928 1.9928 2.0432 2.0432 1.7453 1.6369 1.6369
0.9539 0.9539 0.9800 0.7580 0.6661 0.6661 0.5377 0.5377 0.5972 0.5972
0.4302 0.4302 0.2535 0.2535 0.1160 0.3691 0.3691 0.3326 0.3056 0.3056
0.1648 0.1708 0.1708 0.1820 0.1861 0.1989 0.2713 0.2335 0.2335 0.2517
0.2446 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.72304210
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403040.12566260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.25733395
PAW double counting = 61238.99603493 -59617.37111950
entropy T*S EENTRO = -0.00120542
eigenvalues EBANDS = -2426.57353925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17322783 eV
energy without entropy = -416.17202241 energy(sigma->0) = -416.17282602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.4264322E-01 (-0.1815608E-03)
number of electron 674.0000009 magnetization -0.0547055
augmentation part 200.1845248 magnetization -0.0147255
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.414946 electrons x Angstroem
Tr[quadrupol] -14423.033072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005037 eV
added-field ion interaction -31.964492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22794E-01 rms(broyden)= 0.22794E-01
rms(prec ) = 0.26106E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
24.0646 8.6639 2.9863 2.0117 2.0117 2.5016 1.9696 1.9696 1.5822 1.5822
0.9649 0.9649 0.9167 0.9167 0.6645 0.6645 0.6239 0.6239 0.5305 0.5305
0.5796 0.4274 0.3761 0.3761 0.2496 0.2496 0.1263 0.3397 0.3143 0.3017
0.3017 0.1648 0.1696 0.2029 0.2029 0.1817 0.1866 0.1996 0.2699 0.2306
0.2510 0.2418 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.68276373
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403039.57989408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22022504
PAW double counting = 61238.96285232 -59617.31797997
entropy T*S EENTRO = -0.00140049
eigenvalues EBANDS = -2413.10432555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21587105 eV
energy without entropy = -416.21447057 energy(sigma->0) = -416.21540422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.4536098E-01 (-0.1143869E-03)
number of electron 674.0000009 magnetization -0.0311020
augmentation part 200.1855945 magnetization -0.0018045
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.420781 electrons x Angstroem
Tr[quadrupol] -14422.931608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005180 eV
added-field ion interaction -32.413981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20673E-01 rms(broyden)= 0.20673E-01
rms(prec ) = 0.23963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
24.0140 9.8369 3.0593 2.0120 2.0120 2.5212 1.9498 1.9498 1.7316 1.7316
1.0489 1.0489 0.9774 0.9774 0.6615 0.6615 0.6719 0.6719 0.5387 0.5387
0.5945 0.5131 0.2462 0.2462 0.3797 0.3797 0.3818 0.1247 0.3459 0.3031
0.3031 0.3076 0.1648 0.1698 0.1780 0.1828 0.1861 0.1988 0.2700 0.2294
0.2294 0.2510 0.2413 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.23313201
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403038.57979986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17179609
PAW double counting = 61237.67446515 -59616.02443299
entropy T*S EENTRO = -0.00136248
eigenvalues EBANDS = -2413.65691791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26123203 eV
energy without entropy = -416.25986955 energy(sigma->0) = -416.26077787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.4338605E-01 (-0.7020985E-04)
number of electron 674.0000009 magnetization 0.0363504
augmentation part 200.1855655 magnetization 0.0517338
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.427517 electrons x Angstroem
Tr[quadrupol] -14423.026056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005347 eV
added-field ion interaction -30.381765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18248E-01 rms(broyden)= 0.18248E-01
rms(prec ) = 0.21265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
14.1687 8.0352 2.6131 2.6131 1.9635 1.9635 1.4776 1.4776 1.1344 1.1344
0.8425 0.8425 0.8521 0.6765 0.6765 0.7354 0.5539 0.5539 0.4899 0.4899
0.0754 0.3927 0.3794 0.3545 0.3069 0.3069 0.3207 0.3029 0.1648 0.1690
0.1809 0.1876 0.2079 0.1993 0.2287 0.2784 0.2652 0.2399 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.26518061
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403039.15978181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.12694760
PAW double counting = 61236.50995356 -59614.85434557
entropy T*S EENTRO = -0.00138154
eigenvalues EBANDS = -2415.11307889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30461808 eV
energy without entropy = -416.30323654 energy(sigma->0) = -416.30415757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11063
total energy-change (2. order) :-0.2494662E-01 (-0.3552460E-04)
number of electron 674.0000009 magnetization 0.0515796
augmentation part 200.1850545 magnetization 0.0472893
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.433853 electrons x Angstroem
Tr[quadrupol] -14423.166467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005507 eV
added-field ion interaction -28.243140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17120E-01 rms(broyden)= 0.17119E-01
rms(prec ) = 0.19932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2110
14.5121 8.0791 2.6404 2.6404 1.5498 1.5498 1.9897 1.9897 1.2148 1.2148
0.9258 0.8170 0.8170 0.6745 0.6745 0.7148 0.5917 0.5917 0.5060 0.5060
0.0789 0.4334 0.3745 0.3745 0.3203 0.3203 0.3401 0.3131 0.1648 0.1690
0.1810 0.1884 0.2084 0.1994 0.2856 0.2257 0.2744 0.2620 0.2401 0.2480
0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.40364549
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403040.74692613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10528700
PAW double counting = 61236.25250834 -59614.59312250
entropy T*S EENTRO = -0.00132130
eigenvalues EBANDS = -2415.67152356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32956469 eV
energy without entropy = -416.32824340 energy(sigma->0) = -416.32912426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9511
total energy-change (2. order) :-0.7563276E-02 (-0.1035114E-04)
number of electron 674.0000009 magnetization 0.0377608
augmentation part 200.1841336 magnetization 0.0272996
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.437814 electrons x Angstroem
Tr[quadrupol] -14423.270675
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005608 eV
added-field ion interaction -27.194743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16662E-01 rms(broyden)= 0.16662E-01
rms(prec ) = 0.19312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
14.9751 8.0950 2.7051 2.7051 1.5475 1.5475 1.9989 1.9989 1.3251 1.3251
0.9583 0.8197 0.8197 0.6876 0.6876 0.6968 0.6968 0.6769 0.4991 0.4991
0.0770 0.4664 0.4010 0.3657 0.3657 0.3205 0.3205 0.3297 0.3137 0.1690
0.1648 0.1810 0.1884 0.2068 0.1992 0.2836 0.2251 0.2696 0.2583 0.2401
0.2482 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.45194167
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403042.09073818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09916475
PAW double counting = 61236.01687782 -59614.35515501
entropy T*S EENTRO = -0.00124959
eigenvalues EBANDS = -2415.37985738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33712797 eV
energy without entropy = -416.33587838 energy(sigma->0) = -416.33671144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9289
total energy-change (2. order) :-0.5653324E-02 (-0.8851054E-05)
number of electron 674.0000009 magnetization 0.0145738
augmentation part 200.1829958 magnetization 0.0038931
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.445322 electrons x Angstroem
Tr[quadrupol] -14423.354309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005802 eV
added-field ion interaction -27.661049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16034E-01 rms(broyden)= 0.16034E-01
rms(prec ) = 0.18543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
14.9239 8.4472 2.8423 2.8423 1.5492 1.5492 2.0155 2.0155 1.8333 1.1809
0.9590 0.8887 0.8887 0.7730 0.7730 0.6618 0.6618 0.6031 0.6031 0.4993
0.4993 0.0746 0.4387 0.3817 0.3817 0.3469 0.3201 0.3201 0.3148 0.3090
0.1648 0.1689 0.1810 0.1872 0.2025 0.1997 0.2220 0.2715 0.2601 0.2601
0.2405 0.2471 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.98544187
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403044.45753210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09546754
PAW double counting = 61235.34128570 -59613.67670906
entropy T*S EENTRO = -0.00107829
eigenvalues EBANDS = -2412.55154490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34278129 eV
energy without entropy = -416.34170300 energy(sigma->0) = -416.34242186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9512
total energy-change (2. order) :-0.3722482E-02 (-0.1073218E-04)
number of electron 674.0000009 magnetization -0.0053656
augmentation part 200.1824940 magnetization -0.0131092
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.454882 electrons x Angstroem
Tr[quadrupol] -14423.454964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006054 eV
added-field ion interaction -28.254919 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15970E-01 rms(broyden)= 0.15969E-01
rms(prec ) = 0.18565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
14.9095 8.9807 2.9709 2.9709 1.6310 1.6310 2.1059 2.1059 1.8690 1.1814
0.9751 0.9111 0.9111 0.7799 0.7799 0.6619 0.6619 0.6433 0.6433 0.0731
0.4904 0.4904 0.4840 0.4210 0.3899 0.3518 0.3518 0.3159 0.3159 0.3146
0.3002 0.1648 0.1689 0.1811 0.1868 0.1997 0.1997 0.2217 0.2716 0.2611
0.2540 0.2404 0.2442 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.39131986
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.27955076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09365248
PAW double counting = 61234.56197874 -59612.89585942
entropy T*S EENTRO = -0.00059349
eigenvalues EBANDS = -2409.13933913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34650378 eV
energy without entropy = -416.34591029 energy(sigma->0) = -416.34630595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9223
total energy-change (2. order) :-0.1694763E-02 (-0.8738227E-05)
number of electron 674.0000009 magnetization -0.0169884
augmentation part 200.1840639 magnetization -0.0204213
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.463414 electrons x Angstroem
Tr[quadrupol] -14423.466127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006283 eV
added-field ion interaction -30.167537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17428E-01 rms(broyden)= 0.17426E-01
rms(prec ) = 0.20460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
12.3302 10.0114 2.9100 2.7568 2.1970 1.5356 1.5356 1.6884 1.5220 0.9487
0.7977 0.7977 0.6970 0.6970 0.6999 0.6154 0.6154 0.5007 0.5007 0.0660
0.4218 0.3915 0.3915 0.3691 0.3691 0.3197 0.3197 0.2926 0.1647 0.1683
0.1817 0.1817 0.2031 0.1973 0.2698 0.2550 0.2380 0.2380 0.2490 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.47847262
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.52819348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09267557
PAW double counting = 61234.08600391 -59612.42090780
entropy T*S EENTRO = 0.00027874
eigenvalues EBANDS = -2404.97841605
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34819854 eV
energy without entropy = -416.34847728 energy(sigma->0) = -416.34829145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8652
total energy-change (2. order) :-0.6473747E-03 (-0.6423866E-05)
number of electron 674.0000009 magnetization -0.0178376
augmentation part 200.1886579 magnetization -0.0197573
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.469168 electrons x Angstroem
Tr[quadrupol] -14423.512492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006440 eV
added-field ion interaction -30.542078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21363E-01 rms(broyden)= 0.21355E-01
rms(prec ) = 0.25292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2378
12.0052 11.5074 2.9030 2.7472 1.5857 1.5857 2.2715 1.6315 1.6315 0.9303
0.9303 0.6917 0.6917 0.7610 0.6835 0.6835 0.5790 0.5302 0.5302 0.0406
0.3969 0.3969 0.4135 0.4027 0.3702 0.3702 0.3224 0.3026 0.1647 0.1679
0.1733 0.1807 0.2030 0.1971 0.2775 0.2689 0.2346 0.2391 0.2504 0.2504
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.10377500
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.91346758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08949812
PAW double counting = 61233.70200905 -59612.03697677
entropy T*S EENTRO = 0.00162413
eigenvalues EBANDS = -2403.21719581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34884591 eV
energy without entropy = -416.35047004 energy(sigma->0) = -416.34938729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6937
total energy-change (2. order) : 0.2038245E-03 (-0.1819815E-05)
number of electron 674.0000009 magnetization -0.0177216
augmentation part 200.1911987 magnetization -0.0188561
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.471749 electrons x Angstroem
Tr[quadrupol] -14423.531212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006511 eV
added-field ion interaction -30.710101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23714E-01 rms(broyden)= 0.23710E-01
rms(prec ) = 0.28147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
13.0927 11.4500 2.9024 2.6897 2.4457 1.6222 1.6222 1.6792 1.6792 1.0690
1.0690 0.6779 0.6779 0.7378 0.6788 0.6788 0.0115 0.5666 0.5666 0.5207
0.4333 0.4108 0.4108 0.3809 0.3809 0.3649 0.3227 0.3058 0.1647 0.1693
0.1706 0.1807 0.2091 0.2091 0.1987 0.2782 0.2712 0.2317 0.2404 0.2521
0.2521 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.93568077
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403051.47904314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08843333
PAW double counting = 61233.65310940 -59611.98854341
entropy T*S EENTRO = 0.00231891
eigenvalues EBANDS = -2402.48248590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34864209 eV
energy without entropy = -416.35096100 energy(sigma->0) = -416.34941506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5583
total energy-change (2. order) : 0.2173608E-03 (-0.6015775E-06)
number of electron 674.0000009 magnetization -0.0235407
augmentation part 200.1923521 magnetization -0.0245375
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.472965 electrons x Angstroem
Tr[quadrupol] -14423.541703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006544 eV
added-field ion interaction -30.789291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24849E-01 rms(broyden)= 0.24848E-01
rms(prec ) = 0.29508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
13.1466 11.4086 2.9610 2.8556 2.2879 1.5730 1.5730 1.6778 1.6778 1.0684
1.0684 0.3777 0.7088 0.7088 0.7348 0.6703 0.6703 0.5457 0.5457 0.5364
0.5364 0.0942 0.4326 0.4130 0.4130 0.3719 0.3508 0.3250 0.3078 0.1636
0.1652 0.1713 0.1802 0.1916 0.2022 0.2128 0.2784 0.2715 0.2355 0.2400
0.2516 0.2516 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.85645746
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403051.78126609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08813700
PAW double counting = 61233.61743210 -59611.95266664
entropy T*S EENTRO = 0.00263106
eigenvalues EBANDS = -2402.10103758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34842473 eV
energy without entropy = -416.35105579 energy(sigma->0) = -416.34930175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5830
total energy-change (2. order) :-0.3164354E-03 (-0.8114652E-06)
number of electron 674.0000009 magnetization -0.0181434
augmentation part 200.1895402 magnetization -0.0164583
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.470352 electrons x Angstroem
Tr[quadrupol] -14423.518881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006472 eV
added-field ion interaction -30.619138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21705E-01 rms(broyden)= 0.21703E-01
rms(prec ) = 0.25832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
13.3764 11.4707 2.9111 2.9111 2.2540 1.5300 1.5300 1.2878 1.6824 1.6824
1.0801 1.0801 0.7154 0.7154 0.7418 0.6755 0.6755 0.5691 0.5691 0.5326
0.5326 0.0611 0.4325 0.4325 0.3936 0.3591 0.3494 0.3494 0.3232 0.1647
0.1696 0.1758 0.1802 0.2946 0.2039 0.2039 0.2130 0.2732 0.2434 0.2434
0.2566 0.2479 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.02668206
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403051.11600574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08895865
PAW double counting = 61233.68181859 -59612.01884781
entropy T*S EENTRO = 0.00181766
eigenvalues EBANDS = -2402.93505252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34874116 eV
energy without entropy = -416.35055882 energy(sigma->0) = -416.34934705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7209
total energy-change (2. order) :-0.7036714E-03 (-0.3755179E-05)
number of electron 674.0000009 magnetization -0.0258875
augmentation part 200.1848746 magnetization -0.0234877
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.465016 electrons x Angstroem
Tr[quadrupol] -14423.468131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006326 eV
added-field ion interaction -30.271780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16702E-01 rms(broyden)= 0.16689E-01
rms(prec ) = 0.19842E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1266
8.9727 8.9727 3.0394 1.8756 2.1601 2.1601 1.4341 1.4341 1.6784 1.1921
1.1921 0.7582 0.7582 0.6543 0.6543 0.7355 0.6210 0.5715 0.4869 0.4869
0.3676 0.3676 0.3854 0.3730 0.3519 0.1883 0.1883 0.1571 0.1649 0.1693
0.1807 0.3217 0.2060 0.2889 0.2754 0.2672 0.2336 0.2422 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.37418654
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.68624189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09031733
PAW double counting = 61233.80943861 -59612.14809023
entropy T*S EENTRO = 0.00027348
eigenvalues EBANDS = -2404.71121663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34944483 eV
energy without entropy = -416.34971831 energy(sigma->0) = -416.34953599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8771
total energy-change (2. order) :-0.1129853E-02 (-0.1039113E-04)
number of electron 674.0000009 magnetization -0.0235554
augmentation part 200.1837212 magnetization -0.0182629
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.458118 electrons x Angstroem
Tr[quadrupol] -14423.339945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006140 eV
added-field ion interaction -31.189601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14642E-01 rms(broyden)= 0.14632E-01
rms(prec ) = 0.17364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
8.9458 8.9458 2.9889 3.2894 2.1534 2.1534 1.3330 1.3330 1.7079 1.3007
1.3007 0.8065 0.8065 0.7236 0.7236 0.7018 0.6181 0.5719 0.4186 0.4186
0.4823 0.4823 0.0924 0.3876 0.3721 0.3642 0.1642 0.1642 0.1729 0.1729
0.1813 0.3279 0.3132 0.2130 0.2920 0.2695 0.2733 0.2396 0.2428 0.2484
0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.45655163
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.76591723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09191761
PAW double counting = 61233.80139481 -59612.14338198
entropy T*S EENTRO = -0.00100297
eigenvalues EBANDS = -2405.71202451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35057469 eV
energy without entropy = -416.34957172 energy(sigma->0) = -416.35024037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7126
total energy-change (2. order) :-0.6199377E-03 (-0.2792740E-05)
number of electron 674.0000009 magnetization -0.0220815
augmentation part 200.1843980 magnetization -0.0174082
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.454856 electrons x Angstroem
Tr[quadrupol] -14423.315939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006053 eV
added-field ion interaction -30.967547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15086E-01 rms(broyden)= 0.15085E-01
rms(prec ) = 0.17946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
8.9120 8.9120 5.4232 3.3292 2.1481 2.1481 1.3061 1.3061 1.7411 1.4017
1.2333 0.8533 0.8533 0.7398 0.7398 0.0292 0.7019 0.6218 0.4276 0.4276
0.5651 0.4907 0.4907 0.1616 0.1697 0.1639 0.1778 0.1815 0.3892 0.3684
0.3684 0.3510 0.3181 0.3181 0.2140 0.2763 0.2735 0.2343 0.2555 0.2423
0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.67869274
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.97915225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09300456
PAW double counting = 61233.76531832 -59612.10723314
entropy T*S EENTRO = -0.00121623
eigenvalues EBANDS = -2406.72249658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35119463 eV
energy without entropy = -416.34997839 energy(sigma->0) = -416.35078921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6467
total energy-change (2. order) :-0.3774322E-03 (-0.2117775E-05)
number of electron 674.0000009 magnetization -0.0226058
augmentation part 200.1852413 magnetization -0.0182810
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.451412 electrons x Angstroem
Tr[quadrupol] -14423.284766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005961 eV
added-field ion interaction -30.733078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15819E-01 rms(broyden)= 0.15819E-01
rms(prec ) = 0.18790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
8.9847 8.9847 5.0679 3.3193 2.1555 2.1555 1.3077 1.3077 1.7237 1.4157
1.2336 0.1621 0.8575 0.8575 0.7434 0.7434 0.7030 0.0221 0.6212 0.4838
0.4838 0.5691 0.4833 0.4833 0.3894 0.3731 0.3731 0.3571 0.1644 0.1644
0.1723 0.1777 0.1817 0.3193 0.3193 0.2134 0.2760 0.2726 0.2366 0.2554
0.2423 0.2481 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.91325263
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.05609508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09395127
PAW double counting = 61233.85692632 -59612.19903582
entropy T*S EENTRO = -0.00130316
eigenvalues EBANDS = -2407.88115618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35157206 eV
energy without entropy = -416.35026890 energy(sigma->0) = -416.35113767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2783597E-04 (-0.1558667E-06)
number of electron 674.0000009 magnetization -0.0275317
augmentation part 200.1851765 magnetization -0.0230715
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.451792 electrons x Angstroem
Tr[quadrupol] -14423.288457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005972 eV
added-field ion interaction -30.758888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15767E-01 rms(broyden)= 0.15767E-01
rms(prec ) = 0.18728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
9.0129 9.0129 3.3215 2.6748 2.6748 2.1734 2.0390 1.2415 1.2415 1.7435
1.4928 1.2003 0.8627 0.8627 0.7356 0.7356 0.7043 0.0216 0.6203 0.4878
0.4878 0.5685 0.4835 0.4835 0.3923 0.3762 0.3762 0.3518 0.3290 0.1635
0.1635 0.1691 0.1770 0.1814 0.3094 0.2003 0.2150 0.2754 0.2724 0.2537
0.2537 0.2400 0.2448 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.88743333
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.16114198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09386214
PAW double counting = 61233.84113001 -59612.18326405
entropy T*S EENTRO = -0.00129783
eigenvalues EBANDS = -2407.75015381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35154422 eV
energy without entropy = -416.35024640 energy(sigma->0) = -416.35111161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5905
total energy-change (2. order) : 0.3943348E-03 (-0.1714734E-05)
number of electron 674.0000009 magnetization -0.0115244
augmentation part 200.1843710 magnetization -0.0059502
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.455943 electrons x Angstroem
Tr[quadrupol] -14423.326332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006082 eV
added-field ion interaction -31.041551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15015E-01 rms(broyden)= 0.15015E-01
rms(prec ) = 0.17839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0692
9.5570 6.8330 3.2862 2.1635 2.1635 2.0994 1.8967 1.4701 1.1862 0.7970
0.7970 0.8547 0.7731 0.7036 0.6102 0.5893 0.5094 0.5094 0.1966 0.1966
0.4118 0.4118 0.4060 0.3695 0.3695 0.1640 0.1715 0.1786 0.1770 0.3118
0.3118 0.2137 0.2629 0.2629 0.2860 0.2730 0.2585 0.2439 0.2439 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.60465966
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.25484154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09271678
PAW double counting = 61233.71386173 -59612.05600202
entropy T*S EENTRO = -0.00117927
eigenvalues EBANDS = -2406.37225317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35114989 eV
energy without entropy = -416.34997062 energy(sigma->0) = -416.35075680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) : 0.4107027E-04 (-0.7071571E-06)
number of electron 674.0000009 magnetization -0.0153488
augmentation part 200.1845666 magnetization -0.0133661
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.453745 electrons x Angstroem
Tr[quadrupol] -14423.304725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006023 eV
added-field ion interaction -30.891907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15270E-01 rms(broyden)= 0.15270E-01
rms(prec ) = 0.18068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
9.5721 6.7457 3.4077 2.3707 2.3707 2.0767 1.9211 1.4682 1.1867 0.8066
0.8066 0.8555 0.7690 0.7148 0.1547 0.1547 0.6203 0.5874 0.4698 0.4698
0.4774 0.4774 0.4085 0.3833 0.1651 0.1780 0.1696 0.3509 0.1938 0.2904
0.2904 0.3108 0.3108 0.2204 0.2835 0.2835 0.2578 0.2578 0.2614 0.2483
0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.75436220
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.73291170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09407011
PAW double counting = 61234.02963918 -59612.37357615
entropy T*S EENTRO = -0.00125117
eigenvalues EBANDS = -2407.04332924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35110882 eV
energy without entropy = -416.34985765 energy(sigma->0) = -416.35069176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6940
total energy-change (2. order) : 0.5075894E-03 (-0.3632437E-05)
number of electron 674.0000009 magnetization -0.0147412
augmentation part 200.1838243 magnetization -0.0119331
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.459784 electrons x Angstroem
Tr[quadrupol] -14423.363006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006185 eV
added-field ion interaction -31.303016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14710E-01 rms(broyden)= 0.14710E-01
rms(prec ) = 0.17454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
9.5437 4.8430 3.4696 3.4696 3.5389 2.0179 2.0179 1.4329 1.1651 0.8909
0.8036 0.8036 0.8259 0.7162 0.1180 0.1180 0.6148 0.5932 0.4729 0.4729
0.4892 0.4892 0.2723 0.2723 0.4100 0.1330 0.3814 0.3632 0.1652 0.1793
0.1698 0.2026 0.3213 0.3071 0.2859 0.2716 0.2716 0.2598 0.2598 0.2328
0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.34309175
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403048.41376381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09290969
PAW double counting = 61233.86601515 -59612.21020443
entropy T*S EENTRO = -0.00091917
eigenvalues EBANDS = -2404.94961836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35060123 eV
energy without entropy = -416.34968206 energy(sigma->0) = -416.35029484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6633
total energy-change (2. order) : 0.3935194E-03 (-0.2375378E-05)
number of electron 674.0000009 magnetization -0.0141742
