./iterations/neb0_image04_iter4_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 2024.09.16 17:17:15
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 0.660 0.662 0.002- 10 2.77 11 2.77 3 2.77 7 2.77 2 2.77 5 2.77 17 2.77 18 2.77
19 2.77
2 0.410 0.912 0.002- 15 2.77 11 2.77 8 2.77 4 2.77 1 2.77 3 2.77 23 2.77 21 2.77
19 2.77
3 0.410 0.662 0.002- 1 2.77 7 2.77 14 2.77 12 2.77 2 2.77 4 2.77 19 2.77 25 2.77
26 2.77
4 0.160 0.912 0.002- 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 12 2.77 23 2.77 32 2.77
26 2.77
5 0.910 0.412 0.002- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.77 24 2.77
20 2.77
6 0.910 0.162 0.002- 5 2.77 8 2.77 4 2.77 9 2.77 7 2.77 13 2.77 29 2.77 24 2.77
32 2.77
7 0.660 0.412 0.002- 5 2.77 6 2.77 3 2.77 1 2.77 14 2.77 13 2.77 18 2.77 29 2.77
25 2.77
8 0.160 0.162 0.002- 4 2.77 6 2.77 2 2.77 5 2.77 16 2.77 15 2.77 23 2.77 24 2.77
22 2.77
9 0.910 0.912 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.77 32 2.77
28 2.77
10 0.910 0.662 0.002- 1 2.77 11 2.77 12 2.77 5 2.77 16 2.77 9 2.77 17 2.77 20 2.77
28 2.77
11 0.660 0.912 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 13 2.77 9 2.77 30 2.77 21 2.77
17 2.77
12 0.160 0.662 0.002- 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 4 2.77 26 2.77 28 2.77
27 2.77
13 0.660 0.162 0.002- 9 2.77 6 2.77 14 2.77 11 2.77 7 2.77 15 2.77 29 2.77 30 2.77
31 2.77
14 0.410 0.412 0.002- 3 2.77 7 2.77 13 2.77 15 2.77 12 2.77 16 2.77 25 2.77 31 2.77
27 2.77
15 0.410 0.162 0.002- 2 2.77 11 2.77 16 2.77 14 2.77 8 2.77 13 2.77 31 2.77 22 2.77
21 2.77
16 0.160 0.412 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.77 22 2.77
27 2.77
17 0.743 0.745 0.080- 40 2.76 38 2.76 36 2.77 30 2.77 19 2.77 18 2.77 21 2.77 20 2.77
28 2.77 10 2.77 1 2.77 11 2.77
18 0.743 0.495 0.080- 36 2.76 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 19 2.77 25 2.77
20 2.77 5 2.77 7 2.77 1 2.77
19 0.493 0.745 0.080- 38 2.76 45 2.76 21 2.77 23 2.77 17 2.77 25 2.77 18 2.77 26 2.77
41 2.77 3 2.77 1 2.77 2 2.77
20 0.993 0.495 0.080- 36 2.76 28 2.77 27 2.77 22 2.77 24 2.77 17 2.77 18 2.77 35 2.77
16 2.77 10 2.77 5 2.77 34 2.78
21 0.493 0.995 0.080- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 17 2.77 31 2.77 30 2.77
22 2.77 11 2.77 2 2.77 15 2.77
22 0.243 0.245 0.080- 35 2.77 39 2.77 31 2.77 20 2.77 24 2.77 27 2.77 21 2.77 23 2.77
16 2.77 15 2.77 8 2.77 33 2.78
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.77 2 2.77 8 2.77
24 0.993 0.245 0.080- 44 2.76 46 2.77 35 2.77 22 2.77 18 2.77 23 2.77 20 2.77 29 2.77
32 2.77 5 2.77 8 2.77 6 2.77
25 0.493 0.495 0.080- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
14 2.77 3 2.77 7 2.77 43 2.78
26 0.243 0.745 0.080- 45 2.76 47 2.77 27 2.77 28 2.77 25 2.77 32 2.77 19 2.77 23 2.77
12 2.77 3 2.77 4 2.77 43 2.78
27 0.243 0.495 0.080- 28 2.77 20 2.77 26 2.77 25 2.77 22 2.77 31 2.77 16 2.77 12 2.77
14 2.77 34 2.78 43 2.78 33 2.78
28 0.993 0.745 0.080- 40 2.76 47 2.77 27 2.77 20 2.77 26 2.77 32 2.77 17 2.77 30 2.77
12 2.77 10 2.77 9 2.77 34 2.78
29 0.743 0.245 0.080- 44 2.76 42 2.77 48 2.77 18 2.77 30 2.77 31 2.77 25 2.77 24 2.77
32 2.77 13 2.77 7 2.77 6 2.77
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 17 2.77 32 2.77 21 2.77 29 2.77 31 2.77
28 2.77 9 2.77 11 2.77 13 2.77
31 0.493 0.245 0.080- 42 2.77 37 2.77 22 2.77 25 2.77 27 2.77 21 2.77 29 2.77 30 2.77
15 2.77 14 2.77 13 2.77 33 2.78
32 0.993 0.995 0.080- 46 2.76 48 2.76 26 2.77 28 2.77 30 2.77 23 2.77 29 2.77 24 2.77
9 2.77 4 2.77 6 2.77 47 2.78
33 0.327 0.328 0.158- 43 2.77 34 2.77 42 2.77 35 2.77 37 2.77 31 2.78 39 2.78 22 2.78
27 2.78 49 2.80 51 2.80 50 2.81
34 0.077 0.578 0.158- 43 2.76 47 2.76 33 2.77 35 2.77 40 2.78 27 2.78 36 2.78 20 2.78
28 2.78 55 2.79 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.77 24 2.77 36 2.77 33 2.77 39 2.77 34 2.77 20 2.77 44 2.78
46 2.78 51 2.79 58 2.80 57 2.81
36 0.827 0.578 0.158- 18 2.76 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.76 31 2.77 40 2.77 48 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.76 21 2.77 40 2.77 45 2.77 36 2.77 39 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.327 0.078 0.158- 23 2.76 21 2.76 22 2.77 35 2.77 45 2.77 38 2.77 46 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.826 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78
36 2.78 54 2.80 55 2.80 56 2.81
41 0.577 0.578 0.158- 25 2.76 18 2.76 42 2.77 36 2.77 44 2.77 19 2.77 38 2.77 43 2.77
45 2.77 62 2.80 64 2.81 60 2.82
42 0.576 0.328 0.158- 31 2.77 41 2.77 29 2.77 25 2.77 33 2.77 44 2.77 37 2.77 48 2.77
43 2.77 49 2.80 60 2.81 52 2.82
43 0.326 0.578 0.158- 34 2.76 47 2.76 33 2.77 45 2.77 42 2.77 41 2.77 27 2.78 25 2.78
26 2.78 62 2.81 53 2.81 49 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 36 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.327 0.828 0.158- 26 2.76 19 2.76 23 2.77 43 2.77 47 2.77 39 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.076 0.078 0.158- 32 2.76 23 2.76 48 2.77 24 2.77 44 2.77 45 2.77 39 2.77 47 2.78
35 2.78 57 2.80 63 2.81 59 2.81
47 0.077 0.827 0.158- 34 2.76 43 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 48 2.78
32 2.78 54 2.80 63 2.80 53 2.81
48 0.827 0.078 0.158- 32 2.76 30 2.76 44 2.77 29 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 59 2.81 52 2.81
49 0.413 0.409 0.237- 52 2.76 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.81
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.80 37 2.80
33 2.81
51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.79 55 2.80 53 2.80 33 2.80 49 2.80
34 2.81
52 0.661 0.160 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.82
53 0.159 0.662 0.238- 68 2.52 63 2.77 54 2.78 55 2.79 62 2.80 51 2.80 34 2.80 49 2.81
47 2.81 43 2.81
54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.78 55 2.78 63 2.79 40 2.80 47 2.80
48 2.80
55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.660 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.160 0.159 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.910 0.410 0.237- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.910 0.160 0.237- 54 2.76 58 2.77 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81
44 2.81
60 0.661 0.410 0.237- 65 2.68 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.82
61 0.410 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.38 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80
43 2.81 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 53 2.77 62 2.78 54 2.79 45 2.80 47 2.80
46 2.81
64 0.660 0.660 0.237- 62 2.75 55 2.75 60 2.77 61 2.77 58 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.593 0.340 0.318- 71 1.50 66 2.24 60 2.68
66 0.448 0.570 0.314- 69 0.86 65 2.24 62 2.38
67 0.247 0.517 0.324- 70 0.93 68 1.42 72 1.49
68 0.135 0.657 0.324- 70 0.92 67 1.42 53 2.52
69 0.446 0.546 0.342- 66 0.86
70 0.154 0.569 0.315- 68 0.92 67 0.93
71 0.611 0.375 0.366- 65 1.50
72 0.335 0.486 0.366- 67 1.49
73 0.472 0.452 0.382-
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.659670710 0.661941630 0.002102160
0.409669350 0.911945670 0.002099750
0.409676770 0.661936870 0.002106540
0.159671580 0.911948290 0.002103770
0.909669310 0.411934020 0.002103220
0.909672820 0.161940500 0.002100630
0.659677150 0.411939070 0.002100670
0.159667850 0.161936210 0.002098090
0.909668230 0.911946920 0.002105930
0.909666450 0.661940300 0.002104750
0.659664610 0.911940940 0.002104780
0.159670360 0.661940250 0.002102050
0.659677540 0.161935890 0.002101010
0.409679130 0.411936420 0.002106820
0.409671630 0.161936700 0.002104770
0.159670340 0.411934090 0.002104800
0.743008890 0.745260880 0.080094140
0.743007590 0.495260610 0.080093570
0.493001420 0.745275890 0.080096320
0.993031620 0.495274350 0.080102640
0.493003130 0.995259410 0.080096310
0.243008610 0.245278030 0.080098860
0.243012750 0.995264260 0.080087830
0.993021220 0.245276330 0.080095460
0.492974220 0.495279190 0.080105820
0.242998420 0.745238870 0.080104690
0.242985720 0.495280830 0.080117550
0.993039370 0.745222730 0.080107260
0.742997920 0.245271800 0.080092140
0.743010220 0.995257070 0.080095160
0.492981410 0.245275320 0.080101190
0.993029960 0.995213660 0.080103560
0.326695790 0.328169140 0.158241060
0.077044540 0.577926710 0.158369250
0.076790790 0.328076890 0.157894140
0.826624510 0.577552050 0.157661730
0.576772300 0.078063450 0.157729490
0.576622000 0.827728230 0.157761360
0.326523620 0.077852910 0.157710970
0.826472230 0.828038360 0.157685860
0.576675120 0.577583720 0.157767140
0.576490560 0.328196390 0.157797650
0.326236740 0.578088030 0.158362500
0.826717170 0.327613590 0.157751030
0.326537090 0.827847450 0.157739060
0.076293570 0.077957400 0.157629130
0.076797580 0.827399690 0.158077900
0.826618350 0.078207270 0.157674790
0.412633940 0.409003330 0.237331620
0.411113690 0.158821280 0.236920660
0.160046200 0.408785670 0.237362810
0.660763890 0.159745920 0.237203030
0.159250510 0.661773660 0.237746490
0.908718650 0.911841120 0.236818330
0.907874800 0.661149360 0.236645050
0.659850250 0.910441610 0.237071590
0.160397080 0.159401870 0.236932400
0.909604980 0.410109190 0.236987100
0.910450070 0.160287300 0.237187780
0.661254860 0.410097990 0.237472130
0.410495910 0.910064400 0.237093400
0.411939510 0.660794720 0.237329480
0.160683600 0.911241960 0.236972370
0.660238360 0.660302340 0.237190740
0.593011330 0.339844320 0.317506820
0.448143580 0.570469250 0.313663280
0.246857150 0.516601040 0.324396300
0.135091410 0.656893300 0.323858270
0.446396970 0.545652920 0.341762220
0.154265390 0.569205490 0.314796090
0.611115050 0.374789190 0.366066200
0.335212180 0.485823830 0.366393680
0.471986560 0.451654030 0.381978240
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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 0.970587
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
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)
0.65967071 0.66194163 0.00210216
0.40966935 0.91194567 0.00209975
0.40967677 0.66193687 0.00210654
0.15967158 0.91194829 0.00210377
0.90966931 0.41193402 0.00210322
0.90967282 0.16194050 0.00210063
0.65967715 0.41193907 0.00210067
0.15966785 0.16193621 0.00209809
0.90966823 0.91194692 0.00210593
0.90966645 0.66194030 0.00210475
0.65966461 0.91194094 0.00210478
0.15967036 0.66194025 0.00210205
0.65967754 0.16193589 0.00210101
0.40967913 0.41193642 0.00210682
0.40967163 0.16193670 0.00210477
0.15967034 0.41193409 0.00210480
0.74300889 0.74526088 0.08009414
0.74300759 0.49526061 0.08009357
0.49300142 0.74527589 0.08009632
0.99303162 0.49527435 0.08010264
0.49300313 0.99525941 0.08009631
0.24300861 0.24527803 0.08009886
0.24301275 0.99526426 0.08008783
0.99302122 0.24527633 0.08009546
0.49297422 0.49527919 0.08010582
0.24299842 0.74523887 0.08010469
0.24298572 0.49528083 0.08011755
0.99303937 0.74522273 0.08010726
0.74299792 0.24527180 0.08009214
0.74301022 0.99525707 0.08009516
0.49298141 0.24527532 0.08010119
0.99302996 0.99521366 0.08010356
0.32669579 0.32816914 0.15824106
0.07704454 0.57792671 0.15836925
0.07679079 0.32807689 0.15789414
0.82662451 0.57755205 0.15766173
0.57677230 0.07806345 0.15772949
0.57662200 0.82772823 0.15776136
0.32652362 0.07785291 0.15771097
0.82647223 0.82803836 0.15768586
0.57667512 0.57758372 0.15776714
0.57649056 0.32819639 0.15779765
0.32623674 0.57808803 0.15836250
0.82671717 0.32761359 0.15775103
0.32653709 0.82784745 0.15773906
0.07629357 0.07795740 0.15762913
0.07679758 0.82739969 0.15807790
0.82661835 0.07820727 0.15767479
0.41263394 0.40900333 0.23733162
0.41111369 0.15882128 0.23692066
0.16004620 0.40878567 0.23736281
0.66076389 0.15974592 0.23720303
0.15925051 0.66177366 0.23774649
0.90871865 0.91184112 0.23681833
0.90787480 0.66114936 0.23664505
0.65985025 0.91044161 0.23707159
0.16039708 0.15940187 0.23693240
0.90960498 0.41010919 0.23698710
0.91045007 0.16028730 0.23718778
0.66125486 0.41009799 0.23747213
0.41049591 0.91006440 0.23709340
0.41193951 0.66079472 0.23732948
0.16068360 0.91124196 0.23697237
0.66023836 0.66030234 0.23719074
0.59301133 0.33984432 0.31750682
0.44814358 0.57046925 0.31366328
0.24685715 0.51660104 0.32439630
0.13509141 0.65689330 0.32385827
0.44639697 0.54565292 0.34176222
0.15426539 0.56920549 0.31479609
0.61111505 0.37478919 0.36606620
0.33521218 0.48582383 0.36639368
0.47198656 0.45165403 0.38197824
position of ions in cartesian coordinates (Angst):
10.98314198 6.35565652 0.06107282
9.59728685 8.75607935 0.06100280
8.21145810 6.35561081 0.06120007
6.82560142 8.75610451 0.06111959
12.36894672 3.95519940 0.06110362
10.98315933 1.55487757 0.06102837
9.59733696 3.95524789 0.06102953
2.66790640 1.55483638 0.06095458
15.14073073 8.75609136 0.06118235
13.75481206 6.35564375 0.06114807
12.36893276 8.75603394 0.06114894
5.43968109 6.35564327 0.06106962
8.21146142 1.55483331 0.06103941
6.82561954 3.95522244 0.06120820
5.43967570 1.55484109 0.06114865
4.05378448 3.95520007 0.06114952
12.36897995 7.15564931 2.32692800
10.98310181 4.75526267 2.32691144
9.59725566 7.15579343 2.32699133
13.75516908 4.75539460 2.32717494
10.98304550 9.55601924 2.32699104
4.05389808 2.35504588 2.32706513
8.21145436 9.55606581 2.32674468
12.36920251 2.35502956 2.32696635
8.21111015 4.75544107 2.32726733
6.82529250 7.15543798 2.32723450
5.43952206 4.75545681 2.32760812
15.14083108 7.15528301 2.32730917
9.59719440 2.35498606 2.32686989
13.75483581 9.55599678 2.32695763
6.82530618 2.35501986 2.32713282
16.52653871 9.55557997 2.32720167
5.44123201 3.15092787 4.59728456
4.05789222 5.54898422 4.60100879
2.67004920 3.15004213 4.58720569
12.36633253 5.54538691 4.58045362
6.82735683 0.74952904 4.58242221
10.98141890 7.94746256 4.58334812
4.05170794 0.74750753 4.58188416
13.75320229 7.95044028 4.58115466
9.59534452 5.54569099 4.58351604
8.21083239 3.15118952 4.58440243
6.82155518 5.55053314 4.60081268
10.98183875 3.14559374 4.58304800
8.20941372 7.94860725 4.58270025
1.27801195 0.74851080 4.57950651
5.43809493 7.94430807 4.59254437
9.59817194 0.75090993 4.58083305
6.84211978 3.92706027 6.89505614
5.43839350 1.52492827 6.88311676
4.04049850 3.92497040 6.89596228
8.21136568 1.53380623 6.89132029
5.43410277 6.35404375 6.90710911
15.12961634 8.75507551 6.88014382
13.73056369 6.34804951 6.87510962
12.36267948 8.74163807 6.88750164
2.66194231 1.53050282 6.88345783
12.35811765 3.93767823 6.88504700
10.98261219 1.53900431 6.89087724
9.60462294 3.93757069 6.89913829
9.59602212 8.73801627 6.88813527
8.23021342 6.34464442 6.89499396
6.83290608 8.74932266 6.88461906
10.98034814 6.33991681 6.89096323
8.45856620 3.26302754 9.22433912
8.13088965 5.47738115 9.11267501
5.60063171 4.96016358 9.42449514
5.13919925 6.30718479 9.40886407
7.97395710 5.23910626 9.92901701
4.86568633 5.46524711 9.14558588
8.85299541 3.59855197 10.63510626
6.40960309 4.66465509 10.64462035
7.73658825 4.33657251 11.09738941
--------------------------------------------------------------------------------------------------------
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 4590 (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 : 9008
total energy-change (2. order) : 0.4260260E+04 (-0.2540825E+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 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14365.107816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321741
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406875.84643793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66594045
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00066957
eigenvalues EBANDS = 2466.91173219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4260.26001534 eV
energy without entropy = 4260.25934577 energy(sigma->0) = 4260.25979215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) :-0.4355013E+04 (-0.3950952E+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 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14365.107816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321741
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406875.84643793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66594045
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00270947
eigenvalues EBANDS = -1888.09797965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.75307554 eV
energy without entropy = -94.75036607 energy(sigma->0) = -94.75217238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3263378E+03 (-0.3052036E+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 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14365.107816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321741
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406875.84643793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66594045
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00498277
eigenvalues EBANDS = -2214.44345158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.09085523 eV
energy without entropy = -421.09583800 energy(sigma->0) = -421.09251615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8656513E+01 (-0.8561958E+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 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14365.107816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321741
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406875.84643793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66594045
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00720150
eigenvalues EBANDS = -2223.10218284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.74736776 eV
energy without entropy = -429.75456926 energy(sigma->0) = -429.74976826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.3051864E+00 (-0.3043651E+00)
number of electron 674.0000010 magnetization 69.8519063
augmentation part 188.6579707 magnetization 54.0089774
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000355 electrons x Angstroem
Tr[quadrupol] -14365.107816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10633E+02 rms(broyden)= 0.10633E+02
rms(prec ) = 0.10704E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321741
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406875.84643793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.66594045
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00717779
eigenvalues EBANDS = -2223.40734558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.05255420 eV
energy without entropy = -430.05973199 energy(sigma->0) = -430.05494680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9708
total energy-change (2. order) : 0.4813267E+02 (-0.1094044E+02)
number of electron 674.0000011 magnetization 67.1843692
augmentation part 199.8038438 magnetization 51.1016729
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.810310 electrons x Angstroem
Tr[quadrupol] -14354.152606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019209 eV
added-field ion interaction 4.148569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77600E+01 rms(broyden)= 0.77587E+01
rms(prec ) = 0.84342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.78169781
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406103.40553507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.26052101
PAW double counting = 52602.57540968 -50894.79963732
entropy T*S EENTRO = -0.00377761
eigenvalues EBANDS = -2868.34153564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91988720 eV
energy without entropy = -381.91610959 energy(sigma->0) = -381.91862800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12009
total energy-change (2. order) :-0.5742511E+03 (-0.6455062E+02)
number of electron 674.0000009 magnetization 65.6262965
augmentation part 179.2113631 magnetization 49.1551180
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -7.921808 electrons x Angstroem
Tr[quadrupol] -14361.200836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.835935 eV
added-field ion interaction -347.822872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16761E+02 rms(broyden)= 0.16760E+02
rms(prec ) = 0.22595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5747
1.0283 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1003.99353077
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406926.34001942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.26538127
PAW double counting = 56739.62353198 -55062.62913266
entropy T*S EENTRO = -0.00704754
eigenvalues EBANDS = -2225.09015496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -956.17094062 eV
energy without entropy = -956.16389308 energy(sigma->0) = -956.16859144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9887
total energy-change (2. order) : 0.4526865E+03 (-0.1153120E+02)
number of electron 674.0000010 magnetization 62.5750078
augmentation part 193.9344817 magnetization 50.4166063
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.979179 electrons x Angstroem
Tr[quadrupol] -14366.340242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028050 eV
added-field ion interaction 34.228261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95568E+01 rms(broyden)= 0.95565E+01
rms(prec ) = 0.10771E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
1.3916 0.3191 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.85254919
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406695.84357988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.23862151
PAW double counting = 58988.95836693 -57336.88056532
entropy T*S EENTRO = -0.00460261
eigenvalues EBANDS = -2361.81821307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.48445331 eV
energy without entropy = -503.47985070 energy(sigma->0) = -503.48291911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10238
total energy-change (2. order) : 0.5783692E+02 (-0.8191840E+01)
number of electron 674.0000010 magnetization 60.0743324
augmentation part 199.3271136 magnetization 47.3445231
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.182714 electrons x Angstroem
Tr[quadrupol] -14341.298116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040923 eV
added-field ion interaction -51.929422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72597E+01 rms(broyden)= 0.72594E+01
rms(prec ) = 0.10155E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
1.7047 0.6663 0.3443 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.68199291
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -405917.15700946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.56662760
PAW double counting = 62348.68827066 -60729.20396785
entropy T*S EENTRO = 0.00248256
eigenvalues EBANDS = -2970.23890089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.64753452 eV
energy without entropy = -445.65001708 energy(sigma->0) = -445.64836204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.7270821E+02 (-0.4172594E+01)
number of electron 674.0000011 magnetization 58.5385488
augmentation part 199.6094701 magnetization 42.1252057
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.494236 electrons x Angstroem
Tr[quadrupol] -14382.770665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.182005 eV
added-field ion interaction -116.956306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32385E+01 rms(broyden)= 0.32384E+01
rms(prec ) = 0.42709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6859
1.7175 0.6405 0.6405 0.3082 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1236.51402702
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406852.06553281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.14353804
PAW double counting = 62934.14314342 -61309.03525173
entropy T*S EENTRO = -0.02540218
eigenvalues EBANDS = -1904.62681927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.93932756 eV
energy without entropy = -372.91392538 energy(sigma->0) = -372.93086017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10285
total energy-change (2. order) : 0.6476194E+01 (-0.1980677E+01)
number of electron 674.0000011 magnetization 56.8311530
augmentation part 200.7349928 magnetization 40.4714089
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.892575 electrons x Angstroem
Tr[quadrupol] -14385.159179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.104789 eV
added-field ion interaction -60.510268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29814E+01 rms(broyden)= 0.29811E+01
rms(prec ) = 0.31684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
2.0564 0.5781 0.5781 0.4934 0.1226 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.03728082
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406797.45227213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.55503608
PAW double counting = 63257.21207069 -61633.52676349
entropy T*S EENTRO = -0.00108311
eigenvalues EBANDS = -2008.30037224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.46313344 eV
energy without entropy = -366.46205033 energy(sigma->0) = -366.46277240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.1049786E+00 (-0.6552188E+00)
number of electron 674.0000011 magnetization 55.7067914
augmentation part 201.3974754 magnetization 38.3165644
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.604844 electrons x Angstroem
Tr[quadrupol] -14382.512250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010703 eV
added-field ion interaction -21.142987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29402E+01 rms(broyden)= 0.29401E+01
rms(prec ) = 0.38243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
2.1901 0.6416 0.5319 0.5319 0.1223 0.3049 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.49864794
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406710.09438002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.89630515
PAW double counting = 64027.63223595 -62410.89088393
entropy T*S EENTRO = 0.00889006
eigenvalues EBANDS = -2128.63189712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.56811203 eV
energy without entropy = -366.57700209 energy(sigma->0) = -366.57107539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) : 0.2689751E+00 (-0.3732652E+00)
number of electron 674.0000011 magnetization 54.7022417
augmentation part 201.6457462 magnetization 39.6400945
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.123058 electrons x Angstroem
Tr[quadrupol] -14376.358538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000443 eV
added-field ion interaction -5.035947 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19742E+01 rms(broyden)= 0.19714E+01
rms(prec ) = 0.22876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
2.1656 0.5593 0.5593 0.6172 0.1224 0.4162 0.2937 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.61594766
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406606.70006810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.51480779
PAW double counting = 64419.98271514 -62807.11933523
entropy T*S EENTRO = 0.00035751
eigenvalues EBANDS = -2240.60653163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.29913693 eV
energy without entropy = -366.29949444 energy(sigma->0) = -366.29925610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10261
total energy-change (2. order) : 0.7387820E+00 (-0.1589949E+00)
number of electron 674.0000011 magnetization 53.1859564
augmentation part 200.9388190 magnetization 37.3150982
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.098643 electrons x Angstroem
Tr[quadrupol] -14374.294442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -4.331126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14201E+01 rms(broyden)= 0.14174E+01
rms(prec ) = 0.15533E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
2.0720 0.7717 0.7717 0.5728 0.5728 0.1224 0.2838 0.2838 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32092739
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406587.11055003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03594076
PAW double counting = 64314.73605985 -62700.24138501
entropy T*S EENTRO = -0.00226559
eigenvalues EBANDS = -2261.31205227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.56035496 eV
energy without entropy = -365.55808938 energy(sigma->0) = -365.55959977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.4304149E+01 (-0.1198952E+00)
number of electron 674.0000011 magnetization 51.3796041
augmentation part 200.8987235 magnetization 35.6472848
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.225002 electrons x Angstroem
Tr[quadrupol] -14367.560175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001481 eV
added-field ion interaction 7.865176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12518E+01 rms(broyden)= 0.12517E+01
rms(prec ) = 0.13658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
1.9965 1.0416 1.0416 0.4996 0.4996 0.1224 0.3937 0.3937 0.3008 0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.51603267
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406470.22516456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44026937
PAW double counting = 64071.45119692 -62454.55227525
entropy T*S EENTRO = -0.00291969
eigenvalues EBANDS = -2393.50461323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.86450383 eV
energy without entropy = -369.86158414 energy(sigma->0) = -369.86353060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.6157489E+01 (-0.1761941E+00)
number of electron 674.0000011 magnetization 49.4178058
augmentation part 201.2836789 magnetization 34.8447894
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.452079 electrons x Angstroem
Tr[quadrupol] -14362.275699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005979 eV
added-field ion interaction 27.942453 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19300E+01 rms(broyden)= 0.19272E+01
rms(prec ) = 0.22107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6495
1.9638 1.1061 1.1061 0.7042 0.5484 0.5484 0.1224 0.3085 0.3085 0.2141
0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.58881203
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406369.16078480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.50191135
PAW double counting = 64021.41246939 -62403.63529650
entropy T*S EENTRO = -0.00588517
eigenvalues EBANDS = -2518.73618877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.02199253 eV
energy without entropy = -376.01610736 energy(sigma->0) = -376.02003081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10793
total energy-change (2. order) :-0.1013417E+01 (-0.1255839E+00)
number of electron 674.0000011 magnetization 47.6530709
augmentation part 200.8800999 magnetization 32.0536122
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.369935 electrons x Angstroem
Tr[quadrupol] -14362.631478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004004 eV
added-field ion interaction 26.176524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14056E+01 rms(broyden)= 0.14050E+01
rms(prec ) = 0.16713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6238
1.8853 1.1133 1.1133 0.7743 0.5620 0.5620 0.3724 0.1224 0.2947 0.2431
0.2431 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.82485765
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406389.18392388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.87923829
PAW double counting = 64003.55317562 -62384.23031053
entropy T*S EENTRO = -0.01028230
eigenvalues EBANDS = -2498.88113403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.03540925 eV
energy without entropy = -377.02512695 energy(sigma->0) = -377.03198181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11133
total energy-change (2. order) :-0.5387192E+01 (-0.1211846E+00)
number of electron 674.0000011 magnetization 46.3492026
augmentation part 200.6994102 magnetization 31.0497854
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.514848 electrons x Angstroem
Tr[quadrupol] -14362.223354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007755 eV
added-field ion interaction 39.502763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12303E+01 rms(broyden)= 0.12300E+01
rms(prec ) = 0.14568E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
1.5936 1.5936 0.8516 0.8516 0.6277 0.6277 0.5040 0.5040 0.1224 0.2973
0.2973 0.2297 0.2129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.14734555
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406378.02513970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18966556
PAW double counting = 63952.75069555 -62332.73174341
entropy T*S EENTRO = -0.01122246
eigenvalues EBANDS = -2525.75517229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42260125 eV
energy without entropy = -382.41137879 energy(sigma->0) = -382.41886043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10847
total energy-change (2. order) :-0.2948520E+01 (-0.6292816E-01)
number of electron 674.0000011 magnetization 43.2853840
augmentation part 200.6452251 magnetization 28.5144291
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.609298 electrons x Angstroem
Tr[quadrupol] -14361.906859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010861 eV
added-field ion interaction 43.113737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10174E+01 rms(broyden)= 0.10173E+01
rms(prec ) = 0.11606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
2.0727 2.0727 0.8056 0.8056 0.8129 0.8129 0.5754 0.5754 0.1224 0.2914
0.2914 0.2496 0.2496 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.75521356
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406373.23725652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.84652696
PAW double counting = 63876.35204060 -62255.79275789
entropy T*S EENTRO = -0.01441979
eigenvalues EBANDS = -2535.29343823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.37112136 eV
energy without entropy = -385.35670158 energy(sigma->0) = -385.36631477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11866
total energy-change (2. order) :-0.4943734E+01 (-0.1345256E+00)
number of electron 674.0000011 magnetization 41.9118591
augmentation part 200.6358338 magnetization 28.4202281
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.718139 electrons x Angstroem
Tr[quadrupol] -14361.034944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015088 eV
added-field ion interaction 50.815346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85980E+00 rms(broyden)= 0.85977E+00
rms(prec ) = 0.93809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
2.0812 2.0812 0.8582 0.8582 0.9006 0.9006 0.5512 0.5512 0.3925 0.1224
0.2861 0.2861 0.2586 0.2351 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.45259636
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406351.98692336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.06791535
PAW double counting = 63801.16745091 -62180.32696186
entropy T*S EENTRO = -0.01231810
eigenvalues EBANDS = -2565.68958416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.31485492 eV
energy without entropy = -390.30253682 energy(sigma->0) = -390.31074889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) :-0.1578725E+01 (-0.2327044E-01)
number of electron 674.0000011 magnetization 39.9463556
augmentation part 200.6388698 magnetization 26.9300869
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.761190 electrons x Angstroem
Tr[quadrupol] -14360.446684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016951 eV
added-field ion interaction 53.861581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86472E+00 rms(broyden)= 0.86472E+00
rms(prec ) = 0.96026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
2.5356 1.7660 0.9577 0.9577 0.9194 0.9194 0.5655 0.5655 0.4854 0.1224
0.3004 0.3004 0.2887 0.2336 0.2336 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.49696769
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406341.69504402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.81204716
PAW double counting = 63818.41051269 -62197.86527092
entropy T*S EENTRO = -0.01135921
eigenvalues EBANDS = -2579.05440340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.89358007 eV
energy without entropy = -391.88222086 energy(sigma->0) = -391.88979367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11187
total energy-change (2. order) :-0.1284292E+01 (-0.3273810E-01)
number of electron 674.0000011 magnetization 35.7890755
augmentation part 200.6216009 magnetization 23.4739938
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.790588 electrons x Angstroem
Tr[quadrupol] -14360.086704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018286 eV
added-field ion interaction 48.865304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79956E+00 rms(broyden)= 0.79956E+00
rms(prec ) = 0.87483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7553
3.0137 1.8723 1.2261 1.2261 0.8072 0.8072 0.5865 0.5865 0.6158 0.4860
0.1224 0.2889 0.2889 0.2531 0.2531 0.2063 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.49935594
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406345.34056913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.77336435
PAW double counting = 63792.96842708 -62172.27880630
entropy T*S EENTRO = -0.00726144
eigenvalues EBANDS = -2570.80535203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.17787159 eV
energy without entropy = -393.17061015 energy(sigma->0) = -393.17545111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12836
total energy-change (2. order) :-0.2690350E+01 (-0.1123809E+00)
number of electron 674.0000011 magnetization 32.0596249
augmentation part 200.4849823 magnetization 21.0798067
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.685941 electrons x Angstroem
Tr[quadrupol] -14360.628453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013765 eV
added-field ion interaction 40.350627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66648E+00 rms(broyden)= 0.66646E+00
rms(prec ) = 0.72247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8033
3.7062 2.1005 1.3455 1.3455 0.7854 0.7854 0.5852 0.5852 0.6382 0.6382
0.1224 0.3421 0.2889 0.2889 0.2487 0.2487 0.2052 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.98919932
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406368.28000961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.52233652
PAW double counting = 63699.15481801 -62077.64074306
entropy T*S EENTRO = -0.01043137
eigenvalues EBANDS = -2540.61636127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.86822152 eV
energy without entropy = -395.85779015 energy(sigma->0) = -395.86474440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12899
total energy-change (2. order) :-0.2951090E+01 (-0.8949174E-01)
number of electron 674.0000011 magnetization 29.6322193
augmentation part 200.2299664 magnetization 20.2775732
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.468985 electrons x Angstroem
Tr[quadrupol] -14361.941059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006435 eV
added-field ion interaction 23.390304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57292E+00 rms(broyden)= 0.57180E+00
rms(prec ) = 0.61231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8113
3.8820 2.2587 1.4503 1.4503 0.8417 0.8417 0.5820 0.5820 0.6210 0.6210
0.4021 0.1224 0.2929 0.2929 0.2655 0.2655 0.2411 0.2041 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.03620750
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406406.24086889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.89896305
PAW double counting = 63595.76024964 -61973.36310611
entropy T*S EENTRO = -0.02067811
eigenvalues EBANDS = -2486.90304819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.81931117 eV
energy without entropy = -398.79863306 energy(sigma->0) = -398.81241847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.2470117E+01 (-0.3964217E-01)
number of electron 674.0000011 magnetization 28.7608705
augmentation part 199.9857483 magnetization 20.7602009
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.271844 electrons x Angstroem
Tr[quadrupol] -14363.844120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002162 eV
added-field ion interaction 12.746936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70097E+00 rms(broyden)= 0.69929E+00
rms(prec ) = 0.73993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7813
3.8107 2.3184 1.4996 1.4996 0.8552 0.8552 0.5821 0.5821 0.5974 0.5974
0.1224 0.3495 0.3097 0.3097 0.2644 0.2644 0.2308 0.2066 0.1934 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.39711151
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406445.36186946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.00292458
PAW double counting = 63526.95297182 -61903.91499270
entropy T*S EENTRO = -0.02296364
eigenvalues EBANDS = -2438.35557972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.28942767 eV
energy without entropy = -401.26646403 energy(sigma->0) = -401.28177312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10645
total energy-change (2. order) :-0.2588432E+00 (-0.7233170E-02)
number of electron 674.0000011 magnetization 26.9037395
augmentation part 199.9542878 magnetization 19.2583035
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.200581 electrons x Angstroem
Tr[quadrupol] -14364.561834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction 8.208438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63109E+00 rms(broyden)= 0.63098E+00
rms(prec ) = 0.66868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
3.8848 2.3889 1.5624 1.5624 0.8680 0.8680 0.5827 0.5827 0.5963 0.5963
0.3681 0.3681 0.1224 0.3409 0.2933 0.2933 0.2493 0.2493 0.2283 0.2040
0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.85959898
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406459.36115037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.91737889
PAW double counting = 63505.60128286 -61882.34319577
entropy T*S EENTRO = -0.02450439
eigenvalues EBANDS = -2420.21065103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.54827088 eV
energy without entropy = -401.52376650 energy(sigma->0) = -401.54010276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11527
total energy-change (2. order) :-0.7420046E+00 (-0.1252669E-01)
number of electron 674.0000011 magnetization 25.4158937
augmentation part 199.9189880 magnetization 18.6136631
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.096010 electrons x Angstroem
Tr[quadrupol] -14365.559997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction 3.642591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59553E+00 rms(broyden)= 0.59551E+00
rms(prec ) = 0.63643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7474
3.8743 2.3839 1.5567 1.5567 0.8670 0.8670 0.5826 0.5826 0.5970 0.5970
0.3734 0.3734 0.1224 0.3364 0.2923 0.2923 0.2480 0.2480 0.2251 0.2038
0.1960 0.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.29465880
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406476.41259382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.42434327
PAW double counting = 63472.48886682 -61848.98986344
entropy T*S EENTRO = -0.02646976
eigenvalues EBANDS = -2399.08218729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.29027548 eV
energy without entropy = -402.26380572 energy(sigma->0) = -402.28145223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.5086170E+00 (-0.6224777E-02)
number of electron 674.0000011 magnetization 26.4684468
augmentation part 199.9018757 magnetization 20.3695717
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.018884 electrons x Angstroem
Tr[quadrupol] -14366.285470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.660103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58541E+00 rms(broyden)= 0.58540E+00
rms(prec ) = 0.62576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
4.1602 2.3704 1.5292 1.5292 1.1919 0.8568 0.8568 0.6537 0.6537 0.5833
0.5833 0.5669 0.5669 0.1224 0.3671 0.2891 0.2891 0.2586 0.2586 0.2492
0.2044 0.1974 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31242992
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406487.79089838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.05682331
PAW double counting = 63448.87319917 -61825.26984193
entropy T*S EENTRO = -0.02696210
eigenvalues EBANDS = -2384.96661245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.79889250 eV
energy without entropy = -402.77193041 energy(sigma->0) = -402.78990514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10960
total energy-change (2. order) : 0.5619460E+00 (-0.5233851E-02)
number of electron 674.0000011 magnetization 28.1206743
augmentation part 199.9215172 magnetization 21.2931568
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.055224 electrons x Angstroem
Tr[quadrupol] -14365.658385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 1.930425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56581E+00 rms(broyden)= 0.56580E+00
rms(prec ) = 0.61708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
4.6743 2.6128 2.3504 1.5562 1.5562 0.8506 0.8506 0.6611 0.6611 0.5804
0.5804 0.7328 0.7328 0.4525 0.1224 0.3123 0.2875 0.2875 0.2543 0.2479
0.2479 0.2042 0.1975 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.58267389
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406479.46006837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.59111289
PAW double counting = 63461.97933585 -61838.32373250
entropy T*S EENTRO = -0.02528809
eigenvalues EBANDS = -2394.59395006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.23694646 eV
energy without entropy = -402.21165836 energy(sigma->0) = -402.22851709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13686
total energy-change (2. order) : 0.6888733E+00 (-0.2450137E-01)
number of electron 674.0000011 magnetization 30.6734390