augmentation part 200.1843419 magnetization -0.0116253
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.463752 electrons x Angstroem
Tr[quadrupol] -14423.398804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006292 eV
added-field ion interaction -31.573156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15373E-01 rms(broyden)= 0.15372E-01
rms(prec ) = 0.18235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
9.6025 5.0938 5.0938 3.4101 3.4101 2.0184 2.0184 1.4323 0.4056 1.1485
0.9001 0.8401 0.7619 0.7619 0.7263 0.6108 0.6108 0.4774 0.4774 0.4906
0.4906 0.3559 0.3559 0.4284 0.1106 0.3802 0.3764 0.3381 0.1649 0.1675
0.1712 0.1852 0.2115 0.3112 0.3022 0.2406 0.2406 0.2751 0.2728 0.2728
0.2452 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.07284445
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.48018670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09203434
PAW double counting = 61233.77833598 -59612.12246881
entropy T*S EENTRO = -0.00040572
eigenvalues EBANDS = -2403.61224920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35020771 eV
energy without entropy = -416.34980198 energy(sigma->0) = -416.35007247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7162
total energy-change (2. order) :-0.7666148E-03 (-0.6278094E-05)
number of electron 674.0000009 magnetization -0.0143911
augmentation part 200.1841490 magnetization -0.0117261
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.455640 electrons x Angstroem
Tr[quadrupol] -14423.323955
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006074 eV
added-field ion interaction -31.020931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14946E-01 rms(broyden)= 0.14944E-01
rms(prec ) = 0.17720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
9.6660 5.4559 5.4559 3.2119 3.2119 2.0180 2.0180 0.7611 1.4830 1.1319
0.8880 0.8480 0.7247 0.7247 0.7236 0.5157 0.5157 0.6180 0.6180 0.0441
0.4321 0.4321 0.4657 0.4657 0.4395 0.3806 0.3763 0.1576 0.1648 0.1696
0.1839 0.3165 0.3165 0.3220 0.3102 0.2111 0.2803 0.2751 0.2723 0.2521
0.2521 0.2335 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.62528810
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.28100957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09396890
PAW double counting = 61234.01249374 -59612.35682734
entropy T*S EENTRO = -0.00119354
eigenvalues EBANDS = -2406.36558258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35097432 eV
energy without entropy = -416.34978079 energy(sigma->0) = -416.35057648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) :-0.3480519E-03 (-0.1493997E-05)
number of electron 674.0000009 magnetization -0.0082949
augmentation part 200.1847631 magnetization -0.0055482
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.452662 electrons x Angstroem
Tr[quadrupol] -14423.296780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005995 eV
added-field ion interaction -30.818170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15487E-01 rms(broyden)= 0.15487E-01
rms(prec ) = 0.18362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0523
8.6000 6.9475 3.1682 1.9897 1.9897 2.0139 2.0139 1.4363 1.1091 0.2503
0.8600 0.8600 0.8863 0.7055 0.7055 0.7521 0.6476 0.6097 0.4775 0.4775
0.4367 0.4367 0.1450 0.3821 0.1649 0.1713 0.2656 0.2656 0.1901 0.2093
0.3639 0.3438 0.3240 0.3035 0.3035 0.2776 0.2692 0.2411 0.2475 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.82812785
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.47727160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09466114
PAW double counting = 61234.09982976 -59612.44427217
entropy T*S EENTRO = -0.00128742
eigenvalues EBANDS = -2407.37299788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35132237 eV
energy without entropy = -416.35003495 energy(sigma->0) = -416.35089323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14158
total energy-change (2. order) : 0.3283059E-02 (-0.1789522E-03)
number of electron 674.0000009 magnetization -0.0091797
augmentation part 200.1005021 magnetization -0.0012084
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.492681 electrons x Angstroem
Tr[quadrupol] -14423.663315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007101 eV
added-field ion interaction -33.542715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67940E-01 rms(broyden)= 0.67571E-01
rms(prec ) = 0.80473E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
8.7993 5.9904 3.2027 1.9854 1.9854 1.9800 1.9800 1.4318 1.2145 1.1234
0.1578 0.8380 0.8380 0.8166 0.6834 0.6834 0.6547 0.6078 0.4871 0.4871
0.4847 0.0974 0.4186 0.2612 0.2612 0.1644 0.1715 0.1794 0.3853 0.3552
0.3552 0.3247 0.3072 0.3072 0.2248 0.2778 0.2719 0.2404 0.2464 0.2464
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.10247609
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403057.30993581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08496344
PAW double counting = 61232.81116424 -59611.15198090
entropy T*S EENTRO = -0.00284010
eigenvalues EBANDS = -2393.80377421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34803932 eV
energy without entropy = -416.34519921 energy(sigma->0) = -416.34709262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9608
total energy-change (2. order) : 0.1161202E-02 (-0.2927664E-04)
number of electron 674.0000009 magnetization -0.0013399
augmentation part 200.1969465 magnetization 0.0000431
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.480512 electrons x Angstroem
Tr[quadrupol] -14423.479192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006755 eV
added-field ion interaction -34.147946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29362E-01 rms(broyden)= 0.28412E-01
rms(prec ) = 0.33754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1223
9.9881 8.7983 3.1992 2.5186 2.5186 1.9050 1.9050 1.4228 1.2868 1.1241
0.8671 0.8671 0.8021 0.7033 0.7033 0.0530 0.6616 0.6114 0.5080 0.5080
0.1136 0.4456 0.4456 0.2546 0.2546 0.1646 0.1720 0.1877 0.3865 0.3592
0.3592 0.3484 0.3252 0.3252 0.2204 0.2893 0.2778 0.2700 0.2483 0.2483
0.2407 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.49759128
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403053.99197510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08877962
PAW double counting = 61233.18708403 -59611.52691726
entropy T*S EENTRO = 0.00366475
eigenvalues EBANDS = -2396.52699337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34687811 eV
energy without entropy = -416.35054286 energy(sigma->0) = -416.34809970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13092
total energy-change (2. order) :-0.3012340E-01 (-0.1175339E-03)
number of electron 674.0000009 magnetization 0.0026878
augmentation part 199.7408543 magnetization 0.0323314
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.512044 electrons x Angstroem
Tr[quadrupol] -14423.767616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007670 eV
added-field ion interaction -36.388775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42933E+00 rms(broyden)= 0.42734E+00
rms(prec ) = 0.50850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1024
8.5703 8.7780 3.6833 2.5677 2.5677 1.9730 1.8247 1.8247 1.4127 1.1048
0.8578 0.8578 0.8647 0.7029 0.7029 0.0113 0.6659 0.5766 0.5766 0.6086
0.4756 0.4756 0.1489 0.4200 0.1646 0.3725 0.3725 0.3524 0.3103 0.3103
0.1823 0.1993 0.1993 0.3168 0.2211 0.2947 0.2947 0.2901 0.2550 0.2550
0.2443 0.2448 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.25584697
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403062.49454757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08037844
PAW double counting = 61232.22747288 -59610.56465244
entropy T*S EENTRO = -0.00049686
eigenvalues EBANDS = -2385.80289088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37700152 eV
energy without entropy = -416.37650465 energy(sigma->0) = -416.37683589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17341
total energy-change (2. order) : 0.3718981E-01 (-0.2348167E-02)
number of electron 674.0000009 magnetization -0.0007381
augmentation part 200.2061955 magnetization -0.0023292
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.375941 electrons x Angstroem
Tr[quadrupol] -14422.295639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004135 eV
added-field ion interaction -32.324860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47954E-01 rms(broyden)= 0.34802E-01
rms(prec ) = 0.41051E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
9.1176 8.8355 3.6567 2.5440 2.5440 1.9690 1.9690 1.8594 1.4514 1.1176
0.8375 0.8375 0.8654 0.8158 0.8158 0.0081 0.5807 0.5807 0.6259 0.6259
0.6204 0.5034 0.5034 0.1357 0.4024 0.1648 0.1712 0.1892 0.1892 0.2535
0.2535 0.3774 0.3528 0.3528 0.2177 0.3184 0.3184 0.2401 0.2456 0.2524
0.2612 0.2767 0.2894 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.32329770
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403025.74753607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.13555287
PAW double counting = 61236.97097696 -59615.31677748
entropy T*S EENTRO = -0.00103168
eigenvalues EBANDS = -2426.62618196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33981170 eV
energy without entropy = -416.33878002 energy(sigma->0) = -416.33946781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15653
total energy-change (2. order) :-0.1259599E-01 (-0.5404086E-03)
number of electron 674.0000009 magnetization -0.0024073
augmentation part 200.1889279 magnetization -0.0022536
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.440883 electrons x Angstroem
Tr[quadrupol] -14422.649794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005687 eV
added-field ion interaction -40.539713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21185E-01 rms(broyden)= 0.20186E-01
rms(prec ) = 0.23767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1099
8.7204 7.5093 3.6954 2.3192 2.3192 1.9374 1.9374 1.4959 1.4959 1.1208
0.9161 0.9161 0.8570 0.7228 0.7228 0.0060 0.5874 0.5273 0.5050 0.5050
0.1335 0.4346 0.4346 0.1649 0.1861 0.2503 0.2503 0.3814 0.2199 0.2199
0.3360 0.3329 0.3329 0.2963 0.2963 0.2931 0.2420 0.2458 0.2568 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.10689274
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403042.88929560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09998139
PAW double counting = 61235.38596920 -59613.72945555
entropy T*S EENTRO = -0.00137208
eigenvalues EBANDS = -2401.24701575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35240770 eV
energy without entropy = -416.35103561 energy(sigma->0) = -416.35195034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) : 0.6296064E-04 (-0.3689365E-04)
number of electron 674.0000009 magnetization -0.0052178
augmentation part 200.1858725 magnetization -0.0049780
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.450750 electrons x Angstroem
Tr[quadrupol] -14423.858467
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005944 eV
added-field ion interaction -19.928972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17058E-01 rms(broyden)= 0.17012E-01
rms(prec ) = 0.20738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
9.6492 9.1884 3.6935 2.4783 2.2628 2.2628 1.9072 1.5066 1.5066 1.1390
0.8897 0.8897 0.7796 0.7661 0.7661 0.0052 0.5996 0.5996 0.5842 0.4889
0.4889 0.1213 0.4281 0.1649 0.4006 0.1760 0.2628 0.2628 0.3800 0.2029
0.3246 0.3246 0.3300 0.2220 0.3017 0.2931 0.2890 0.2703 0.2425 0.2479
0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.71737698
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.64165107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09696211
PAW double counting = 61234.73138594 -59613.07371306
entropy T*S EENTRO = -0.00135296
eigenvalues EBANDS = -2418.10324062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35234474 eV
energy without entropy = -416.35099178 energy(sigma->0) = -416.35189375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9206
total energy-change (2. order) :-0.1535854E-02 (-0.1974197E-04)
number of electron 674.0000009 magnetization -0.0050457
augmentation part 200.1896308 magnetization -0.0045142
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.439424 electrons x Angstroem
Tr[quadrupol] -14423.184259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005649 eV
added-field ion interaction -29.916900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19965E-01 rms(broyden)= 0.19963E-01
rms(prec ) = 0.23726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
10.0303 9.2830 3.7458 2.7909 2.2983 2.2983 1.7774 1.7774 1.4378 1.1227
1.0131 0.8721 0.7300 0.7300 0.7558 0.7558 0.0053 0.6220 0.5950 0.0981
0.4950 0.4950 0.4497 0.1651 0.1746 0.2444 0.2444 0.4008 0.3503 0.3503
0.3781 0.1981 0.3335 0.2230 0.3110 0.3019 0.2906 0.2906 0.2706 0.2401
0.2461 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.72974383
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403042.92749332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10028711
PAW double counting = 61235.02657490 -59613.36971187
entropy T*S EENTRO = -0.00134150
eigenvalues EBANDS = -2411.83382769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35388059 eV
energy without entropy = -416.35253909 energy(sigma->0) = -416.35343342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6165
total energy-change (2. order) : 0.3915164E-04 (-0.3003476E-06)
number of electron 674.0000009 magnetization -0.0044628
augmentation part 200.1896463 magnetization -0.0039862
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.440671 electrons x Angstroem
Tr[quadrupol] -14422.924784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005681 eV
added-field ion interaction -35.260957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19970E-01 rms(broyden)= 0.19970E-01
rms(prec ) = 0.23631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
10.0286 9.3391 3.8558 3.0128 2.3040 2.3040 1.8377 1.8377 1.4304 1.0600
1.0045 0.7957 0.7957 0.8387 0.8387 0.7666 0.0054 0.6250 0.6020 0.0805
0.5041 0.5041 0.4934 0.4161 0.3665 0.3665 0.3694 0.1651 0.1779 0.1779
0.2641 0.2641 0.2144 0.2144 0.3361 0.3178 0.3122 0.2966 0.3018 0.2704
0.2520 0.2438 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.38565412
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403043.06741977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10029109
PAW double counting = 61234.89643927 -59613.23911699
entropy T*S EENTRO = -0.00135146
eigenvalues EBANDS = -2406.35022565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35384144 eV
energy without entropy = -416.35248998 energy(sigma->0) = -416.35339095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5708
total energy-change (2. order) : 0.4352601E-03 (-0.1309648E-05)
number of electron 674.0000009 magnetization -0.0044881
augmentation part 200.1887530 magnetization -0.0040450
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.444839 electrons x Angstroem
Tr[quadrupol] -14422.825266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005789 eV
added-field ion interaction -38.249001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19134E-01 rms(broyden)= 0.19134E-01
rms(prec ) = 0.22664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
9.9566 9.3814 3.8356 3.1557 2.3049 2.3049 1.8932 1.8932 1.4314 0.9382
0.9382 1.0528 0.9454 0.9454 0.8599 0.0054 0.6227 0.6227 0.6340 0.6120
0.5283 0.0821 0.4719 0.4087 0.1650 0.1751 0.1751 0.3703 0.3703 0.3591
0.3591 0.1971 0.2556 0.2556 0.3355 0.2286 0.3098 0.3008 0.3008 0.2832
0.2428 0.2469 0.2522 0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.39750226
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403044.16580573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09945099
PAW double counting = 61234.72627622 -59613.06862271
entropy T*S EENTRO = -0.00135694
eigenvalues EBANDS = -2402.26273821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35340618 eV
energy without entropy = -416.35204924 energy(sigma->0) = -416.35295386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6420
total energy-change (2. order) : 0.3386816E-03 (-0.1381503E-05)
number of electron 674.0000009 magnetization -0.0044058
augmentation part 200.1879866 magnetization -0.0039347
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.448068 electrons x Angstroem
Tr[quadrupol] -14422.787044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005874 eV
added-field ion interaction -39.863516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18411E-01 rms(broyden)= 0.18411E-01
rms(prec ) = 0.21887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1925
10.1411 8.5345 3.7753 3.0773 2.1446 1.7669 1.7669 1.5911 1.1512 1.1512
1.1567 1.0941 1.0941 0.8286 0.6661 0.6315 0.6315 0.0056 0.4926 0.4926
0.0679 0.4533 0.4318 0.3810 0.1728 0.1728 0.3374 0.3374 0.3341 0.1910
0.2730 0.2730 0.2196 0.2196 0.3027 0.2965 0.2714 0.2714 0.2479 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.78290276
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403045.05340763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09866292
PAW double counting = 61234.60169935 -59612.94393784
entropy T*S EENTRO = -0.00135770
eigenvalues EBANDS = -2399.75951730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35306750 eV
energy without entropy = -416.35170979 energy(sigma->0) = -416.35261493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6125
total energy-change (2. order) : 0.3125925E-03 (-0.1201092E-05)
number of electron 674.0000009 magnetization -0.0044537
augmentation part 200.1873013 magnetization -0.0040154
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.451032 electrons x Angstroem
Tr[quadrupol] -14422.744886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005951 eV
added-field ion interaction -41.472865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17762E-01 rms(broyden)= 0.17762E-01
rms(prec ) = 0.21163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
10.1091 8.5495 3.7769 3.0498 2.2841 1.6633 1.6633 1.5821 1.4364 1.4364
1.1629 1.0515 1.0515 0.8279 0.6644 0.6644 0.0057 0.6069 0.5216 0.5216
0.0562 0.4450 0.4380 0.1668 0.1668 0.1865 0.2005 0.3888 0.2634 0.2634
0.3396 0.3396 0.3285 0.3285 0.2386 0.2488 0.2533 0.2764 0.2764 0.3054
0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.17347658
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403045.84048240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09793238
PAW double counting = 61234.41417678 -59612.75567898
entropy T*S EENTRO = -0.00135860
eigenvalues EBANDS = -2397.36270861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35275490 eV
energy without entropy = -416.35139631 energy(sigma->0) = -416.35230204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) :-0.6916162E-04 (-0.1087103E-06)
number of electron 674.0000009 magnetization -0.0034212
augmentation part 200.1873607 magnetization -0.0030553
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.450874 electrons x Angstroem
Tr[quadrupol] -14422.743129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005947 eV
added-field ion interaction -41.458358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17793E-01 rms(broyden)= 0.17793E-01
rms(prec ) = 0.21197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
10.1181 8.5491 3.9280 2.8144 2.8144 1.9813 1.9813 1.6558 1.5854 1.1365
1.1365 0.9580 0.9580 1.0250 0.8309 0.0057 0.6798 0.6034 0.6034 0.5223
0.5223 0.0682 0.4229 0.3962 0.3962 0.1682 0.1682 0.1864 0.3470 0.3358
0.3358 0.2349 0.2349 0.2447 0.2447 0.2998 0.2998 0.2802 0.2802 0.2602
0.2449 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.18798754
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403045.77112705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09778832
PAW double counting = 61234.38335341 -59612.72468058
entropy T*S EENTRO = -0.00135844
eigenvalues EBANDS = -2397.44667523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35282407 eV
energy without entropy = -416.35146563 energy(sigma->0) = -416.35237125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7402
total energy-change (2. order) : 0.5929411E-03 (-0.4392323E-05)
number of electron 674.0000009 magnetization -0.0031276
augmentation part 200.1857601 magnetization -0.0029371
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.455496 electrons x Angstroem
Tr[quadrupol] -14423.831934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006070 eV
added-field ion interaction -21.497850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16433E-01 rms(broyden)= 0.16433E-01
rms(prec ) = 0.19847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
10.3203 8.5429 3.9288 2.8621 2.8621 1.9707 1.9707 1.7453 1.5848 1.1688
1.1688 1.0652 0.9606 0.9606 0.8338 0.0060 0.0251 0.6876 0.6167 0.5935
0.5465 0.5465 0.4271 0.4271 0.4213 0.1665 0.1665 0.1856 0.1966 0.2613
0.2613 0.3412 0.3412 0.2862 0.2862 0.3116 0.3116 0.3147 0.2981 0.2628
0.2487 0.2487 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.14837295
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.47340465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09624427
PAW double counting = 61234.12535337 -59612.46602566
entropy T*S EENTRO = -0.00133407
eigenvalues EBANDS = -2415.70332528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35223112 eV
energy without entropy = -416.35089705 energy(sigma->0) = -416.35178643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5036
total energy-change (2. order) :-0.2704232E-04 (-0.1775102E-06)
number of electron 674.0000009 magnetization -0.0028837
augmentation part 200.1858060 magnetization -0.0027647
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.456170 electrons x Angstroem
Tr[quadrupol] -14423.275102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006088 eV
added-field ion interaction -32.418045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16397E-01 rms(broyden)= 0.16397E-01
rms(prec ) = 0.19580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
12.7372 8.6004 3.9409 3.0388 3.0388 1.9696 1.9696 1.6169 1.6169 1.2045
1.1911 1.1911 1.0074 1.0074 0.8595 0.7623 0.6713 0.5840 0.5671 0.5671
0.0047 0.0144 0.4637 0.4637 0.4015 0.4015 0.1671 0.1671 0.1856 0.1968
0.3428 0.3428 0.2432 0.2432 0.2839 0.2839 0.3176 0.2475 0.2565 0.2565
0.2686 0.3045 0.2906 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.22815943
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.36210453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09622059
PAW double counting = 61234.13397752 -59612.47459356
entropy T*S EENTRO = -0.00133765
eigenvalues EBANDS = -2404.89446792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35225817 eV
energy without entropy = -416.35092052 energy(sigma->0) = -416.35181228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5035
total energy-change (2. order) : 0.1423898E-03 (-0.3548864E-06)
number of electron 674.0000009 magnetization -0.0026664
augmentation part 200.1854161 magnetization -0.0025582
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.457078 electrons x Angstroem
Tr[quadrupol] -14424.049097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006112 eV
added-field ion interaction -17.481273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16059E-01 rms(broyden)= 0.16059E-01
rms(prec ) = 0.19221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
12.3709 6.0082 3.2663 3.2663 1.9921 1.9921 1.6550 1.6550 1.3042 1.1186
1.1186 1.1330 1.0223 0.8774 0.7084 0.0051 0.0150 0.6035 0.6035 0.4593
0.4593 0.4122 0.4122 0.4048 0.1648 0.1648 0.1921 0.1937 0.2524 0.2524
0.3184 0.3184 0.2355 0.3391 0.2485 0.3246 0.3055 0.2995 0.2863 0.2739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.16490703
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.79225618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09579738
PAW double counting = 61234.06489641 -59612.40532786
entropy T*S EENTRO = -0.00132106
eigenvalues EBANDS = -2419.40069944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35211578 eV
energy without entropy = -416.35079472 energy(sigma->0) = -416.35167542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4698
total energy-change (2. order) : 0.9807591E-04 (-0.1831868E-06)
number of electron 674.0000009 magnetization -0.0022614
augmentation part 200.1852192 magnetization -0.0022124
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.458144 electrons x Angstroem
Tr[quadrupol] -14424.406949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006141 eV
added-field ion interaction -10.687343 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15871E-01 rms(broyden)= 0.15871E-01
rms(prec ) = 0.18896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
10.3592 6.2226 3.2754 3.2754 1.9687 1.9687 1.7758 1.7758 1.4116 1.1660
1.1660 1.0711 1.0711 0.8772 0.7230 0.0069 0.0131 0.6074 0.6074 0.4791
0.4791 0.4184 0.4184 0.4116 0.4116 0.1531 0.3598 0.1678 0.1830 0.1876
0.2050 0.2765 0.2765 0.2356 0.2488 0.3253 0.2988 0.2988 0.3048 0.2869
0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.95880846
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.99482341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09555383
PAW double counting = 61234.03095582 -59612.37130726
entropy T*S EENTRO = -0.00130996
eigenvalues EBANDS = -2425.99178313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35201770 eV
energy without entropy = -416.35070774 energy(sigma->0) = -416.35158105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) : 0.2884799E-03 (-0.1088650E-05)
number of electron 674.0000009 magnetization -0.0017967
augmentation part 200.1846012 magnetization -0.0018307
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.461492 electrons x Angstroem
Tr[quadrupol] -14424.647179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006231 eV
added-field ion interaction -6.634682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15359E-01 rms(broyden)= 0.15359E-01
rms(prec ) = 0.18175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
10.4153 6.2055 3.3409 3.3409 2.1723 2.1723 1.8309 1.8309 1.4410 1.1893
1.1893 1.0685 1.0685 0.8731 0.7061 0.7061 0.5767 0.5156 0.5156 0.0061
0.0130 0.5045 0.5045 0.4091 0.4091 0.1819 0.1819 0.1668 0.1668 0.2942
0.2942 0.3539 0.1900 0.2050 0.2367 0.2487 0.3257 0.3155 0.3028 0.2956
0.2831 0.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.01137935
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403048.75073106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09488037
PAW double counting = 61233.93083571 -59612.27103313
entropy T*S EENTRO = -0.00124491
eigenvalues EBANDS = -2429.28770350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35172922 eV
energy without entropy = -416.35048431 energy(sigma->0) = -416.35131425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6320
total energy-change (2. order) : 0.3293347E-03 (-0.1627359E-05)
number of electron 674.0000009 magnetization -0.0016449
augmentation part 200.1840991 magnetization -0.0017988
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.465332 electrons x Angstroem
Tr[quadrupol] -14424.758843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006335 eV
added-field ion interaction -5.301507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14986E-01 rms(broyden)= 0.14986E-01
rms(prec ) = 0.17667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
13.3250 6.2076 3.3751 3.3751 2.2747 2.2747 1.8164 1.8164 1.4413 1.1739
1.1739 1.0565 1.0565 0.8661 0.6375 0.6375 0.7059 0.7059 0.0035 0.0095
0.5705 0.4893 0.4893 0.4082 0.4082 0.2118 0.2118 0.1688 0.1688 0.1696
0.1915 0.2930 0.2930 0.3494 0.3494 0.2308 0.3237 0.2487 0.3021 0.3021
0.2681 0.2775 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.34445105