augmentation part 199.9560754 magnetization 22.5314956
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.096260 electrons x Angstroem
Tr[quadrupol] -14364.686859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000271 eV
added-field ion interaction 3.364867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54027E+00 rms(broyden)= 0.54026E+00
rms(prec ) = 0.59347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9175
4.7354 3.9489 2.2677 1.5280 1.5280 0.8806 0.8806 0.7446 0.7446 0.6803
0.6803 0.5809 0.5809 0.5027 0.1224 0.3394 0.2882 0.2882 0.2938 0.2523
0.2523 0.2415 0.2042 0.1973 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.01693383
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406466.14058223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.40447851
PAW double counting = 63474.42383481 -61850.60728231
entropy T*S EENTRO = -0.01519911
eigenvalues EBANDS = -2409.64322664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.54807320 eV
energy without entropy = -401.53287410 energy(sigma->0) = -401.54300684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12626
total energy-change (2. order) : 0.5030888E+00 (-0.1149216E-01)
number of electron 674.0000011 magnetization 30.0714043
augmentation part 199.9789922 magnetization 20.8481835
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.200872 electrons x Angstroem
Tr[quadrupol] -14363.701810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001180 eV
added-field ion interaction 7.021717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56206E+00 rms(broyden)= 0.56205E+00
rms(prec ) = 0.58678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
4.8191 3.6383 2.2726 1.5366 1.5366 0.8727 0.8727 0.7488 0.7488 0.6773
0.6773 0.5809 0.5809 0.5008 0.1224 0.3386 0.2881 0.2881 0.2912 0.2520
0.2520 0.2415 0.2042 0.1973 0.1759 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.67287378
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406451.09666296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.95518369
PAW double counting = 63512.58318748 -61888.95641086
entropy T*S EENTRO = -0.01218175
eigenvalues EBANDS = -2428.20394374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.04498441 eV
energy without entropy = -401.03280266 energy(sigma->0) = -401.04092383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) :-0.1791370E+00 (-0.6849832E-03)
number of electron 674.0000011 magnetization 20.3244164
augmentation part 199.9768696 magnetization 11.3025396
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.179163 electrons x Angstroem
Tr[quadrupol] -14363.931459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000939 eV
added-field ion interaction 6.262825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55951E+00 rms(broyden)= 0.55951E+00
rms(prec ) = 0.58691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8956
6.0288 2.2116 1.7733 1.7733 1.5985 1.5985 0.8583 0.8583 0.7459 0.7459
0.6719 0.6719 0.5809 0.5809 0.5422 0.4011 0.1224 0.2882 0.2882 0.3075
0.2520 0.2520 0.2473 0.1973 0.2032 0.2060 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.91422368
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406454.54541534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.78069695
PAW double counting = 63504.33689022 -61880.65796424
entropy T*S EENTRO = -0.01195476
eigenvalues EBANDS = -2424.05356789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.22412143 eV
energy without entropy = -401.21216667 energy(sigma->0) = -401.22013651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16294
total energy-change (2. order) :-0.1816848E+01 (-0.8339331E-01)
number of electron 674.0000011 magnetization 12.0447657
augmentation part 199.9166311 magnetization 7.5736964
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.057683 electrons x Angstroem
Tr[quadrupol] -14367.787725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction -4.253722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65016E+00 rms(broyden)= 0.65014E+00
rms(prec ) = 0.67018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9648
7.0300 2.4973 2.4973 2.1860 1.6036 1.6036 0.8337 0.8337 0.7759 0.7759
0.6840 0.6840 0.5806 0.5806 0.5873 0.4443 0.1224 0.3174 0.2879 0.2879
0.2817 0.2485 0.2485 0.2503 0.2040 0.1759 0.1975 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39851852
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406513.27856535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.21584976
PAW double counting = 63397.02283339 -61772.92108489
entropy T*S EENTRO = -0.02435457
eigenvalues EBANDS = -2355.46713663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.04096982 eV
energy without entropy = -403.01661525 energy(sigma->0) = -403.03285163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15757
total energy-change (2. order) :-0.1256144E+01 (-0.4504663E-01)
number of electron 674.0000011 magnetization 2.4108431
augmentation part 199.8392532 magnetization 0.6905819
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.343587 electrons x Angstroem
Tr[quadrupol] -14371.467651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003454 eV
added-field ion interaction -14.060758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56762E+00 rms(broyden)= 0.56760E+00
rms(prec ) = 0.58768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
10.5161 2.8138 2.8138 2.2129 1.5881 1.5881 0.9241 0.9241 0.7338 0.6974
0.6974 0.5801 0.5801 0.6684 0.6684 0.4301 0.4301 0.1224 0.3373 0.2878
0.2878 0.2995 0.2510 0.2510 0.2440 0.2041 0.1762 0.1973 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.58812624
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406563.95128661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28478600
PAW double counting = 63318.65488283 -61694.29899172
entropy T*S EENTRO = 0.01194475
eigenvalues EBANDS = -2295.59954562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.29711418 eV
energy without entropy = -404.30905893 energy(sigma->0) = -404.30109577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16134
total energy-change (2. order) :-0.1491536E+01 (-0.4904906E-01)
number of electron 674.0000011 magnetization 3.2671969
augmentation part 199.8776338 magnetization 3.1992293
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.552391 electrons x Angstroem
Tr[quadrupol] -14374.761207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008927 eV
added-field ion interaction -37.438879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58783E+00 rms(broyden)= 0.58783E+00
rms(prec ) = 0.63182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
11.4501 2.7072 2.7072 2.1376 1.6362 1.6362 0.9944 0.9944 0.8329 0.7076
0.7076 0.5801 0.5801 0.5941 0.5941 0.4996 0.4996 0.1224 0.3718 0.2883
0.2883 0.3111 0.2800 0.2494 0.2494 0.2474 0.2041 0.1761 0.1974 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.20453214
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406613.80378001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.16920289
PAW double counting = 63227.66050976 -61603.29858594
entropy T*S EENTRO = 0.00499142
eigenvalues EBANDS = -2222.73849069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.78865050 eV
energy without entropy = -405.79364192 energy(sigma->0) = -405.79031430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12837
total energy-change (2. order) :-0.2167895E+00 (-0.4825704E-02)
number of electron 674.0000011 magnetization 5.1276014
augmentation part 199.9409021 magnetization 4.9386967
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.505985 electrons x Angstroem
Tr[quadrupol] -14373.957375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007490 eV
added-field ion interaction -41.842057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54771E+00 rms(broyden)= 0.54771E+00
rms(prec ) = 0.60665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
12.1137 2.7903 2.7903 2.0165 1.6891 1.6891 1.0777 1.0777 0.7496 0.7496
0.7905 0.5813 0.5813 0.5820 0.5820 0.5963 0.5963 0.4203 0.1224 0.3274
0.2877 0.2877 0.2958 0.2495 0.2495 0.2478 0.1971 0.2039 0.2028 0.1762
0.1863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.80279117
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406599.36825845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88788062
PAW double counting = 63267.69861145 -61643.97397322
entropy T*S EENTRO = 0.00396452
eigenvalues EBANDS = -2232.06942606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.00544002 eV
energy without entropy = -406.00940455 energy(sigma->0) = -406.00676153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12541
total energy-change (2. order) :-0.3086989E+00 (-0.4637443E-02)
number of electron 674.0000011 magnetization 3.5518112
augmentation part 199.9947907 magnetization 2.9184762
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.461957 electrons x Angstroem
Tr[quadrupol] -14373.056468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006243 eV
added-field ion interaction -40.957835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47090E+00 rms(broyden)= 0.47090E+00
rms(prec ) = 0.51680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
14.8471 2.8575 2.8575 1.9016 1.7371 1.7371 1.2657 1.2657 0.8054 0.8054
0.5811 0.5811 0.6471 0.6471 0.6251 0.6251 0.5275 0.5275 0.3943 0.1224
0.2876 0.2876 0.3118 0.2944 0.2506 0.2506 0.2437 0.2041 0.1973 0.1931
0.1762 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.68825901
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406579.88909286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.40482608
PAW double counting = 63331.90732632 -61708.99839954
entropy T*S EENTRO = 0.00224762
eigenvalues EBANDS = -2251.44227549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.31413889 eV
energy without entropy = -406.31638652 energy(sigma->0) = -406.31488810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14431
total energy-change (2. order) :-0.8742070E+00 (-0.1529381E-01)
number of electron 674.0000011 magnetization 1.4732786
augmentation part 200.0516374 magnetization 1.1557673
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.567540 electrons x Angstroem
Tr[quadrupol] -14373.773067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009423 eV
added-field ion interaction -50.318956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37754E+00 rms(broyden)= 0.37753E+00
rms(prec ) = 0.40708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
17.3757 2.7383 2.7383 1.9195 1.7732 1.7732 1.3723 1.3723 0.8732 0.8732
0.6910 0.6910 0.5807 0.5807 0.6083 0.6083 0.5766 0.4586 0.4586 0.1224
0.3380 0.2881 0.2881 0.3083 0.2844 0.2503 0.2503 0.2459 0.2041 0.1974
0.1931 0.1761 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.32395854
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406577.66674696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36456639
PAW double counting = 63393.64019043 -61771.98521114
entropy T*S EENTRO = 0.00198280
eigenvalues EBANDS = -2242.88005591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.18834592 eV
energy without entropy = -407.19032872 energy(sigma->0) = -407.18900685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12871
total energy-change (2. order) :-0.3593026E+00 (-0.5656371E-02)
number of electron 674.0000011 magnetization 1.5320017
augmentation part 200.0747028 magnetization 1.6607892
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.645745 electrons x Angstroem
Tr[quadrupol] -14374.834132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012199 eV
added-field ion interaction -55.326087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33841E+00 rms(broyden)= 0.33841E+00
rms(prec ) = 0.36736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
18.6850 2.6930 2.6930 1.9056 1.9056 1.9037 1.3869 1.3869 0.9607 0.9607
0.7124 0.7124 0.5805 0.5805 0.6041 0.6041 0.6281 0.4630 0.4630 0.4169
0.1224 0.3399 0.2877 0.2877 0.2990 0.2734 0.2500 0.2500 0.2429 0.2041
0.1974 0.1925 0.1762 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.31405120
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406582.66360141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.93828486
PAW double counting = 63403.54090050 -61782.33089851
entropy T*S EENTRO = 0.00445755
eigenvalues EBANDS = -2232.36381260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.54764847 eV
energy without entropy = -407.55210602 energy(sigma->0) = -407.54913432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.2530322E+00 (-0.1474795E-02)
number of electron 674.0000011 magnetization 1.8265949
augmentation part 200.0948163 magnetization 1.9295543
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.635541 electrons x Angstroem
Tr[quadrupol] -14374.917891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011817 eV
added-field ion interaction -52.555611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32077E+00 rms(broyden)= 0.32077E+00
rms(prec ) = 0.35608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
19.9361 2.6777 2.6777 2.0513 2.0513 1.8654 1.4205 1.4205 1.0332 1.0332
0.7354 0.7354 0.5808 0.5808 0.6570 0.5864 0.5864 0.5584 0.5584 0.4818
0.1224 0.3685 0.2878 0.2878 0.3131 0.2918 0.2511 0.2511 0.2407 0.2407
0.2041 0.1974 0.1926 0.1761 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1301.08491029
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406573.16165102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59699842
PAW double counting = 63416.18435432 -61795.17334965
entropy T*S EENTRO = 0.00357130
eigenvalues EBANDS = -2244.34848430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80068070 eV
energy without entropy = -407.80425200 energy(sigma->0) = -407.80187113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11841
total energy-change (2. order) :-0.1605185E+00 (-0.2487706E-02)
number of electron 674.0000011 magnetization 2.0819247
augmentation part 200.1306189 magnetization 2.0921253
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.589813 electrons x Angstroem
Tr[quadrupol] -14374.477952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010177 eV
added-field ion interaction -47.014385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29084E+00 rms(broyden)= 0.29083E+00
rms(prec ) = 0.32716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
20.3967 2.6155 2.6155 2.1992 2.1992 1.9084 1.3880 1.3880 1.0460 1.0460
0.7525 0.7525 0.5810 0.5810 0.6052 0.6052 0.6517 0.5791 0.5791 0.5249
0.1224 0.3752 0.3239 0.2878 0.2878 0.2989 0.2520 0.2520 0.2483 0.2483
0.2041 0.1974 0.2065 0.1927 0.1761 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.62777577
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406549.08584999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24572468
PAW double counting = 63428.54737071 -61807.78902857
entropy T*S EENTRO = 0.00345715
eigenvalues EBANDS = -2273.52361886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.96119917 eV
energy without entropy = -407.96465632 energy(sigma->0) = -407.96235155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.4470369E-01 (-0.1318339E-02)
number of electron 674.0000011 magnetization 1.9509023
augmentation part 200.1569179 magnetization 1.8882530
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.542691 electrons x Angstroem
Tr[quadrupol] -14373.939456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008616 eV
added-field ion interaction -41.639065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24799E+00 rms(broyden)= 0.24798E+00
rms(prec ) = 0.27500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
20.8871 2.5111 2.5111 2.5130 2.5130 2.0798 1.3039 1.3039 0.9997 0.9997
0.7733 0.7733 0.5810 0.5810 0.6368 0.6368 0.6786 0.6786 0.5388 0.5388
0.4012 0.4012 0.1224 0.2879 0.2879 0.3148 0.2817 0.2489 0.2489 0.2574
0.2423 0.2041 0.1974 0.1928 0.1761 0.1664 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.00465701
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406526.95071938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03276278
PAW double counting = 63437.69129480 -61817.12793393
entropy T*S EENTRO = 0.00126598
eigenvalues EBANDS = -2300.67020005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.00590286 eV
energy without entropy = -408.00716883 energy(sigma->0) = -408.00632485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.1291709E+00 (-0.1395694E-02)
number of electron 674.0000011 magnetization 1.8072625
augmentation part 200.1874407 magnetization 1.7469317
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.473251 electrons x Angstroem
Tr[quadrupol] -14373.184747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006552 eV
added-field ion interaction -34.899134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21652E+00 rms(broyden)= 0.21652E+00
rms(prec ) = 0.23959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
21.1591 2.7485 2.7485 2.4650 2.4650 2.1749 1.2893 1.2893 0.9674 0.9674
0.8180 0.8180 0.5809 0.5809 0.6779 0.6779 0.6614 0.6614 0.6327 0.4788
0.4389 0.4389 0.1224 0.3491 0.2878 0.2878 0.2976 0.2976 0.2508 0.2508
0.2430 0.2395 0.2041 0.1974 0.1927 0.1761 0.1666 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.74665122
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406498.76361320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.73987781
PAW double counting = 63432.34031772 -61811.83273403
entropy T*S EENTRO = 0.00143941
eigenvalues EBANDS = -2335.37998263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.13507377 eV
energy without entropy = -408.13651318 energy(sigma->0) = -408.13555357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.1126435E+00 (-0.9913748E-03)
number of electron 674.0000011 magnetization 1.5651581
augmentation part 200.2148341 magnetization 1.5122958
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.399976 electrons x Angstroem
Tr[quadrupol] -14372.373083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004680 eV
added-field ion interaction -28.302179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19375E+00 rms(broyden)= 0.19375E+00
rms(prec ) = 0.21629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
21.4848 3.0170 3.0170 2.4417 2.4417 2.1974 1.3013 1.3013 1.2081 1.2081
0.9011 0.9011 0.7068 0.7068 0.5808 0.5808 0.6438 0.5790 0.5790 0.5474
0.5240 0.5240 0.3820 0.1224 0.2878 0.2878 0.3189 0.2966 0.2743 0.2502
0.2502 0.2451 0.2394 0.2041 0.1974 0.1926 0.1761 0.1665 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.34547831
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406471.93436977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.50132417
PAW double counting = 63424.56887068 -61804.06010237
entropy T*S EENTRO = 0.00148697
eigenvalues EBANDS = -2368.68337521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.24771727 eV
energy without entropy = -408.24920424 energy(sigma->0) = -408.24821293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12213
total energy-change (2. order) :-0.1367979E+00 (-0.1526986E-02)
number of electron 674.0000011 magnetization 1.5217343
augmentation part 200.2524571 magnetization 1.4803148
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.295935 electrons x Angstroem
Tr[quadrupol] -14371.080685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002562 eV
added-field ion interaction -20.057308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16018E+00 rms(broyden)= 0.16016E+00
rms(prec ) = 0.18131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
21.5324 3.3976 3.3976 2.4367 2.4367 2.1080 1.3223 1.3223 1.3731 1.3731
0.9251 0.9251 0.7226 0.7226 0.5809 0.5809 0.6663 0.6663 0.6001 0.6001
0.5027 0.5027 0.4334 0.1224 0.3629 0.2878 0.2878 0.3134 0.2851 0.2766
0.2504 0.2504 0.2439 0.2373 0.2041 0.1974 0.1926 0.1761 0.1662 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.59246768
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406434.50579260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21607892
PAW double counting = 63419.47599345 -61799.00680222
entropy T*S EENTRO = 0.00161623
eigenvalues EBANDS = -2414.17104655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.38451515 eV
energy without entropy = -408.38613138 energy(sigma->0) = -408.38505389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12866
total energy-change (2. order) :-0.1126306E+00 (-0.2041841E-02)
number of electron 674.0000011 magnetization 1.4453864
augmentation part 200.2949234 magnetization 1.3584222
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.159884 electrons x Angstroem
Tr[quadrupol] -14369.264479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000748 eV
added-field ion interaction -9.882233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10646E+00 rms(broyden)= 0.10639E+00
rms(prec ) = 0.11921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3466
21.5631 3.9660 3.9660 2.4554 2.4554 1.7268 1.6560 1.6560 1.3357 1.3357
0.9336 0.9336 0.9199 0.7235 0.7235 0.5809 0.5809 0.6082 0.6082 0.6373
0.5063 0.5063 0.4731 0.3797 0.1224 0.3355 0.2878 0.2878 0.3027 0.2926
0.2647 0.2504 0.2504 0.2443 0.2370 0.2041 0.1974 0.1926 0.1761 0.1662
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.76935642
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406386.32138459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93262538
PAW double counting = 63424.46582579 -61804.12566433
entropy T*S EENTRO = 0.00220457
eigenvalues EBANDS = -2472.23307892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49714574 eV
energy without entropy = -408.49935032 energy(sigma->0) = -408.49788060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13845
total energy-change (2. order) :-0.3918340E+00 (-0.3338754E-02)
number of electron 674.0000011 magnetization 1.3405209
augmentation part 200.8407865 magnetization 1.1413520
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.046185 electrons x Angstroem
Tr[quadrupol] -14366.384359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 2.441249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95592E+00 rms(broyden)= 0.95055E+00
rms(prec ) = 0.10605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3146
21.5830 3.9154 3.9154 2.4503 2.4503 1.8085 1.8085 1.5264 1.3262 1.3262
0.9341 0.9341 0.8872 0.7219 0.7219 0.5809 0.5809 0.6074 0.6074 0.6134
0.5067 0.5067 0.4750 0.3810 0.1224 0.0687 0.3372 0.2878 0.2878 0.3030
0.2895 0.2681 0.2500 0.2500 0.2424 0.2369 0.2041 0.1974 0.1926 0.1761
0.1662 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09352481
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406315.20857473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55381031
PAW double counting = 63430.23357378 -61810.08393758
entropy T*S EENTRO = 0.00292178
eigenvalues EBANDS = -2555.49326804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.88897973 eV