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.64543944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09407075
PAW double counting = 61233.82735149 -59612.16739730
entropy T*S EENTRO = -0.00108918
eigenvalues EBANDS = -2429.72523521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35139989 eV
energy without entropy = -416.35031070 energy(sigma->0) = -416.35103682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.1762897E-03 (-0.6508122E-06)
number of electron 674.0000009 magnetization -0.0013568
augmentation part 200.1840065 magnetization -0.0015720
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.467265 electrons x Angstroem
Tr[quadrupol] -14424.709443
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006388 eV
added-field ion interaction -6.717684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14928E-01 rms(broyden)= 0.14928E-01
rms(prec ) = 0.17599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
17.4598 6.2012 3.4957 3.4957 2.5503 2.5503 1.8463 1.8463 1.4360 1.1923
1.1923 1.0576 1.0576 0.8534 0.8534 0.8665 0.6971 0.6778 0.0024 0.0106
0.5676 0.4722 0.4722 0.4458 0.4069 0.3628 0.3628 0.2468 0.2468 0.1694
0.1694 0.1714 0.1894 0.2013 0.3137 0.3137 0.3217 0.2461 0.2580 0.2953
0.2953 0.2714 0.2714 0.2932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92822137
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.12563782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09367537
PAW double counting = 61233.76778998 -59612.10772402
entropy T*S EENTRO = -0.00095717
eigenvalues EBANDS = -2427.82847925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35122360 eV
energy without entropy = -416.35026643 energy(sigma->0) = -416.35090454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6160
total energy-change (2. order) : 0.2755673E-03 (-0.1186675E-05)
number of electron 674.0000009 magnetization -0.0010531
augmentation part 200.1841849 magnetization -0.0013959
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.470103 electrons x Angstroem
Tr[quadrupol] -14424.742773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006465 eV
added-field ion interaction -6.758477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15181E-01 rms(broyden)= 0.15181E-01
rms(prec ) = 0.17911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
13.1504 4.9460 3.4485 2.4187 2.4187 1.9249 1.4378 1.3499 1.3499 1.1300
0.9395 0.9395 0.8761 0.8761 0.7196 0.7196 0.6242 0.0054 0.0051 0.5291
0.4274 0.4042 0.4042 0.1797 0.1797 0.1712 0.1712 0.1718 0.3562 0.3070
0.3070 0.1981 0.3337 0.2224 0.2361 0.2535 0.2738 0.3006 0.3006 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.88734976
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.86644175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09303703
PAW double counting = 61233.68629910 -59612.02604201
entropy T*S EENTRO = -0.00065414
eigenvalues EBANDS = -2427.04638396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35094803 eV
energy without entropy = -416.35029389 energy(sigma->0) = -416.35072998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6315
total energy-change (2. order) : 0.3579979E-03 (-0.1634450E-05)
number of electron 674.0000009 magnetization -0.0010451
augmentation part 200.1852609 magnetization -0.0015731
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.473724 electrons x Angstroem
Tr[quadrupol] -14424.784131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006565 eV
added-field ion interaction -6.810530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16327E-01 rms(broyden)= 0.16325E-01
rms(prec ) = 0.19268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
13.6939 5.0264 3.4284 2.5193 2.5193 2.1202 1.4482 1.4482 1.4332 1.2138
0.9441 0.9441 0.9137 0.9137 0.8469 0.6380 0.6380 0.0073 0.0064 0.5304
0.3455 0.3455 0.4290 0.4290 0.2960 0.2960 0.3538 0.3444 0.3444 0.1663
0.1663 0.1707 0.1876 0.2091 0.2293 0.2293 0.2513 0.2773 0.3023 0.2980
0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83519674
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403051.77500500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09225608
PAW double counting = 61233.56237368 -59611.90185207
entropy T*S EENTRO = -0.00008812
eigenvalues EBANDS = -2426.08535931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35059003 eV
energy without entropy = -416.35050191 energy(sigma->0) = -416.35056066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5040
total energy-change (2. order) : 0.1838148E-03 (-0.4903871E-06)
number of electron 674.0000009 magnetization -0.0010267
augmentation part 200.1860094 magnetization -0.0016053
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.475144 electrons x Angstroem
Tr[quadrupol] -14424.657424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006605 eV
added-field ion interaction -9.666257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17099E-01 rms(broyden)= 0.17099E-01
rms(prec ) = 0.20183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
14.1755 5.0137 3.3504 2.5556 2.5556 2.1351 1.4664 1.4664 1.3749 1.2243
1.0555 1.0555 0.9530 0.9530 0.8827 0.6461 0.6461 0.4453 0.4453 0.0005
0.0057 0.5289 0.4388 0.4331 0.3814 0.3682 0.1676 0.1676 0.1693 0.1873
0.2695 0.2695 0.2100 0.2311 0.2311 0.3283 0.2509 0.2694 0.2694 0.3104
0.2911 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97943083
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403052.12759653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09195654
PAW double counting = 61233.51861869 -59611.85799311
entropy T*S EENTRO = 0.00021155
eigenvalues EBANDS = -2422.87692214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35040622 eV
energy without entropy = -416.35061777 energy(sigma->0) = -416.35047673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) : 0.2498738E-04 (-0.6499698E-07)
number of electron 674.0000009 magnetization -0.0010435
augmentation part 200.1859646 magnetization -0.0015969
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.475192 electrons x Angstroem
Tr[quadrupol] -14424.586270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006606 eV
added-field ion interaction -11.085038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17052E-01 rms(broyden)= 0.17052E-01
rms(prec ) = 0.20118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
14.9234 4.9863 3.3738 2.6098 2.6098 2.2342 1.7234 1.7234 1.3587 1.1359
1.1359 1.2270 0.9248 0.9248 0.8828 0.5494 0.5494 0.6526 0.6526 0.0008
0.0057 0.5339 0.4556 0.4311 0.3321 0.3321 0.3711 0.3685 0.1658 0.1658
0.1678 0.1792 0.2038 0.2247 0.2247 0.3283 0.2644 0.2644 0.2509 0.2708
0.2926 0.2926 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.56064848
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403052.10977971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09202923
PAW double counting = 61233.51795475 -59611.85739898
entropy T*S EENTRO = 0.00019322
eigenvalues EBANDS = -2421.47591617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35038123 eV
energy without entropy = -416.35057444 energy(sigma->0) = -416.35044563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2519
total energy-change (2. order) :-0.5989450E-04 (-0.1868694E-07)
number of electron 674.0000009 magnetization -0.0011715
augmentation part 200.1855972 magnetization -0.0017027
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.474730 electrons x Angstroem
Tr[quadrupol] -14424.508658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006593 eV
added-field ion interaction -12.490675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16697E-01 rms(broyden)= 0.16696E-01
rms(prec ) = 0.19678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0054
4.6751 4.6751 4.9853 3.3831 2.2909 2.2909 2.2525 1.5196 1.5196 1.3172
1.3172 1.2220 1.2220 0.9388 0.9388 0.8855 0.6521 0.6521 0.5337 0.5337
0.0011 0.0062 0.5275 0.4471 0.4220 0.4120 0.1703 0.1703 0.1688 0.1767
0.2653 0.2653 0.2013 0.2244 0.2244 0.3621 0.3621 0.2509 0.3151 0.3151
0.2712 0.3006 0.2847 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.15502474
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403051.95399486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09221322
PAW double counting = 61233.52931272 -59611.86886209
entropy T*S EENTRO = 0.00005550
eigenvalues EBANDS = -2420.22607831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35044112 eV
energy without entropy = -416.35049662 energy(sigma->0) = -416.35045962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5052
total energy-change (2. order) :-0.3192897E-03 (-0.9604884E-06)
number of electron 674.0000009 magnetization -0.0012564
augmentation part 200.1844102 magnetization -0.0016456
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.471945 electrons x Angstroem
Tr[quadrupol] -14424.475902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006516 eV
added-field ion interaction -12.417403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15482E-01 rms(broyden)= 0.15481E-01
rms(prec ) = 0.18215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9628
7.2219 4.9006 2.5542 2.3778 2.3778 1.1088 1.7942 1.3879 1.3879 1.3590
1.1484 1.1484 0.1775 0.8736 0.7719 0.7719 0.0314 0.0039 0.5401 0.5401
0.5591 0.4931 0.4117 0.4117 0.4157 0.1696 0.1696 0.1687 0.1858 0.2003
0.2264 0.2264 0.3433 0.3433 0.2555 0.3027 0.3027 0.2726 0.2887 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.22837324
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403051.17115733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09294170
PAW double counting = 61233.60921216 -59611.94901241
entropy T*S EENTRO = -0.00050267
eigenvalues EBANDS = -2421.08250305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35076041 eV
energy without entropy = -416.35025774 energy(sigma->0) = -416.35059286
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5079
total energy-change (2. order) :-0.2299475E-03 (-0.5613418E-06)
number of electron 674.0000009 magnetization -0.0014297
augmentation part 200.1840787 magnetization -0.0017278
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.470039 electrons x Angstroem
Tr[quadrupol] -14424.454963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006464 eV
added-field ion interaction -12.367261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15091E-01 rms(broyden)= 0.15090E-01
rms(prec ) = 0.17756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0529
10.7440 4.9419 2.6979 2.4112 2.4112 1.8044 1.4608 1.4608 1.3796 0.8915
0.8915 1.1276 1.1276 0.8937 0.7603 0.7603 0.0062 0.0032 0.5593 0.5407
0.5407 0.4907 0.4207 0.4207 0.3981 0.2618 0.2618 0.1765 0.1765 0.1688
0.1688 0.1968 0.2272 0.3418 0.3418 0.2627 0.2627 0.2882 0.2882 0.3009
0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.27856811
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.67428073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09338714
PAW double counting = 61233.66414514 -59612.00407253
entropy T*S EENTRO = -0.00076425
eigenvalues EBANDS = -2421.62986119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35099036 eV
energy without entropy = -416.35022611 energy(sigma->0) = -416.35073561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5252
total energy-change (2. order) :-0.2162050E-03 (-0.6365467E-06)
number of electron 674.0000009 magnetization -0.0016129
augmentation part 200.1840240 magnetization -0.0018263
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.468182 electrons x Angstroem
Tr[quadrupol] -14424.433636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006413 eV
added-field ion interaction -12.318394 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14981E-01 rms(broyden)= 0.14981E-01
rms(prec ) = 0.17622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
15.1277 4.9985 3.0685 2.4135 2.4135 1.7088 1.7088 1.7842 1.3841 0.9686
0.9686 1.1424 1.1424 0.9465 0.7990 0.6677 0.6677 0.0071 0.0039 0.5252
0.5252 0.5058 0.4273 0.4273 0.2639 0.2639 0.4106 0.3688 0.1762 0.1762
0.1701 0.1688 0.1963 0.2237 0.2630 0.2630 0.3338 0.2704 0.2926 0.2926
0.3055 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.32748559
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.16217061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09386260
PAW double counting = 61233.71445141 -59612.05453397
entropy T*S EENTRO = -0.00096406
eigenvalues EBANDS = -2422.19122548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35120657 eV
energy without entropy = -416.35024251 energy(sigma->0) = -416.35088521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5863
total energy-change (2. order) :-0.2672672E-03 (-0.1002893E-05)
number of electron 674.0000009 magnetization -0.0016602
augmentation part 200.1842492 magnetization -0.0017961
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.465710 electrons x Angstroem
Tr[quadrupol] -14424.405427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006345 eV
added-field ion interaction -12.253347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15131E-01 rms(broyden)= 0.15131E-01
rms(prec ) = 0.17796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
19.7234 4.9930 3.5057 2.3400 2.3400 1.8506 1.8506 1.7362 1.4010 1.2020
1.2020 0.9397 0.9397 0.9455 0.8008 0.7434 0.0081 0.0041 0.5961 0.5344
0.5344 0.4610 0.4610 0.4883 0.3263 0.3263 0.4195 0.3644 0.1700 0.1700
0.1687 0.1824 0.1976 0.2047 0.3444 0.2708 0.2708 0.3034 0.3034 0.2885
0.2885 0.2614 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.39260070
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.48490478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09450740
PAW double counting = 61233.78565756 -59612.12594375
entropy T*S EENTRO = -0.00114177
eigenvalues EBANDS = -2422.93413714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35147383 eV
energy without entropy = -416.35033206 energy(sigma->0) = -416.35109324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.1886852E-03 (-0.5961171E-06)
number of electron 674.0000009 magnetization -0.0016608
augmentation part 200.1845307 magnetization -0.0017713
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.463999 electrons x Angstroem
Tr[quadrupol] -14424.385790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006299 eV
added-field ion interaction -12.208328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15381E-01 rms(broyden)= 0.15381E-01
rms(prec ) = 0.18087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
13.8312 5.0166 3.4943 2.3129 2.3129 1.7157 1.7157 1.7123 1.3882 1.0083
1.0083 1.1149 1.1149 0.9377 0.2568 0.7990 0.7681 0.0031 0.5557 0.5557
0.4979 0.4979 0.3970 0.3970 0.1086 0.1086 0.4217 0.4217 0.3715 0.1686
0.1683 0.1796 0.1986 0.1986 0.2355 0.2478 0.2478 0.3486 0.3403 0.2727
0.2956 0.2956 0.2969 0.2836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.43766604
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.01510854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09495673
PAW double counting = 61233.83554205 -59612.17596643
entropy T*S EENTRO = -0.00122194
eigenvalues EBANDS = -2423.44941837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35166252 eV
energy without entropy = -416.35044057 energy(sigma->0) = -416.35125520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3289
total energy-change (2. order) :-0.2812043E-04 (-0.8278623E-07)
number of electron 674.0000009 magnetization -0.0013805
augmentation part 200.1845721 magnetization -0.0014885
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.463762 electrons x Angstroem
Tr[quadrupol] -14424.383199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006292 eV
added-field ion interaction -12.202092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15423E-01 rms(broyden)= 0.15423E-01
rms(prec ) = 0.18137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
13.8103 4.5978 2.3873 1.9172 1.9172 0.8733 1.5216 1.1076 1.1076 1.1686
0.9414 0.9414 1.0310 0.9117 0.6836 0.6836 0.0015 0.0129 0.3540 0.3540
0.5182 0.5044 0.5044 0.4102 0.1975 0.1975 0.2697 0.2697 0.3438 0.3438
0.1641 0.1690 0.1743 0.2006 0.2275 0.2595 0.3067 0.2856 0.3012 0.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.44390847
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403048.95394841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09501098
PAW double counting = 61233.84314585 -59612.18359501
entropy T*S EENTRO = -0.00123043
eigenvalues EBANDS = -2423.51687005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35169064 eV
energy without entropy = -416.35046021 energy(sigma->0) = -416.35128050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3329
total energy-change (2. order) : 0.1873999E-03 (-0.2423593E-06)
number of electron 674.0000009 magnetization -0.0012107
augmentation part 200.1843037 magnetization -0.0013927
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.465419 electrons x Angstroem
Tr[quadrupol] -14424.402379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006337 eV
added-field ion interaction -12.245701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15178E-01 rms(broyden)= 0.15178E-01
rms(prec ) = 0.17847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
17.1937 4.6517 2.5100 1.8968 1.8968 1.6345 1.6345 1.3162 1.3162 1.1322
0.8367 0.8367 0.9022 0.7580 0.3440 0.3440 0.5637 0.5637 0.0035 0.0120
0.5364 0.3828 0.3828 0.4339 0.4339 0.1190 0.2528 0.2528 0.1645 0.1751
0.1696 0.3434 0.3434 0.2011 0.2234 0.2559 0.2775 0.2775 0.2860 0.2930
0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.40025404
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.42511536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09447433
PAW double counting = 61233.80669052 -59612.14695043
entropy T*S EENTRO = -0.00115018
eigenvalues EBANDS = -2423.00159411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35150324 eV
energy without entropy = -416.35035305 energy(sigma->0) = -416.35111984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4595
total energy-change (2. order) : 0.1883281E-03 (-0.4586784E-06)
number of electron 674.0000009 magnetization -0.0010885
augmentation part 200.1841089 magnetization -0.0013368
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.467280 electrons x Angstroem
Tr[quadrupol] -14424.423014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006388 eV
added-field ion interaction -12.294667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15041E-01 rms(broyden)= 0.15041E-01
rms(prec ) = 0.17687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
17.2387 4.8081 2.4747 2.1598 2.1598 1.7933 1.5188 1.5188 1.3068 1.1586
0.8548 0.8548 0.9216 0.4961 0.4961 0.7579 0.6082 0.6082 0.0005 0.0100
0.5242 0.4064 0.4064 0.4409 0.4409 0.1399 0.3679 0.1604 0.1683 0.1751
0.2607 0.2607 0.2020 0.2159 0.3024 0.3024 0.3360 0.3100 0.3001 0.2682
0.2789 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.35123806
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.91777405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09406096
PAW double counting = 61233.75891895 -59612.09909087
entropy T*S EENTRO = -0.00103502
eigenvalues EBANDS = -2422.45952091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35131491 eV
energy without entropy = -416.35027989 energy(sigma->0) = -416.35096991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4060
total energy-change (2. order) : 0.1232143E-03 (-0.2304133E-06)
number of electron 674.0000009 magnetization -0.0010836
augmentation part 200.1840636 magnetization -0.0013830
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.468394 electrons x Angstroem
Tr[quadrupol] -14424.435930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006418 eV
added-field ion interaction -12.323971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15013E-01 rms(broyden)= 0.15013E-01
rms(prec ) = 0.17661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
17.5287 4.8040 2.2245 2.2245 2.3900 1.8313 1.6482 1.6482 1.2980 1.0768
0.8560 0.8560 0.8845 0.4935 0.4935 0.7792 0.6321 0.0023 0.0102 0.4658
0.4658 0.5099 0.5099 0.5232 0.4563 0.1109 0.3856 0.1666 0.1702 0.1702
0.1741 0.3220 0.3220 0.1994 0.2536 0.2536 0.2298 0.3253 0.2780 0.2780
0.3111 0.3022 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.32190285
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.22908622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09383252
PAW double counting = 61233.73174972 -59612.07188590
entropy T*S EENTRO = -0.00094108
eigenvalues EBANDS = -2422.11865153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35119170 eV
energy without entropy = -416.35025061 energy(sigma->0) = -416.35087800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2591
total energy-change (2. order) : 0.1874183E-04 (-0.2800917E-07)
number of electron 674.0000009 magnetization -0.0008928
augmentation part 200.1840622 magnetization -0.0011977
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.468512 electrons x Angstroem
Tr[quadrupol] -14424.437355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006422 eV
added-field ion interaction -12.327088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15009E-01 rms(broyden)= 0.15009E-01
rms(prec ) = 0.17659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
17.8626 5.4439 2.2881 2.2881 1.8716 1.8716 1.6638 1.6638 0.6640 1.4472
1.0414 0.9594 0.9594 0.7539 0.7539 0.5520 0.5520 0.6689 0.0044 0.0097
0.5116 0.5116 0.5211 0.4164 0.4164 0.4560 0.4065 0.1668 0.1668 0.1712
0.1971 0.1971 0.2014 0.3188 0.3188 0.2652 0.2652 0.2415 0.3218 0.3218
0.3030 0.2787 0.2787 0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.31878274
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.26379919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09381624
PAW double counting = 61233.72921681 -59612.06935574
entropy T*S EENTRO = -0.00092953
eigenvalues EBANDS = -2422.08079225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35117295 eV
energy without entropy = -416.35024343 energy(sigma->0) = -416.35086311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5174
total energy-change (2. order) : 0.1729167E-03 (-0.4575635E-06)
number of electron 674.0000009 magnetization -0.0007596
augmentation part 200.1841001 magnetization -0.0011514
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.470103 electrons x Angstroem
Tr[quadrupol] -14424.455062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006465 eV
added-field ion interaction -12.368942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15131E-01 rms(broyden)= 0.15131E-01
rms(prec ) = 0.17805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
4.3893 3.8915 3.8915 2.3562 2.1466 2.1466 1.7576 1.7576 1.0210 1.0210
1.0384 1.0384 0.7579 0.5980 0.5112 0.5112 0.5280 0.4820 0.4820 0.0025
0.0106 0.3776 0.3776 0.3678 0.3678 0.1493 0.1493 0.2722 0.2722 0.1685
0.1685 0.1922 0.2082 0.3396 0.2460 0.3178 0.2941 0.2941 0.2773 0.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.27688540
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.69602211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09347625
PAW double counting = 61233.69151953 -59612.03167095
entropy T*S EENTRO = -0.00075630
eigenvalues EBANDS = -2421.60631981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35100004 eV
energy without entropy = -416.35024374 energy(sigma->0) = -416.35074794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4508
total energy-change (2. order) :-0.2882967E-03 (-0.7089120E-06)
number of electron 674.0000009 magnetization -0.0006956
augmentation part 200.1840047 magnetization -0.0010375
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.466897 electrons x Angstroem
Tr[quadrupol] -14424.421933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006378 eV
added-field ion interaction -12.284600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14920E-01 rms(broyden)= 0.14920E-01
rms(prec ) = 0.17591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
4.5818 3.9186 3.9186 2.3657 2.1534 2.1534 1.7370 1.7370 1.0487 1.0487
1.1011 0.9857 0.6930 0.6930 0.5383 0.5383 0.5792 0.0032 0.0118 0.4824
0.4824 0.4239 0.4239 0.0856 0.2760 0.2760 0.1712 0.1712 0.1619 0.1672
0.1892 0.2328 0.3610 0.3610 0.3285 0.3285 0.2990 0.2990 0.2779 0.2779
0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.36131511
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.90648989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09420304
PAW double counting = 61233.78485822 -59612.12511658
entropy T*S EENTRO = -0.00104098
eigenvalues EBANDS = -2422.48090521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35128833 eV
energy without entropy = -416.35024735 energy(sigma->0) = -416.35094134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1215732E-03 (-0.2200021E-06)
number of electron 674.0000009 magnetization -0.0007042
augmentation part 200.1841034 magnetization -0.0010426
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.465936 electrons x Angstroem
Tr[quadrupol] -14424.409735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006351 eV
added-field ion interaction -12.259313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15020E-01 rms(broyden)= 0.15020E-01
rms(prec ) = 0.17691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8552
3.1874 3.1874 4.2344 2.7675 2.1059 2.1059 2.1659 2.1659 1.0926 1.0926
1.1043 1.0262 0.7747 0.5953 0.5953 0.4085 0.4085 0.5788 0.0090 0.0144
0.4884 0.4884 0.4608 0.4608 0.1558 0.1558 0.2976 0.2976 0.1899 0.1899
0.1665 0.1665 0.1808 0.1976 0.3565 0.3198 0.3198 0.3004 0.3004 0.2557
0.2792 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38662804
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.61348420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09444265
PAW double counting = 61233.81098793 -59612.15129198
entropy T*S EENTRO = -0.00111249
eigenvalues EBANDS = -2422.79946781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35140991 eV
energy without entropy = -416.35029742 energy(sigma->0) = -416.35103908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2003
total energy-change (2. order) : 0.3851840E-04 (-0.1182653E-07)
number of electron 674.0000009 magnetization -0.0006992
augmentation part 200.1840671 magnetization -0.0010440
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.466348 electrons x Angstroem
Tr[quadrupol] -14424.414484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006363 eV
added-field ion interaction -12.270136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15000E-01 rms(broyden)= 0.15000E-01
rms(prec ) = 0.17667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
5.0884 5.0884 2.4262 2.4262 2.0922 2.0922 1.9389 1.9389 1.2149 1.0616
1.0616 0.9738 0.2247 0.6858 0.6858 0.6335 0.6335 0.4822 0.4822 0.0004
0.0111 0.5212 0.3959 0.3959 0.4499 0.4499 0.2839 0.2839 0.3688 0.1654
0.1654 0.1759 0.1759 0.2000 0.2000 0.3302 0.2894 0.2894 0.2557 0.2699
0.3089 0.2973 0.2973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.37579433
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.72900586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09434740
PAW double counting = 61233.80083991 -59612.14114329
entropy T*S EENTRO = -0.00108608
eigenvalues EBANDS = -2422.67300575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35137139 eV
energy without entropy = -416.35028531 energy(sigma->0) = -416.35100936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2129
total energy-change (2. order) :-0.5046521E-04 (-0.1971593E-07)
number of electron 674.0000009 magnetization -0.0007306
augmentation part 200.1841090 magnetization -0.0010663
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.465878 electrons x Angstroem
Tr[quadrupol] -14424.409190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006350 eV