energy without entropy = -408.89190151 energy(sigma->0) = -408.88995365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11140
total energy-change (2. order) : 0.5793839E+00 (-0.9440915E-03)
number of electron 674.0000011 magnetization 1.2814628
augmentation part 200.7078878 magnetization 1.4873251
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.026705 electrons x Angstroem
Tr[quadrupol] -14366.535788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 1.411594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72642E+00 rms(broyden)= 0.72600E+00
rms(prec ) = 0.80474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
21.5827 3.9164 3.9164 2.4504 2.4504 1.8155 1.8155 1.5211 1.3262 1.3262
0.9342 0.9342 0.8866 0.7220 0.7220 0.5809 0.5809 0.6077 0.6077 0.6130
0.5066 0.5066 0.4750 0.3809 0.0104 0.1224 0.3369 0.2878 0.2878 0.0607
0.3028 0.2897 0.2680 0.2500 0.2500 0.2424 0.2369 0.2041 0.1974 0.1926
0.1761 0.1662 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.06391047
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406319.42691387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98476259
PAW double counting = 63433.87861794 -61813.72691334
entropy T*S EENTRO = -0.00374921
eigenvalues EBANDS = -2550.09228033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.30959581 eV
energy without entropy = -408.30584660 energy(sigma->0) = -408.30834607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.7940838E-01 (-0.2129796E-03)
number of electron 674.0000011 magnetization 1.0755242
augmentation part 200.6773836 magnetization 1.4159024
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.036255 electrons x Angstroem
Tr[quadrupol] -14366.394748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.916342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67633E+00 rms(broyden)= 0.67614E+00
rms(prec ) = 0.74605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
21.7035 3.9510 3.9510 2.4577 2.4577 1.8958 1.8958 1.4444 1.3365 1.3365
0.9359 0.9359 0.8787 0.7248 0.7248 0.5809 0.5809 0.6050 0.6050 0.6177
0.5068 0.5068 0.4829 0.2491 0.2491 0.3860 0.1224 0.3455 0.2878 0.2878
0.3025 0.2830 0.2772 0.2499 0.2499 0.2406 0.2360 0.2041 0.1974 0.1926
0.1761 0.1820 0.1662 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56864081
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406315.18010374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93505423
PAW double counting = 63434.24297884 -61814.10724190
entropy T*S EENTRO = -0.00410576
eigenvalues EBANDS = -2554.85719662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.38900419 eV
energy without entropy = -408.38489843 energy(sigma->0) = -408.38763560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11298
total energy-change (2. order) :-0.1528863E+00 (-0.3178746E-03)
number of electron 674.0000011 magnetization 0.3274142
augmentation part 200.7611085 magnetization 0.4818684
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.054616 electrons x Angstroem
Tr[quadrupol] -14366.158836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction 2.560969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79424E+00 rms(broyden)= 0.79405E+00
rms(prec ) = 0.88723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
22.2708 3.0550 3.0550 2.2495 2.2495 1.4784 1.4784 1.2040 1.2040 0.4007
0.4007 0.7754 0.7754 0.8060 0.7326 0.6657 0.6657 0.5209 0.5209 0.5025
0.1152 0.1152 0.3812 0.3812 0.3906 0.3392 0.3092 0.2777 0.2777 0.1753
0.1665 0.1657 0.1893 0.1969 0.2031 0.2803 0.2687 0.2371 0.2444 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21321921
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406309.29546040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.88470018
PAW double counting = 63432.33603072 -61812.20880601
entropy T*S EENTRO = -0.00375170
eigenvalues EBANDS = -2561.48079247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54189051 eV
energy without entropy = -408.53813881 energy(sigma->0) = -408.54063994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13405
total energy-change (2. order) : 0.1636681E+00 (-0.1120081E-02)
number of electron 674.0000011 magnetization 0.1901935
augmentation part 200.5824791 magnetization 1.0047549
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.037813 electrons x Angstroem
Tr[quadrupol] -14367.088708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.885878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57030E+00 rms(broyden)= 0.56865E+00
rms(prec ) = 0.61242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2362
22.3269 3.0513 3.0513 2.2514 2.2514 1.4927 1.4927 1.1945 1.1945 0.5956
0.5956 0.7790 0.7790 0.8445 0.6841 0.6841 0.6987 0.5206 0.5206 0.5203
0.0975 0.0975 0.3778 0.3778 0.3862 0.3460 0.3082 0.2878 0.2878 0.2797
0.2704 0.2460 0.2412 0.2377 0.2149 0.1753 0.1662 0.1664 0.1922 0.1968
0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76641794
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406331.45590031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.04698080
PAW double counting = 63419.28054855 -61798.98589504
entropy T*S EENTRO = 0.00006822
eigenvalues EBANDS = -2535.04341252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.37822241 eV
energy without entropy = -408.37829063 energy(sigma->0) = -408.37824515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12137
total energy-change (2. order) :-0.1843183E+00 (-0.6901749E-03)
number of electron 674.0000011 magnetization -0.8722624
augmentation part 200.5834815 magnetization -0.0407910
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.027821 electrons x Angstroem
Tr[quadrupol] -14366.934425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.387529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55010E+00 rms(broyden)= 0.55002E+00
rms(prec ) = 0.59736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
22.6432 3.0712 3.0712 2.3210 2.3210 1.4967 1.4967 1.1001 1.1001 1.1181
1.1181 0.8803 0.7740 0.7740 0.7028 0.7028 0.6403 0.5224 0.5224 0.5086
0.1265 0.1265 0.2986 0.2986 0.3721 0.3721 0.3863 0.3452 0.1753 0.1657
0.1665 0.1896 0.1970 0.2043 0.3067 0.2721 0.2721 0.2792 0.2792 0.2363
0.2418 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26478625
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406327.89383013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98682141
PAW double counting = 63421.18913712 -61800.90516435
entropy T*S EENTRO = -0.00009269
eigenvalues EBANDS = -2539.21716827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.56254071 eV
energy without entropy = -408.56244803 energy(sigma->0) = -408.56250982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15512
total energy-change (2. order) :-0.3279176E+00 (-0.4895034E-02)
number of electron 674.0000011 magnetization -1.7155163
augmentation part 200.5989151 magnetization -0.6938871
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.001029 electrons x Angstroem
Tr[quadrupol] -14366.440938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.051330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50845E+00 rms(broyden)= 0.50843E+00
rms(prec ) = 0.56582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
22.9108 3.0488 3.0488 2.3844 2.3844 1.5255 1.5255 1.4376 1.4376 0.9963
0.9963 0.8680 0.7447 0.7447 0.7240 0.7240 0.6171 0.5157 0.5157 0.4166
0.4166 0.5147 0.4141 0.4141 0.1193 0.1193 0.3804 0.3440 0.3041 0.3041
0.3058 0.2807 0.2639 0.2559 0.2559 0.2415 0.2366 0.1753 0.2024 0.1969
0.1897 0.1658 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70366744
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406314.33579334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.95764682
PAW double counting = 63415.05020053 -61794.78114907
entropy T*S EENTRO = 0.00013070
eigenvalues EBANDS = -2554.49813134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89045831 eV
energy without entropy = -408.89058901 energy(sigma->0) = -408.89050187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15089
total energy-change (2. order) :-0.1942229E+00 (-0.4805709E-02)
number of electron 674.0000011 magnetization -2.1635064
augmentation part 200.6088255 magnetization -1.0136326
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.013821 electrons x Angstroem
Tr[quadrupol] -14366.099977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.689332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51503E+00 rms(broyden)= 0.51502E+00
rms(prec ) = 0.57484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
23.3817 2.9680 2.9680 2.7060 2.7060 1.8383 1.8383 1.3875 1.3875 1.1317
1.1317 0.9321 0.6454 0.6454 0.7620 0.7620 0.6479 0.6479 0.5096 0.5096
0.5211 0.4975 0.3969 0.3969 0.1118 0.1118 0.4161 0.3507 0.3432 0.3432
0.1754 0.1658 0.1664 0.1898 0.1969 0.2026 0.3063 0.2844 0.2651 0.2651
0.2761 0.2368 0.2416 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34166415
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406304.93880417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98071535
PAW double counting = 63409.43037554 -61789.15884694
entropy T*S EENTRO = 0.00027188
eigenvalues EBANDS = -2564.75302697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08468121 eV
energy without entropy = -409.08495309 energy(sigma->0) = -409.08477184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14269
total energy-change (2. order) :-0.8862835E-01 (-0.3088253E-02)
number of electron 674.0000011 magnetization -2.2215082
augmentation part 200.6134973 magnetization -1.0431390
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.023175 electrons x Angstroem
Tr[quadrupol] -14365.743788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.155832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55618E+00 rms(broyden)= 0.55617E+00
rms(prec ) = 0.61233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
16.8280 3.1701 3.1701 2.2354 1.5815 1.5815 1.3671 1.3671 1.0930 1.0930
0.6179 0.6179 0.8328 0.8328 0.8357 0.7066 0.7066 0.4839 0.4839 0.0971
0.0971 0.4163 0.4163 0.3593 0.2942 0.2942 0.3140 0.3140 0.1659 0.1665
0.1754 0.2934 0.2493 0.2493 0.1932 0.1980 0.2663 0.2459 0.2349 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80815445
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406296.75963120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98346771
PAW double counting = 63406.53869218 -61786.26485614
entropy T*S EENTRO = 0.00033504
eigenvalues EBANDS = -2573.49244153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17330956 eV
energy without entropy = -409.17364460 energy(sigma->0) = -409.17342124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14559
total energy-change (2. order) :-0.1019566E+00 (-0.2816410E-02)
number of electron 674.0000011 magnetization -2.1101345
augmentation part 200.6125203 magnetization -1.0210252
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.056990 electrons x Angstroem
Tr[quadrupol] -14364.897470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction 2.672309 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61638E+00 rms(broyden)= 0.61638E+00
rms(prec ) = 0.66518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
19.1421 2.9248 2.9248 2.1725 1.6308 1.6308 1.4686 1.4686 1.0916 1.0916
0.6760 0.6760 0.8864 0.8864 0.8549 0.7415 0.7415 0.5290 0.5290 0.5264
0.1001 0.1001 0.4392 0.3662 0.3470 0.2867 0.2867 0.1659 0.1665 0.1754
0.3161 0.1937 0.1981 0.2907 0.2907 0.2478 0.2478 0.2579 0.2438 0.2353
0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32455130
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406278.54487749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.87866203
PAW double counting = 63406.19702183 -61785.90993884
entropy T*S EENTRO = 0.00005214
eigenvalues EBANDS = -2593.23370705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27526613 eV
energy without entropy = -409.27531828 energy(sigma->0) = -409.27528351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12439
total energy-change (2. order) : 0.6997926E-01 (-0.5990731E-03)
number of electron 674.0000011 magnetization -2.1626350
augmentation part 200.6039536 magnetization -1.1385956
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.031356 electrons x Angstroem
Tr[quadrupol] -14365.005253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.470294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61914E+00 rms(broyden)= 0.61914E+00
rms(prec ) = 0.66500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
20.3586 2.9111 2.9111 2.1909 1.6449 1.6449 1.5255 1.5255 0.9996 0.9996
1.0140 1.0140 1.0032 0.6594 0.6594 0.7624 0.7624 0.6149 0.6149 0.4665
0.0991 0.0991 0.4093 0.4093 0.3604 0.3604 0.3057 0.3057 0.3136 0.1659
0.1665 0.1755 0.1940 0.1978 0.2844 0.2382 0.2382 0.2319 0.2469 0.2469
0.2360 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12260258
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406283.01038381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84901483
PAW double counting = 63409.88680806 -61789.60906467
entropy T*S EENTRO = -0.00010625
eigenvalues EBANDS = -2587.45712755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20528687 eV
energy without entropy = -409.20518062 energy(sigma->0) = -409.20525145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11075
total energy-change (2. order) : 0.5522663E-02 (-0.1364534E-03)
number of electron 674.0000011 magnetization -2.3268024
augmentation part 200.5992754 magnetization -1.3040886
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.020775 electrons x Angstroem
Tr[quadrupol] -14365.088953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.974143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61491E+00 rms(broyden)= 0.61491E+00
rms(prec ) = 0.66014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2043
21.2789 2.8473 2.8473 1.8392 1.8392 2.1892 1.5913 1.5913 1.3770 0.6311
0.6311 0.9700 0.9700 0.9173 0.9173 0.8096 0.8096 0.6559 0.6559 0.1012
0.1012 0.4306 0.4306 0.4455 0.3774 0.3774 0.3119 0.3119 0.3145 0.3145
0.1660 0.1665 0.1756 0.1940 0.1978 0.2318 0.2318 0.2893 0.2516 0.2348
0.2373 0.2454 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62646786
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406285.42961269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80907360
PAW double counting = 63411.67533093 -61791.39450015
entropy T*S EENTRO = -0.00011553
eigenvalues EBANDS = -2584.49937818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.19976421 eV
energy without entropy = -409.19964867 energy(sigma->0) = -409.19972570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12163
total energy-change (2. order) : 0.1104173E-01 (-0.2780222E-03)
number of electron 674.0000011 magnetization -2.1224006
augmentation part 200.5930334 magnetization -1.0786288
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.001826 electrons x Angstroem
Tr[quadrupol] -14365.258188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.085637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60809E+00 rms(broyden)= 0.60809E+00
rms(prec ) = 0.65270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
21.0346 2.7983 2.7983 2.0833 2.0833 2.1169 2.1169 1.4815 1.2419 1.2419
0.9213 0.9213 0.6658 0.6658 0.9133 0.7977 0.7977 0.6960 0.6960 0.5418
0.5418 0.0895 0.0895 0.4363 0.4363 0.3609 0.3609 0.2937 0.2937 0.1659
0.1664 0.1754 0.3215 0.3123 0.1941 0.1978 0.2496 0.2496 0.2862 0.2789
0.2488 0.2474 0.2355 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73797487
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406289.60136792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74217851
PAW double counting = 63415.29915343 -61795.01698293
entropy T*S EENTRO = -0.00008841
eigenvalues EBANDS = -2579.36255997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18872248 eV
energy without entropy = -409.18863407 energy(sigma->0) = -409.18869301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13433
total energy-change (2. order) : 0.3480194E-01 (-0.6099178E-03)
number of electron 674.0000011 magnetization -1.9068723
augmentation part 200.5820093 magnetization -0.9136042
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.020711 electrons x Angstroem
Tr[quadrupol] -14365.437976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.971157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57164E+00 rms(broyden)= 0.57164E+00
rms(prec ) = 0.61532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
16.0148 2.3306 2.3306 1.7488 1.7488 1.8194 1.8194 1.4758 1.4758 0.8941
0.8941 1.0164 0.7997 0.7997 0.7470 0.7470 0.6079 0.6079 0.4678 0.4678
0.0895 0.0895 0.3739 0.3739 0.3806 0.1754 0.1664 0.1659 0.1952 0.2011
0.3241 0.2813 0.2813 0.2360 0.2429 0.2461 0.2623 0.3059 0.2987 0.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68116832
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406295.46769827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66314809
PAW double counting = 63423.39398361 -61803.11339038
entropy T*S EENTRO = -0.00010717
eigenvalues EBANDS = -2572.32399468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15392054 eV
energy without entropy = -409.15381337 energy(sigma->0) = -409.15388482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14325
total energy-change (2. order) : 0.6697307E-01 (-0.8503494E-03)
number of electron 674.0000011 magnetization -1.9326242
augmentation part 200.5650725 magnetization -0.9995417
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.055121 electrons x Angstroem
Tr[quadrupol] -14365.714210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction -2.749111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53671E+00 rms(broyden)= 0.53671E+00
rms(prec ) = 0.57819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
16.1131 2.5243 2.5243 2.0787 2.0787 1.6543 1.6543 1.6397 1.6397 1.0705
1.0705 0.9956 0.7564 0.7564 0.7678 0.7678 0.6808 0.6033 0.4943 0.4943
0.0862 0.0862 0.3828 0.3828 0.3866 0.3480 0.1753 0.1664 0.1659 0.1952
0.2009 0.2827 0.2827 0.2358 0.2431 0.2470 0.2632 0.2838 0.3164 0.2986
0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90313800
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406304.85804995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58959534
PAW double counting = 63436.80504648 -61816.53803666
entropy T*S EENTRO = -0.00026359
eigenvalues EBANDS = -2561.00134704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.08694748 eV
energy without entropy = -409.08668388 energy(sigma->0) = -409.08685961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14369
total energy-change (2. order) : 0.6910430E-01 (-0.9045442E-03)
number of electron 674.0000011 magnetization -1.7755189
augmentation part 200.5475558 magnetization -0.8630405
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.097733 electrons x Angstroem
Tr[quadrupol] -14366.066265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000279 eV
added-field ion interaction -5.165945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53225E+00 rms(broyden)= 0.53225E+00
rms(prec ) = 0.57079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
16.2945 2.8708 2.8708 2.5334 2.5334 1.5471 1.5471 1.8424 1.3674 1.1520
1.1520 0.9969 0.7582 0.7582 0.7511 0.7511 0.7280 0.6196 0.4448 0.4448
0.0964 0.0964 0.4303 0.3953 0.3516 0.3516 0.3466 0.3294 0.1663 0.1656
0.1753 0.2570 0.2570 0.1999 0.1965 0.3038 0.2901 0.2774 0.2621 0.2450
0.2450 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48611342
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406315.32580983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52557997
PAW double counting = 63451.17005021 -61830.90332867
entropy T*S EENTRO = -0.00031267
eigenvalues EBANDS = -2547.98310556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01784317 eV
energy without entropy = -409.01753050 energy(sigma->0) = -409.01773895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15064
total energy-change (2. order) : 0.6361246E-01 (-0.1344019E-02)
number of electron 674.0000011 magnetization -1.8013979
augmentation part 200.5267215 magnetization -0.9426624
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.142352 electrons x Angstroem
Tr[quadrupol] -14366.190687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000593 eV
added-field ion interaction -12.196412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49678E+00 rms(broyden)= 0.49678E+00
rms(prec ) = 0.53161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
16.8601 4.2211 2.7791 2.7791 2.5952 1.6945 1.6945 1.7895 1.4186 1.0836
1.0836 1.0310 0.7523 0.7523 0.8025 0.7510 0.7510 0.6168 0.4966 0.1475
0.1475 0.4123 0.4123 0.3998 0.3827 0.3534 0.3534 0.1277 0.3294 0.1663
0.1663 0.1753 0.1912 0.1992 0.3048 0.2443 0.2443 0.2891 0.2891 0.2619
0.2452 0.2452 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.45533245
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406326.64449625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41400697
PAW double counting = 63468.09910361 -61847.82707861
entropy T*S EENTRO = -0.00038653
eigenvalues EBANDS = -2529.46368230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.95423071 eV
energy without entropy = -408.95384418 energy(sigma->0) = -408.95410186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13775
total energy-change (2. order) : 0.5189730E-01 (-0.5852364E-03)
number of electron 674.0000011 magnetization -1.7809107
augmentation part 200.5153431 magnetization -0.9313261
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.177989 electrons x Angstroem
Tr[quadrupol] -14366.234399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000927 eV
added-field ion interaction -17.905028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48483E+00 rms(broyden)= 0.48482E+00
rms(prec ) = 0.51676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
16.9141 4.9435 2.8249 2.8249 2.7267 1.7495 1.7495 1.8140 1.4232 0.9798
0.9798 1.0350 0.6264 0.6264 0.8425 0.7562 0.7562 0.7482 0.7482 0.6151
0.5316 0.5316 0.0606 0.0981 0.3563 0.3563 0.3777 0.3551 0.1661 0.1661
0.1753 0.1930 0.2000 0.3227 0.2315 0.2391 0.2414 0.2470 0.2649 0.2829
0.2829 0.2926 0.2926 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.74638281
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406334.56491505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35798525
PAW double counting = 63476.74610724 -61856.46781479
entropy T*S EENTRO = -0.00043408
eigenvalues EBANDS = -2515.73261473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90233341 eV
energy without entropy = -408.90189933 energy(sigma->0) = -408.90218872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13413
total energy-change (2. order) : 0.4893209E-01 (-0.4617327E-03)
number of electron 674.0000011 magnetization -1.7058848
augmentation part 200.5043665 magnetization -0.8663944
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.207016 electrons x Angstroem