added-field ion interaction -12.257789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15029E-01 rms(broyden)= 0.15029E-01
rms(prec ) = 0.17703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
6.3993 6.3993 2.0012 2.0012 2.0716 2.0716 1.8936 1.8936 1.2770 1.0262
1.0262 0.3551 0.9591 0.7299 0.7299 0.5213 0.5213 0.6134 0.6134 0.5981
0.0000 0.0113 0.3139 0.3139 0.5217 0.4269 0.3130 0.3130 0.3633 0.3633
0.1637 0.1637 0.1736 0.1736 0.2128 0.2128 0.2249 0.3029 0.3029 0.3129
0.3020 0.2815 0.2815 0.2619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.38815340
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.59947352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09445531
PAW double counting = 61233.81029471 -59612.15059764
entropy T*S EENTRO = -0.00111612
eigenvalues EBANDS = -2422.81502596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35142185 eV
energy without entropy = -416.35030573 energy(sigma->0) = -416.35104981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2635
total energy-change (2. order) :-0.4156565E-04 (-0.4058742E-07)
number of electron 674.0000009 magnetization -0.0008583
augmentation part 200.1841598 magnetization -0.0011828
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.465502 electrons x Angstroem
Tr[quadrupol] -14424.404824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006339 eV
added-field ion interaction -12.247890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15070E-01 rms(broyden)= 0.15070E-01
rms(prec ) = 0.17750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
6.8384 6.8384 2.1328 2.1328 1.4910 1.4910 1.4876 1.4876 1.0833 1.0833
0.2608 0.8171 0.7023 0.7023 0.6267 0.6267 0.3647 0.3647 0.0082 0.0062
0.5024 0.5024 0.4100 0.4100 0.1012 0.3577 0.3577 0.1953 0.1953 0.1777
0.1718 0.1658 0.2845 0.2845 0.2354 0.3108 0.3108 0.2864 0.2833 0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.39806288
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.49242353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09454332
PAW double counting = 61233.81582490 -59612.15613530
entropy T*S EENTRO = -0.00113891
eigenvalues EBANDS = -2422.93208474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35146342 eV
energy without entropy = -416.35032451 energy(sigma->0) = -416.35108378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2746
total energy-change (2. order) : 0.1771380E-03 (-0.1959869E-06)
number of electron 674.0000009 magnetization -0.0008003
augmentation part 200.1840420 magnetization -0.0011392
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.467144 electrons x Angstroem
Tr[quadrupol] -14424.424124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006384 eV
added-field ion interaction -12.291099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14959E-01 rms(broyden)= 0.14959E-01
rms(prec ) = 0.17627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9114
7.2464 7.2464 1.4316 1.4316 1.9034 1.9034 1.6868 1.6868 1.0980 1.0980
0.4037 0.8500 0.5901 0.5901 0.3587 0.3587 0.6040 0.6040 0.0035 0.0063
0.5467 0.5007 0.3838 0.3838 0.3749 0.3749 0.2049 0.2049 0.1871 0.1871
0.1656 0.1694 0.2230 0.3189 0.3189 0.3237 0.2857 0.2857 0.2799 0.2866
0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.35480893
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.95746183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09410251
PAW double counting = 61233.75875760 -59612.09892860
entropy T*S EENTRO = -0.00102677
eigenvalues EBANDS = -2422.42342607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35128628 eV
energy without entropy = -416.35025951 energy(sigma->0) = -416.35094402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2335
total energy-change (2. order) :-0.8343204E-04 (-0.4484451E-07)
number of electron 674.0000009 magnetization -0.0008123
augmentation part 200.1840961 magnetization -0.0011406
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.466365 electrons x Angstroem
Tr[quadrupol] -14424.414937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006363 eV
added-field ion interaction -12.270598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14988E-01 rms(broyden)= 0.14988E-01
rms(prec ) = 0.17662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
9.2266 9.2266 2.5444 1.8603 1.8603 1.3424 1.3424 0.9136 0.9136 1.1267
1.1267 0.8031 0.8031 0.2260 0.7024 0.7024 0.5106 0.5106 0.0001 0.0085
0.4656 0.4656 0.5361 0.5047 0.4078 0.2482 0.2482 0.1654 0.1690 0.1815
0.1815 0.2132 0.2132 0.3545 0.3378 0.2970 0.2970 0.3081 0.3081 0.2855
0.2705 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.37533132
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.72712572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09427323
PAW double counting = 61233.76350171 -59612.10360732
entropy T*S EENTRO = -0.00108667
eigenvalues EBANDS = -2422.67454421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35136971 eV
energy without entropy = -416.35028304 energy(sigma->0) = -416.35100749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4765
total energy-change (2. order) :-0.1754730E-03 (-0.4323771E-06)
number of electron 674.0000009 magnetization -0.0008288
augmentation part 200.1843563 magnetization -0.0011285
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.464782 electrons x Angstroem
Tr[quadrupol] -14424.396474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006320 eV
added-field ion interaction -12.228946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15178E-01 rms(broyden)= 0.15178E-01
rms(prec ) = 0.17883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0667
13.0944 8.2558 2.5328 1.8641 1.8641 0.9590 0.9590 1.4026 1.4026 1.0888
1.0888 0.8439 0.8439 0.7110 0.7110 0.0887 0.5454 0.5454 0.0029 0.4287
0.4287 0.0434 0.5378 0.5057 0.3492 0.3492 0.4003 0.3716 0.1422 0.1626
0.1690 0.1815 0.1815 0.2223 0.2223 0.3404 0.3097 0.3097 0.2930 0.2930
0.2857 0.2756 0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.41702692
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.26852640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09460868
PAW double counting = 61233.76617148 -59612.10614869
entropy T*S EENTRO = -0.00118050
eigenvalues EBANDS = -2423.17538462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35154519 eV
energy without entropy = -416.35036468 energy(sigma->0) = -416.35115169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3244
total energy-change (2. order) :-0.5399141E-04 (-0.7937582E-07)
number of electron 674.0000009 magnetization -0.0007950
augmentation part 200.1844384 magnetization -0.0010843
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.464323 electrons x Angstroem
Tr[quadrupol] -14424.391268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006307 eV
added-field ion interaction -12.216857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15251E-01 rms(broyden)= 0.15251E-01
rms(prec ) = 0.17968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0335
12.4429 8.3837 2.5533 1.1952 1.7733 1.7733 1.4753 1.4753 1.0567 1.0567
0.5958 0.5958 0.7075 0.7075 0.7248 0.6945 0.5529 0.5529 0.0005 0.0263
0.0263 0.4216 0.4216 0.5574 0.5353 0.3136 0.3136 0.4192 0.3686 0.3326
0.3326 0.3396 0.1635 0.1690 0.1814 0.1814 0.1901 0.2124 0.2410 0.2933
0.2933 0.2873 0.2599 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.42912798
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.14102313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09470726
PAW double counting = 61233.77099288 -59612.11096168
entropy T*S EENTRO = -0.00120162
eigenvalues EBANDS = -2423.31512881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35159918 eV
energy without entropy = -416.35039756 energy(sigma->0) = -416.35119864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.4637851E-04 (-0.7182027E-08)
number of electron 674.0000009 magnetization -0.0001905
augmentation part 200.1843730 magnetization -0.0004888
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.464783 electrons x Angstroem
Tr[quadrupol] -14424.396425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006320 eV
added-field ion interaction -12.228979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15205E-01 rms(broyden)= 0.15205E-01
rms(prec ) = 0.17910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
21.5781 3.8721 2.3392 1.1639 1.1639 1.9784 1.7188 1.2842 1.2842 0.7529
0.6806 0.6806 0.2805 0.2805 0.5633 0.5633 0.5166 0.5166 0.0119 0.0013
0.5132 0.4127 0.4127 0.4009 0.3662 0.1667 0.1712 0.1828 0.1828 0.1963
0.1963 0.3274 0.3274 0.2555 0.2555 0.3031 0.2819 0.2819 0.2730 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.41699361
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.26570588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09459636
PAW double counting = 61233.76020933 -59612.10015343
entropy T*S EENTRO = -0.00118122
eigenvalues EBANDS = -2423.17819952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35155280 eV
energy without entropy = -416.35037159 energy(sigma->0) = -416.35115906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8743
total energy-change (2. order) :-0.9367392E-03 (-0.1100076E-04)
number of electron 674.0000009 magnetization -0.0008325
augmentation part 200.1867823 magnetization -0.0012357
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.457207 electrons x Angstroem
Tr[quadrupol] -14423.881594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006116 eV
added-field ion interaction -20.214491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17410E-01 rms(broyden)= 0.17410E-01
rms(prec ) = 0.20429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
7.8519 7.8519 2.2369 2.1206 1.2308 1.2308 1.6850 1.3724 1.3724 0.8126
0.1971 0.1971 0.6631 0.6631 0.5296 0.5296 0.5738 0.5738 0.0214 0.0001
0.5181 0.4098 0.4098 0.4107 0.4107 0.3661 0.3365 0.3365 0.1844 0.1844
0.1667 0.1758 0.1758 0.1902 0.3195 0.2350 0.2943 0.2509 0.2666 0.2666
0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.43168642
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.83244212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09717583
PAW double counting = 61233.84334225 -59612.18389189
entropy T*S EENTRO = -0.00135424
eigenvalues EBANDS = -2417.62889373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35248954 eV
energy without entropy = -416.35113530 energy(sigma->0) = -416.35203813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9180
total energy-change (2. order) :-0.1155079E-02 (-0.1240332E-04)
number of electron 674.0000009 magnetization -0.0007952
augmentation part 200.1894025 magnetization -0.0011682
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.447574 electrons x Angstroem
Tr[quadrupol] -14423.714499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005861 eV
added-field ion interaction -21.123952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19814E-01 rms(broyden)= 0.19814E-01
rms(prec ) = 0.23236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
8.1300 8.1300 2.3002 2.3002 1.7423 1.0182 1.0182 1.3798 1.3798 0.5170
0.3236 0.8426 0.5485 0.5485 0.6893 0.0076 0.0008 0.5693 0.5693 0.5717
0.5717 0.4541 0.2150 0.2150 0.4047 0.4047 0.3769 0.3769 0.1666 0.1698
0.1859 0.1899 0.1992 0.1992 0.3351 0.3351 0.3164 0.2966 0.2670 0.2670
0.2646 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.52248024
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403044.23354615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09947236
PAW double counting = 61234.07231083 -59612.41330514
entropy T*S EENTRO = -0.00135445
eigenvalues EBANDS = -2419.32159027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35364462 eV
energy without entropy = -416.35229017 energy(sigma->0) = -416.35319314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.9457864E-04 (-0.2175886E-06)
number of electron 674.0000009 magnetization -0.0006960
augmentation part 200.1892337 magnetization -0.0010673
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.448226 electrons x Angstroem
Tr[quadrupol] -14423.655079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005878 eV
added-field ion interaction -22.492101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19671E-01 rms(broyden)= 0.19671E-01
rms(prec ) = 0.23068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
5.1736 5.1736 1.4658 1.4658 2.2403 2.2403 1.8569 1.3583 1.3583 0.5262
0.5262 0.8426 0.5548 0.5548 0.6834 0.5579 0.5579 0.0577 0.5794 0.5794
0.0138 0.0011 0.4907 0.2195 0.2195 0.3799 0.3799 0.3763 0.3763 0.3307
0.3307 0.3294 0.1662 0.1693 0.1886 0.1886 0.1874 0.2079 0.2864 0.2678
0.2678 0.2741 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.15431439
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403044.42297447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09931421
PAW double counting = 61234.05369181 -59612.39465626
entropy T*S EENTRO = -0.00135661
eigenvalues EBANDS = -2417.76377105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35355004 eV
energy without entropy = -416.35219343 energy(sigma->0) = -416.35309784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4639
total energy-change (2. order) : 0.3153008E-03 (-0.6645660E-06)
number of electron 674.0000009 magnetization -0.0002007
augmentation part 200.1885813 magnetization -0.0005626
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.450829 electrons x Angstroem
Tr[quadrupol] -14423.681373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005946 eV
added-field ion interaction -22.622684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19070E-01 rms(broyden)= 0.19070E-01
rms(prec ) = 0.22363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
7.7726 7.7726 2.3163 2.3163 1.9045 1.4561 1.4561 1.2903 1.2903 0.4008
0.4008 0.5587 0.5587 0.8417 0.6850 0.4980 0.4980 0.5614 0.5614 0.0013
0.0060 0.5704 0.5704 0.4906 0.2359 0.2359 0.3712 0.3712 0.3781 0.3781
0.1753 0.1753 0.1661 0.1700 0.1928 0.2048 0.3346 0.3346 0.3272 0.2881
0.2619 0.2698 0.2698 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.02366280
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403045.12299008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09876598
PAW double counting = 61233.99627403 -59612.33724602
entropy T*S EENTRO = -0.00135983
eigenvalues EBANDS = -2416.93222958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35323474 eV
energy without entropy = -416.35187491 energy(sigma->0) = -416.35278146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7072
total energy-change (2. order) : 0.6168067E-03 (-0.3668118E-05)
number of electron 674.0000009 magnetization -0.0000792
augmentation part 200.1871032 magnetization -0.0004519
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.456218 electrons x Angstroem
Tr[quadrupol] -14423.598457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006089 eV
added-field ion interaction -25.615517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17696E-01 rms(broyden)= 0.17696E-01
rms(prec ) = 0.20763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
8.8531 8.8531 2.1313 2.1313 1.2476 1.7907 1.3365 1.3365 0.9404 0.9404
0.5991 0.5991 0.7261 0.7261 0.1265 0.6263 0.0024 0.0050 0.5179 0.5179
0.5227 0.3808 0.3808 0.4438 0.1698 0.2134 0.2134 0.1868 0.1868 0.3608
0.3608 0.3507 0.2366 0.2366 0.3135 0.3135 0.2750 0.2750 0.2818 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.03068668
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.61011590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09744475
PAW double counting = 61233.79997047 -59612.14050291
entropy T*S EENTRO = -0.00135848
eigenvalues EBANDS = -2412.45063051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35261793 eV
energy without entropy = -416.35125946 energy(sigma->0) = -416.35216511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5974
total energy-change (2. order) : 0.3057282E-03 (-0.1392255E-05)
number of electron 674.0000009 magnetization 0.0001305
augmentation part 200.1863398 magnetization -0.0002168
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.458999 electrons x Angstroem
Tr[quadrupol] -14423.558354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006164 eV
added-field ion interaction -27.141104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16916E-01 rms(broyden)= 0.16916E-01
rms(prec ) = 0.19897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
10.2540 10.2540 2.1633 2.1633 1.7886 1.2978 1.2978 0.4833 0.4833 0.6486
0.6486 0.8283 0.8283 0.7159 0.7159 0.6448 0.0024 0.0056 0.5228 0.5228
0.5143 0.5143 0.4468 0.4468 0.1664 0.2046 0.2046 0.1836 0.1836 0.3592
0.3592 0.2181 0.3452 0.3184 0.2887 0.2887 0.2458 0.2948 0.2712 0.2712
0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.50502520
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.42213544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09688545
PAW double counting = 61233.63379073 -59611.97429379
entropy T*S EENTRO = -0.00134214
eigenvalues EBANDS = -2410.11213016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35231220 eV
energy without entropy = -416.35097007 energy(sigma->0) = -416.35186483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8674
total energy-change (2. order) : 0.8458120E-03 (-0.9931257E-05)
number of electron 674.0000009 magnetization -0.0000734
augmentation part 200.1843815 magnetization -0.0004453
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.467266 electrons x Angstroem
Tr[quadrupol] -14423.638621
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006388 eV
added-field ion interaction -27.629967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15258E-01 rms(broyden)= 0.15258E-01
rms(prec ) = 0.17949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0606
10.7475 10.7475 2.3163 2.3163 1.7225 1.4607 1.4116 0.6263 0.6263 0.9383
0.6164 0.6164 0.6670 0.6670 0.6541 0.6541 0.0024 0.0056 0.5411 0.5411
0.4926 0.4926 0.4980 0.4980 0.3591 0.3591 0.3464 0.1696 0.1786 0.1786
0.2001 0.2001 0.2901 0.2901 0.1991 0.2184 0.3100 0.3100 0.2537 0.2755
0.2726 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.01593832
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.68200433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09516545
PAW double counting = 61233.50958352 -59611.85036471
entropy T*S EENTRO = -0.00113210
eigenvalues EBANDS = -2407.36054050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35146639 eV
energy without entropy = -416.35033429 energy(sigma->0) = -416.35108903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6486
total energy-change (2. order) : 0.2757707E-03 (-0.1673356E-05)
number of electron 674.0000009 magnetization -0.0002445
augmentation part 200.1841478 magnetization -0.0006258
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.469942 electrons x Angstroem
Tr[quadrupol] -14423.666775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006461 eV
added-field ion interaction -27.788202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15056E-01 rms(broyden)= 0.15056E-01
rms(prec ) = 0.17758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
10.5072 10.5072 2.5312 2.5312 1.7121 1.7121 1.0234 1.0234 1.2719 0.9812
0.6359 0.6359 0.7005 0.5996 0.5996 0.5355 0.5355 0.5484 0.5277 0.5277
0.0024 0.0061 0.2711 0.2711 0.3742 0.3742 0.3598 0.3598 0.3450 0.1656
0.1762 0.1762 0.2273 0.2273 0.3075 0.2830 0.2830 0.2831 0.2744 0.2210
0.2589 0.2298 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.85762981
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.45931425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09461691
PAW double counting = 61233.49148560 -59611.83249272
entropy T*S EENTRO = -0.00092305
eigenvalues EBANDS = -2406.42408087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35119062 eV
energy without entropy = -416.35026757 energy(sigma->0) = -416.35088294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5287
total energy-change (2. order) : 0.1601563E-03 (-0.6069931E-06)
number of electron 674.0000009 magnetization -0.0002466
augmentation part 200.1842252 magnetization -0.0006417
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.471352 electrons x Angstroem
Tr[quadrupol] -14423.681538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006500 eV
added-field ion interaction -27.871560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15128E-01 rms(broyden)= 0.15128E-01
rms(prec ) = 0.17873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1218
11.9112 11.9112 2.6368 2.6368 1.8877 1.0097 1.0097 1.5445 1.2424 0.9309
0.9309 0.9713 0.7896 0.6490 0.6490 0.5533 0.5533 0.5518 0.5518 0.0026
0.0064 0.2236 0.2236 0.4731 0.4139 0.4139 0.1645 0.1670 0.1793 0.1793
0.2035 0.2479 0.2479 0.3605 0.3493 0.3493 0.2767 0.2767 0.3252 0.3020
0.2419 0.2737 0.2737 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.77423300
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.86243718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09423604
PAW double counting = 61233.47463806 -59611.81557812
entropy T*S EENTRO = -0.00076397
eigenvalues EBANDS = -2405.93724625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35103047 eV
energy without entropy = -416.35026650 energy(sigma->0) = -416.35077581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5660
total energy-change (2. order) : 0.2192690E-03 (-0.7702504E-06)
number of electron 674.0000009 magnetization -0.0002704
augmentation part 200.1845710 magnetization -0.0007400
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.473341 electrons x Angstroem
Tr[quadrupol] -14423.701032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006555 eV
added-field ion interaction -27.989207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15522E-01 rms(broyden)= 0.15522E-01
rms(prec ) = 0.18354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1102
11.5041 11.5041 2.1058 2.1058 0.9563 0.9563 1.3258 1.3258 1.3281 0.9237
0.9237 0.6745 0.6745 0.6899 0.3666 0.3666 0.0044 0.0098 0.4579 0.4579
0.5020 0.4271 0.3408 0.3408 0.3829 0.3829 0.1550 0.1756 0.1756 0.1699
0.1889 0.2103 0.3362 0.3076 0.2950 0.2950 0.2881 0.2477 0.2593 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.65653081
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403051.40530805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09374099
PAW double counting = 61233.43939265 -59611.78022383
entropy T*S EENTRO = -0.00048244
eigenvalues EBANDS = -2405.27634928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35081120 eV
energy without entropy = -416.35032875 energy(sigma->0) = -416.35065038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5886
total energy-change (2. order) :-0.4780897E-03 (-0.2056826E-05)
number of electron 674.0000009 magnetization -0.0001135
augmentation part 200.1841365 magnetization -0.0004167
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.468446 electrons x Angstroem
Tr[quadrupol] -14423.656056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006420 eV
added-field ion interaction -27.699749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14951E-01 rms(broyden)= 0.14950E-01
rms(prec ) = 0.17724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
13.1928 10.7842 2.1488 2.1488 1.3285 1.3285 1.3269 0.8045 0.8045 0.9149
0.9149 0.6551 0.6551 0.3703 0.3703 0.6924 0.0048 0.0098 0.5003 0.5003
0.5516 0.1123 0.3743 0.3743 0.3948 0.3915 0.3915 0.3492 0.1699 0.1672
0.1857 0.1951 0.2064 0.3073 0.3073 0.2973 0.2973 0.2480 0.2712 0.2712
0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.94612346
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.13116603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09507391
PAW double counting = 61233.54411032 -59611.88545577
entropy T*S EENTRO = -0.00103009
eigenvalues EBANDS = -2406.84083304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35128929 eV
energy without entropy = -416.35025920 energy(sigma->0) = -416.35094592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4507
total energy-change (2. order) :-0.1753834E-03 (-0.4275777E-06)
number of electron 674.0000009 magnetization -0.0001238
augmentation part 200.1842720 magnetization -0.0004219
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.467017 electrons x Angstroem
Tr[quadrupol] -14423.642343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006381 eV
added-field ion interaction -27.615264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15068E-01 rms(broyden)= 0.15068E-01
rms(prec ) = 0.17859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
18.7457 7.3741 2.3777 2.3777 0.7376 0.7376 1.2517 1.2517 1.1479 1.1479
1.0139 0.6119 0.6119 0.6756 0.6756 0.6876 0.6015 0.4548 0.4548 0.0022
0.0096 0.0693 0.4117 0.4117 0.3612 0.3612 0.3743 0.1659 0.1698 0.3565
0.1844 0.2030 0.2199 0.2199 0.3139 0.3139 0.3077 0.3027 0.2390 0.2708
0.2708 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.03064768
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.74461562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09538854
PAW double counting = 61233.57410555 -59611.91549340
entropy T*S EENTRO = -0.00112368
eigenvalues EBANDS = -2407.31226169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35146467 eV
energy without entropy = -416.35034099 energy(sigma->0) = -416.35109011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4817
total energy-change (2. order) : 0.3695254E-03 (-0.1192917E-05)
number of electron 674.0000009 magnetization -0.0000883
augmentation part 200.1841639 magnetization -0.0004870
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.470759 electrons x Angstroem
Tr[quadrupol] -14423.678130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006483 eV
added-field ion interaction -27.836525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15045E-01 rms(broyden)= 0.15045E-01
rms(prec ) = 0.17828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
15.0901 5.5069 3.0118 2.6006 1.3927 1.3927 0.6720 0.6720 1.1207 1.1207
0.9797 0.7388 0.7388 0.7654 0.7654 0.6552 0.6486 0.0004 0.0095 0.3257
0.3257 0.4038 0.4038 0.4399 0.4399 0.1114 0.3872 0.3262 0.3262 0.1699
0.1699 0.3395 0.3329 0.1898 0.2035 0.2035 0.2214 0.3098 0.2998 0.2544
0.2748 0.2748 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.80928416
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.74428386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09441706
PAW double counting = 61233.47976218 -59611.82083639
entropy T*S EENTRO = -0.00082097
eigenvalues EBANDS = -2406.09050527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35109514 eV
energy without entropy = -416.35027417 energy(sigma->0) = -416.35082149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8525
total energy-change (2. order) : 0.1049579E-02 (-0.1038619E-04)
number of electron 674.0000009 magnetization 0.0000605
augmentation part 200.1886454 magnetization -0.0007238
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.479747 electrons x Angstroem
Tr[quadrupol] -14423.764614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006733 eV
added-field ion interaction -28.368004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19807E-01 rms(broyden)= 0.19796E-01
rms(prec ) = 0.23494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0461
15.3830 4.5732 3.0151 3.0151 1.2012 1.2012 1.3569 1.3569 1.1709 1.1709
0.8895 0.7725 0.7725 0.7254 0.7254 0.7288 0.6246 0.0028 0.0092 0.3877
0.3877 0.4019 0.4019 0.0869 0.4544 0.4544 0.3865 0.3272 0.3272 0.1638
0.1706 0.1799 0.2007 0.2007 0.3368 0.3368 0.2274 0.3101 0.2999 0.2634
0.2720 0.2720 0.2865 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.27755507
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403053.17936051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09218707
PAW double counting = 61233.25898340 -59611.59945813
entropy T*S EENTRO = 0.00109105
eigenvalues EBANDS = -2403.12293147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35004556 eV
energy without entropy = -416.35113662 energy(sigma->0) = -416.35040925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8076
total energy-change (2. order) : 0.1262713E-02 (-0.6703304E-05)
number of electron 674.0000009 magnetization 0.0002658
augmentation part 200.1963218 magnetization -0.0003072
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.486538 electrons x Angstroem
Tr[quadrupol] -14423.681569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006925 eV
added-field ion interaction -31.672853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27722E-01 rms(broyden)= 0.27703E-01
rms(prec ) = 0.32907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3815
30.4140 2.9522 2.7251 2.7251 0.8569 0.8569 1.2375 1.2375 1.1971 0.8092
0.8092 0.7101 0.7101 0.7216 0.5797 0.5797 0.0431 0.0431 0.0077 0.0077
0.4615 0.4615 0.4488 0.3845 0.3502 0.3502 0.2985 0.2985 0.3335 0.1617
0.1841 0.1986 0.2157 0.2157 0.3060 0.3060 0.2830 0.2467 0.2687 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.97251377
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403055.01463914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09068644
PAW double counting = 61233.07787941 -59611.41804412
entropy T*S EENTRO = 0.00325958
eigenvalues EBANDS = -2397.98232674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34878285 eV
energy without entropy = -416.35204243 energy(sigma->0) = -416.34986938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7802
total energy-change (2. order) : 0.1413555E-02 (-0.5289691E-05)
number of electron 674.0000009 magnetization 0.0003746
augmentation part 200.1930775 magnetization 0.0014463
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.492180 electrons x Angstroem
Tr[quadrupol] -14423.659518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007087 eV
added-field ion interaction -33.508619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24702E-01 rms(broyden)= 0.24702E-01
rms(prec ) = 0.29317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
31.9741 3.5157 2.5899 2.5899 1.4919 1.4919 0.8761 0.8761 1.1648 1.1648
0.8828 0.1033 0.6325 0.6325 0.7252 0.4848 0.4848 0.0064 0.0092 0.5289
0.5289 0.1012 0.4491 0.3975 0.3975 0.2592 0.2592 0.2876 0.2876 0.3652
0.1685 0.1737 0.3262 0.2041 0.1988 0.3030 0.2938 0.2497 0.2679 0.2574
0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.13658669
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403056.52756903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08954859
PAW double counting = 61232.96877511 -59611.30883036
entropy T*S EENTRO = 0.00352409
eigenvalues EBANDS = -2394.63129234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34736930 eV
energy without entropy = -416.35089338 energy(sigma->0) = -416.34854399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6353
total energy-change (2. order) : 0.3910698E-03 (-0.1691806E-05)
number of electron 674.0000009 magnetization 0.0000722
augmentation part 200.1808190 magnetization 0.0031054
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.494871 electrons x Angstroem
Tr[quadrupol] -14423.611568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007165 eV
added-field ion interaction -35.168331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12703E-01 rms(broyden)= 0.12657E-01
rms(prec ) = 0.14951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
30.5577 3.9637 2.4353 2.4353 2.2987 0.9376 0.9376 1.2417 1.2417 1.0546
1.0546 0.7685 0.7685 0.7121 0.0629 0.4051 0.4051 0.0098 0.0069 0.5098
0.2940 0.2940 0.0976 0.4534 0.4534 0.4081 0.4081 0.2148 0.2148 0.1724
0.1724 0.3623 0.3291 0.3291 0.1975 0.2050 0.2931 0.2931 0.2554 0.2554
0.2679 0.2609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.47679705
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403057.27973149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08868869
PAW double counting = 61232.93712040 -59611.27682169
entropy T*S EENTRO = 0.00247844
eigenvalues EBANDS = -2392.21739758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34697823 eV
energy without entropy = -416.34945666 energy(sigma->0) = -416.34780437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6471
total energy-change (2. order) :-0.2544032E-03 (-0.1494896E-05)
number of electron 674.0000009 magnetization -0.0003915
augmentation part 200.1636465 magnetization 0.0042842
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.496577 electrons x Angstroem
Tr[quadrupol] -14423.928289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007214 eV
added-field ion interaction -29.363156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55574E-02 rms(broyden)= 0.52619E-02
rms(prec ) = 0.61203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
30.7239 4.0155 2.5039 2.5039 2.3284 0.9843 0.9843 1.3101 1.3101 0.9528
0.9528 0.8070 0.8070 0.0949 0.6520 0.3438 0.3438 0.5539 0.5539 0.4362
0.4362 0.0021 0.0095 0.1122 0.4264 0.3845 0.3845 0.2205 0.2205 0.3756
0.3315 0.3315 0.1663 0.1829 0.2041 0.2041 0.2934 0.2934 0.2565 0.2565
0.2672 0.2480 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.28192231
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403057.85377117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08762422
PAW double counting = 61233.00406775 -59611.34333522
entropy T*S EENTRO = 0.00109311
eigenvalues EBANDS = -2397.44672158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34723263 eV
energy without entropy = -416.34832574 energy(sigma->0) = -416.34759700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7099
total energy-change (2. order) :-0.6882668E-03 (-0.3638482E-05)
number of electron 674.0000009 magnetization 0.0001801
augmentation part 200.1925372 magnetization 0.0009324
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.491138 electrons x Angstroem
Tr[quadrupol] -14424.399135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007057 eV
added-field ion interaction -18.783891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24191E-01 rms(broyden)= 0.24085E-01
rms(prec ) = 0.28637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4098
32.6920 3.9800 2.4628 2.4628 2.4682 1.2431 1.2431 1.3587 1.3587 1.0303
1.0303 0.8205 0.8205 0.6301 0.3623 0.3623 0.4861 0.4861 0.0180 0.0180
0.5194 0.5194 0.0070 0.0583 0.4383 0.3933 0.3933 0.1571 0.1740 0.1740
0.3693 0.2758 0.2758 0.3361 0.3361 0.2066 0.2066 0.2507 0.2507 0.2413
0.2927 0.2927 0.2698 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.86134510
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403056.45821705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08807955
PAW double counting = 61233.11995606 -59611.45838747
entropy T*S EENTRO = 0.00348853
eigenvalues EBANDS = -2409.42607357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34792090 eV
energy without entropy = -416.35140943 energy(sigma->0) = -416.34908374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8075
total energy-change (2. order) :-0.9138580E-03 (-0.7617190E-05)
number of electron 674.0000009 magnetization 0.0002299
augmentation part 200.1953779 magnetization -0.0005103
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.484822 electrons x Angstroem
Tr[quadrupol] -14424.108933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006877 eV
added-field ion interaction -22.881929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26694E-01 rms(broyden)= 0.26688E-01
rms(prec ) = 0.31694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
23.4419 3.2656 2.8464 2.8464 1.3911 1.3911 1.5667 1.5257 0.9668 0.8370
0.8370 0.2994 0.2994 0.6028 0.6028 0.5764 0.0462 0.0073 0.0029 0.4358
0.4358 0.4226 0.4226 0.3818 0.3818 0.1437 0.2090 0.2090 0.3333 0.3333
0.1742 0.1864 0.2125 0.2125 0.3107 0.3019 0.2737 0.2737 0.2643 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.76348649
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403054.63005980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09032629
PAW double counting = 61233.29108448 -59611.63061831
entropy T*S EENTRO = 0.00301757
eigenvalues EBANDS = -2407.15795943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34883475 eV
energy without entropy = -416.35185233 energy(sigma->0) = -416.34984061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9540
total energy-change (2. order) :-0.1241789E-02 (-0.1525733E-04)
number of electron 674.0000009 magnetization 0.0006150
augmentation part 200.1851340 magnetization -0.0000501
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.474352 electrons x Angstroem
Tr[quadrupol] -14423.716986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006583 eV
added-field ion interaction -28.048976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16119E-01 rms(broyden)= 0.16080E-01
rms(prec ) = 0.19131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
20.4257 3.9422 3.2665 3.2665 1.2272 1.2272 1.6551 1.1790 1.1790 1.1740
0.9753 0.6674 0.6674 0.3328 0.3328 0.0524 0.5769 0.0023 0.0074 0.4419
0.4419 0.4878 0.3957 0.3957 0.1404 0.2240 0.2240 0.3549 0.3549 0.1753
0.1847 0.2087 0.2180 0.2180 0.3305 0.3305 0.2641 0.2847 0.2847 0.2981
0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.59673355
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403051.86179941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09301139
PAW double counting = 61233.46983377 -59611.80946581
entropy T*S EENTRO = -0.00013257
eigenvalues EBANDS = -2404.76014541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35007654 eV
energy without entropy = -416.34994397 energy(sigma->0) = -416.35003235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9476
total energy-change (2. order) : 0.1707115E-02 (-0.1961931E-04)
number of electron 674.0000009 magnetization 0.0005773
augmentation part 200.1972057 magnetization 0.0003068
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.488056 electrons x Angstroem
Tr[quadrupol] -14423.998054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006969 eV
added-field ion interaction -25.946933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28714E-01 rms(broyden)= 0.28686E-01
rms(prec ) = 0.34132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
19.6330 4.4813 3.2429 3.2429 1.2600 1.2600 1.6542 1.4681 1.4681 0.8907
0.8907 0.5956 0.5956 0.3786 0.3786 0.6428 0.6428 0.0621 0.4719 0.4719
0.0024 0.0066 0.1018 0.4550 0.4317 0.2362 0.2362 0.3604 0.3604 0.3465
0.3465 0.1656 0.1834 0.1898 0.2074 0.2226 0.3051 0.3051 0.2795 0.2795
0.2606 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.69839057
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403055.54724037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08950691
PAW double counting = 61233.15502989 -59611.49395290
entropy T*S EENTRO = 0.00366155
eigenvalues EBANDS = -2403.17565303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34836943 eV
energy without entropy = -416.35203098 energy(sigma->0) = -416.34958995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6229
total energy-change (2. order) :-0.3197575E-03 (-0.1738004E-05)
number of electron 674.0000009 magnetization 0.0005229
augmentation part 200.1944396 magnetization -0.0004877
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.484303 electrons x Angstroem
Tr[quadrupol] -14423.738004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006862 eV
added-field ion interaction -30.082361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25752E-01 rms(broyden)= 0.25752E-01
rms(prec ) = 0.30657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
29.6470 4.6726 3.0119 3.0119 1.8070 1.4892 1.4892 1.0556 1.0556 0.9895
0.9895 0.8986 0.8986 0.6528 0.6528 0.0594 0.3968 0.3968 0.0021 0.0047
0.4461 0.4461 0.0741 0.4308 0.4308 0.4172 0.3587 0.3587 0.2407 0.2407
0.3514 0.1683 0.1771 0.1897 0.1991 0.2977 0.2977 0.3020 0.3020 0.2704
0.2547 0.2547 0.2319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.56306924
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403054.52478752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09073237
PAW double counting = 61233.21317908 -59611.55209126
entropy T*S EENTRO = 0.00276127
eigenvalues EBANDS = -2400.06344032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34868919 eV
energy without entropy = -416.35145046 energy(sigma->0) = -416.34960961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7131
total energy-change (2. order) :-0.8832461E-03 (-0.3947509E-05)
number of electron 674.0000009 magnetization 0.0003604
augmentation part 200.1879832 magnetization -0.0007177
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.478689 electrons x Angstroem
Tr[quadrupol] -14423.541903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006704 eV
added-field ion interaction -32.590121 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19161E-01 rms(broyden)= 0.19145E-01
rms(prec ) = 0.22777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
32.1597 4.8185 2.9239 2.9239 1.9199 1.1433 1.1433 1.4125 1.4125 1.1857
1.1857 0.9809 0.9809 0.6368 0.6368 0.3723 0.3723 0.4686 0.4686 0.0157
0.0012 0.0110 0.4291 0.4291 0.3829 0.3829 0.4082 0.1227 0.2430 0.2430
0.1715 0.1715 0.1710 0.1891 0.2259 0.3509 0.2550 0.2550 0.3051 0.3051
0.2729 0.2729 0.3018 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.05546828
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403053.01582069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09207196
PAW double counting = 61233.38013801 -59611.71937453
entropy T*S EENTRO = 0.00093116
eigenvalues EBANDS = -2399.06487457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34957243 eV
energy without entropy = -416.35050359 energy(sigma->0) = -416.34988282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6034
total energy-change (2. order) : 0.3549760E-03 (-0.1714699E-05)
number of electron 674.0000009 magnetization 0.0006124
augmentation part 200.1928849 magnetization -0.0005814
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.482818 electrons x Angstroem
Tr[quadrupol] -14423.799780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006820 eV
added-field ion interaction -28.549568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24176E-01 rms(broyden)= 0.24172E-01
rms(prec ) = 0.28776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
19.9561 3.1337 3.1337 2.7502 2.7502 1.6027 1.6027 1.0711 1.0711 1.4396
1.0546 0.6057 0.3886 0.3886 0.4889 0.4889 0.0181 0.0181 0.0137 0.0137
0.3252 0.3252 0.4457 0.4457 0.3733 0.3733 0.3417 0.1639 0.1714 0.2170
0.2170 0.1904 0.2047 0.2897 0.2897 0.2966 0.2966 0.2757 0.2757 0.2548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.09590492
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403054.16776327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09069116
PAW double counting = 61233.30871220 -59611.64741206
entropy T*S EENTRO = 0.00233422
eigenvalues EBANDS = -2401.95357257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34921746 eV
energy without entropy = -416.35155167 energy(sigma->0) = -416.34999553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.4255293E-04 (-0.1887007E-06)
number of electron 674.0000009 magnetization 0.0005127
augmentation part 200.1913023 magnetization -0.0009199
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.481581 electrons x Angstroem
Tr[quadrupol] -14423.713356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006785 eV
added-field ion interaction -29.913298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22556E-01 rms(broyden)= 0.22556E-01
rms(prec ) = 0.26841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
19.7014 3.9692 3.3331 3.3331 2.4254 1.5953 1.5953 1.0692 1.0692 1.3406
1.1349 0.4861 0.4861 0.6137 0.0075 0.0021 0.0918 0.0918 0.3846 0.3846
0.4210 0.4210 0.4758 0.4134 0.4134 0.3463 0.3463 0.3462 0.1660 0.1660
0.2465 0.2465 0.2000 0.1959 0.2223 0.2223 0.2968 0.2968 0.2796 0.2796
0.2602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.73220995
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403053.81251732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09103038
PAW double counting = 61233.31340011 -59611.65203822
entropy T*S EENTRO = 0.00190384
eigenvalues EBANDS = -2400.94513669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34926001 eV
energy without entropy = -416.35116385 energy(sigma->0) = -416.34989462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3142
total energy-change (2. order) :-0.1446457E-03 (-0.8992579E-07)
number of electron 674.0000009 magnetization 0.0004551
augmentation part 200.1902984 magnetization -0.0010080
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.480729 electrons x Angstroem
Tr[quadrupol] -14423.705608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006761 eV
added-field ion interaction -29.860357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21547E-01 rms(broyden)= 0.21546E-01
rms(prec ) = 0.25636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2376
20.5355 5.0631 3.5661 3.5661 2.2075 1.4850 1.4850 1.3555 1.3555 0.9731
0.9731 0.6917 0.6917 0.4830 0.4830 0.0106 0.0018 0.1129 0.1129 0.3675
0.3675 0.4376 0.4376 0.4238 0.4238 0.2163 0.2163 0.3205 0.3205 0.3473
0.3473 0.1670 0.1670 0.1902 0.2192 0.2192 0.2090 0.3031 0.3031 0.2949
0.2546 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.78517486
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403053.58975103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09119996
PAW double counting = 61233.33964562 -59611.67830843
entropy T*S EENTRO = 0.00162600
eigenvalues EBANDS = -2401.22087960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34940465 eV
energy without entropy = -416.35103066 energy(sigma->0) = -416.34994666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.3569713E-04 (-0.1656242E-07)
number of electron 674.0000009 magnetization 0.0005019
augmentation part 200.1903113 magnetization -0.0009961
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.480732 electrons x Angstroem
Tr[quadrupol] -14423.705862
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006761 eV
added-field ion interaction -29.860563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21561E-01 rms(broyden)= 0.21561E-01
rms(prec ) = 0.25652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
20.6687 5.2596 3.6105 3.6105 2.1377 1.7517 1.3249 1.3249 1.4686 0.9725
0.9725 1.0618 0.6589 0.1144 0.4454 0.4454 0.4875 0.4875 0.0033 0.0033
0.1467 0.1467 0.3933 0.3933 0.4127 0.4127 0.3505 0.3505 0.3280 0.3280
0.3322 0.2702 0.2702 0.1689 0.1770 0.1770 0.2090 0.2090 0.2145 0.2596
0.2680 0.2897 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.78496801
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403053.59149341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09115222
PAW double counting = 61233.33901008 -59611.67764242
entropy T*S EENTRO = 0.00162822
eigenvalues EBANDS = -2401.21895101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34944035 eV
energy without entropy = -416.35106857 energy(sigma->0) = -416.34998309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2177
total energy-change (2. order) :-0.2523003E-04 (-0.9023087E-08)
number of electron 674.0000009 magnetization 0.0007478
augmentation part 200.1901998 magnetization -0.0007081
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.480661 electrons x Angstroem
Tr[quadrupol] -14423.705100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006759 eV
added-field ion interaction -29.856139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21446E-01 rms(broyden)= 0.21446E-01
rms(prec ) = 0.25516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
20.7248 5.9361 3.6620 3.6620 2.5352 1.4674 1.4674 1.6116 1.5116 0.9734
0.9734 1.0696 0.6242 0.6242 0.6603 0.0527 0.4962 0.4962 0.0036 0.0187
0.4173 0.4173 0.3801 0.3801 0.0938 0.0938 0.4108 0.3587 0.3587 0.3380
0.3380 0.1683 0.1707 0.1948 0.1948 0.2333 0.2333 0.2392 0.2392 0.2807
0.2807 0.2613 0.2969 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.78939422
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403053.56576997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09116923
PAW double counting = 61233.32883670 -59611.66744328
entropy T*S EENTRO = 0.00159555
eigenvalues EBANDS = -2401.24913599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34946558 eV
energy without entropy = -416.35106113 energy(sigma->0) = -416.34999743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.8020454E-04 (-0.5999101E-07)
number of electron 674.0000009 magnetization 0.0016467
augmentation part 200.1897288 magnetization 0.0003622
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.480354 electrons x Angstroem
Tr[quadrupol] -14423.701713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006750 eV
added-field ion interaction -29.837058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20957E-01 rms(broyden)= 0.20957E-01
rms(prec ) = 0.24936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
24.1372 3.7546 3.2970 3.2970 1.6783 1.6783 1.1960 1.1960 1.2301 0.8327
0.8327 0.7822 0.7822 0.5732 0.5732 0.4062 0.4062 0.0488 0.0488 0.0112
0.0022 0.4734 0.4245 0.4245 0.3751 0.3751 0.2075 0.2075 0.1529 0.1662
0.1915 0.2204 0.2204 0.3063 0.3063 0.2646 0.2767 0.3041 0.2944 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.80848437
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403053.45769303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09130106
PAW double counting = 61233.30764935 -59611.64623393
entropy T*S EENTRO = 0.00145488
eigenvalues EBANDS = -2401.37639645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34954579 eV
energy without entropy = -416.35100067 energy(sigma->0) = -416.35003075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5678
total energy-change (2. order) :-0.3165161E-03 (-0.6858230E-06)
number of electron 674.0000009 magnetization 0.0018746
augmentation part 200.1877421 magnetization 0.0009081
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.478538 electrons x Angstroem
Tr[quadrupol] -14423.610749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006699 eV
added-field ion interaction -31.152079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18862E-01 rms(broyden)= 0.18861E-01
rms(prec ) = 0.22436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
21.0317 3.4951 3.4951 3.4215 1.5971 1.5971 1.3289 1.3289 1.3384 0.9625
0.9625 0.8477 0.8477 0.4449 0.4449 0.0844 0.4357 0.4357 0.4742 0.4742
0.0162 0.0005 0.0377 0.4390 0.0905 0.3771 0.3771 0.1652 0.2012 0.2012
0.1874 0.2165 0.2165 0.3463 0.2957 0.2957 0.3077 0.2588 0.2727 0.2804
0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.49351411
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403052.90396820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09182661
PAW double counting = 61233.30848671 -59611.64709117
entropy T*S EENTRO = 0.00082267
eigenvalues EBANDS = -2400.61534098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34986230 eV
energy without entropy = -416.35068498 energy(sigma->0) = -416.35013653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6678
total energy-change (2. order) :-0.5759269E-03 (-0.2430588E-05)
number of electron 674.0000009 magnetization 0.0022863
augmentation part 200.1849444 magnetization 0.0015527
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.474256 electrons x Angstroem
Tr[quadrupol] -14423.642541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006580 eV
added-field ion interaction -29.458281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15957E-01 rms(broyden)= 0.15952E-01
rms(prec ) = 0.18972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1003
15.6222 4.1167 4.1167 2.6355 1.8286 1.8286 1.5515 1.5515 1.0614 1.0614
0.9084 0.9084 0.8590 0.4560 0.4560 0.1655 0.1655 0.0415 0.0155 0.0047
0.5187 0.4275 0.4275 0.4389 0.4389 0.4397 0.3615 0.3615 0.3568 0.1828
0.1828 0.1656 0.1876 0.2286 0.2286 0.2318 0.2318 0.2684 0.2684 0.3012
0.3012 0.3081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.18743167
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403051.75102859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09278032
PAW double counting = 61233.42202357 -59611.76079826
entropy T*S EENTRO = -0.00022448
eigenvalues EBANDS = -2403.46251042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35043823 eV
energy without entropy = -416.35021375 energy(sigma->0) = -416.35036340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6676
total energy-change (2. order) :-0.5311991E-03 (-0.2378593E-05)
number of electron 674.0000009 magnetization 0.0023770
augmentation part 200.1840852 magnetization 0.0017979
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.470435 electrons x Angstroem
Tr[quadrupol] -14423.822551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006475 eV
added-field ion interaction -25.010147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14985E-01 rms(broyden)= 0.14983E-01
rms(prec ) = 0.17814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0880
14.8728 4.3536 4.3536 2.5200 2.0048 2.0048 1.2589 1.2589 1.2216 1.2216
1.1143 1.1143 0.5074 0.5074 0.6991 0.6991 0.0427 0.0427 0.0141 0.0010
0.4337 0.4337 0.4540 0.4540 0.1005 0.4255 0.4255 0.3005 0.3005 0.3631
0.3631 0.1650 0.1888 0.1888 0.2305 0.2305 0.2321 0.2321 0.2658 0.3060
0.2841 0.2964 0.2964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.63567084
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.69542228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09363084
PAW double counting = 61233.51007136 -59611.84900814
entropy T*S EENTRO = -0.00081130
eigenvalues EBANDS = -2408.96698871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35096943 eV
energy without entropy = -416.35015813 energy(sigma->0) = -416.35069900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5778
total energy-change (2. order) :-0.3105073E-03 (-0.1152391E-05)
number of electron 674.0000009 magnetization 0.0024583
augmentation part 200.1840982 magnetization 0.0019246
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.468109 electrons x Angstroem
Tr[quadrupol] -14424.008894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006411 eV
added-field ion interaction -20.696487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14943E-01 rms(broyden)= 0.14943E-01
rms(prec ) = 0.17749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
15.5698 4.0128 4.0128 3.6869 1.8409 1.8409 1.9483 1.9483 1.5923 1.2440
1.2440 1.0423 0.6487 0.6487 0.4969 0.4969 0.0727 0.0727 0.5781 0.0134
0.0025 0.3597 0.3597 0.4743 0.4743 0.4144 0.4144 0.3984 0.1478 0.3661
0.1644 0.1840 0.2300 0.2300 0.2032 0.2116 0.2259 0.3026 0.3026 0.2905
0.2905 0.2753 0.3012 0.2929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.94939466
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.03547572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09417393
PAW double counting = 61233.57198588 -59611.91112365
entropy T*S EENTRO = -0.00103301
eigenvalues EBANDS = -2413.94108996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35127994 eV
energy without entropy = -416.35024692 energy(sigma->0) = -416.35093560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4555
total energy-change (2. order) :-0.1056109E-03 (-0.2843160E-06)
number of electron 674.0000009 magnetization 0.0013755
augmentation part 200.1841573 magnetization 0.0008495
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.467174 electrons x Angstroem
Tr[quadrupol] -14424.140106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006385 eV
added-field ion interaction -17.867405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14990E-01 rms(broyden)= 0.14990E-01