Tr[quadrupol] -14366.338744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction -22.678023 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46683E+00 rms(broyden)= 0.46683E+00
rms(prec ) = 0.49641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
11.9306 4.0661 4.0661 2.7115 2.7115 2.1487 1.6768 1.1358 1.1358 1.3497
0.9501 0.8424 0.8424 0.6606 0.6606 0.6634 0.6277 0.5802 0.0396 0.4178
0.4178 0.1117 0.4478 0.4076 0.4076 0.3848 0.1663 0.1663 0.1818 0.1935
0.3336 0.2086 0.3080 0.2366 0.2489 0.2786 0.2786 0.2813 0.2778 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.97306093
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406341.73067759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30891001
PAW double counting = 63485.21505464 -61864.92992615
entropy T*S EENTRO = -0.00043678
eigenvalues EBANDS = -2503.70235632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85340132 eV
energy without entropy = -408.85296454 energy(sigma->0) = -408.85325573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14772
total energy-change (2. order) : 0.5893751E-01 (-0.9456953E-03)
number of electron 674.0000011 magnetization -1.6545707
augmentation part 200.4899609 magnetization -0.8420424
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.240092 electrons x Angstroem
Tr[quadrupol] -14366.514948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001686 eV
added-field ion interaction -25.584974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43005E+00 rms(broyden)= 0.43005E+00
rms(prec ) = 0.45651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
12.2390 3.9988 3.9988 2.8967 2.8967 2.1608 1.7194 1.1147 1.1147 1.3529
0.9529 0.8411 0.8411 0.6583 0.6583 0.6796 0.6245 0.0327 0.5839 0.5054
0.4465 0.4465 0.4102 0.4102 0.1226 0.3831 0.1665 0.1668 0.1818 0.1934
0.2085 0.3324 0.3264 0.3109 0.2365 0.2494 0.2822 0.2822 0.2652 0.2810
0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.06567718
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406349.18340881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.22907245
PAW double counting = 63495.44732464 -61875.14414783
entropy T*S EENTRO = -0.00041478
eigenvalues EBANDS = -2493.22153659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79446381 eV
energy without entropy = -408.79404904 energy(sigma->0) = -408.79432555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13463
total energy-change (2. order) : 0.3767161E-01 (-0.4216087E-03)
number of electron 674.0000011 magnetization -1.6962386
augmentation part 200.4743298 magnetization -0.9055334
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.263692 electrons x Angstroem
Tr[quadrupol] -14366.679081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002034 eV
added-field ion interaction -28.099861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40322E+00 rms(broyden)= 0.40321E+00
rms(prec ) = 0.42702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
12.2736 3.8854 3.8854 2.8853 2.8853 2.1658 1.7532 1.1130 1.1130 1.3430
0.9317 0.8213 0.8213 0.6656 0.6656 0.0873 0.6262 0.5815 0.5815 0.5511
0.5349 0.1115 0.1115 0.4107 0.4107 0.4197 0.3708 0.1661 0.1661 0.1817
0.1927 0.2084 0.3321 0.3260 0.3103 0.2672 0.2672 0.2856 0.2856 0.2366
0.2486 0.2654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.55044228
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406355.85346007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19680889
PAW double counting = 63502.26654930 -61881.95759912
entropy T*S EENTRO = -0.00020554
eigenvalues EBANDS = -2483.97229789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75679220 eV
energy without entropy = -408.75658666 energy(sigma->0) = -408.75672369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10375
total energy-change (2. order) :-0.6384272E-02 (-0.4310445E-04)
number of electron 674.0000011 magnetization -1.6783771
augmentation part 200.4803605 magnetization -0.8734841
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.257322 electrons x Angstroem
Tr[quadrupol] -14366.635640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001937 eV
added-field ion interaction -27.421091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41332E+00 rms(broyden)= 0.41332E+00
rms(prec ) = 0.43814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0714
12.0907 3.2923 3.2923 2.7448 2.7448 2.1848 1.7490 1.2111 1.2111 1.0233
1.0233 1.3386 0.9771 0.9771 0.7008 0.7008 0.6810 0.6810 0.0289 0.5741
0.5741 0.0895 0.4344 0.4344 0.4416 0.4416 0.3805 0.1661 0.1661 0.1808
0.1928 0.3511 0.2095 0.3299 0.3113 0.3043 0.2364 0.2514 0.2514 0.2621
0.2805 0.2805 0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.22930976
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406353.97612018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21056934
PAW double counting = 63500.17636035 -61879.86993610
entropy T*S EENTRO = -0.00035452
eigenvalues EBANDS = -2486.54597507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76317647 eV
energy without entropy = -408.76282195 energy(sigma->0) = -408.76305830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9807
total energy-change (2. order) :-0.2736985E-02 (-0.1753494E-04)
number of electron 674.0000011 magnetization -1.6555310
augmentation part 200.4805269 magnetization -0.8498831
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.256130 electrons x Angstroem
Tr[quadrupol] -14366.761652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001919 eV
added-field ion interaction -24.237245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40675E+00 rms(broyden)= 0.40675E+00
rms(prec ) = 0.43177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
12.0787 3.0820 3.0820 3.1497 3.1497 2.2759 1.5699 1.5699 1.6903 1.1029
1.1029 1.4209 1.0117 1.0117 0.7076 0.7076 0.6915 0.6915 0.5901 0.5901
0.0301 0.4658 0.4658 0.4156 0.4156 0.0931 0.3871 0.3675 0.1661 0.1661
0.1799 0.1847 0.1934 0.2133 0.3308 0.3140 0.2368 0.3063 0.2509 0.2848
0.2848 0.2662 0.2662 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.41317365
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406354.14971305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21001542
PAW double counting = 63498.15402151 -61877.85205373
entropy T*S EENTRO = -0.00031213
eigenvalues EBANDS = -2489.55401506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.76591346 eV
energy without entropy = -408.76560132 energy(sigma->0) = -408.76580941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) : 0.8888014E-02 (-0.2236541E-04)
number of electron 674.0000011 magnetization -1.5276501
augmentation part 200.4770324 magnetization -0.7303712
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.260951 electrons x Angstroem
Tr[quadrupol] -14366.890278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001992 eV
added-field ion interaction -23.136350 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40186E+00 rms(broyden)= 0.40186E+00
rms(prec ) = 0.42596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
9.6997 5.0502 3.5137 3.5137 1.9625 1.5903 1.5903 1.5602 1.5602 1.5783
0.8817 0.8817 0.5051 0.5051 0.7710 0.6392 0.6392 0.5519 0.5519 0.5500
0.0162 0.4476 0.0870 0.3653 0.3335 0.3335 0.3384 0.1651 0.1662 0.1839
0.3154 0.2063 0.2105 0.2870 0.2870 0.2434 0.2434 0.2704 0.2385 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.51399546
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406355.34872685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20362321
PAW double counting = 63498.06528445 -61877.76523945
entropy T*S EENTRO = -0.00020658
eigenvalues EBANDS = -2489.43872563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75702544 eV
energy without entropy = -408.75681886 energy(sigma->0) = -408.75695658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13403
total energy-change (2. order) :-0.9443876E-03 (-0.1711287E-03)
number of electron 674.0000011 magnetization -1.5273324
augmentation part 200.4619243 magnetization -0.7759460
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.263186 electrons x Angstroem
Tr[quadrupol] -14366.725213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002026 eV
added-field ion interaction -27.260744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37607E+00 rms(broyden)= 0.37605E+00
rms(prec ) = 0.39769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
9.7193 4.9181 3.4248 3.4248 1.9575 1.6035 1.6035 1.5862 1.5862 1.5786
0.8813 0.8813 0.7826 0.5024 0.5024 0.6383 0.6383 0.5793 0.5793 0.0195
0.4775 0.4551 0.0823 0.3670 0.3364 0.3364 0.3423 0.1589 0.1636 0.1661
0.1805 0.1964 0.2105 0.3155 0.2941 0.2382 0.2696 0.2696 0.2519 0.2767
0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.38956762
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406356.74039955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18716445
PAW double counting = 63498.74033787 -61878.43476443
entropy T*S EENTRO = 0.00036484
eigenvalues EBANDS = -2483.91321058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75796983 eV
energy without entropy = -408.75833467 energy(sigma->0) = -408.75809144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10544
total energy-change (2. order) : 0.5896260E-02 (-0.2048782E-04)
number of electron 674.0000011 magnetization -1.5282304
augmentation part 200.4522846 magnetization -0.8041756
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.264348 electrons x Angstroem
Tr[quadrupol] -14366.655195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002044 eV
added-field ion interaction -28.958552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37295E+00 rms(broyden)= 0.37293E+00
rms(prec ) = 0.39195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
10.0560 5.3366 2.3128 2.3128 1.7189 1.7189 1.9542 1.5599 1.5599 1.5872
0.4907 0.8760 0.8760 0.5024 0.5024 0.7932 0.6189 0.6189 0.5995 0.5995
0.0179 0.0853 0.4787 0.4612 0.1647 0.1662 0.1729 0.1801 0.1962 0.3507
0.3507 0.2158 0.3166 0.3166 0.3168 0.3005 0.3005 0.2382 0.2841 0.2638
0.2638 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.69174133
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406357.05290886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18323770
PAW double counting = 63498.75805021 -61878.45478518
entropy T*S EENTRO = -0.00019615
eigenvalues EBANDS = -2481.89018256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75207357 eV
energy without entropy = -408.75187742 energy(sigma->0) = -408.75200819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9275
total energy-change (2. order) : 0.8735222E-02 (-0.1575813E-04)
number of electron 674.0000011 magnetization -1.4362419
augmentation part 200.4527419 magnetization -0.7103309
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.266112 electrons x Angstroem
Tr[quadrupol] -14366.620616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002072 eV
added-field ion interaction -29.945758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37648E+00 rms(broyden)= 0.37648E+00
rms(prec ) = 0.39574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
9.8322 5.4279 2.7355 2.7355 1.9889 1.7141 1.7141 1.5263 1.5263 1.5970
0.8970 0.8970 0.8760 0.8760 0.7931 0.6491 0.6491 0.2763 0.2763 0.5922
0.5322 0.5322 0.0489 0.4387 0.0972 0.3493 0.3493 0.1648 0.1662 0.1740
0.1822 0.1963 0.3056 0.3056 0.2168 0.3297 0.3020 0.3020 0.2382 0.2836
0.2695 0.2632 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.70450811
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406357.70073472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18921987
PAW double counting = 63499.55245982 -61879.24752143
entropy T*S EENTRO = -0.00008523
eigenvalues EBANDS = -2480.25415470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74333835 eV
energy without entropy = -408.74325311 energy(sigma->0) = -408.74330994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13097
total energy-change (2. order) :-0.2688372E-01 (-0.2286890E-03)
number of electron 674.0000011 magnetization -1.4336274
augmentation part 200.3219008 magnetization -1.1206368
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 -0.266143 electrons x Angstroem
Tr[quadrupol] -14366.555900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002072 eV
added-field ion interaction -30.743293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48236E+00 rms(broyden)= 0.48117E+00
rms(prec ) = 0.48125E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
9.9281 5.2750 2.6884 2.6884 1.9719 1.7655 1.7655 1.6545 1.5305 1.5305
0.8342 0.8342 0.8790 0.8790 0.7935 0.6560 0.6560 0.3140 0.3140 0.6022
0.5652 0.5652 0.0311 0.0323 0.4262 0.3905 0.1154 0.3224 0.3224 0.3249
0.3249 0.1636 0.1663 0.1735 0.1883 0.1967 0.2101 0.2902 0.2902 0.2690
0.2413 0.2491 0.2491 0.2538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.90697218
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406357.76766507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15717631
PAW double counting = 63501.31412309 -61881.01597048
entropy T*S EENTRO = -0.00502346
eigenvalues EBANDS = -2479.37280457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77022206 eV
energy without entropy = -408.76519861 energy(sigma->0) = -408.76854758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15095
total energy-change (2. order) : 0.1212209E+00 (-0.5826545E-03)
number of electron 674.0000011 magnetization -1.4817277
augmentation part 200.3504595 magnetization -1.0873546
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.264830 electrons x Angstroem
Tr[quadrupol] -14366.785249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002052 eV
added-field ion interaction -25.850747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43796E+00 rms(broyden)= 0.43796E+00
rms(prec ) = 0.43886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8079
5.5188 2.5919 2.3689 2.3689 1.6299 1.6299 1.6645 1.5309 1.3964 0.9928
0.9928 0.3328 0.3328 0.0695 0.0695 0.7559 0.6540 0.6540 0.6836 0.6623
0.0201 0.5360 0.5110 0.3779 0.1649 0.1649 0.1749 0.1880 0.3307 0.3307
0.3136 0.3136 0.2140 0.2416 0.2416 0.2346 0.2346 0.2719 0.2719 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.79953911
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406357.20483122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25537775
PAW double counting = 63500.95287090 -61880.65510314
entropy T*S EENTRO = -0.00525305
eigenvalues EBANDS = -2484.80457152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.64900121 eV
energy without entropy = -408.64374816 energy(sigma->0) = -408.64725019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15492
total energy-change (2. order) :-0.3962702E-01 (-0.2950070E-03)
number of electron 674.0000011 magnetization -1.4446587
augmentation part 200.4780339 magnetization -0.6663348
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.239272 electrons x Angstroem
Tr[quadrupol] -14366.821987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001675 eV
added-field ion interaction -19.786423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36328E+00 rms(broyden)= 0.36203E+00
rms(prec ) = 0.38825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8215
5.6376 2.5451 2.5451 2.5261 1.7556 1.7556 1.6591 1.5276 1.4032 1.0038
1.0038 0.5144 0.5144 0.6513 0.6513 0.7513 0.6794 0.6794 0.0580 0.0580
0.5331 0.5096 0.1274 0.1274 0.3710 0.1648 0.1726 0.1804 0.1804 0.3596
0.3287 0.3287 0.2207 0.2346 0.2453 0.2453 0.3055 0.3055 0.2703 0.2703
0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.86423975
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406351.11150610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.27323553
PAW double counting = 63495.48392524 -61875.18882087
entropy T*S EENTRO = 0.00034121
eigenvalues EBANDS = -2497.02301294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.68862823 eV
energy without entropy = -408.68896944 energy(sigma->0) = -408.68874197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15754
total energy-change (2. order) :-0.1034073E+00 (-0.6848353E-03)
number of electron 674.0000011 magnetization -1.3871687
augmentation part 200.3404933 magnetization -1.0071258
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.255179 electrons x Angstroem
Tr[quadrupol] -14366.690583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001905 eV
added-field ion interaction -25.669983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43308E+00 rms(broyden)= 0.43227E+00
rms(prec ) = 0.43294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8227
6.0238 2.8106 2.3926 2.3926 1.6067 1.6067 1.6082 1.5798 1.5798 1.0037
1.0037 0.6571 0.6571 0.7602 0.6614 0.6614 0.6728 0.6728 0.1207 0.1207
0.0691 0.0691 0.5307 0.5100 0.3743 0.1652 0.1693 0.1766 0.1856 0.2985
0.2985 0.3439 0.3439 0.2108 0.3186 0.3186 0.2369 0.2502 0.2757 0.2757
0.2706 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.98044960
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406355.39468063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15720500
PAW double counting = 63500.97759264 -61880.67600751
entropy T*S EENTRO = -0.00527447
eigenvalues EBANDS = -2486.84429014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.79203555 eV
energy without entropy = -408.78676108 energy(sigma->0) = -408.79027740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13680
total energy-change (2. order) : 0.5157182E-01 (-0.3188452E-03)
number of electron 674.0000011 magnetization -1.3800079
augmentation part 200.3020485 magnetization -1.1320327
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.252580 electrons x Angstroem
Tr[quadrupol] -14366.911105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001866 eV
added-field ion interaction -20.886892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49105E+00 rms(broyden)= 0.49078E+00
rms(prec ) = 0.49113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8160
6.0965 2.7937 2.4393 2.4393 1.5058 1.5058 1.7292 1.5526 1.5526 0.7373
0.7373 0.9977 0.9977 0.7513 0.6775 0.6775 0.6536 0.6536 0.1473 0.1473
0.0483 0.0483 0.5443 0.5244 0.3374 0.3374 0.3959 0.3668 0.1663 0.1663
0.1708 0.1840 0.1941 0.3472 0.3298 0.3123 0.2369 0.2524 0.2524 0.2617
0.2617 0.2781 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.76357923
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406354.98607439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20565046
PAW double counting = 63500.23140218 -61879.93110146
entropy T*S EENTRO = -0.00428992
eigenvalues EBANDS = -2492.03259977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.74046373 eV
energy without entropy = -408.73617381 energy(sigma->0) = -408.73903375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15149
total energy-change (2. order) : 0.1159332E+00 (-0.4967317E-03)
number of electron 674.0000011 magnetization -1.3820526
augmentation part 200.3161609 magnetization -1.0963980
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.250094 electrons x Angstroem
Tr[quadrupol] -14366.988383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001830 eV
added-field ion interaction -18.442742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46465E+00 rms(broyden)= 0.46465E+00
rms(prec ) = 0.46475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
5.8838 3.0310 2.3642 2.3642 1.8313 1.8313 1.7334 1.5217 1.5217 0.4727
0.9988 0.9988 0.1159 0.6915 0.6915 0.7529 0.3886 0.3886 0.6470 0.6470
0.0105 0.5784 0.4549 0.4549 0.5202 0.1049 0.3942 0.3650 0.1657 0.1657
0.1636 0.1720 0.3404 0.2043 0.2043 0.3292 0.3136 0.2865 0.2865 0.2362
0.2414 0.2615 0.2615 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.20776598
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406354.32233074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30179727
PAW double counting = 63499.86042029 -61879.56013838
entropy T*S EENTRO = -0.00475872
eigenvalues EBANDS = -2495.12025614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62453051 eV
energy without entropy = -408.61977178 energy(sigma->0) = -408.62294427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7197
total energy-change (2. order) : 0.7999122E-04 (-0.1575581E-05)
number of electron 674.0000011 magnetization -1.3998987
augmentation part 200.3163654 magnetization -1.1120789
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.250300 electrons x Angstroem
Tr[quadrupol] -14367.027378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001833 eV
added-field ion interaction -17.711142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46361E+00 rms(broyden)= 0.46361E+00
rms(prec ) = 0.46370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8079
6.0663 3.3057 1.8084 1.8084 2.0540 2.0540 1.4147 1.3155 1.1010 1.1010
0.3883 0.3883 0.8559 0.1194 0.1194 0.6634 0.6042 0.6042 0.5890 0.0471
0.3334 0.3334 0.4756 0.4756 0.4511 0.3843 0.1567 0.1642 0.1681 0.1954
0.1954 0.3336 0.3147 0.3147 0.2979 0.2979 0.2398 0.2539 0.2614 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.93936333
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406354.41862197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30276513
PAW double counting = 63500.03314363 -61879.73275560
entropy T*S EENTRO = -0.00478643
eigenvalues EBANDS = -2495.75652855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62445052 eV
energy without entropy = -408.61966409 energy(sigma->0) = -408.62285504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) : 0.1305272E-01 (-0.4453871E-04)
number of electron 674.0000011 magnetization -1.3877275
augmentation part 200.4145279 magnetization -0.7978811
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.243178 electrons x Angstroem
Tr[quadrupol] -14366.999797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001730 eV
added-field ion interaction -16.481631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34657E+00 rms(broyden)= 0.34564E+00
rms(prec ) = 0.35627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
6.0346 3.4048 1.8258 1.8258 2.0623 2.0623 1.5587 1.3593 1.0692 1.0692
0.4284 0.4284 0.8602 0.1365 0.1365 0.6580 0.5446 0.5446 0.5879 0.5879
0.3056 0.3056 0.0360 0.4824 0.4824 0.3810 0.3810 0.1610 0.1610 0.1674
0.1795 0.1795 0.3129 0.3129 0.2932 0.2932 0.2421 0.2504 0.2610 0.2658
0.2903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.16897626
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406352.56627631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.31959461
PAW double counting = 63497.38952222 -61877.08216967
entropy T*S EENTRO = -0.00336297
eigenvalues EBANDS = -2498.85065187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.61139780 eV
energy without entropy = -408.60803483 energy(sigma->0) = -408.61027681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15902
total energy-change (2. order) :-0.1772307E+00 (-0.8738019E-03)
number of electron 674.0000011 magnetization -1.3673000
augmentation part 200.4414145 magnetization -0.6950558
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.235752 electrons x Angstroem
Tr[quadrupol] -14366.630392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001626 eV
added-field ion interaction -21.605571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33651E+00 rms(broyden)= 0.33630E+00
rms(prec ) = 0.35417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7962
6.0006 3.3997 2.0984 2.0984 1.6051 1.6051 1.7198 1.3594 0.7619 0.7619
1.0511 1.0511 0.8602 0.2571 0.2571 0.6737 0.5269 0.5269 0.5842 0.5842
0.1612 0.1612 0.0276 0.4812 0.4812 0.3865 0.3865 0.1599 0.1599 0.1654
0.1719 0.1851 0.1851 0.2933 0.2933 0.3180 0.3073 0.3073 0.2677 0.2442
0.2568 0.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.04514106
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406350.47547260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18548072
PAW double counting = 63496.06263123 -61875.75665444
entropy T*S EENTRO = -0.00151098
eigenvalues EBANDS = -2495.86121342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78862847 eV
energy without entropy = -408.78711749 energy(sigma->0) = -408.78812481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.2945142E-01 (-0.8703913E-04)
number of electron 674.0000011 magnetization -1.3413198
augmentation part 200.4116263 magnetization -0.7620114
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.235754 electrons x Angstroem
Tr[quadrupol] -14366.488002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001626 eV
added-field ion interaction -24.419301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33967E+00 rms(broyden)= 0.33964E+00
rms(prec ) = 0.35003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
6.3196 3.4296 2.1179 2.1179 1.5275 1.5275 1.9558 1.3871 1.0330 1.0330
1.0552 1.0552 0.8779 0.3690 0.3690 0.5949 0.5949 0.6212 0.6212 0.1161
0.1161 0.0316 0.5130 0.5130 0.4626 0.4070 0.3822 0.1614 0.1614 0.1631
0.1673 0.1910 0.1910 0.3277 0.3277 0.3150 0.2271 0.3030 0.2927 0.2530
0.2613 0.2613 0.2629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.23141046
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406350.34711314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15688276
PAW double counting = 63496.29626735 -61875.99158071
entropy T*S EENTRO = -0.00352500
eigenvalues EBANDS = -2493.17339156
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.81807990 eV
energy without entropy = -408.81455489 energy(sigma->0) = -408.81690490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9269
total energy-change (2. order) :-0.4634521E-02 (-0.2626619E-04)
number of electron 674.0000011 magnetization -1.2767887
augmentation part 200.3866371 magnetization -0.7812870
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.232589 electrons x Angstroem
Tr[quadrupol] -14366.394063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001583 eV
added-field ion interaction -25.479450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35389E+00 rms(broyden)= 0.35380E+00
rms(prec ) = 0.35913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8378
6.5887 3.0815 3.0815 1.7249 1.7249 2.0530 2.0530 1.4696 1.1275 0.9973
0.9973 0.7978 0.7978 0.4073 0.4073 0.7987 0.7987 0.5945 0.5945 0.1147
0.1147 0.0308 0.5450 0.4951 0.3693 0.3693 0.4440 0.3942 0.1845 0.1845
0.1629 0.1629 0.1621 0.1655 0.3439 0.3439 0.3100 0.3100 0.2347 0.2856
0.2494 0.2591 0.2664 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.17130461
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406349.60596787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14902893
PAW double counting = 63496.00428835 -61875.69958308
entropy T*S EENTRO = -0.00468999
eigenvalues EBANDS = -2492.85006531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.82271442 eV
energy without entropy = -408.81802443 energy(sigma->0) = -408.82115109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12874
total energy-change (2. order) :-0.2768502E-01 (-0.1350925E-03)
number of electron 674.0000011 magnetization -1.1155204
augmentation part 200.3791476 magnetization -0.6592167
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.220276 electrons x Angstroem
Tr[quadrupol] -14366.488029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction -19.530052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34469E+00 rms(broyden)= 0.34466E+00
rms(prec ) = 0.34862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
5.0768 3.1163 3.1163 2.1778 2.1778 1.7508 1.5964 1.2161 1.2161 0.9241
0.9241 0.8485 0.2350 0.2350 0.6207 0.6207 0.4524 0.4524 0.5951 0.5951
0.0253 0.2291 0.2291 0.4872 0.4353 0.1302 0.1580 0.1644 0.1754 0.1754
0.3646 0.3401 0.3203 0.3203 0.3034 0.2835 0.2403 0.2568 0.2568 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.12086579
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406345.95900546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13426807
PAW double counting = 63494.64701881 -61874.34385694
entropy T*S EENTRO = -0.00501768
eigenvalues EBANDS = -2502.45764198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85039944 eV
energy without entropy = -408.84538176 energy(sigma->0) = -408.84872688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13848
total energy-change (2. order) :-0.5421623E-01 (-0.3201145E-03)
number of electron 674.0000011 magnetization -1.0830376
augmentation part 200.2874918 magnetization -0.9382866
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.210132 electrons x Angstroem
Tr[quadrupol] -14366.490432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001292 eV
added-field ion interaction -16.122833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46499E+00 rms(broyden)= 0.46422E+00
rms(prec ) = 0.46556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
4.8220 3.1420 3.1420 2.4700 2.4700 1.7473 1.5883 1.2126 1.2126 0.9213
0.9213 0.7633 0.6174 0.6174 0.6420 0.6420 0.5746 0.4380 0.4380 0.1652
0.1652 0.1788 0.1788 0.0225 0.4707 0.4214 0.1641 0.1683 0.1683 0.1798
0.3424 0.3424 0.2382 0.2382 0.3263 0.2905 0.2699 0.2699 0.2786 0.2543
0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.52821293
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406343.59279569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10925065
PAW double counting = 63494.54129787 -61874.24057855
entropy T*S EENTRO = -0.00269333
eigenvalues EBANDS = -2508.26027949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90461567 eV
energy without entropy = -408.90192233 energy(sigma->0) = -408.90371789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15816
total energy-change (2. order) : 0.1178983E+00 (-0.6603898E-03)
number of electron 674.0000011 magnetization -1.0004427
augmentation part 200.3531246 magnetization -0.6676426
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.198223 electrons x Angstroem
Tr[quadrupol] -14366.497573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001150 eV
added-field ion interaction -12.843349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33978E+00 rms(broyden)= 0.33961E+00
rms(prec ) = 0.34046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
4.2398 3.3505 3.3505 3.1756 3.1756 1.5861 1.5861 1.4201 1.0936 1.0936
1.1193 0.8498 0.8498 0.6104 0.6104 0.4645 0.4645 0.5923 0.5923 0.1764
0.1764 0.1336 0.1336 0.0222 0.4846 0.4209 0.3490 0.3490 0.1792 0.1792
0.1641 0.1690 0.1690 0.3256 0.3055 0.3055 0.2393 0.2393 0.2828 0.2544
0.2544 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.80783960
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406340.48813338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21274471
PAW double counting = 63492.27772075 -61871.98008785
entropy T*S EENTRO = -0.00527851
eigenvalues EBANDS = -2514.62449263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.78671736 eV
energy without entropy = -408.78143886 energy(sigma->0) = -408.78495786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15525
total energy-change (2. order) :-0.1104163E+00 (-0.4595648E-03)
number of electron 674.0000011 magnetization -0.9216010
augmentation part 200.4283810 magnetization -0.3743322
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.179894 electrons x Angstroem
Tr[quadrupol] -14366.374631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction -10.582275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26526E+00 rms(broyden)= 0.26445E+00
rms(prec ) = 0.28033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
4.2264 3.4610 3.4610 3.2216 3.2216 1.7662 1.7662 1.4609 1.1770 1.1770
0.9042 0.9042 0.8967 0.6886 0.6886 0.2250 0.2250 0.6213 0.4670 0.4670
0.1057 0.1057 0.5394 0.5394 0.0233 0.4723 0.3972 0.3627 0.1630 0.1630
0.1629 0.1708 0.1967 0.2194 0.2194 0.3244 0.3154 0.2958 0.2958 0.2780
0.2628 0.2547 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.06911617
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406335.76369068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14888711
PAW double counting = 63488.94723616 -61868.65345351
entropy T*S EENTRO = -0.00355867
eigenvalues EBANDS = -2521.65464019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.89713368 eV
energy without entropy = -408.89357501 energy(sigma->0) = -408.89594745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15368
total energy-change (2. order) :-0.9828761E-01 (-0.4088975E-03)
number of electron 674.0000011 magnetization -0.8420204
augmentation part 200.4301402 magnetization -0.3095074
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.166448 electrons x Angstroem
Tr[quadrupol] -14365.994708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000811 eV
added-field ion interaction -14.757511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25142E+00 rms(broyden)= 0.25139E+00
rms(prec ) = 0.26870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8688
4.2237 3.5798 3.5798 3.2212 3.2212 1.7896 1.7896 1.4366 1.2778 1.2778
0.9137 0.9137 0.7635 0.7635 0.8732 0.3039 0.3039 0.0909 0.0909 0.4612
0.4612 0.6262 0.5543 0.5543 0.0233 0.4946 0.4022 0.3851 0.2339 0.2339
0.1705 0.1705 0.1630 0.1630 0.1638 0.3337 0.3154 0.3116 0.2766 0.2766
0.2702 0.2564 0.2564 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.89401659
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406332.43794974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07508743
PAW double counting = 63487.69581281 -61867.41025750
entropy T*S EENTRO = -0.00371797
eigenvalues EBANDS = -2520.82138285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99542129 eV
energy without entropy = -408.99170332 energy(sigma->0) = -408.99418197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13233
total energy-change (2. order) :-0.3110695E-01 (-0.1553228E-03)
number of electron 674.0000011 magnetization -0.0592550
augmentation part 200.4171559 magnetization 0.4149642
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.155894 electrons x Angstroem
Tr[quadrupol] -14365.757940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000711 eV
added-field ion interaction -16.147501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23414E+00 rms(broyden)= 0.23410E+00
rms(prec ) = 0.24756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
3.3414 2.6733 2.6733 2.2234 2.0386 2.0386 1.6316 1.3769 1.3769 0.9218
0.9218 0.8712 0.8712 0.1584 0.1584 0.6211 0.0157 0.3352 0.3352 0.5221
0.5221 0.4613 0.4613 0.4132 0.2369 0.2369 0.3750 0.3440 0.3440 0.2831
0.2831 0.3067 0.2594 0.2594 0.2460 0.1553 0.1728 0.1662 0.1662 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.50412610
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406329.11800815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05206880
PAW double counting = 63485.80280474 -61865.52227609
entropy T*S EENTRO = -0.00451209
eigenvalues EBANDS = -2522.75370150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02652824 eV
energy without entropy = -409.02201615 energy(sigma->0) = -409.02502421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17631
total energy-change (2. order) :-0.2453278E+00 (-0.1151172E-01)
number of electron 674.0000011 magnetization -0.0847503
augmentation part 200.2522584 magnetization -0.1625442
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.154969 electrons x Angstroem
Tr[quadrupol] -14365.699184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction -15.126932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31841E+00 rms(broyden)= 0.31401E+00
rms(prec ) = 0.32886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
3.4210 2.5431 2.5431 2.2210 2.2210 1.9829 1.6589 1.3832 1.3832 0.9331
0.9331 0.8716 0.8716 0.3655 0.3655 0.1313 0.1313 0.6026 0.5793 0.5793
0.0147 0.4426 0.4426 0.4218 0.1029 0.3741 0.3420 0.3420 0.3044 0.2734
0.2734 0.2301 0.2301 0.2639 0.2470 0.2566 0.1800 0.1616 0.1642 0.1684
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.52470303
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406330.75240127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94730132
PAW double counting = 63491.79665814 -61871.52217278
entropy T*S EENTRO = 0.00016585
eigenvalues EBANDS = -2522.27908029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27185604 eV
energy without entropy = -409.27202190 energy(sigma->0) = -409.27191133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14150
total energy-change (2. order) :-0.3773049E-02 (-0.4650997E-03)
number of electron 674.0000011 magnetization -0.0842123
augmentation part 200.2499806 magnetization -0.1552847
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.161095 electrons x Angstroem
Tr[quadrupol] -14365.823987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000759 eV
added-field ion interaction -14.763570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31948E+00 rms(broyden)= 0.31929E+00
rms(prec ) = 0.33434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7560
3.4666 2.3810 2.3810 2.5046 2.5046 2.0236 1.9227 1.3605 1.3605 0.8784
0.8784 0.8484 0.8484 0.1909 0.6113 0.6113 0.5842 0.3535 0.3535 0.1141
0.1141 0.4380 0.4380 0.0164 0.4233 0.3701 0.3439 0.3439 0.3066 0.2925
0.2673 0.2625 0.2532 0.2532 0.2223 0.2223 0.1662 0.1662 0.1703 0.1703
0.1652 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.88800883
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406332.75375203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95078077
PAW double counting = 63492.51767998 -61872.23885507
entropy T*S EENTRO = 0.00021432
eigenvalues EBANDS = -2520.65267584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27562909 eV
energy without entropy = -409.27584342 energy(sigma->0) = -409.27570053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) : 0.1545759E-01 (-0.3397158E-04)
number of electron 674.0000011 magnetization -0.0858227
augmentation part 200.2502834 magnetization -0.1567829
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.160095 electrons x Angstroem
Tr[quadrupol] -14365.749407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000750 eV
added-field ion interaction -16.104929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31943E+00 rms(broyden)= 0.31942E+00
rms(prec ) = 0.33437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
3.4668 2.5665 2.5665 2.4616 2.4616 2.0313 1.9611 1.3753 1.3753 0.8881
0.8881 0.8158 0.8158 0.1740 0.4003 0.4003 0.6011 0.6011 0.5974 0.4633
0.4633 0.1398 0.1398 0.0179 0.0179 0.4226 0.3705 0.3463 0.3463 0.3058
0.2923 0.2678 0.2614 0.2471 0.2459 0.2213 0.2213 0.1920 0.1594 0.1594
0.1734 0.1685 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.54665914
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406332.71588281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95914911
PAW double counting = 63492.47664117 -61872.19790446
entropy T*S EENTRO = 0.00021270
eigenvalues EBANDS = -2519.34201630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26017150 eV
energy without entropy = -409.26038420 energy(sigma->0) = -409.26024240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) : 0.1360825E-01 (-0.2410628E-04)
number of electron 674.0000011 magnetization -0.0900620
augmentation part 200.2518777 magnetization -0.1618148
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.156592 electrons x Angstroem
Tr[quadrupol] -14365.621458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000717 eV
added-field ion interaction -16.686998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32048E+00 rms(broyden)= 0.32048E+00
rms(prec ) = 0.33556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
3.5142 2.6780 2.6780 2.4908 2.4908 2.0313 1.9443 1.4069 1.4069 0.9231
0.9231 0.4664 0.4664 0.7842 0.7842 0.6227 0.5974 0.5974 0.0738 0.0738
0.3382 0.3382 0.4596 0.4596 0.0123 0.4146 0.1014 0.3644 0.3423 0.3423
0.3146 0.3072 0.2956 0.2702 0.2473 0.2473 0.2556 0.2134 0.1819 0.1819
0.1594 0.1653 0.1653 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.96462234
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406331.02619050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96391677
PAW double counting = 63491.30318299 -61871.02518880
entropy T*S EENTRO = 0.00019008
eigenvalues EBANDS = -2520.44006609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24656325 eV
energy without entropy = -409.24675333 energy(sigma->0) = -409.24662661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9804
total energy-change (2. order) :-0.3945147E-02 (-0.1822977E-04)
number of electron 674.0000011 magnetization -0.1273807
augmentation part 200.2502170 magnetization -0.1979818
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.157972 electrons x Angstroem
Tr[quadrupol] -14365.638790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000730 eV
added-field ion interaction -17.305324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31747E+00 rms(broyden)= 0.31747E+00
rms(prec ) = 0.33216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
2.7433 1.7187 1.7187 1.8645 1.8645 1.8113 1.2960 1.2960 0.6194 0.6194
0.9418 0.8893 0.8269 0.0767 0.0767 0.6510 0.4268 0.4268 0.5591 0.5591
0.0391 0.4772 0.4772 0.1180 0.1180 0.3880 0.3467 0.3467 0.3275 0.3275
0.3038 0.2673 0.2673 0.2565 0.1876 0.1876 0.1636 0.1697 0.1669 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.34628359
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406332.17973295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96638680
PAW double counting = 63490.22642194 -61869.95013497
entropy T*S EENTRO = 0.00018857
eigenvalues EBANDS = -2518.67289132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25050840 eV
energy without entropy = -409.25069698 energy(sigma->0) = -409.25057126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15846
total energy-change (2. order) :-0.7303098E-01 (-0.4262850E-03)
number of electron 674.0000011 magnetization -0.1893878
augmentation part 200.2390695 magnetization -0.2499145
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.183430 electrons x Angstroem
Tr[quadrupol] -14365.841943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000984 eV
added-field ion interaction -19.546942 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31831E+00 rms(broyden)= 0.31831E+00
rms(prec ) = 0.33481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6521
1.9185 2.7710 1.8905 1.8905 1.7748 0.6557 0.6557 1.3138 1.3138 0.8696
0.8696 0.9396 0.8639 0.8639 0.1999 0.6394 0.0171 0.0171 0.5401 0.5401
0.5504 0.4964 0.4964 0.2311 0.2311 0.4528 0.3884 0.3614 0.3302 0.3153
0.3118 0.2607 0.2607 0.2462 0.2462 0.1680 0.1680 0.1634 0.1654 0.1698
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.10441177
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406339.81724749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93544998
PAW double counting = 63495.64167908 -61875.36710834
entropy T*S EENTRO = 0.00022808
eigenvalues EBANDS = -2508.83392241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32353938 eV
energy without entropy = -409.32376746 energy(sigma->0) = -409.32361541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14626
total energy-change (2. order) :-0.2066621E-01 (-0.1435886E-03)
number of electron 674.0000011 magnetization -0.3564977
augmentation part 200.2319604 magnetization -0.4079123
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.199540 electrons x Angstroem
Tr[quadrupol] -14366.002468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001165 eV
added-field ion interaction -21.263608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32880E+00 rms(broyden)= 0.32880E+00
rms(prec ) = 0.34562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
3.5299 2.6921 1.9087 1.9087 1.9590 0.9163 1.4042 1.4042 0.9027 0.9027
0.9950 0.9950 0.9669 0.1757 0.1757 0.5707 0.5707 0.6333 0.6333 0.3043
0.3043 0.5021 0.5021 0.0366 0.0366 0.4720 0.3814 0.3600 0.3303 0.3192
0.3192 0.2668 0.2668 0.2472 0.2472 0.2377 0.1677 0.1677 0.1613 0.1672
0.1672 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.38756505
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406345.38116874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93432281
PAW double counting = 63497.92747895 -61877.65255805
entropy T*S EENTRO = 0.00018744
eigenvalues EBANDS = -2501.57300299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34420559 eV
energy without entropy = -409.34439303 energy(sigma->0) = -409.34426807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16812
total energy-change (2. order) :-0.6018841E-01 (-0.6866532E-03)
number of electron 674.0000011 magnetization -0.4594039
augmentation part 200.2157209 magnetization -0.4898384
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.240057 electrons x Angstroem
Tr[quadrupol] -14366.334369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001686 eV
added-field ion interaction -24.865018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35402E+00 rms(broyden)= 0.35402E+00
rms(prec ) = 0.37218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
3.5355 2.2910 2.2910 2.2504 2.2504 0.6258 0.6258 1.4570 1.3416 1.0432
1.0432 0.8987 0.8987 0.9741 0.5923 0.5923 0.3491 0.3491 0.0405 0.6537
0.5749 0.5749 0.0476 0.0476 0.4923 0.4923 0.3944 0.3752 0.1717 0.1717
0.1603 0.1668 0.1668 0.1743 0.3238 0.3238 0.3320 0.2429 0.2429 0.3066
0.2845 0.2548 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.78563348
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406356.97918368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92380228
PAW double counting = 63505.76911824 -61885.49003717
entropy T*S EENTRO = 0.00019486
eigenvalues EBANDS = -2486.42689195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40439400 eV
energy without entropy = -409.40458886 energy(sigma->0) = -409.40445895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14797