rms(prec ) = 0.17821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0988
9.6309 9.6309 2.8957 1.9861 1.9861 2.2018 2.2018 1.5835 1.0218 1.0218
0.8376 0.8376 0.6075 0.6075 0.6640 0.0596 0.0112 0.0020 0.0745 0.4529
0.4529 0.3380 0.3380 0.3641 0.3641 0.1617 0.1617 0.3500 0.3500 0.2910
0.2910 0.1831 0.1809 0.2869 0.2869 0.2213 0.2516 0.2516 0.2558 0.2558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.77850202
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.81182136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09438777
PAW double counting = 61233.61491212 -59611.95427679
entropy T*S EENTRO = -0.00108866
eigenvalues EBANDS = -2416.99388859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35138555 eV
energy without entropy = -416.35029688 energy(sigma->0) = -416.35102266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4386
total energy-change (2. order) : 0.2784722E-03 (-0.5558435E-06)
number of electron 674.0000009 magnetization 0.0013927
augmentation part 200.1841009 magnetization 0.0008772
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.469812 electrons x Angstroem
Tr[quadrupol] -14424.098372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006457 eV
added-field ion interaction -19.370007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14984E-01 rms(broyden)= 0.14984E-01
rms(prec ) = 0.17799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
11.1498 11.1498 2.5344 2.5344 2.1664 1.7229 1.7229 1.4953 1.2183 1.2183
0.9161 0.9161 0.6098 0.6098 0.6646 0.0735 0.0109 0.0109 0.0037 0.4795
0.4188 0.4188 0.3450 0.3450 0.3652 0.3652 0.3025 0.3025 0.3488 0.1594
0.1749 0.1883 0.1883 0.2928 0.2928 0.2878 0.2660 0.2660 0.2196 0.2303
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.27582830
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.54691805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09356692
PAW double counting = 61233.56230849 -59611.90122680
entropy T*S EENTRO = -0.00087026
eigenvalues EBANDS = -2414.75568364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35110707 eV
energy without entropy = -416.35023682 energy(sigma->0) = -416.35081699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5958
total energy-change (2. order) :-0.4562448E-03 (-0.1933291E-05)
number of electron 674.0000009 magnetization 0.0010639
augmentation part 200.1844225 magnetization 0.0006906
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.465412 electrons x Angstroem
Tr[quadrupol] -14423.982324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006337 eV
added-field ion interaction -20.577251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15182E-01 rms(broyden)= 0.15182E-01
rms(prec ) = 0.18052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
11.6065 11.6065 2.8721 2.1962 2.1962 1.7180 1.7180 1.4486 1.3573 1.3573
0.8519 0.8519 0.7911 0.1569 0.6640 0.4662 0.4662 0.5249 0.5249 0.0195
0.0051 0.0042 0.4359 0.4359 0.4126 0.4126 0.3558 0.2866 0.2866 0.3141
0.1729 0.1729 0.1783 0.2041 0.2041 0.2745 0.2745 0.2875 0.2845 0.2467
0.2467 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.06870475
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403049.34437998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09475462
PAW double counting = 61233.66807770 -59612.00743008
entropy T*S EENTRO = -0.00118463
eigenvalues EBANDS = -2414.75199366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35156332 eV
energy without entropy = -416.35037869 energy(sigma->0) = -416.35116844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5716
total energy-change (2. order) :-0.2610528E-03 (-0.9054807E-06)
number of electron 674.0000009 magnetization 0.0007728
augmentation part 200.1848312 magnetization 0.0004838
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.463039 electrons x Angstroem
Tr[quadrupol] -14423.820437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006273 eV
added-field ion interaction -23.235390 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15571E-01 rms(broyden)= 0.15570E-01
rms(prec ) = 0.18537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
9.9447 9.9447 2.6216 2.6216 2.2034 1.7229 1.7229 1.9003 1.1869 1.1869
0.4105 0.9942 0.9942 0.8192 0.5834 0.5834 0.6407 0.0206 0.0034 0.0045
0.3944 0.3944 0.4314 0.4314 0.4357 0.4357 0.3377 0.3377 0.3531 0.1718
0.1779 0.1852 0.1852 0.2930 0.2930 0.2014 0.2225 0.3058 0.3058 0.2879
0.2741 0.2493 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.41062977
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403048.73437813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09551105
PAW double counting = 61233.77485714 -59612.11484143
entropy T*S EENTRO = -0.00126634
eigenvalues EBANDS = -2412.70422439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35182437 eV
energy without entropy = -416.35055804 energy(sigma->0) = -416.35140226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5426
total energy-change (2. order) :-0.2116410E-03 (-0.6536752E-06)
number of electron 674.0000009 magnetization 0.0006211
augmentation part 200.1852555 magnetization 0.0003994
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.461157 electrons x Angstroem
Tr[quadrupol] -14423.801348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006222 eV
added-field ion interaction -23.140968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15961E-01 rms(broyden)= 0.15961E-01
rms(prec ) = 0.18999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
7.9164 7.9164 2.6793 2.6793 1.9637 1.9637 2.1993 2.0089 1.4756 1.4756
0.9436 0.9436 0.2080 0.7986 0.6624 0.6624 0.6348 0.4333 0.4333 0.5065
0.5065 0.0161 0.0161 0.0006 0.4255 0.4255 0.3938 0.3938 0.3409 0.1709
0.1709 0.1782 0.1967 0.2130 0.2130 0.2696 0.2696 0.2994 0.2994 0.2495
0.2584 0.2735 0.2921 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.50510315
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403048.23042840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09611208
PAW double counting = 61233.87047638 -59612.21096069
entropy T*S EENTRO = -0.00130562
eigenvalues EBANDS = -2413.30292086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35203601 eV
energy without entropy = -416.35073039 energy(sigma->0) = -416.35160081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5780
total energy-change (2. order) :-0.2668544E-03 (-0.9570140E-06)
number of electron 674.0000009 magnetization 0.0004045
augmentation part 200.1858706 magnetization 0.0002129
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.458745 electrons x Angstroem
Tr[quadrupol] -14423.777044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006157 eV
added-field ion interaction -23.019947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16515E-01 rms(broyden)= 0.16515E-01
rms(prec ) = 0.19655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
43.2580 3.0243 3.0243 2.0497 2.0497 1.4198 1.4198 1.4874 1.1030 1.1030
1.0961 0.3574 0.6795 0.6795 0.7529 0.4457 0.4457 0.0434 0.0023 0.0124
0.4706 0.4706 0.4527 0.3656 0.3656 0.3448 0.3448 0.1795 0.1795 0.1813
0.1912 0.2768 0.2768 0.2158 0.2312 0.2658 0.2658 0.2984 0.2984 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.62618896
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.58008321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09673162
PAW double counting = 61233.94812776 -59612.28885983
entropy T*S EENTRO = -0.00133455
eigenvalues EBANDS = -2414.07496158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35230287 eV
energy without entropy = -416.35096832 energy(sigma->0) = -416.35185802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5599
total energy-change (2. order) :-0.2590340E-03 (-0.8847177E-06)
number of electron 674.0000009 magnetization 0.0003474
augmentation part 200.1865064 magnetization 0.0001859
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.456497 electrons x Angstroem
Tr[quadrupol] -14423.754475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006097 eV
added-field ion interaction -22.907138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17061E-01 rms(broyden)= 0.17061E-01
rms(prec ) = 0.20303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7462
44.1143 3.0084 3.0084 2.0313 2.0313 1.4537 1.4537 1.5189 1.0866 1.0866
1.1501 0.3572 0.7843 0.6553 0.6553 0.4655 0.4655 0.0394 0.0032 0.0116
0.4747 0.4747 0.3799 0.3799 0.4490 0.1669 0.1669 0.1895 0.1895 0.2127
0.2127 0.3423 0.3423 0.2321 0.2470 0.2809 0.2809 0.2782 0.2999 0.2999
0.3158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.73905813
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.97042984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09718716
PAW double counting = 61234.02523595 -59612.36596414
entropy T*S EENTRO = -0.00134781
eigenvalues EBANDS = -2414.79818930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35256190 eV
energy without entropy = -416.35121409 energy(sigma->0) = -416.35211263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6094
total energy-change (2. order) :-0.3190806E-03 (-0.1252597E-05)
number of electron 674.0000009 magnetization 0.0004918
augmentation part 200.1872693 magnetization 0.0003331
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.453752 electrons x Angstroem
Tr[quadrupol] -14423.727056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006023 eV
added-field ion interaction -22.769398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17743E-01 rms(broyden)= 0.17743E-01
rms(prec ) = 0.21115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8300
47.3878 2.9251 2.9251 2.2204 2.2204 1.7998 1.7998 1.2219 1.2219 1.5035
0.5189 1.0352 0.9618 0.9618 0.1680 0.6403 0.4267 0.4267 0.0004 0.0093
0.4805 0.4805 0.4508 0.3867 0.3867 0.1491 0.1491 0.3859 0.1769 0.1906
0.1906 0.2168 0.2168 0.3518 0.2452 0.2567 0.3171 0.2778 0.2778 0.3022
0.3022 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.87687149
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403046.23192753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09786422
PAW double counting = 61234.10007976 -59612.44099952
entropy T*S EENTRO = -0.00135326
eigenvalues EBANDS = -2415.67530410
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35288098 eV
energy without entropy = -416.35152772 energy(sigma->0) = -416.35242990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4694
total energy-change (2. order) : 0.3535280E-03 (-0.7122297E-06)
number of electron 674.0000009 magnetization 0.0005119
augmentation part 200.1865005 magnetization 0.0003423
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.456804 electrons x Angstroem
Tr[quadrupol] -14423.757343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006105 eV
added-field ion interaction -22.922512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17052E-01 rms(broyden)= 0.17052E-01
rms(prec ) = 0.20285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
42.6609 3.4268 2.7570 2.7570 2.1495 1.9221 1.9221 1.5860 1.1619 1.1619
1.1976 0.4395 0.9661 0.9661 0.6334 0.0600 0.4213 0.4213 0.0005 0.0085
0.4407 0.4407 0.3854 0.3854 0.4149 0.4149 0.2592 0.2592 0.3526 0.3526
0.1726 0.1726 0.1797 0.1870 0.1870 0.2078 0.3181 0.3047 0.3047 0.2520
0.2629 0.2777 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.72367591
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.04365250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09715571
PAW double counting = 61234.00591562 -59612.34667267
entropy T*S EENTRO = -0.00134690
eigenvalues EBANDS = -2414.70949057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35252745 eV
energy without entropy = -416.35118055 energy(sigma->0) = -416.35207849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) : 0.1943859E-03 (-0.4419072E-06)
number of electron 674.0000009 magnetization 0.0005020
augmentation part 200.1860396 magnetization 0.0003338
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.458573 electrons x Angstroem
Tr[quadrupol] -14423.775078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006152 eV
added-field ion interaction -23.011310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16631E-01 rms(broyden)= 0.16631E-01
rms(prec ) = 0.19788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
49.1367 4.2713 2.8811 2.8811 2.3070 1.7212 1.7212 1.6404 1.6404 1.1555
1.1555 0.4482 0.9622 0.9622 0.1484 0.5362 0.5362 0.6693 0.0055 0.0004
0.4624 0.4624 0.4172 0.4172 0.3732 0.3732 0.4245 0.3755 0.1444 0.1577
0.1944 0.1944 0.1791 0.1889 0.3626 0.2311 0.3192 0.3192 0.2979 0.2979
0.2648 0.2648 0.2619 0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.63483049
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.51912209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09673916
PAW double counting = 61233.95147243 -59612.29212671
entropy T*S EENTRO = -0.00133629
eigenvalues EBANDS = -2414.14467801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35233307 eV
energy without entropy = -416.35099678 energy(sigma->0) = -416.35188764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.6294192E-04 (-0.1059882E-06)
number of electron 674.0000009 magnetization 0.0005296
augmentation part 200.1858835 magnetization 0.0003614
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.459168 electrons x Angstroem
Tr[quadrupol] -14423.781032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006168 eV
added-field ion interaction -23.041151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16488E-01 rms(broyden)= 0.16488E-01
rms(prec ) = 0.19619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
8.6725 8.6725 3.1083 2.4034 2.4034 1.9297 1.9297 1.3154 1.1057 0.8923
0.8923 0.6502 0.6502 0.6583 0.1235 0.1235 0.5337 0.5337 0.4675 0.4675
0.0008 0.0060 0.4831 0.3648 0.1585 0.1585 0.3385 0.3385 0.2176 0.2176
0.3014 0.3014 0.2738 0.2738 0.2820 0.2820 0.2681 0.1882 0.1790 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.60497318
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403047.68031396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09660683
PAW double counting = 61233.93242359 -59612.27305537
entropy T*S EENTRO = -0.00133108
eigenvalues EBANDS = -2413.95346127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35227013 eV
energy without entropy = -416.35093905 energy(sigma->0) = -416.35182643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8810
total energy-change (2. order) : 0.1024154E-02 (-0.1158205E-04)
number of electron 674.0000009 magnetization 0.0006903
augmentation part 200.1840472 magnetization 0.0004341
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.468973 electrons x Angstroem
Tr[quadrupol] -14423.879200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006434 eV
added-field ion interaction -23.533186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14961E-01 rms(broyden)= 0.14960E-01
rms(prec ) = 0.17798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
7.7214 7.7214 3.0454 2.4127 2.4127 1.7577 1.7577 1.2445 0.8777 0.8777
1.0901 0.3019 0.5773 0.5773 0.7030 0.2919 0.2919 0.0009 0.0046 0.5814
0.5814 0.4522 0.4522 0.4872 0.1523 0.1604 0.1604 0.3427 0.3427 0.1872
0.1882 0.2126 0.2402 0.2402 0.3201 0.3201 0.3183 0.2917 0.2917 0.2731
0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11267196
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403050.31500112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09427036
PAW double counting = 61233.63357898 -59611.97356268
entropy T*S EENTRO = -0.00096992
eigenvalues EBANDS = -2410.82412150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35124597 eV
energy without entropy = -416.35027605 energy(sigma->0) = -416.35092266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8792
total energy-change (2. order) : 0.9400177E-03 (-0.1003401E-04)
number of electron 674.0000009 magnetization 0.0007793
augmentation part 200.1868257 magnetization 0.0002641
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.477709 electrons x Angstroem
Tr[quadrupol] -14424.471598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006676 eV
added-field ion interaction -13.994371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17978E-01 rms(broyden)= 0.17972E-01
rms(prec ) = 0.21384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9436
6.8478 6.8478 3.0888 2.5359 2.5359 1.7485 1.5859 0.4089 1.0644 1.0644
0.8389 0.8389 0.5105 0.5105 0.7211 0.7211 0.7005 0.5684 0.5684 0.0010
0.0045 0.4697 0.4697 0.5038 0.1317 0.3768 0.1593 0.1593 0.1766 0.1864
0.1864 0.2306 0.2434 0.2434 0.3295 0.3295 0.3153 0.2883 0.2883 0.2668
0.2741 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.65124551
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403052.64070351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09220411
PAW double counting = 61233.35434785 -59611.69374886
entropy T*S EENTRO = 0.00051179
eigenvalues EBANDS = -2418.03605080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35030595 eV
energy without entropy = -416.35081774 energy(sigma->0) = -416.35047655
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9004
total energy-change (2. order) : 0.1500364E-02 (-0.1091761E-04)
number of electron 674.0000009 magnetization 0.0010241
augmentation part 200.1964356 magnetization 0.0007012
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.486788 electrons x Angstroem
Tr[quadrupol] -14424.645902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006932 eV
added-field ion interaction -12.807958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27876E-01 rms(broyden)= 0.27849E-01
rms(prec ) = 0.33144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9357
5.9388 5.9388 3.3319 3.3319 3.1159 1.7714 1.5858 1.2533 1.2533 0.9062
0.9062 0.3204 1.0179 0.5815 0.5815 0.6338 0.6338 0.6814 0.0045 0.0007
0.0599 0.4946 0.4946 0.4345 0.4345 0.1650 0.1650 0.3735 0.1746 0.1746
0.1655 0.3051 0.3051 0.3285 0.3285 0.2024 0.2170 0.2527 0.2527 0.2978
0.2721 0.2721 0.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.83740228
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403055.06375511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09008996
PAW double counting = 61233.07623878 -59611.41495445
entropy T*S EENTRO = 0.00329379
eigenvalues EBANDS = -2416.79900879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34880559 eV
energy without entropy = -416.35209938 energy(sigma->0) = -416.34990352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8953
total energy-change (2. order) : 0.1840964E-02 (-0.1111849E-04)
number of electron 674.0000009 magnetization 0.0018838
augmentation part 200.1781938 magnetization 0.0023394
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.495732 electrons x Angstroem
Tr[quadrupol] -14424.149596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007190 eV
added-field ion interaction -24.875961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10090E-01 rms(broyden)= 0.10009E-01
rms(prec ) = 0.11921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
27.6729 4.2270 4.2270 3.1080 1.7501 1.7501 1.8072 1.6161 1.0874 0.7880
0.7880 0.7947 0.7947 0.6680 0.6680 0.4410 0.4410 0.6298 0.0754 0.0754
0.5316 0.5316 0.0044 0.0012 0.4093 0.4093 0.0945 0.3732 0.1516 0.1633
0.1633 0.1904 0.1904 0.1957 0.3245 0.3245 0.3074 0.3074 0.2421 0.2948
0.2948 0.2836 0.2638 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.76914196
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403057.51053798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08814202
PAW double counting = 61232.76086278 -59611.09879864
entropy T*S EENTRO = 0.00224792
eigenvalues EBANDS = -2402.27991064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34696463 eV
energy without entropy = -416.34921255 energy(sigma->0) = -416.34771393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14639
total energy-change (2. order) :-0.9682893E-01 (-0.2010750E-03)
number of electron 674.0000009 magnetization 0.0150076
augmentation part 199.4635520 magnetization 0.0055326
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.536045 electrons x Angstroem
Tr[quadrupol] -14425.035045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008406 eV
added-field ion interaction -17.302675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70799E+00 rms(broyden)= 0.70475E+00
rms(prec ) = 0.83853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
21.3344 4.6538 4.6538 2.8405 1.6658 1.6658 1.7205 1.3213 0.7623 0.7623
0.8380 0.8380 0.7012 0.4422 0.4422 0.4912 0.4912 0.5175 0.0364 0.0100
0.0100 0.0019 0.0142 0.4096 0.4096 0.0905 0.3705 0.1523 0.1561 0.1897
0.1897 0.2004 0.2695 0.2695 0.3052 0.3052 0.3012 0.3012 0.2344 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.34121151
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403068.25021811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07766691
PAW double counting = 61231.47091000 -59609.80408258
entropy T*S EENTRO = 0.02974191
eigenvalues EBANDS = -2399.23091115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44379356 eV
energy without entropy = -416.47353547 energy(sigma->0) = -416.45370753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17684
total energy-change (2. order) :-0.1140940E+01 (-0.6278097E-02)
number of electron 674.0000009 magnetization 0.0048128
augmentation part 199.3528761 magnetization 0.0042030
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.748930 electrons x Angstroem
Tr[quadrupol] -14426.191390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016409 eV
added-field ion interaction -48.754152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81570E+00 rms(broyden)= 0.81544E+00
rms(prec ) = 0.96962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
22.9292 4.5604 4.5604 2.8914 1.7237 1.7237 1.7411 1.4022 0.7518 0.7518
0.8427 0.8427 0.7005 0.4477 0.4477 0.4913 0.4913 0.1044 0.1044 0.5243
0.0284 0.0035 0.0035 0.3822 0.3822 0.0844 0.0844 0.3730 0.1529 0.1676
0.1905 0.1973 0.1973 0.2532 0.2532 0.2423 0.2953 0.2953 0.3020 0.3020
0.2927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.88173137
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403126.39273789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06825715
PAW double counting = 61223.99817278 -59602.29186584
entropy T*S EENTRO = 0.04326915
eigenvalues EBANDS = -2310.81344803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58473337 eV
energy without entropy = -417.62800252 energy(sigma->0) = -417.59915642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16772
total energy-change (2. order) :-0.3224695E+00 (-0.7186446E-03)
number of electron 674.0000009 magnetization 0.0051656
augmentation part 199.3400410 magnetization 0.0050402
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.812574 electrons x Angstroem
Tr[quadrupol] -14425.999315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019317 eV
added-field ion interaction -67.443821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82838E+00 rms(broyden)= 0.82837E+00
rms(prec ) = 0.98547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
30.6371 3.7747 3.7747 2.8914 1.7486 1.7486 1.7835 1.5008 0.7710 0.7710
0.3160 0.3160 0.8147 0.7516 0.7516 0.5816 0.5816 0.4536 0.4536 0.5393
0.0271 0.0062 0.0001 0.0434 0.3636 0.3636 0.3777 0.1134 0.1529 0.1529
0.1632 0.1907 0.1907 0.2816 0.2816 0.2972 0.2972 0.3008 0.2992 0.2992
0.2534 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.18915465
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403142.77649177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.07576929
PAW double counting = 61223.07593022 -59601.35984768
entropy T*S EENTRO = 0.04390887
eigenvalues EBANDS = -2276.07751438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.90720285 eV
energy without entropy = -417.95111172 energy(sigma->0) = -417.92183914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17426
total energy-change (2. order) :-0.7741948E+00 (-0.2301126E-02)
number of electron 674.0000009 magnetization -0.0022195
augmentation part 199.3127627 magnetization -0.0021793
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.942444 electrons x Angstroem
Tr[quadrupol] -14426.694069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025985 eV
added-field ion interaction -86.658807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85483E+00 rms(broyden)= 0.85483E+00
rms(prec ) = 0.10154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
33.9734 3.8802 3.8802 2.8715 1.7704 1.7704 1.7857 1.4350 0.7376 0.7376
0.8179 0.8179 0.7374 0.5737 0.5737 0.4618 0.4618 0.0993 0.0993 0.5484
0.1572 0.1572 0.0014 0.0063 0.0137 0.3553 0.3553 0.1080 0.3867 0.1632
0.1632 0.1557 0.1876 0.1876 0.2794 0.2794 0.2981 0.2981 0.3133 0.3133
0.2945 0.2518 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1266.96750046
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403179.04702725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.05436710
PAW double counting = 61218.88646519 -59597.15830166
entropy T*S EENTRO = 0.04499985
eigenvalues EBANDS = -2221.35128933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.68139770 eV
energy without entropy = -418.72639755 energy(sigma->0) = -418.69639765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17647
total energy-change (2. order) : 0.1339960E+01 (-0.6382689E-02)
number of electron 674.0000009 magnetization -0.0096095
augmentation part 199.3601626 magnetization -0.0093861
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.714335 electrons x Angstroem
Tr[quadrupol] -14424.567529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014928 eV
added-field ion interaction -69.946566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80914E+00 rms(broyden)= 0.80914E+00
rms(prec ) = 0.96227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
33.3754 3.8856 3.8856 2.8941 1.8615 1.8615 1.7843 1.3893 0.9750 0.7278
0.7278 0.7482 0.7482 0.2551 0.2551 0.5736 0.5736 0.4673 0.4673 0.5371
0.0165 0.0015 0.0064 0.1032 0.1032 0.0732 0.3517 0.3517 0.3897 0.1289
0.1565 0.1565 0.1557 0.1861 0.2061 0.2885 0.2885 0.3144 0.3144 0.2891
0.2891 0.2900 0.2540 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.69079853
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403117.23862440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10447894
PAW double counting = 61226.55021565 -59604.84467619
entropy T*S EENTRO = 0.04317831
eigenvalues EBANDS = -2298.56869676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34143796 eV
energy without entropy = -417.38461628 energy(sigma->0) = -417.35583073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15049
total energy-change (2. order) :-0.3700557E+00 (-0.4918932E-03)
number of electron 674.0000009 magnetization -0.0252438
augmentation part 199.3452306 magnetization -0.0244229
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.779475 electrons x Angstroem
Tr[quadrupol] -14424.931880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017775 eV
added-field ion interaction -78.650664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82194E+00 rms(broyden)= 0.82194E+00
rms(prec ) = 0.97759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
28.0972 5.5091 2.3551 2.3551 1.9587 1.7134 1.7134 1.0985 1.0985 0.6552
0.6552 0.7185 0.7185 0.2924 0.2924 0.4479 0.4479 0.0636 0.0636 0.2418
0.2418 0.0018 0.0018 0.4862 0.3754 0.1657 0.1657 0.1542 0.1542 0.3536
0.2546 0.2546 0.3218 0.3076 0.3076 0.2825 0.1964 0.2195 0.2195 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1274.98385331
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403134.55734869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09330752
PAW double counting = 61226.25803571 -59604.55482998
entropy T*S EENTRO = 0.04372110
eigenvalues EBANDS = -2272.90012055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71149363 eV