total energy-change (2. order) :-0.2337197E-01 (-0.1294332E-03)
number of electron 674.0000011 magnetization -0.5511204
augmentation part 200.2083048 magnetization -0.5646373
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.256017 electrons x Angstroem
Tr[quadrupol] -14366.423419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001918 eV
added-field ion interaction -26.518141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36048E+00 rms(broyden)= 0.36048E+00
rms(prec ) = 0.37935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
3.6184 3.0130 3.0130 2.0760 2.0760 1.4816 0.6766 0.6766 1.3150 1.0948
1.0948 0.9547 0.9131 0.9131 0.7122 0.7122 0.6094 0.6094 0.6532 0.0436
0.0425 0.0425 0.4974 0.4974 0.3130 0.3130 0.4778 0.3886 0.3697 0.3472
0.3380 0.3115 0.3104 0.2675 0.2675 0.2351 0.2351 0.2459 0.1662 0.1662
0.1570 0.1655 0.1663 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.13227961
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406361.44278584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92475376
PAW double counting = 63508.14941462 -61887.86821041
entropy T*S EENTRO = 0.00019836
eigenvalues EBANDS = -2480.33638601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.42776597 eV
energy without entropy = -409.42796433 energy(sigma->0) = -409.42783209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12991
total energy-change (2. order) :-0.1175735E-01 (-0.8367499E-04)
number of electron 674.0000011 magnetization -0.5683030
augmentation part 200.2042730 magnetization -0.5627336
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.260526 electrons x Angstroem
Tr[quadrupol] -14366.451068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001986 eV
added-field ion interaction -26.985204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35682E+00 rms(broyden)= 0.35682E+00
rms(prec ) = 0.37581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8008
5.6825 4.2544 3.1078 1.4944 1.4944 1.4564 1.4564 0.6116 0.6116 0.9220
0.9220 0.9456 0.8680 0.5903 0.5903 0.6142 0.6142 0.0328 0.0419 0.0419
0.5035 0.5035 0.3050 0.3050 0.4120 0.3770 0.3241 0.3241 0.3327 0.3050
0.1648 0.1648 0.1762 0.1687 0.1656 0.1628 0.2361 0.2361 0.2605 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.66514800
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406363.29118114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92519473
PAW double counting = 63509.45328579 -61889.16732921
entropy T*S EENTRO = 0.00017162
eigenvalues EBANDS = -2478.03778304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43952332 eV
energy without entropy = -409.43969493 energy(sigma->0) = -409.43958052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14340
total energy-change (2. order) : 0.1024506E-01 (-0.1824873E-03)
number of electron 674.0000011 magnetization -0.5292540
augmentation part 200.2063081 magnetization -0.5125009
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.250467 electrons x Angstroem
Tr[quadrupol] -14366.480932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001835 eV
added-field ion interaction -24.448655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34027E+00 rms(broyden)= 0.34027E+00
rms(prec ) = 0.35885E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7762
4.5502 4.9158 2.9184 1.6226 1.6226 1.4684 1.4684 0.3548 0.3548 0.9729
0.9241 0.9241 0.1768 0.7831 0.7140 0.7140 0.5855 0.5855 0.0321 0.0321
0.3204 0.3204 0.4957 0.4957 0.4407 0.4243 0.3437 0.3437 0.3256 0.3256
0.2806 0.2621 0.2478 0.2419 0.2334 0.1646 0.1646 0.1778 0.1677 0.1658
0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.20184774
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406360.84929891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.92899984
PAW double counting = 63508.93331267 -61888.63959457
entropy T*S EENTRO = 0.00020055
eigenvalues EBANDS = -2483.01771552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.42927826 eV
energy without entropy = -409.42947881 energy(sigma->0) = -409.42934511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15098
total energy-change (2. order) : 0.2095358E-01 (-0.2384165E-03)
number of electron 674.0000011 magnetization -0.5090244
augmentation part 200.2111421 magnetization -0.4927542
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.233928 electrons x Angstroem
Tr[quadrupol] -14366.373967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001601 eV
added-field ion interaction -22.136330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32172E+00 rms(broyden)= 0.32172E+00
rms(prec ) = 0.33978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7872
5.1511 4.5718 2.8272 1.7003 1.7003 1.5127 1.5127 0.5138 0.5138 1.0848
0.9118 0.9118 0.7856 0.7285 0.7285 0.5904 0.5904 0.3608 0.3608 0.0413
0.0460 0.0460 0.5149 0.5009 0.5009 0.4076 0.3512 0.3512 0.3518 0.3176
0.3176 0.1655 0.1655 0.1632 0.1657 0.1692 0.1768 0.2216 0.2553 0.2553
0.2643 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.51440719
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406356.11494721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93544935
PAW double counting = 63506.73227308 -61886.43596170
entropy T*S EENTRO = 0.00016688
eigenvalues EBANDS = -2490.05268221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40832469 eV
energy without entropy = -409.40849157 energy(sigma->0) = -409.40838031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14010
total energy-change (2. order) : 0.1506223E-01 (-0.1313487E-03)
number of electron 674.0000011 magnetization -0.5051681
augmentation part 200.2143380 magnetization -0.4884224
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.222457 electrons x Angstroem
Tr[quadrupol] -14366.250627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001448 eV
added-field ion interaction -21.714539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30847E+00 rms(broyden)= 0.30847E+00
rms(prec ) = 0.32600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
5.2914 4.7085 2.7497 2.3447 1.6600 1.6600 0.7798 0.7798 1.2233 1.2233
0.9207 0.9207 0.7784 0.7784 0.7849 0.6138 0.6138 0.5069 0.5069 0.0223
0.0439 0.0439 0.5107 0.3543 0.3543 0.4105 0.3700 0.3700 0.3660 0.3300
0.3300 0.1742 0.1742 0.1610 0.1650 0.1687 0.1731 0.3052 0.2099 0.2425
0.2620 0.2620 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.93635088
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406353.03818009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94170218
PAW double counting = 63505.91421732 -61885.61550814
entropy T*S EENTRO = 0.00016487
eigenvalues EBANDS = -2493.54497941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39326245 eV
energy without entropy = -409.39342732 energy(sigma->0) = -409.39331741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12848
total energy-change (2. order) : 0.1043003E-01 (-0.7687397E-04)
number of electron 674.0000011 magnetization -0.5019844
augmentation part 200.2161546 magnetization -0.4831598
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.215852 electrons x Angstroem
Tr[quadrupol] -14366.197333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001363 eV
added-field ion interaction -21.069805 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29835E+00 rms(broyden)= 0.29835E+00
rms(prec ) = 0.31555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8892
7.0440 5.6234 2.8500 2.6749 1.8237 1.8237 1.2761 1.2761 0.8055 0.8055
0.9101 0.9101 0.8817 0.7876 0.7446 0.7446 0.5507 0.5507 0.6140 0.5661
0.0194 0.0398 0.0398 0.4997 0.3063 0.3063 0.4121 0.3860 0.1818 0.1818
0.1611 0.1654 0.1688 0.1716 0.3584 0.3360 0.3360 0.3051 0.2032 0.2829
0.2366 0.2454 0.2556 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.58116916
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406351.08508002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94840230
PAW double counting = 63506.00692423 -61885.70649056
entropy T*S EENTRO = 0.00016042
eigenvalues EBANDS = -2496.14088790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38283242 eV
energy without entropy = -409.38299285 energy(sigma->0) = -409.38288590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11765
total energy-change (2. order) : 0.8142717E-02 (-0.4840801E-04)
number of electron 674.0000011 magnetization -0.4998051
augmentation part 200.2180088 magnetization -0.4788844
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.210516 electrons x Angstroem
Tr[quadrupol] -14366.147258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001297 eV
added-field ion interaction -20.548955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29004E+00 rms(broyden)= 0.29004E+00
rms(prec ) = 0.30709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
6.8953 3.9084 2.5218 1.7120 1.4893 1.4893 0.8073 0.8073 1.0976 1.0976
0.9606 0.8199 0.8199 0.8068 0.6780 0.5536 0.5536 0.5499 0.5499 0.0324
0.0350 0.0350 0.3636 0.3636 0.3901 0.3901 0.3416 0.3350 0.3021 0.2254
0.2254 0.1453 0.1633 0.1688 0.1734 0.2071 0.2071 0.2514 0.2725 0.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.10208669
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406349.38021774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95342461
PAW double counting = 63505.18684810 -61884.88604998
entropy T*S EENTRO = 0.00015158
eigenvalues EBANDS = -2498.36390291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.37468971 eV
energy without entropy = -409.37484129 energy(sigma->0) = -409.37474023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) : 0.8447789E-02 (-0.4286090E-04)
number of electron 674.0000011 magnetization -0.4824911
augmentation part 200.2202114 magnetization -0.4586689
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.204155 electrons x Angstroem
Tr[quadrupol] -14366.102721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001219 eV
added-field ion interaction -19.928040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28204E+00 rms(broyden)= 0.28204E+00
rms(prec ) = 0.29883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
6.9385 3.8461 2.6886 1.8617 1.4904 1.4904 0.8441 0.8441 1.2087 1.2087
0.9313 0.8363 0.8363 0.6578 0.6578 0.6796 0.6631 0.5115 0.5115 0.0263
0.0364 0.0364 0.4602 0.4008 0.3400 0.3400 0.3618 0.3289 0.3289 0.1441
0.2243 0.2243 0.2872 0.2712 0.2712 0.2511 0.2331 0.1634 0.1687 0.1733
0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.72307850
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406347.68274101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.95811667
PAW double counting = 63503.24878669 -61882.94878620
entropy T*S EENTRO = 0.00014206
eigenvalues EBANDS = -2500.67780857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36624192 eV
energy without entropy = -409.36638398 energy(sigma->0) = -409.36628927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12429
total energy-change (2. order) : 0.1136936E-01 (-0.6367066E-04)
number of electron 674.0000011 magnetization -0.4741984
augmentation part 200.2234908 magnetization -0.4506383
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.195371 electrons x Angstroem
Tr[quadrupol] -14366.043009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001117 eV
added-field ion interaction -19.070604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27224E+00 rms(broyden)= 0.27224E+00
rms(prec ) = 0.28859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
7.2748 3.1778 3.0031 1.8026 1.8026 1.7784 1.0638 1.0638 1.1526 1.1526
1.0702 0.8638 0.8638 0.7436 0.7436 0.7196 0.5218 0.5218 0.6228 0.0125
0.0379 0.0379 0.4761 0.3826 0.3826 0.1288 0.2543 0.2543 0.3231 0.3231
0.3309 0.1636 0.1683 0.1738 0.2041 0.2041 0.3058 0.2426 0.2426 0.2482
0.2790 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.58061695
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406345.26539994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96325281
PAW double counting = 63501.14786836 -61880.84897054
entropy T*S EENTRO = 0.00014580
eigenvalues EBANDS = -2503.94535593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35487255 eV
energy without entropy = -409.35501835 energy(sigma->0) = -409.35492115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.6019719E-02 (-0.2095670E-04)
number of electron 674.0000011 magnetization -0.4739681
augmentation part 200.2253805 magnetization -0.4503591
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.190482 electrons x Angstroem
Tr[quadrupol] -14366.009707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001061 eV
added-field ion interaction -18.593379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26687E+00 rms(broyden)= 0.26687E+00
rms(prec ) = 0.28296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9483
7.6422 7.1876 2.9488 2.2082 2.2082 1.6180 1.2439 1.2439 0.9192 0.9192
1.0894 0.8656 0.8656 0.8166 0.8166 0.7167 0.6343 0.5408 0.5408 0.0030
0.0362 0.0362 0.4757 0.4014 0.3599 0.3599 0.3507 0.3507 0.1289 0.2162
0.2162 0.1637 0.1691 0.1732 0.1980 0.1980 0.3113 0.2648 0.2648 0.2893
0.2690 0.2690 0.2485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.05789766
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406343.89755229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96568098
PAW double counting = 63499.92155839 -61879.62324751
entropy T*S EENTRO = 0.00014320
eigenvalues EBANDS = -2505.78630320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34885283 eV
energy without entropy = -409.34899603 energy(sigma->0) = -409.34890057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6429
total energy-change (2. order) : 0.2463332E-03 (-0.5701824E-06)
number of electron 674.0000011 magnetization -0.4705542
augmentation part 200.2254433 magnetization -0.4469426
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.190345 electrons x Angstroem
Tr[quadrupol] -14366.008854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001060 eV
added-field ion interaction -18.580076 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26671E+00 rms(broyden)= 0.26671E+00
rms(prec ) = 0.28279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
7.3571 6.3493 2.9546 2.3245 2.3245 1.6134 0.9321 0.9321 1.1424 1.1424
1.1334 0.8165 0.8165 0.8254 0.8254 0.7404 0.5416 0.5416 0.6145 0.0354
0.0354 0.0293 0.0293 0.4767 0.2752 0.2752 0.1278 0.4010 0.3695 0.3695
0.3431 0.3431 0.1905 0.1905 0.1627 0.1684 0.1772 0.2279 0.2279 0.3115
0.2808 0.2808 0.2477 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.07120180
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406343.85741250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96584024
PAW double counting = 63499.87581458 -61879.57754161
entropy T*S EENTRO = 0.00014293
eigenvalues EBANDS = -2505.83962189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34860650 eV
energy without entropy = -409.34874943 energy(sigma->0) = -409.34865414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6417
total energy-change (2. order) : 0.1508104E-02 (-0.1307676E-05)
number of electron 674.0000011 magnetization -0.4827674
augmentation part 200.2259501 magnetization -0.4594140
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.189027 electrons x Angstroem
Tr[quadrupol] -14365.999573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001045 eV
added-field ion interaction -18.451426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26551E+00 rms(broyden)= 0.26551E+00
rms(prec ) = 0.28153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7994
6.4584 3.7845 2.2523 1.9597 1.3135 1.3135 1.2384 1.0295 0.8935 0.8935
0.7869 0.7869 0.8207 0.8207 0.7805 0.7186 0.0038 0.0398 0.0398 0.5801
0.2431 0.2431 0.1248 0.4191 0.4191 0.4038 0.3613 0.3613 0.1498 0.3397
0.1646 0.1977 0.1977 0.2683 0.2683 0.2866 0.2866 0.2537 0.2460 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.19986667
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406343.49335860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96622462
PAW double counting = 63499.64260993 -61879.34438310
entropy T*S EENTRO = 0.00014341
eigenvalues EBANDS = -2506.33117127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34709840 eV
energy without entropy = -409.34724180 energy(sigma->0) = -409.34714620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) :-0.7554851E-02 (-0.3141239E-04)
number of electron 674.0000011 magnetization -0.4771666
augmentation part 200.2236036 magnetization -0.4529271
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.196398 electrons x Angstroem
Tr[quadrupol] -14366.059158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001128 eV
added-field ion interaction -19.170848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27272E+00 rms(broyden)= 0.27272E+00
rms(prec ) = 0.28916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8052
6.8077 3.7309 2.2097 1.9735 1.4421 1.4421 1.1954 0.9596 0.9596 1.0438
0.7697 0.7697 0.8280 0.8280 0.8208 0.8208 0.5330 0.5330 0.0393 0.0393
0.0013 0.2132 0.2132 0.3737 0.3737 0.4037 0.3766 0.1341 0.1494 0.3384
0.1639 0.1969 0.1969 0.3165 0.2837 0.2837 0.2759 0.2294 0.2569 0.2420
0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.48036146
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406345.55027090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96346558
PAW double counting = 63501.07288083 -61880.77349298
entropy T*S EENTRO = 0.00013799
eigenvalues EBANDS = -2503.56070515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35465325 eV
energy without entropy = -409.35479124 energy(sigma->0) = -409.35469924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8131
total energy-change (2. order) : 0.4755035E-02 (-0.1249741E-04)
number of electron 674.0000011 magnetization -0.4731004
augmentation part 200.2243864 magnetization -0.4482990
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.193605 electrons x Angstroem
Tr[quadrupol] -14366.032974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001097 eV
added-field ion interaction -18.898256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26817E+00 rms(broyden)= 0.26817E+00
rms(prec ) = 0.28461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8089
6.8468 3.6637 2.7188 1.8657 1.4749 1.4749 1.3821 1.0679 0.7997 0.7997
0.9301 0.8817 0.8817 0.8372 0.8372 0.7969 0.5511 0.5511 0.0399 0.0399
0.0032 0.2020 0.2020 0.4011 0.4011 0.4032 0.3926 0.1335 0.3351 0.3351
0.1500 0.1639 0.1846 0.2022 0.2022 0.2852 0.2852 0.2314 0.2684 0.2624
0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.75298494
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406344.71249899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96743731
PAW double counting = 63501.00380455 -61880.70332568
entropy T*S EENTRO = 0.00013329
eigenvalues EBANDS = -2504.67140357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34989821 eV
energy without entropy = -409.35003150 energy(sigma->0) = -409.34994264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6751
total energy-change (2. order) : 0.1789747E-02 (-0.1578344E-05)
number of electron 674.0000011 magnetization -0.4778004
augmentation part 200.2246829 magnetization -0.4533608
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.193709 electrons x Angstroem
Tr[quadrupol] -14366.034945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction -18.908419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26705E+00 rms(broyden)= 0.26705E+00
rms(prec ) = 0.28355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8176
7.2816 3.7547 2.7371 1.8655 1.3742 1.3742 1.4813 1.1301 0.9023 0.9023
0.9679 0.9096 0.9096 0.8036 0.8036 0.7962 0.5473 0.5473 0.0425 0.0425
0.0042 0.1990 0.1990 0.4612 0.4612 0.4488 0.4041 0.1217 0.3404 0.3404
0.1513 0.1638 0.1758 0.1927 0.1927 0.2987 0.2810 0.2810 0.2722 0.2722
0.2538 0.2423 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.74282121
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406344.66755021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96956774
PAW double counting = 63500.97381139 -61880.67351157
entropy T*S EENTRO = 0.00013478
eigenvalues EBANDS = -2504.70635174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34810847 eV
energy without entropy = -409.34824325 energy(sigma->0) = -409.34815339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6639
total energy-change (2. order) :-0.1976589E-02 (-0.1524937E-05)
number of electron 674.0000011 magnetization -0.4810636
augmentation part 200.2234795 magnetization -0.4564412
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.196786 electrons x Angstroem
Tr[quadrupol] -14366.057373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001133 eV
added-field ion interaction -19.208754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26861E+00 rms(broyden)= 0.26861E+00
rms(prec ) = 0.28526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7705
7.3569 2.8524 1.5786 1.8668 1.6776 1.0128 1.0128 1.1815 1.1815 1.1424
0.8830 0.8830 0.9678 0.7442 0.7442 0.8324 0.2764 0.2764 0.6250 0.6250
0.5533 0.5533 0.0064 0.0397 0.0397 0.4226 0.4226 0.1233 0.3429 0.3429
0.3474 0.1471 0.1638 0.1722 0.1932 0.1932 0.2173 0.2871 0.2871 0.2917
0.2436 0.2555 0.2650 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.44245079
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406345.53493725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97098591
PAW double counting = 63502.27116666 -61881.97026403
entropy T*S EENTRO = 0.00012825
eigenvalues EBANDS = -2503.54258532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35008506 eV
energy without entropy = -409.35021331 energy(sigma->0) = -409.35012781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6534
total energy-change (2. order) :-0.2101665E-02 (-0.2488634E-05)
number of electron 674.0000011 magnetization -0.4378432
augmentation part 200.2226663 magnetization -0.4131589
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.199084 electrons x Angstroem
Tr[quadrupol] -14366.075402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001160 eV
added-field ion interaction -19.433063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27048E+00 rms(broyden)= 0.27048E+00
rms(prec ) = 0.28724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
3.5629 2.7213 1.7086 1.7086 1.5000 1.5000 1.4706 1.0356 0.7939 0.7939
0.8035 0.8035 0.8820 0.8820 0.8126 0.1241 0.1241 0.5661 0.5661 0.0113
0.0113 0.2986 0.2986 0.4270 0.3661 0.3661 0.3651 0.1652 0.1652 0.1630
0.1832 0.1832 0.3364 0.2990 0.2990 0.2398 0.2490 0.2700 0.2641 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.21811514
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406346.19804959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97089540
PAW double counting = 63502.97649045 -61882.67550762
entropy T*S EENTRO = 0.00012706
eigenvalues EBANDS = -2502.65722749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35218672 eV