energy without entropy = -417.75521473 energy(sigma->0) = -417.72606733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17799
total energy-change (2. order) : 0.1474702E+01 (-0.8347506E-02)
number of electron 674.0000009 magnetization -0.0025616
augmentation part 199.9704921 magnetization -0.0261408
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.506401 electrons x Angstroem
Tr[quadrupol] -14422.886936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007502 eV
added-field ion interaction -51.096893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20595E+00 rms(broyden)= 0.19843E+00
rms(prec ) = 0.23701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
22.3872 4.7458 2.6918 2.6918 2.0011 1.6242 1.6242 0.6665 0.6665 1.1195
1.1195 0.6140 0.6140 0.7112 0.7112 0.4849 0.4849 0.0641 0.2710 0.2710
0.0019 0.0019 0.0070 0.4586 0.3538 0.3486 0.3486 0.1810 0.1810 0.1608
0.1654 0.1654 0.2776 0.2776 0.2984 0.2984 0.2976 0.2776 0.2201 0.2201
0.2118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.54789751
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403060.89348232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15457112
PAW double counting = 61236.21591127 -59614.54729404
entropy T*S EENTRO = -0.00623201
eigenvalues EBANDS = -2372.63005130
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23679182 eV
energy without entropy = -416.23055982 energy(sigma->0) = -416.23471449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17914
total energy-change (2. order) :-0.2859461E+01 (-0.2995928E-01)
number of electron 674.0000009 magnetization -0.0059677
augmentation part 199.3009902 magnetization -0.0045684
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.997639 electrons x Angstroem
Tr[quadrupol] -14426.616622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029118 eV
added-field ion interaction -100.663850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86549E+00 rms(broyden)= 0.86432E+00
rms(prec ) = 0.10252E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
18.6437 5.4141 3.8423 2.0198 2.0198 1.6892 1.6892 1.4205 1.4205 1.1954
1.0714 0.6076 0.6076 0.7255 0.5579 0.4398 0.4398 0.2583 0.2583 0.0531
0.0149 0.0018 0.0018 0.4419 0.2947 0.2947 0.1819 0.1819 0.1612 0.1612
0.1589 0.3604 0.3381 0.3381 0.2929 0.2929 0.2033 0.2122 0.2971 0.2685
0.2685 0.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1252.95932501
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403193.68637733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.99555789
PAW double counting = 61219.46907738 -59597.75896785
entropy T*S EENTRO = 0.04459662
eigenvalues EBANDS = -2193.04135276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.09625307 eV
energy without entropy = -419.14084969 energy(sigma->0) = -419.11111861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16593
total energy-change (2. order) : 0.1493608E+00 (-0.4589465E-03)
number of electron 674.0000009 magnetization -0.0112868
augmentation part 199.3052313 magnetization -0.0096528
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.986630 electrons x Angstroem
Tr[quadrupol] -14426.522028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028479 eV
added-field ion interaction -99.552986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86233E+00 rms(broyden)= 0.86228E+00
rms(prec ) = 0.10225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
26.7019 5.4576 3.3956 2.6799 2.6799 1.2832 1.2832 1.3845 1.3845 1.3006
1.3006 0.9564 0.4787 0.4787 0.5314 0.5314 0.3516 0.3516 0.5944 0.0319
0.0319 0.0041 0.0015 0.4432 0.2220 0.2220 0.3853 0.3556 0.3011 0.3011
0.3001 0.3001 0.3062 0.3062 0.1458 0.1458 0.1597 0.2014 0.2014 0.1891
0.2122 0.2267 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1254.07082756
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403190.77972647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04069009
PAW double counting = 61219.36920691 -59597.64489081
entropy T*S EENTRO = 0.04548375
eigenvalues EBANDS = -2196.97037123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.94689225 eV
energy without entropy = -418.99237600 energy(sigma->0) = -418.96205350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17268
total energy-change (2. order) : 0.8819794E+00 (-0.2520608E-02)
number of electron 674.0000009 magnetization -0.0117237
augmentation part 199.3346615 magnetization -0.0098629
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.839610 electrons x Angstroem
Tr[quadrupol] -14425.412374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020624 eV
added-field ion interaction -84.718366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83357E+00 rms(broyden)= 0.83357E+00
rms(prec ) = 0.98955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
26.7783 5.3409 3.3997 3.1099 3.1099 1.5569 1.5569 1.4722 1.4722 1.2587
0.8357 0.8357 0.4894 0.4894 0.3760 0.3760 0.5325 0.5325 0.5905 0.4485
0.2485 0.2485 0.0208 0.0115 0.0018 0.0086 0.3607 0.3607 0.2902 0.2902
0.3122 0.3122 0.3124 0.3106 0.2859 0.2200 0.2200 0.1594 0.1717 0.1717
0.1923 0.1923 0.2494 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1268.91330303
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403151.08369142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08114418
PAW double counting = 61224.77486455 -59603.06741234
entropy T*S EENTRO = 0.04435002
eigenvalues EBANDS = -2250.64935884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.06491287 eV
energy without entropy = -418.10926289 energy(sigma->0) = -418.07969621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15548
total energy-change (2. order) : 0.2132486E+00 (-0.2421887E-03)
number of electron 674.0000009 magnetization -0.0184406
augmentation part 199.3417005 magnetization -0.0165352
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.803280 electrons x Angstroem
Tr[quadrupol] -14425.128630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018877 eV
added-field ion interaction -81.052593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82612E+00 rms(broyden)= 0.82612E+00
rms(prec ) = 0.98136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
18.4447 3.7814 3.7814 3.0910 1.9453 1.9453 1.3551 1.3551 0.7984 0.7984
0.6702 0.6702 0.4623 0.4623 0.6660 0.5877 0.5877 0.2746 0.2746 0.0289
0.0009 0.0102 0.4206 0.4206 0.0944 0.1275 0.1652 0.1901 0.1901 0.2117
0.2117 0.2029 0.3351 0.3203 0.2947 0.2947 0.2802 0.2802 0.2568 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1272.58082232
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403141.07717244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08956709
PAW double counting = 61226.42104655 -59604.71602623
entropy T*S EENTRO = 0.04406358
eigenvalues EBANDS = -2264.11585315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85166431 eV
energy without entropy = -417.89572789 energy(sigma->0) = -417.86635217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16691
total energy-change (2. order) : 0.4547094E+00 (-0.8087730E-03)
number of electron 674.0000009 magnetization -0.0211928
augmentation part 199.3577742 magnetization -0.0190129
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.724128 electrons x Angstroem
Tr[quadrupol] -14424.537304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015340 eV
added-field ion interaction -73.065971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81048E+00 rms(broyden)= 0.81048E+00
rms(prec ) = 0.96336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
17.0764 3.9898 3.9898 3.1410 1.7233 1.7233 1.6532 1.0874 1.0874 0.5487
0.5487 0.8276 0.5759 0.5759 0.6172 0.6172 0.6207 0.5586 0.2734 0.2734
0.0297 0.0009 0.0085 0.0781 0.3944 0.3944 0.1636 0.1636 0.2155 0.2155
0.1935 0.1935 0.1886 0.2861 0.2861 0.3149 0.3149 0.2426 0.2726 0.2726
0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1280.57098112
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403119.65577868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10460625
PAW double counting = 61229.43358528 -59607.73420231
entropy T*S EENTRO = 0.04335250
eigenvalues EBANDS = -2293.08138703
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39695491 eV
energy without entropy = -417.44030741 energy(sigma->0) = -417.41140575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16625
total energy-change (2. order) :-0.5172464E+00 (-0.9706652E-03)
number of electron 674.0000009 magnetization -0.0208235
augmentation part 199.3392042 magnetization -0.0183984
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.813779 electrons x Angstroem
Tr[quadrupol] -14425.211891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019374 eV
added-field ion interaction -82.111936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82845E+00 rms(broyden)= 0.82845E+00
rms(prec ) = 0.98412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
14.3284 5.4749 5.4749 1.9303 1.9303 1.8397 1.8397 1.0418 1.0418 0.5755
0.5755 0.9205 0.5395 0.5395 0.5921 0.5921 0.6234 0.5901 0.0147 0.0058
0.0020 0.2629 0.2629 0.0439 0.4251 0.4251 0.1661 0.1661 0.1888 0.1888
0.1924 0.2219 0.2219 0.3473 0.3284 0.2343 0.2839 0.2839 0.2843 0.2843
0.2868 0.2701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1271.52098220
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403143.97112814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08506413
PAW double counting = 61226.89992259 -59605.19092425
entropy T*S EENTRO = 0.04418464
eigenvalues EBANDS = -2260.22419044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91420132 eV
energy without entropy = -417.95838596 energy(sigma->0) = -417.92892954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9504
total energy-change (2. order) : 0.1384858E-02 (-0.1012445E-04)
number of electron 674.0000009 magnetization -0.0197062
augmentation part 199.3393205 magnetization -0.0173058
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.813598 electrons x Angstroem
Tr[quadrupol] -14425.209905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019365 eV
added-field ion interaction -82.093719 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82850E+00 rms(broyden)= 0.82850E+00
rms(prec ) = 0.98418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
23.3051 6.2422 3.6808 2.1482 1.9297 1.5526 1.5526 1.1405 1.1405 0.9190
0.5386 0.5386 0.6603 0.6603 0.5861 0.5861 0.6123 0.6123 0.0839 0.0839
0.0007 0.0109 0.2801 0.2801 0.0465 0.4175 0.4175 0.1583 0.1583 0.1814
0.1814 0.3374 0.3374 0.2958 0.2958 0.1950 0.2217 0.2217 0.2941 0.2941
0.2615 0.2615 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1271.53920755
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403143.92794581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08552455
PAW double counting = 61226.87924673 -59605.17037940
entropy T*S EENTRO = 0.04418100
eigenvalues EBANDS = -2260.28453904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.91281646 eV
energy without entropy = -417.95699746 energy(sigma->0) = -417.92754346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) : 0.1285697E+00 (-0.6021016E-04)
number of electron 674.0000009 magnetization -0.0200851
augmentation part 199.3437923 magnetization -0.0177871
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.791498 electrons x Angstroem
Tr[quadrupol] -14425.035311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018328 eV
added-field ion interaction -79.863750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82412E+00 rms(broyden)= 0.82412E+00
rms(prec ) = 0.97940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
25.6579 6.1495 3.6697 2.2154 2.0534 1.5342 1.5342 1.0661 1.0661 0.8216
0.8216 0.9362 0.4691 0.4691 0.5968 0.5968 0.6639 0.1074 0.6083 0.0349
0.0349 0.0008 0.4636 0.4636 0.2778 0.2778 0.0505 0.1249 0.3710 0.1670
0.1670 0.1700 0.3016 0.3016 0.3270 0.3270 0.1976 0.2237 0.2237 0.2872
0.2872 0.2716 0.2716 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1273.77021461
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403137.78219087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.08942411
PAW double counting = 61227.52614107 -59605.81740172
entropy T*S EENTRO = 0.04398549
eigenvalues EBANDS = -2268.53630742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78424678 eV
energy without entropy = -417.82823226 energy(sigma->0) = -417.79890861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14939
total energy-change (2. order) : 0.2412945E+00 (-0.2350074E-03)
number of electron 674.0000009 magnetization -0.0297532
augmentation part 199.3521567 magnetization -0.0275730
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.749530 electrons x Angstroem
Tr[quadrupol] -14424.707112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016436 eV
added-field ion interaction -75.629115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81584E+00 rms(broyden)= 0.81584E+00
rms(prec ) = 0.97025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
24.4154 3.4214 3.4214 2.7064 1.7633 1.3122 1.3122 1.1305 1.1305 0.8723
0.5595 0.5595 0.7041 0.7041 0.4688 0.4688 0.0004 0.0223 0.0223 0.4741
0.4015 0.4015 0.1359 0.1359 0.3787 0.1215 0.2305 0.2305 0.3385 0.3200
0.2987 0.2987 0.1775 0.1775 0.2899 0.2108 0.2108 0.2643 0.2427 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.00674140
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403126.29282495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09764681
PAW double counting = 61229.05120862 -59607.34535488
entropy T*S EENTRO = 0.04360350
eigenvalues EBANDS = -2284.02586078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54295232 eV
energy without entropy = -417.58655582 energy(sigma->0) = -417.55748682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17846
total energy-change (2. order) : 0.1309284E+01 (-0.9323657E-02)
number of electron 674.0000009 magnetization -0.0170006
augmentation part 200.1861580 magnetization -0.0132524
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.459589 electrons x Angstroem
Tr[quadrupol] -14422.525258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006179 eV
added-field ion interaction -46.373440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77647E-01 rms(broyden)= 0.21956E-01
rms(prec ) = 0.24039E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
21.8932 3.3487 3.3487 2.6924 1.8652 1.1298 1.1298 1.2147 1.2147 0.7240
0.7240 0.9490 0.7973 0.7973 0.4548 0.4548 0.0003 0.0223 0.0383 0.0865
0.0865 0.4474 0.4474 0.4053 0.4053 0.2094 0.2094 0.1872 0.1872 0.3476
0.3369 0.2008 0.2008 0.1898 0.2002 0.2989 0.2989 0.2915 0.2699 0.2491
0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.27267324
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403048.05588485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16467972
PAW double counting = 61238.53691672 -59616.86390606
entropy T*S EENTRO = -0.00106811
eigenvalues EBANDS = -2390.20896701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23366839 eV
energy without entropy = -416.23260029 energy(sigma->0) = -416.23331236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17111
total energy-change (2. order) :-0.1212169E+00 (-0.1290084E-02)
number of electron 674.0000009 magnetization -0.0108549
augmentation part 200.2038436 magnetization -0.0097561
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.380692 electrons x Angstroem
Tr[quadrupol] -14421.971379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004240 eV
added-field ion interaction -38.412593 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38599E-01 rms(broyden)= 0.35674E-01
rms(prec ) = 0.41025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
20.5601 3.1862 3.1862 2.8794 1.3148 1.3148 1.4448 1.4448 0.6773 0.6773
1.0877 1.0877 0.9748 0.9748 0.5542 0.5542 0.0000 0.0046 0.0415 0.1241
0.1241 0.4468 0.4468 0.4056 0.4056 0.1001 0.2108 0.2108 0.1724 0.1724
0.3575 0.2487 0.2487 0.3387 0.1860 0.1994 0.2257 0.2547 0.2683 0.2951
0.2951 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.23545958
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403026.71417929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11275024
PAW double counting = 61238.63824948 -59616.96736908
entropy T*S EENTRO = -0.00134077
eigenvalues EBANDS = -2419.58034338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35488526 eV
energy without entropy = -416.35354450 energy(sigma->0) = -416.35443834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15021
total energy-change (2. order) :-0.1707177E-01 (-0.1888078E-03)
number of electron 674.0000009 magnetization -0.0072854
augmentation part 200.2109235 magnetization -0.0067082
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.348122 electrons x Angstroem
Tr[quadrupol] -14421.757693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003545 eV
added-field ion interaction -35.126258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39474E-01 rms(broyden)= 0.39363E-01
rms(prec ) = 0.46417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
20.7144 3.2562 3.2562 2.8469 1.8229 1.8229 1.3855 1.3855 1.2015 1.2015
1.1973 0.6275 0.6275 0.6205 0.6205 0.6317 0.5026 0.0029 0.0029 0.0092
0.3433 0.3433 0.4627 0.4056 0.4056 0.2218 0.2218 0.1036 0.2044 0.2044
0.1490 0.3338 0.3338 0.1998 0.1998 0.1777 0.1877 0.3019 0.3019 0.2895
0.2716 0.2474 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.52248952
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403018.14866096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.11948025
PAW double counting = 61238.78877891 -59617.12610576
entropy T*S EENTRO = -0.00117369
eigenvalues EBANDS = -2431.44865325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37195703 eV
energy without entropy = -416.37078334 energy(sigma->0) = -416.37156580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16666
total energy-change (2. order) : 0.1986610E-01 (-0.1039194E-02)
number of electron 674.0000009 magnetization -0.0026648
augmentation part 200.1880979 magnetization -0.0023995
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.443711 electrons x Angstroem
Tr[quadrupol] -14422.475722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005760 eV
added-field ion interaction -44.771335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20025E-01 rms(broyden)= 0.20009E-01
rms(prec ) = 0.23346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
13.5482 3.9565 3.7629 3.7629 2.0367 2.0367 1.3374 1.3374 1.4105 1.4105
0.9219 0.9219 0.5877 0.5877 0.6374 0.6374 0.4333 0.4333 0.4869 0.4869
0.0075 0.0014 0.0097 0.4152 0.4152 0.1817 0.1817 0.1141 0.3565 0.2054
0.2054 0.1602 0.1602 0.1802 0.2001 0.2302 0.2302 0.3265 0.3130 0.2993
0.2993 0.2720 0.2567 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.87519795
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403044.10258431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09772714
PAW double counting = 61235.90142700 -59614.23558413
entropy T*S EENTRO = -0.00140210
eigenvalues EBANDS = -2395.80876043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35209093 eV
energy without entropy = -416.35068883 energy(sigma->0) = -416.35162356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14121
total energy-change (2. order) :-0.8098792E-02 (-0.2172488E-03)
number of electron 674.0000009 magnetization -0.0018885
augmentation part 200.1997155 magnetization -0.0023243
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.397070 electrons x Angstroem
Tr[quadrupol] -14422.124482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004613 eV
added-field ion interaction -40.065167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29352E-01 rms(broyden)= 0.29350E-01
rms(prec ) = 0.34647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
12.7853 5.7809 2.9883 2.9883 2.3350 1.7077 1.7077 1.3630 1.3630 1.1657
0.7887 0.4660 0.4660 0.5217 0.5217 0.5436 0.5436 0.0002 0.0132 0.0132
0.2531 0.2531 0.3815 0.3815 0.0927 0.1843 0.1843 0.3317 0.3317 0.1613
0.1846 0.1901 0.2146 0.2146 0.3142 0.3026 0.3026 0.2478 0.2638 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.58251279
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403031.38905560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10996223
PAW double counting = 61237.09606255 -59615.43653081
entropy T*S EENTRO = -0.00125450
eigenvalues EBANDS = -2413.24377433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36018972 eV
energy without entropy = -416.35893522 energy(sigma->0) = -416.35977155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13105
total energy-change (2. order) : 0.5465937E-02 (-0.1109475E-03)
number of electron 674.0000009 magnetization -0.0020403
augmentation part 200.1922571 magnetization -0.0024436
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.430516 electrons x Angstroem
Tr[quadrupol] -14422.381778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005422 eV
added-field ion interaction -43.439931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22678E-01 rms(broyden)= 0.22677E-01
rms(prec ) = 0.26753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
10.4422 8.5980 2.9884 2.9884 2.3743 2.1569 2.1569 1.2284 1.2284 1.1304
0.8938 0.4912 0.4912 0.5619 0.5619 0.5731 0.5731 0.0004 0.0165 0.0165
0.3834 0.3834 0.2515 0.2515 0.0921 0.2071 0.2071 0.3319 0.3319 0.3404
0.1612 0.1853 0.1853 0.2199 0.2199 0.2124 0.3041 0.3041 0.2655 0.2655
0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.20693938
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403040.40819816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10156574
PAW double counting = 61235.65034384 -59613.98785073
entropy T*S EENTRO = -0.00134484
eigenvalues EBANDS = -2400.83806697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35472378 eV
energy without entropy = -416.35337895 energy(sigma->0) = -416.35427550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8173
total energy-change (2. order) :-0.1864605E-02 (-0.9289438E-05)
number of electron 674.0000009 magnetization -0.0024950
augmentation part 200.1946938 magnetization -0.0028070
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.421160 electrons x Angstroem
Tr[quadrupol] -14422.312484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005189 eV
added-field ion interaction -42.495873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24659E-01 rms(broyden)= 0.24659E-01
rms(prec ) = 0.29170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
11.8803 11.6346 3.2661 3.2661 2.7225 1.6704 1.6704 1.2962 1.2962 1.2001
0.8917 0.4732 0.4732 0.6644 0.5823 0.5823 0.5729 0.4437 0.4437 0.0003
0.0196 0.0196 0.2669 0.2669 0.0899 0.3317 0.3317 0.3331 0.3331 0.2032
0.2032 0.1607 0.1832 0.1832 0.2458 0.2458 0.2127 0.2963 0.2937 0.2701
0.2589 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.15123067
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403037.82343345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10454241
PAW double counting = 61235.88732943 -59614.22783495
entropy T*S EENTRO = -0.00130843
eigenvalues EBANDS = -2404.36900203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35658839 eV
energy without entropy = -416.35527996 energy(sigma->0) = -416.35615224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9468
total energy-change (2. order) :-0.2186470E-02 (-0.1624632E-04)
number of electron 674.0000009 magnetization -0.0021259
augmentation part 200.1975130 magnetization -0.0023103
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.410154 electrons x Angstroem
Tr[quadrupol] -14422.228429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004922 eV
added-field ion interaction -41.385376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27089E-01 rms(broyden)= 0.27089E-01
rms(prec ) = 0.32049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
16.3112 10.7291 4.0412 2.6671 2.6671 2.0558 1.3629 1.3629 1.1710 1.1710
0.8806 0.4746 0.4746 0.6690 0.6690 0.5490 0.5490 0.6505 0.5151 0.2804
0.2804 0.0002 0.0082 0.0319 0.0867 0.3530 0.3530 0.3340 0.3340 0.2412
0.2412 0.1984 0.1984 0.1610 0.1816 0.1816 0.2101 0.3114 0.2966 0.2836
0.2624 0.2624 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.26199532
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403034.74865584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10765417
PAW double counting = 61236.17248211 -59614.51522626
entropy T*S EENTRO = -0.00127625
eigenvalues EBANDS = -2408.55763608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35877486 eV
energy without entropy = -416.35749861 energy(sigma->0) = -416.35834944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6259
total energy-change (2. order) : 0.1667098E-03 (-0.6087608E-06)
number of electron 674.0000009 magnetization -0.0019999
augmentation part 200.1972052 magnetization -0.0021299
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.412694 electrons x Angstroem
Tr[quadrupol] -14422.249726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004983 eV
added-field ion interaction -41.641683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26737E-01 rms(broyden)= 0.26737E-01
rms(prec ) = 0.31668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
18.9727 9.4167 3.9145 3.0643 2.6228 2.0266 1.3274 1.3274 1.1405 1.1405
0.5036 0.5036 0.8911 0.5773 0.5773 0.7082 0.6745 0.6745 0.4983 0.0002
0.0122 0.0170 0.2974 0.2974 0.0952 0.3449 0.3449 0.1886 0.1886 0.2296
0.2296 0.1639 0.3421 0.1803 0.1875 0.2088 0.3199 0.3199 0.2923 0.2923
0.2711 0.2711 0.2573 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.00562696
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403035.36198388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10696269
PAW double counting = 61235.95419830 -59614.29718657
entropy T*S EENTRO = -0.00127946
eigenvalues EBANDS = -2407.68683414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35860815 eV
energy without entropy = -416.35732869 energy(sigma->0) = -416.35818166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9651
total energy-change (2. order) : 0.2191122E-02 (-0.2086140E-04)
number of electron 674.0000009 magnetization -0.0008254
augmentation part 200.1940845 magnetization -0.0008068
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.426452 electrons x Angstroem
Tr[quadrupol] -14423.002071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005320 eV
added-field ion interaction -30.306126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23903E-01 rms(broyden)= 0.23903E-01
rms(prec ) = 0.28370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
16.5930 6.6269 4.2190 3.4040 2.8397 2.5793 1.3169 1.3169 1.0137 0.8119
0.8119 0.7866 0.3182 0.3182 0.6057 0.6057 0.0005 0.0254 0.0254 0.1703
0.1703 0.4277 0.4277 0.2712 0.2712 0.3666 0.3471 0.3471 0.1402 0.1402
0.1836 0.1836 0.1666 0.3263 0.2052 0.2160 0.2949 0.2481 0.2599 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.34084578
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403039.09251801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10364997
PAW double counting = 61235.43287292 -59613.77521146
entropy T*S EENTRO = -0.00131194
eigenvalues EBANDS = -2415.28663226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35641702 eV
energy without entropy = -416.35510509 energy(sigma->0) = -416.35597971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11074
total energy-change (2. order) : 0.2380982E-02 (-0.3500225E-04)
number of electron 674.0000009 magnetization -0.0006248
augmentation part 200.1899021 magnetization -0.0005921
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.443803 electrons x Angstroem
Tr[quadrupol] -14423.353522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005762 eV
added-field ion interaction -27.566716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20145E-01 rms(broyden)= 0.20144E-01
rms(prec ) = 0.23857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
31.9076 4.9881 4.0326 3.5275 2.8120 2.5861 1.1167 1.1167 1.0252 0.9310
0.9310 0.7916 0.3968 0.3968 0.6089 0.6089 0.4668 0.4668 0.2187 0.2187
0.0001 0.0149 0.0607 0.0607 0.2854 0.2854 0.3688 0.3657 0.3509 0.3305
0.1525 0.2933 0.2933 0.1661 0.1962 0.1962 0.2157 0.2157 0.2526 0.2246
0.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.07981471
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403043.61348491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09968013
PAW double counting = 61234.78424924 -59613.12578835
entropy T*S EENTRO = -0.00135212
eigenvalues EBANDS = -2413.49904271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35403604 eV
energy without entropy = -416.35268392 energy(sigma->0) = -416.35358534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6625
total energy-change (2. order) :-0.5324660E-03 (-0.1348604E-05)
number of electron 674.0000009 magnetization -0.0000074
augmentation part 200.1908343 magnetization 0.0000608
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.440595 electrons x Angstroem
Tr[quadrupol] -14423.321634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005679 eV
added-field ion interaction -27.367470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20925E-01 rms(broyden)= 0.20925E-01
rms(prec ) = 0.24800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
44.0028 4.5640 4.0437 3.3327 2.9232 2.5740 1.0914 1.0914 1.0268 0.8260
0.8260 0.5200 0.5200 0.7647 0.7647 0.6801 0.4192 0.4192 0.0001 0.0203
0.2607 0.2607 0.0556 0.0921 0.1276 0.3874 0.2492 0.2492 0.3486 0.3486
0.3499 0.3240 0.3240 0.1641 0.2017 0.2017 0.2058 0.2058 0.2316 0.2515
0.2897 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.27914289
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403042.67180679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10074193
PAW double counting = 61234.83230355 -59613.17446297
entropy T*S EENTRO = -0.00133874
eigenvalues EBANDS = -2414.64103634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35456851 eV
energy without entropy = -416.35322976 energy(sigma->0) = -416.35412226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4247
total energy-change (2. order) : 0.1165018E-03 (-0.1358352E-06)
number of electron 674.0000009 magnetization 0.0005000
augmentation part 200.1906440 magnetization 0.0005706
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.441789 electrons x Angstroem
Tr[quadrupol] -14423.331921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005710 eV
added-field ion interaction -27.441618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20740E-01 rms(broyden)= 0.20740E-01
rms(prec ) = 0.24597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1836
60.8266 4.6202 4.0976 3.4196 2.9794 2.5923 1.3870 1.3870 0.5715 0.5715
0.9877 0.5484 0.5484 0.7668 0.7668 0.6500 0.6500 0.6726 0.0002 0.0147
0.0581 0.0581 0.4654 0.3156 0.3156 0.2025 0.2025 0.3685 0.3685 0.3396
0.3260 0.3260 0.1567 0.1680 0.1972 0.1972 0.2063 0.2063 0.2371 0.2539
0.3019 0.2903 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.20496480
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403042.91413362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.10062155
PAW double counting = 61234.69697941 -59613.03907932
entropy T*S EENTRO = -0.00133894
eigenvalues EBANDS = -2414.32435383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35445201 eV
energy without entropy = -416.35311306 energy(sigma->0) = -416.35400569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7500
total energy-change (2. order) : 0.8874226E-03 (-0.4948532E-05)
number of electron 674.0000009 magnetization 0.0009257
augmentation part 200.1889636 magnetization 0.0009954
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.448504 electrons x Angstroem
Tr[quadrupol] -14423.261022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005885 eV
added-field ion interaction -30.535078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19207E-01 rms(broyden)= 0.19207E-01
rms(prec ) = 0.22799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1447
60.5507 4.3442 4.1726 3.4102 2.9939 2.6027 1.4425 1.4425 1.1709 0.6737
0.6737 0.8292 0.8292 0.8526 0.4493 0.4493 0.5969 0.5969 0.6097 0.0006
0.0065 0.0664 0.0664 0.2177 0.2177 0.3751 0.3751 0.3768 0.2890 0.2890
0.3416 0.3332 0.1574 0.1608 0.2202 0.2202 0.1888 0.1888 0.2144 0.3023
0.2463 0.2789 0.2704 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.11132988
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403044.67129626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09910330
PAW double counting = 61234.41681943 -59612.75835600
entropy T*S EENTRO = -0.00135368
eigenvalues EBANDS = -2409.47169920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35356458 eV
energy without entropy = -416.35221091 energy(sigma->0) = -416.35311336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6065
total energy-change (2. order) : 0.2861754E-03 (-0.1030280E-05)
number of electron 674.0000009 magnetization 0.0009257
augmentation part 200.1889636 magnetization 0.0009954
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.450728 electrons x Angstroem
Tr[quadrupol] -14423.282044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005943 eV
added-field ion interaction -30.686509 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.95984014
Ewald energy TEWEN = 353036.97125464
-Hartree energ DENC = -403045.26383658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09863678
PAW double counting = 61234.30898372 -59612.65038206
entropy T*S EENTRO = -0.00135438
eigenvalues EBANDS = -2408.72705399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35327841 eV
energy without entropy = -416.35192403 energy(sigma->0) = -416.35282695
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.6646 2 -73.6549 3 -73.6593 4 -73.6630 5 -73.6664
6 -73.6651 7 -73.6645 8 -73.6695 9 -73.6699 10 -73.6541
11 -73.6635 12 -73.6517 13 -73.6662 14 -73.6566 15 -73.6701
16 -73.6609 17 -74.1760 18 -74.1889 19 -74.1770 20 -74.1772
21 -74.1717 22 -74.1892 23 -74.1777 24 -74.1985 25 -74.1825
26 -74.1759 27 -74.1788 28 -74.1752 29 -74.1851 30 -74.1816
31 -74.1805 32 -74.1918 33 -74.2151 34 -74.1760 35 -74.2042
36 -74.1844 37 -74.1693 38 -74.1675 39 -74.1748 40 -74.1764
41 -74.1837 42 -74.1771 43 -74.1820 44 -74.1802 45 -74.1668
46 -74.1784 47 -74.1984 48 -74.1676 49 -73.7229 50 -73.6329
51 -73.6901 52 -73.6517 53 -73.7032 54 -73.6432 55 -73.6776
56 -73.6665 57 -73.6572 58 -73.6635 59 -73.6588 60 -73.6611
61 -73.6790 62 -73.6925 63 -73.6549 64 -73.6663 65 -40.0969
66 -39.4435 67 -39.2589 68 -39.7359 69 -76.0585 70 -76.0160
71 -77.0781 72 -77.2042 73 -95.1989
E-fermi : -0.0124 XC(G=0): -5.1358 alpha+bet : -5.4293
Fermi energy: -0.0123790256
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1720 1.00000
2 -21.2390 1.00000
3 -20.6174 1.00000
4 -20.4215 1.00000
5 -11.3434 1.00000
6 -9.6154 1.00000
7 -9.2326 1.00000
8 -8.3109 1.00000
9 -8.2442 1.00000
10 -7.7763 1.00000
11 -7.7744 1.00000
12 -7.7735 1.00000
13 -7.7697 1.00000
14 -7.7675 1.00000
15 -7.7651 1.00000
16 -7.3058 1.00000
17 -7.1308 1.00000
18 -7.0874 1.00000
19 -6.9449 1.00000
20 -6.8438 1.00000
21 -6.8421 1.00000
22 -6.8398 1.00000
23 -6.7224 1.00000
24 -6.7005 1.00000
25 -6.6990 1.00000
26 -6.6955 1.00000
27 -6.6915 1.00000
28 -6.6847 1.00000
29 -6.6789 1.00000
30 -6.6758 1.00000
31 -6.6757 1.00000
32 -6.6552 1.00000
33 -6.2399 1.00000
34 -6.2378 1.00000
35 -6.2361 1.00000
36 -5.9452 1.00000
37 -5.9446 1.00000
38 -5.9401 1.00000
39 -5.9375 1.00000
40 -5.9337 1.00000
41 -5.9306 1.00000
42 -5.9283 1.00000
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49 -5.9150 1.00000
50 -5.9142 1.00000
51 -5.8370 1.00000
52 -5.8312 1.00000
53 -5.8281 1.00000
54 -5.7733 1.00000
55 -5.7698 1.00000
56 -5.7678 1.00000
57 -5.7667 1.00000
58 -5.7652 1.00000
59 -5.7617 1.00000
60 -5.5907 1.00000
61 -5.5875 1.00000
62 -5.5746 1.00000
63 -5.5725 1.00000
64 -5.5705 1.00000
65 -5.5658 1.00000
66 -5.4539 1.00000
67 -5.4506 1.00000
68 -5.4457 1.00000
69 -5.4441 1.00000
70 -5.4437 1.00000
71 -5.4402 1.00000
72 -5.2129 1.00000
73 -5.1081 1.00000
74 -5.1009 1.00000
75 -5.0986 1.00000
76 -5.0969 1.00000
77 -5.0953 1.00000
78 -5.0878 1.00000
79 -5.0154 1.00000
80 -5.0029 1.00000
81 -4.9814 1.00000
82 -4.9526 1.00000
83 -4.9448 1.00000
84 -4.9405 1.00000
85 -4.9319 1.00000
86 -4.9295 1.00000
87 -4.9200 1.00000
88 -4.8992 1.00000
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90 -4.8946 1.00000
91 -4.8913 1.00000
92 -4.8907 1.00000
93 -4.8879 1.00000
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95 -4.5100 1.00000
96 -4.4975 1.00000
97 -4.4849 1.00000
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100 -4.4694 1.00000
101 -4.4409 1.00000
102 -4.4331 1.00000
103 -4.4324 1.00000
104 -4.4277 1.00000
105 -4.4250 1.00000
106 -4.4236 1.00000
107 -4.4219 1.00000
108 -4.4199 1.00000
109 -4.4186 1.00000
110 -4.4163 1.00000
111 -4.4104 1.00000
112 -4.3932 1.00000
113 -4.3273 1.00000
114 -4.3003 1.00000
115 -4.2915 1.00000
116 -4.2905 1.00000
117 -4.2888 1.00000
118 -4.2860 1.00000
119 -4.2811 1.00000
120 -4.0621 1.00000
121 -4.0330 1.00000
122 -4.0071 1.00000
123 -4.0051 1.00000
124 -3.9990 1.00000
125 -3.9921 1.00000
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127 -3.9830 1.00000
128 -3.9815 1.00000
129 -3.9163 1.00000
130 -3.9135 1.00000
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134 -3.8527 1.00000
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138 -3.8290 1.00000
139 -3.8066 1.00000
140 -3.7144 1.00000
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160 -3.3648 1.00000
161 -3.2592 1.00000
162 -3.2111 1.00000
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166 -3.2002 1.00000
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175 -3.0495 1.00000
176 -3.0451 1.00000
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184 -3.0051 1.00000
185 -3.0037 1.00000
186 -3.0008 1.00000
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205 -2.7992 1.00000
206 -2.7965 1.00000
207 -2.7930 1.00000
208 -2.7406 1.00000
209 -2.7210 1.00000
210 -2.7165 1.00000
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215 -2.6795 1.00000
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217 -2.4039 1.00000
218 -2.3256 1.00000
219 -2.3126 1.00000
220 -2.3086 1.00000
221 -2.3010 1.00000
222 -2.2969 1.00000
223 -2.2941 1.00000
224 -2.2909 1.00000
225 -2.2457 1.00000
226 -2.2396 1.00000
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229 -2.2302 1.00000
230 -2.2233 1.00000
231 -2.1814 1.00000
232 -2.1778 1.00000
233 -2.1715 1.00000
234 -2.1202 1.00000
235 -2.1080 1.00000
236 -2.0746 1.00000
237 -2.0370 1.00000
238 -2.0333 1.00000
239 -2.0321 1.00000
240 -2.0258 1.00000
241 -2.0233 1.00000
242 -2.0181 1.00000
243 -1.9510 1.00000
244 -1.9439 1.00000
245 -1.9414 1.00000
246 -1.9358 1.00000
247 -1.8620 1.00000
248 -1.8052 1.00000
249 -1.6640 1.00000
250 -1.6541 1.00000
251 -1.6432 1.00000
252 -1.6400 1.00000
253 -1.6388 1.00000
254 -1.6327 1.00000
255 -1.5975 1.00000
256 -1.5856 1.00000
257 -1.5673 1.00000
258 -1.5631 1.00000
259 -1.5585 1.00000
260 -1.5550 1.00000
261 -1.5537 1.00000
262 -1.5490 1.00000
263 -1.5283 1.00000
264 -1.5258 1.00000
265 -1.5232 1.00000
266 -1.5207 1.00000
267 -1.5146 1.00000
268 -1.5076 1.00000
269 -1.3580 1.00000
270 -1.3512 1.00000
271 -1.3470 1.00000
272 -1.3409 1.00000
273 -1.3380 1.00000
274 -1.3353 1.00000
275 -1.3036 1.00000
276 -1.2837 1.00000
277 -1.2797 1.00000
278 -1.2790 1.00000
279 -1.2618 1.00000
280 -1.2397 1.00000
281 -1.2318 1.00000
282 -1.2290 1.00000
283 -1.2249 1.00000
284 -1.2225 1.00000
285 -1.2003 1.00000
286 -1.1920 1.00000
287 -1.1172 1.00000
288 -1.0896 1.00000
289 -1.0774 1.00000
290 -1.0711 1.00000
291 -1.0695 1.00000
292 -1.0597 1.00000
293 -1.0576 1.00000
294 -1.0480 1.00000
295 -0.9565 1.00000
296 -0.9550 1.00000
297 -0.9523 1.00000
298 -0.7805 1.00000
299 -0.7720 1.00000
300 -0.7348 1.00000
301 -0.5539 1.00000
302 -0.5512 1.00000
303 -0.5469 1.00000
304 -0.5447 1.00000
305 -0.5413 1.00000
306 -0.5406 1.00000
307 -0.4814 1.00000
308 -0.4778 1.00000
309 -0.3976 1.00000
310 -0.3594 1.00000
311 -0.3479 1.00000
312 -0.3437 1.00000
313 -0.3415 1.00000
314 -0.3094 1.00000
315 -0.3007 1.00000
316 -0.2315 1.00000
317 -0.2060 1.00000
318 -0.2000 1.00000
319 -0.1442 1.00062
320 -0.1433 1.00067
321 -0.1415 1.00080
322 -0.0361 0.85575
323 -0.0281 0.75233
324 0.0181 0.07614
325 0.0182 0.07457
326 0.0217 0.04698
327 0.0262 0.01781
328 0.0268 0.01414
329 0.0288 0.00401
330 0.0335 -0.01429
331 0.0354 -0.01989
332 0.0362 -0.02189
333 0.0439 -0.03373
334 0.0451 -0.03452
335 0.0519 -0.03493
336 0.0885 -0.00757
337 0.0888 -0.00740
338 0.0910 -0.00638
339 0.1584 -0.00001
340 0.2316 -0.00000
341 0.2487 -0.00000
342 0.2510 -0.00000
343 0.2606 -0.00000
344 0.2662 -0.00000
345 0.2680 -0.00000
346 0.2700 -0.00000
347 0.2855 -0.00000
348 0.2863 -0.00000
349 0.2907 -0.00000
350 0.2914 -0.00000
351 0.2940 -0.00000
352 0.2966 -0.00000
353 0.3329 -0.00000
354 0.3728 -0.00000
355 0.5745 -0.00000
356 0.5754 -0.00000
357 0.5757 -0.00000
358 0.6012 -0.00000
359 0.6016 -0.00000
360 0.6024 -0.00000
361 0.6779 -0.00000
362 0.9319 -0.00000
363 0.9457 -0.00000
364 0.9694 -0.00000
365 2.0546 0.00000
366 2.0560 0.00000
367 2.0565 0.00000
368 2.0583 0.00000
369 2.0587 0.00000
370 2.0604 0.00000
371 2.3130 0.00000
372 2.3441 0.00000
373 2.3591 0.00000
374 2.3619 0.00000
375 2.3763 0.00000
376 2.3795 0.00000
377 2.4044 0.00000
378 2.4248 0.00000
379 2.5039 0.00000
380 2.5832 0.00000
381 2.5936 0.00000
382 2.5955 0.00000
383 2.5961 0.00000
384 2.6169 0.00000
385 2.6412 0.00000
386 2.7216 0.00000
387 2.7305 0.00000
388 2.7340 0.00000
389 3.0653 0.00000
390 3.0715 0.00000
391 3.0794 0.00000
392 3.4184 0.00000
393 3.6653 0.00000
394 3.6942 0.00000
395 3.7071 0.00000
396 3.7147 0.00000
397 3.7371 0.00000
398 3.7715 0.00000
399 4.5280 0.00000
400 4.6113 0.00000
401 4.6382 0.00000
402 4.6627 0.00000
403 4.7003 0.00000
404 4.7019 0.00000
405 4.7908 0.00000
406 5.1986 0.00000
407 5.4047 0.00000
408 5.4529 0.00000
409 5.5221 0.00000
410 5.5597 0.00000
411 5.5649 0.00000
412 5.5757 0.00000
413 5.6015 0.00000
414 5.6348 0.00000
415 5.7214 0.00000
416 5.8875 0.00000
417 5.9520 0.00000
418 6.0116 0.00000
419 6.0243 0.00000
420 6.0555 0.00000
421 6.0979 0.00000
422 6.1360 0.00000
423 6.1446 0.00000
424 6.2697 0.00000
425 6.3573 0.00000
426 6.3969 0.00000
427 6.5405 0.00000
428 6.5772 0.00000
429 6.5856 0.00000
430 6.5966 0.00000
431 6.6036 0.00000
432 6.7083 0.00000
433 6.7216 0.00000
434 6.7482 0.00000
435 6.7671 0.00000
436 6.8353 0.00000
437 6.9280 0.00000
438 7.1032 0.00000
439 7.1229 0.00000
440 7.1339 0.00000
441 7.2011 0.00000
442 7.2260 0.00000
443 7.2534 0.00000
444 7.2864 0.00000
445 7.3415 0.00000
446 7.3528 0.00000
447 7.3862 0.00000
448 7.4298 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1719 1.00000
2 -21.2390 1.00000
3 -20.6172 1.00000
4 -20.4214 1.00000
5 -11.3434 1.00000
6 -9.3771 1.00000
7 -9.2279 1.00000
8 -8.6868 1.00000
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11 -8.0747 1.00000
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13 -7.3800 1.00000
14 -7.2908 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.70067
E6 (eV) : -19.9341
E8 (eV) : -17.7666
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 388647.60092387878.31090************ -530.92371 -172.48262 58.72889
Hartree399046.65559398434.88342************ -329.24967 -138.12549 73.32509
E(xc) -2990.21541 -2990.81937 -3009.36580 -0.85839 -0.15634 -0.06274
Local ************************805657.71962 838.77561 309.09595 -136.63200
n-local 306.16789 306.27170 242.17765 0.29974 -0.12500 -0.13213
augment 3335.88754 3335.63588 3452.58769 0.78314 -0.26100 0.04076
Kinetic 9848.04421 9840.53047 10191.00534 22.14142 -1.31405 5.98248
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67367 -39.61497 -26.67881 0.02534 0.01947 -0.01628
-------------------------------------------------------------------------------------
Total -70.52286 -66.82334 5.53851 0.99349 -3.34908 1.23408
in kB -36.53486 -34.61830 2.86926 0.51468 -1.73502 0.63933
external pressure = -22.76 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.100E+02 0.586E+01 -.770E+03 0.100E+02 -.598E+01 0.769E+03 -.266E-01 0.120E+00 0.451E+00 -.131E-01 0.424E-02 0.283E+00
-.656E+01 -.155E+02 -.755E+03 0.655E+01 0.157E+02 0.755E+03 0.178E-01 -.120E+00 0.504E+00 -.585E-02 -.140E-01 0.280E+00
-.163E+01 -.126E+01 -.789E+03 0.163E+01 0.126E+01 0.789E+03 0.109E-01 0.131E-03 0.357E+00 -.500E-02 0.306E-03 0.271E+00
0.393E+01 -.186E+02 -.769E+03 -.394E+01 0.186E+02 0.769E+03 0.126E-01 0.269E-01 0.301E+00 0.331E-02 -.103E-01 0.278E+00
-.318E+01 0.663E+01 -.785E+03 0.320E+01 -.663E+01 0.785E+03 -.174E-01 0.699E-02 0.377E+00 -.415E-02 0.101E-01 0.279E+00
0.161E+02 0.582E+02 -.241E+04 -.165E+02 -.590E+02 0.241E+04 0.349E+00 0.738E+00 0.224E+01 0.299E-01 0.104E-01 0.568E+00
0.251E+02 0.600E+02 -.261E+04 -.251E+02 -.603E+02 0.261E+04 0.266E-01 0.243E+00 0.917E+00 0.352E-01 0.447E-01 0.482E+00
0.673E+02 0.547E+02 -.251E+04 -.679E+02 -.555E+02 0.251E+04 0.563E+00 0.785E+00 0.228E+01 0.481E-01 0.101E-01 0.478E+00
-.125E+02 0.674E+02 -.258E+04 0.125E+02 -.676E+02 0.258E+04 -.335E-01 0.107E+00 0.820E+00 -.689E-02 0.639E-01 0.518E+00
0.213E+02 -.813E+02 -.246E+04 -.211E+02 0.821E+02 0.246E+04 -.298E+00 -.797E+00 0.192E+01 0.355E-01 -.421E-01 0.491E+00
0.102E+02 -.233E+02 -.263E+04 -.103E+02 0.233E+02 0.263E+04 0.635E-01 -.484E-01 0.830E+00 0.319E-02 0.643E-02 0.450E+00
0.499E+02 -.298E+02 -.257E+04 -.503E+02 0.300E+02 0.257E+04 0.356E+00 -.233E+00 0.115E+01 0.167E-01 -.136E-01 0.442E+00
0.794E+01 0.752E+01 -.264E+04 -.796E+01 -.752E+01 0.264E+04 0.180E-01 -.779E-02 0.921E+00 0.404E-02 0.201E-01 0.447E+00
0.124E+02 0.195E+02 -.264E+04 -.125E+02 -.196E+02 0.264E+04 0.499E-01 0.121E+00 0.919E+00 0.719E-02 0.115E-01 0.441E+00
0.485E+00 0.118E+02 -.262E+04 -.534E+00 -.118E+02 0.262E+04 0.735E-01 0.212E-01 0.953E+00 -.236E-01 0.264E-02 0.457E+00
-.257E+02 0.202E+02 -.263E+04 0.257E+02 -.203E+02 0.263E+04 0.130E-01 0.644E-01 0.884E+00 -.358E-01 0.275E-01 0.468E+00
-.793E+02 0.225E+02 -.251E+04 0.798E+02 -.227E+02 0.251E+04 -.393E+00 0.192E+00 0.865E+00 -.560E-01 0.118E-02 0.546E+00
-.114E+02 -.200E+02 -.264E+04 0.114E+02 0.200E+02 0.264E+04 -.477E-01 -.585E-01 0.890E+00 -.543E-02 -.169E-01 0.447E+00
-.427E+02 -.857E+02 -.247E+04 0.430E+02 0.862E+02 0.247E+04 -.343E+00 -.302E+00 0.173E+00 -.183E-01 -.594E-01 0.512E+00
-.651E+01 -.480E+02 -.262E+04 0.656E+01 0.481E+02 0.262E+04 -.376E-01 -.109E+00 0.864E+00 -.172E-02 -.312E-01 0.450E+00
-.335E+02 -.298E+02 -.262E+04 0.336E+02 0.299E+02 0.261E+04 -.309E-01 -.390E-01 0.896E+00 -.352E-01 -.300E-01 0.465E+00
-.500E+02 0.761E+02 -.277E+03 0.557E+02 -.848E+02 0.277E+03 -.453E+01 0.781E+01 -.474E+00 -.312E-02 -.290E-02 0.124E+00
-.445E+02 -.658E+02 -.268E+03 0.477E+02 0.705E+02 0.263E+03 -.307E+01 -.505E+01 0.414E+01 -.603E-02 -.199E-01 0.829E-01
-.383E+02 0.271E+02 -.309E+03 0.450E+02 -.297E+02 0.311E+03 -.706E+01 0.288E+01 -.195E+01 0.349E-01 -.979E-02 0.868E-01
0.165E+02 -.933E+02 -.323E+03 -.165E+02 0.101E+03 0.324E+03 -.703E-01 -.776E+01 -.177E+01 0.207E-01 -.153E-01 0.551E-01
-.167E+02 -.717E+02 -.173E+04 -.166E+02 0.823E+02 0.175E+04 0.315E+02 -.854E+01 -.223E+02 0.843E-02 -.125E+00 0.669E+00
0.169E+03 0.278E+01 -.182E+04 -.203E+03 -.269E+02 0.181E+04 0.344E+02 0.244E+02 0.143E+02 0.149E+00 -.483E-01 0.376E+00
-.250E+03 0.169E+03 -.158E+04 0.281E+03 -.186E+03 0.156E+04 -.330E+02 0.172E+02 0.217E+02 -.399E+00 0.223E+00 0.462E+00
0.210E+03 -.112E+03 -.160E+04 -.248E+03 0.134E+03 0.159E+04 0.389E+02 -.231E+02 0.961E+01 0.468E+00 -.274E+00 0.255E+00
-.534E+02 0.534E+02 -.170E+04 0.547E+02 -.540E+02 0.171E+04 -.605E+00 0.260E+00 -.122E+02 -.231E-01 0.106E-01 -.248E-01
-----------------------------------------------------------------------------------------------
-.569E+02 -.849E+01 -.253E+02 -.398E-12 -.284E-12 -.175E-10 0.567E+02 0.875E+01 0.118E+02 0.247E+00 -.255E+00 0.135E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00265 6.36666 0.01923 0.003252 -0.002336 -0.007185
9.61908 8.76667 0.01473 0.000954 -0.002395 0.002066
8.23316 6.36709 0.01814 -0.001659 -0.001997 -0.019427
6.84499 8.76752 0.02383 -0.000792 -0.002352 -0.011040
12.38788 3.96479 0.02050 0.005817 -0.002598 -0.008099
11.00461 1.56259 0.02950 0.001269 -0.002917 -0.002890
9.61877 3.96457 0.02142 -0.000005 -0.003429 -0.015397
2.69017 1.56584 0.02245 -0.000166 0.002532 0.004217
15.16017 8.76666 0.02811 0.003553 -0.002424 -0.006186
13.77215 6.36770 0.01574 0.002709 -0.001718 -0.005166
12.38784 8.76568 0.02131 0.003019 -0.003193 0.002219
5.45899 6.36692 0.01442 0.001299 -0.002589 -0.009997
8.23140 1.56199 0.02573 0.001109 -0.001144 -0.004289
6.84728 3.96343 0.01845 -0.001948 -0.000116 -0.014035
5.46036 1.56351 0.02681 0.001151 -0.002302 -0.002975
4.07378 3.96377 0.01787 0.001315 0.001486 -0.011641
12.38873 7.16179 2.31758 0.003505 -0.002897 -0.006074
11.00568 4.75864 2.31558 0.003159 0.000353 -0.022408
9.62004 7.16484 2.31287 0.001684 -0.003233 -0.012872
13.77514 4.76101 2.30849 0.006153 0.000906 -0.001067
11.00491 9.56118 2.32251 0.002088 0.002520 -0.004560
4.08101 2.36392 2.32432 0.001767 0.005491 -0.005829
8.23639 9.56726 2.31317 -0.002063 0.001810 -0.010983
12.39577 2.35964 2.32242 -0.000535 0.010889 0.003787
8.23375 4.76039 2.30846 -0.004138 -0.000194 -0.018331
6.84472 7.16252 2.30917 0.003817 -0.002692 -0.010024
5.46036 4.75950 2.30594 0.003800 0.006742 -0.012334
15.16037 7.16015 2.31370 0.000816 -0.001031 -0.007642
9.62008 2.35665 2.31956 -0.004434 0.007572 -0.005683
13.77388 9.56144 2.32523 0.004061 -0.000641 -0.005762
6.84684 2.36026 2.32171 0.006536 0.007196 -0.010922
16.54823 9.55813 2.33075 0.000628 0.003520 -0.010073
5.46420 3.15613 4.57847 0.016323 0.009644 0.012977
4.07045 5.55492 4.55305 0.001857 0.006263 0.000993
2.68888 3.15493 4.57866 0.010962 0.006280 0.011515
12.38601 5.55239 4.56941 0.005381 0.002739 -0.010122
6.84622 0.75710 4.58675 0.004115 0.004681 -0.003435
11.00349 7.95903 4.58050 0.002552 0.007504 -0.013491
4.07511 0.76088 4.58328 0.000479 0.000027 -0.006673
13.77552 7.96382 4.57529 0.001965 0.000447 -0.003841
9.62538 5.55542 4.56116 -0.002724 0.003430 -0.022333
8.24164 3.15230 4.56644 -0.022908 0.006291 -0.012502
6.84957 5.55905 4.54863 0.001335 -0.006425 -0.021193
11.01038 3.14579 4.57484 0.001317 0.008792 -0.016917
8.23202 7.97692 4.55721 0.002473 0.006796 -0.021966
1.30351 0.75832 4.58608 0.001402 0.004699 -0.011909
5.46073 7.95829 4.58079 0.003825 0.005497 -0.024948
9.62045 0.75461 4.58850 -0.004937 0.010051 -0.007916
6.84680 3.94679 6.83656 -0.023155 0.012768 -0.005362
5.45593 1.54479 6.88820 0.009679 0.009419 -0.011117
4.05302 3.95123 6.85296 0.019779 0.014352 0.000739
8.23329 1.54963 6.88496 0.003739 0.002948 -0.024872
5.45991 6.36159 6.83134 -0.007449 0.026934 -0.037823
15.15655 8.75688 6.89031 0.003080 0.004724 -0.011543
13.75800 6.36328 6.84338 0.002332 0.006705 -0.000080
12.38688 8.75709 6.88704 0.002863 0.012028 -0.010765
2.68231 1.54885 6.88806 0.009153 0.005765 -0.015620
12.38248 3.95265 6.87868 0.001617 0.008218 -0.017469
11.00207 1.55041 6.89230 -0.001329 0.008921 -0.025228
9.63410 3.95051 6.85541 0.050953 -0.003389 -0.129224
9.61932 8.76198 6.88106 -0.004352 -0.007173 -0.020771
8.25118 6.38192 6.81288 0.023332 0.080380 -0.132440
6.84869 8.76132 6.88341 0.003316 -0.005510 -0.021873
11.00537 6.35816 6.87864 -0.008985 -0.002695 -0.030440
8.20358 3.92248 9.35340 1.099875 -0.847506 -0.336312
8.14433 5.40467 8.73241 0.109694 -0.328032 0.048687
5.56430 4.84566 9.53363 -0.281596 0.246873 -0.069538
4.70117 6.14436 9.50737 -0.098537 -0.361525 -0.055796
7.70717 4.73419 9.32640 -1.718426 1.974887 -1.396557
4.66665 5.18630 9.28314 0.349322 0.184009 0.227932
8.73399 3.50537 10.95098 -1.991167 0.361102 2.267057
6.40739 4.81118 11.45071 1.681971 -1.219967 0.404739
7.65175 4.09441 11.84573 0.693150 -0.269773 -0.193961
-----------------------------------------------------------------------------------
total drift: -0.001116 0.002946 -0.010597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0539476255 eV
energy without entropy= -454.0525932461 energy(sigma->0) = -454.05349617
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.214 7.202 7.792
9 0.375 0.214 7.202 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.374 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.837
19 0.365 0.273 7.198 7.837
20 0.365 0.274 7.199 7.838
21 0.365 0.272 7.199 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.836
25 0.366 0.274 7.198 7.838
26 0.365 0.273 7.199 7.838
27 0.366 0.274 7.199 7.839
28 0.365 0.273 7.199 7.837
29 0.365 0.273 7.198 7.836
30 0.365 0.273 7.197 7.836
31 0.366 0.273 7.198 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.192 7.834
34 0.366 0.274 7.200 7.840
35 0.366 0.275 7.195 7.836
36 0.365 0.273 7.198 7.837
37 0.365 0.272 7.199 7.836
38 0.365 0.271 7.199 7.835
39 0.365 0.273 7.199 7.837
40 0.365 0.273 7.199 7.836
41 0.366 0.274 7.199 7.839
42 0.366 0.274 7.199 7.838
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.202 7.842
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.195 7.835
48 0.365 0.273 7.199 7.837
49 0.365 0.217 7.213 7.795
50 0.374 0.213 7.207 7.794
51 0.364 0.212 7.209 7.786
52 0.375 0.214 7.206 7.795
53 0.368 0.216 7.213 7.797
54 0.375 0.214 7.206 7.794
55 0.376 0.215 7.209 7.800
56 0.376 0.215 7.202 7.793
57 0.375 0.214 7.204 7.793
58 0.376 0.215 7.204 7.794
59 0.375 0.214 7.203 7.793
60 0.376 0.216 7.215 7.807
61 0.376 0.216 7.201 7.794
62 0.384 0.226 7.223 7.833
63 0.375 0.214 7.204 7.794
64 0.376 0.215 7.204 7.795
65 1.206 0.743 0.403 2.352
66 1.165 0.675 0.342 2.182
67 1.144 0.632 0.341 2.118
68 1.168 0.615 0.343 2.126
69 0.148 0.645 0.000 0.793
70 0.148 0.637 0.000 0.785
71 0.157 0.613 0.000 0.770
72 0.157 0.614 0.000 0.771
73 0.529 0.672 0.092 1.293
--------------------------------------------------
tot 29.51 21.47 462.43 513.41
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 -0.000 -0.000 -0.000
27 -0.000 -0.000 -0.000 -0.000
28 -0.000 -0.000 -0.000 -0.000
29 -0.000 -0.000 -0.000 -0.000
30 -0.000 -0.000 -0.000 -0.000
31 -0.000 -0.000 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 0.000 -0.000 -0.000 -0.000
34 0.000 -0.000 -0.000 -0.000
35 -0.000 -0.000 -0.000 -0.000
36 -0.000 -0.000 -0.000 -0.000
37 -0.000 -0.000 -0.000 -0.000
38 -0.000 -0.000 -0.000 -0.000
39 -0.000 -0.000 -0.000 -0.000
40 -0.000 -0.000 -0.000 -0.000
41 -0.000 -0.000 -0.000 -0.000
42 -0.000 -0.000 -0.000 -0.000
43 -0.000 -0.000 -0.000 -0.000
44 -0.000 -0.000 -0.000 -0.000
45 -0.000 -0.000 -0.000 -0.000
46 -0.000 -0.000 -0.000 -0.000
47 -0.000 -0.000 -0.000 -0.000
48 -0.000 -0.000 -0.000 -0.000
49 0.000 -0.000 -0.000 -0.000
50 -0.000 -0.000 -0.000 -0.000
51 -0.000 -0.000 -0.000 -0.000
52 -0.000 -0.000 -0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 -0.000 -0.000
55 -0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 -0.000 -0.000 -0.000
59 -0.000 -0.000 -0.000 -0.000
60 -0.000 -0.000 -0.000 -0.000
61 -0.000 -0.000 -0.000 -0.000
62 -0.000 -0.000 -0.000 -0.000
63 -0.000 -0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 0.000 -0.000 -0.000 0.000
72 0.000 -0.000 -0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 12644.639
User time (sec): 11744.905
System time (sec): 899.734
Elapsed time (sec): 12654.266
Maximum memory used (kb): 220204.
Average memory used (kb): N/A
Minor page faults: 790790
Major page faults: 11
Voluntary context switches: 5795