energy without entropy = -409.35231378 energy(sigma->0) = -409.35222907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11877
total energy-change (2. order) : 0.1364272E-01 (-0.5827704E-04)
number of electron 674.0000011 magnetization -0.4338649
augmentation part 200.2287733 magnetization -0.4140964
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.184644 electrons x Angstroem
Tr[quadrupol] -14365.963498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000997 eV
added-field ion interaction -18.023595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26175E+00 rms(broyden)= 0.26175E+00
rms(prec ) = 0.27797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
3.5069 2.7192 1.6917 1.6917 1.5965 1.5965 1.4326 1.0365 1.0151 0.8214
0.8214 0.6670 0.6670 0.8541 0.8235 0.6070 0.6070 0.2992 0.2992 0.1468
0.1468 0.0096 0.0241 0.4645 0.4147 0.3606 0.3606 0.1901 0.1901 0.1617
0.1617 0.1669 0.3538 0.3358 0.3002 0.3002 0.2416 0.2502 0.2629 0.2629
0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.62774531
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406341.94718210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96867273
PAW double counting = 63498.42933241 -61878.13083763
entropy T*S EENTRO = 0.00014813
eigenvalues EBANDS = -2508.29939278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33854400 eV
energy without entropy = -409.33869213 energy(sigma->0) = -409.33859337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7406
total energy-change (2. order) : 0.1136415E-02 (-0.2362920E-05)
number of electron 674.0000011 magnetization -0.4309519
augmentation part 200.2289958 magnetization -0.4114583
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.184318 electrons x Angstroem
Tr[quadrupol] -14365.957729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000994 eV
added-field ion interaction -17.991730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26090E+00 rms(broyden)= 0.26090E+00
rms(prec ) = 0.27726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
4.2065 2.6978 2.0655 2.0655 1.6083 1.6083 1.3869 1.1590 1.0283 0.8582
0.8582 0.7027 0.7027 0.8212 0.7946 0.7946 0.4342 0.4342 0.5549 0.5549
0.0059 0.0594 0.0594 0.4286 0.3654 0.3654 0.3667 0.3571 0.1417 0.1772
0.1772 0.1638 0.1697 0.1785 0.3008 0.3008 0.2394 0.2524 0.2603 0.2603
0.2776 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.65961403
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406341.78074224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96930188
PAW double counting = 63498.57782598 -61878.27944084
entropy T*S EENTRO = 0.00012521
eigenvalues EBANDS = -2508.49706155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33740758 eV
energy without entropy = -409.33753279 energy(sigma->0) = -409.33744932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7543
total energy-change (2. order) : 0.2401481E-02 (-0.3993218E-05)
number of electron 674.0000011 magnetization -0.4225643
augmentation part 200.2299491 magnetization -0.4028590
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.182205 electrons x Angstroem
Tr[quadrupol] -14365.909965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000971 eV
added-field ion interaction -18.329079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25855E+00 rms(broyden)= 0.25855E+00
rms(prec ) = 0.27480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
4.0943 3.7532 3.7532 2.6701 1.6241 1.6241 1.4309 1.1374 1.0297 0.8383
0.8383 0.9172 0.9172 0.8265 0.6329 0.6329 0.3646 0.3646 0.5692 0.5692
0.0534 0.0534 0.0058 0.4051 0.4051 0.4138 0.1066 0.3554 0.3554 0.1639
0.1673 0.1731 0.1926 0.2126 0.2126 0.2428 0.2644 0.2644 0.3079 0.2692
0.2793 0.2878 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.32228756
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406341.17991892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97012896
PAW double counting = 63497.88162193 -61877.58392603
entropy T*S EENTRO = 0.00012963
eigenvalues EBANDS = -2508.75829917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33500610 eV
energy without entropy = -409.33513573 energy(sigma->0) = -409.33504931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8887
total energy-change (2. order) : 0.4278149E-02 (-0.1068102E-04)
number of electron 674.0000011 magnetization -0.4157002
augmentation part 200.2317681 magnetization -0.3964351
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.178021 electrons x Angstroem
Tr[quadrupol] -14365.843394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000927 eV
added-field ion interaction -18.439363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25460E+00 rms(broyden)= 0.25460E+00
rms(prec ) = 0.27065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
5.1523 5.1523 4.4267 2.7106 1.6200 1.6200 1.4427 1.0783 1.0277 0.9624
0.9624 0.7963 0.7963 0.8100 0.6207 0.6207 0.6636 0.3747 0.3747 0.5641
0.5641 0.0466 0.0466 0.0058 0.4480 0.1157 0.3905 0.3535 0.3535 0.1703
0.1703 0.1640 0.1677 0.1826 0.3237 0.2204 0.2993 0.2993 0.2446 0.2635
0.2635 0.2611 0.2727 0.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.21204802
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406339.92757187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97075443
PAW double counting = 63496.55348391 -61876.25685531
entropy T*S EENTRO = 0.00013420
eigenvalues EBANDS = -2509.89569127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.33072795 eV
energy without entropy = -409.33086215 energy(sigma->0) = -409.33077268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9638
total energy-change (2. order) : 0.5074482E-02 (-0.1647615E-04)
number of electron 674.0000011 magnetization -0.3511117
augmentation part 200.2336665 magnetization -0.3317024
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.173527 electrons x Angstroem
Tr[quadrupol] -14365.779360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000881 eV
added-field ion interaction -18.491609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24956E+00 rms(broyden)= 0.24956E+00
rms(prec ) = 0.26541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
5.3842 5.3842 3.0676 2.2858 1.5318 1.5318 1.4036 0.9512 0.9512 0.9746
0.9113 0.8372 0.8372 0.6538 0.0361 0.0361 0.0081 0.5641 0.4739 0.4739
0.3980 0.3980 0.1245 0.3985 0.1642 0.1683 0.1683 0.2022 0.3677 0.3445
0.3445 0.2736 0.2736 0.2406 0.2903 0.2903 0.2888 0.2604 0.2718 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.15984750
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406338.53458660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97254183
PAW double counting = 63494.88303951 -61874.58775856
entropy T*S EENTRO = 0.00013018
eigenvalues EBANDS = -2511.23183726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32565347 eV
energy without entropy = -409.32578365 energy(sigma->0) = -409.32569686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15839
total energy-change (2. order) : 0.2646821E-01 (-0.3715367E-03)
number of electron 674.0000011 magnetization -0.3326233
augmentation part 200.2451731 magnetization -0.3179267
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.147146 electrons x Angstroem
Tr[quadrupol] -14365.600644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000633 eV
added-field ion interaction -15.680378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22371E+00 rms(broyden)= 0.22371E+00
rms(prec ) = 0.23836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
5.7196 5.7196 3.0852 2.3679 1.5624 1.5624 1.4238 0.9624 0.9624 0.9607
0.9607 0.8757 0.8757 0.6619 0.5655 0.4829 0.4829 0.0346 0.0346 0.0080
0.1185 0.4075 0.4075 0.4149 0.3730 0.3730 0.1634 0.1666 0.1673 0.3552
0.2022 0.2738 0.2738 0.3260 0.2384 0.2908 0.2908 0.2608 0.2733 0.2733
0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.97132612
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406330.76666890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97846941
PAW double counting = 63486.72575635 -61866.43589405
entropy T*S EENTRO = 0.00012666
eigenvalues EBANDS = -2521.78527080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29918525 eV
energy without entropy = -409.29931192 energy(sigma->0) = -409.29922748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13308
total energy-change (2. order) : 0.8941298E-02 (-0.8447722E-04)
number of electron 674.0000011 magnetization -0.3157512
augmentation part 200.2498885 magnetization -0.3013198
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.136700 electrons x Angstroem
Tr[quadrupol] -14365.531128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000547 eV
added-field ion interaction -14.567265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21200E+00 rms(broyden)= 0.21200E+00
rms(prec ) = 0.22606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8635
5.8541 5.8541 3.0457 2.4044 1.6196 1.6196 1.4229 1.0061 1.0061 1.1139
0.9415 0.8857 0.8857 0.5399 0.5399 0.6535 0.0350 0.0350 0.0076 0.5376
0.4843 0.4068 0.4068 0.1410 0.4065 0.1584 0.1616 0.1767 0.1679 0.3719
0.3528 0.3528 0.2068 0.2803 0.2803 0.2399 0.2846 0.2846 0.2873 0.2627
0.2730 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.08452577
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406327.54793106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98066515
PAW double counting = 63482.59675897 -61862.30890690
entropy T*S EENTRO = 0.00015272
eigenvalues EBANDS = -2526.10847855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29024396 eV
energy without entropy = -409.29039668 energy(sigma->0) = -409.29029486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11727
total energy-change (2. order) : 0.6046608E-02 (-0.4432642E-04)
number of electron 674.0000011 magnetization -0.2942264
augmentation part 200.2536108 magnetization -0.2807077
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.128519 electrons x Angstroem
Tr[quadrupol] -14365.474325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -13.695446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20266E+00 rms(broyden)= 0.20266E+00
rms(prec ) = 0.21628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
5.8603 5.8603 3.4892 2.5506 1.7123 1.7123 0.9693 0.9693 1.3483 1.1421
0.9441 0.8945 0.8945 0.5685 0.5685 0.6239 0.6239 0.0284 0.0284 0.0122
0.5107 0.3979 0.3979 0.4081 0.3658 0.3532 0.3532 0.1535 0.1535 0.1629
0.1784 0.1678 0.2055 0.2699 0.2699 0.2934 0.2934 0.3184 0.2387 0.2843
0.2749 0.2644 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.95640837
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406324.98393992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98171691
PAW double counting = 63479.22480975 -61858.93851689
entropy T*S EENTRO = 0.00015588
eigenvalues EBANDS = -2529.53780138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28419735 eV
energy without entropy = -409.28435323 energy(sigma->0) = -409.28424931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12041
total energy-change (2. order) : 0.5755038E-02 (-0.5193709E-04)
number of electron 674.0000011 magnetization -0.2693483
augmentation part 200.2582467 magnetization -0.2577181
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.119122 electrons x Angstroem
Tr[quadrupol] -14365.440018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction -12.338596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19201E+00 rms(broyden)= 0.19201E+00
rms(prec ) = 0.20498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
6.0161 6.0161 4.0852 2.5023 1.9053 1.9053 1.3732 1.0209 1.0209 1.1506
0.9316 0.9316 0.9330 0.7963 0.7963 0.6136 0.6136 0.0380 0.0380 0.0086
0.4935 0.4935 0.1240 0.3681 0.3681 0.3949 0.1625 0.1625 0.1657 0.1711
0.3765 0.3535 0.3535 0.2020 0.2753 0.2753 0.3189 0.2384 0.2837 0.2837
0.2821 0.2651 0.2720 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.31332698
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406322.09252178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98114369
PAW double counting = 63474.46998367 -61854.18657170
entropy T*S EENTRO = 0.00016930
eigenvalues EBANDS = -2533.77694242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27844231 eV
energy without entropy = -409.27861161 energy(sigma->0) = -409.27849875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13209
total energy-change (2. order) : 0.5780556E-02 (-0.9198460E-04)
number of electron 674.0000011 magnetization -0.1999330
augmentation part 200.2644845 magnetization -0.1906075
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.107836 electrons x Angstroem
Tr[quadrupol] -14365.364768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000340 eV
added-field ion interaction -11.169585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17706E+00 rms(broyden)= 0.17706E+00
rms(prec ) = 0.18918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
11.5613 6.0144 2.4681 2.4681 2.1175 1.6415 1.2245 1.2245 0.9563 0.9563
0.9708 0.7852 0.7852 0.6698 0.6698 0.0333 0.0333 0.0073 0.5620 0.5620
0.1326 0.4287 0.1611 0.1660 0.1719 0.3914 0.2128 0.3643 0.3643 0.2585
0.2585 0.3284 0.3284 0.3036 0.3036 0.3107 0.2366 0.2499 0.2813 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.48241249
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406318.27537518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98012232
PAW double counting = 63467.47879955 -61847.19899002
entropy T*S EENTRO = 0.00021004
eigenvalues EBANDS = -2538.75281091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27266176 eV
energy without entropy = -409.27287180 energy(sigma->0) = -409.27273177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15596
total energy-change (2. order) : 0.1586534E-01 (-0.2931299E-03)
number of electron 674.0000011 magnetization -0.1861294
augmentation part 200.2758632 magnetization -0.1850757
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.084692 electrons x Angstroem
Tr[quadrupol] -14365.219288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction -8.519693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14966E+00 rms(broyden)= 0.14966E+00
rms(prec ) = 0.16025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0269
11.7904 6.0146 2.5666 2.5666 2.2306 1.6434 0.9699 0.9699 1.2498 1.1739
0.9949 0.7691 0.7691 0.6729 0.6729 0.0331 0.0331 0.0125 0.5261 0.5261
0.4889 0.1324 0.1621 0.1660 0.1720 0.3948 0.3746 0.3586 0.3301 0.3301
0.3327 0.3327 0.2131 0.2267 0.3139 0.2607 0.2607 0.2545 0.2545 0.2741
0.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.13243519
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406311.20495955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98514847
PAW double counting = 63459.77946408 -61839.50535879
entropy T*S EENTRO = 0.00051990
eigenvalues EBANDS = -2548.45701565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25679641 eV
energy without entropy = -409.25731631 energy(sigma->0) = -409.25696971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12764
total energy-change (2. order) : 0.1758797E-02 (-0.6152185E-04)
number of electron 674.0000011 magnetization -0.1705086
augmentation part 200.2804475 magnetization -0.1722846
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.075296 electrons x Angstroem
Tr[quadrupol] -14365.175874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -7.349835 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13764E+00 rms(broyden)= 0.13764E+00
rms(prec ) = 0.14726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
11.9506 5.8772 2.5137 2.5137 2.3651 1.6742 1.2509 0.9726 0.9726 1.0955
1.0198 0.8345 0.7200 0.7200 0.6025 0.6025 0.6498 0.0295 0.0295 0.0188
0.5021 0.1268 0.1610 0.1639 0.1712 0.1874 0.3972 0.3789 0.3366 0.3366
0.3512 0.3475 0.3475 0.2372 0.2372 0.3148 0.2337 0.2422 0.2745 0.2745
0.2760 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.30233705
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406308.24218965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98258661
PAW double counting = 63454.28237130 -61834.01114341
entropy T*S EENTRO = 0.00093505
eigenvalues EBANDS = -2552.58290452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25503761 eV
energy without entropy = -409.25597266 energy(sigma->0) = -409.25534930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 128) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) : 0.8058289E-03 (-0.2541064E-04)
number of electron 674.0000011 magnetization -0.1417402
augmentation part 200.2838414 magnetization -0.1487126
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.068553 electrons x Angstroem
Tr[quadrupol] -14365.136246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -6.691586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13037E+00 rms(broyden)= 0.13037E+00
rms(prec ) = 0.13924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9934
11.2438 5.6700 2.4107 2.4107 2.1953 1.3090 1.3090 1.6543 1.1772 1.1307
1.1307 1.0009 0.6622 0.6622 0.7155 0.7155 0.6342 0.0296 0.0296 0.0111
0.5173 0.4933 0.4119 0.1294 0.3815 0.3598 0.3371 0.3371 0.1610 0.1658
0.1719 0.1944 0.1944 0.3354 0.2523 0.2523 0.2307 0.3146 0.2502 0.2904
0.2904 0.2750 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.96061460
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406306.08920755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97953400
PAW double counting = 63449.74947041 -61829.48135312
entropy T*S EENTRO = 0.00145172
eigenvalues EBANDS = -2555.38771179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25423178 eV
energy without entropy = -409.25568351 energy(sigma->0) = -409.25471569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 129) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13002
total energy-change (2. order) : 0.4718122E-02 (-0.7998141E-04)
number of electron 674.0000011 magnetization -0.1305569
augmentation part 200.2884868 magnetization -0.1465599
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.057036 electrons x Angstroem
Tr[quadrupol] -14365.060569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -5.567459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11710E+00 rms(broyden)= 0.11709E+00
rms(prec ) = 0.12500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9774
11.3070 5.6143 2.9965 2.4820 1.0920 1.0920 1.8439 1.6652 1.1424 1.1424
1.1350 1.1350 0.6685 0.6685 0.7398 0.6814 0.6814 0.0098 0.0098 0.0769
0.0769 0.5311 0.5311 0.4076 0.4076 0.1475 0.3648 0.3568 0.1612 0.1651
0.1721 0.1885 0.2009 0.3146 0.3146 0.3202 0.2439 0.2439 0.2700 0.2700
0.2933 0.2933 0.2776 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.08478335
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406302.70380914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98204712
PAW double counting = 63444.96931152 -61824.70494190
entropy T*S EENTRO = 0.00262771
eigenvalues EBANDS = -2559.89250228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24951366 eV
energy without entropy = -409.25214138 energy(sigma->0) = -409.25038957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 130) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8885
total energy-change (2. order) : 0.1193867E-02 (-0.9949608E-05)
number of electron 674.0000011 magnetization 0.0777407
augmentation part 200.2913858 magnetization 0.0634200
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.053480 electrons x Angstroem
Tr[quadrupol] -14365.036914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -5.220323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10902E+00 rms(broyden)= 0.10902E+00
rms(prec ) = 0.11642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7312
3.5869 2.1926 2.1926 2.7059 2.2428 1.6093 1.1230 1.1230 1.2463 1.0677
0.7414 0.7414 0.7529 0.6918 0.0452 0.4533 0.4533 0.0198 0.5463 0.4662
0.1458 0.1458 0.3836 0.3836 0.1631 0.1730 0.1802 0.1991 0.1991 0.2940
0.2940 0.3601 0.3473 0.3246 0.2420 0.3088 0.2564 0.2874 0.2874 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.43193060
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406301.65891207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98253846
PAW double counting = 63443.34396613 -61823.08117562
entropy T*S EENTRO = 0.00259905
eigenvalues EBANDS = -2561.28223629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24831980 eV
energy without entropy = -409.25091885 energy(sigma->0) = -409.24918615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 131) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17743
total energy-change (2. order) :-0.2986393E+00 (-0.3949624E-02)
number of electron 674.0000011 magnetization 0.3413495
augmentation part 200.8299290 magnetization 0.3094057
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.038439 electrons x Angstroem
Tr[quadrupol] -14364.352958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.719929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97693E+00 rms(broyden)= 0.97151E+00
rms(prec ) = 0.10798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7623
3.1472 3.1472 3.6006 2.5940 2.4544 1.6699 1.1002 1.1002 1.1677 1.1677
0.2568 0.7442 0.7442 0.7661 0.7004 0.3134 0.3134 0.0081 0.0475 0.0475
0.5081 0.4235 0.4235 0.4435 0.1402 0.1653 0.1705 0.1813 0.2104 0.2104
0.3535 0.3488 0.3178 0.3178 0.3117 0.3034 0.2861 0.2861 0.2424 0.2545
0.2630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.37222322
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406274.54202406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01233475
PAW double counting = 63406.99245203 -61786.75259244
entropy T*S EENTRO = 0.00237395
eigenvalues EBANDS = -2596.64469646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.54695906 eV
energy without entropy = -409.54933301 energy(sigma->0) = -409.54775038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 132) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17523
total energy-change (2. order) :-0.1547947E+00 (-0.4297013E-02)
number of electron 674.0000011 magnetization 0.3786662
augmentation part 200.8434576 magnetization 0.3389771
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.067987 electrons x Angstroem
Tr[quadrupol] -14364.169884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction 6.027822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10160E+01 rms(broyden)= 0.10158E+01
rms(prec ) = 0.11267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7664
3.0613 3.0613 3.3994 2.9440 2.4214 0.9065 1.6871 1.1374 1.1374 1.2737
1.1426 0.7777 0.7777 0.6998 0.6998 0.3418 0.3418 0.0059 0.0282 0.0282
0.5163 0.4421 0.4061 0.4061 0.1821 0.1821 0.1651 0.1714 0.1789 0.1789
0.3466 0.3466 0.3178 0.3178 0.2139 0.3156 0.2978 0.2852 0.2852 0.2422
0.2547 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.68002425
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406268.26139797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13659871
PAW double counting = 63407.97866633 -61787.72506537
entropy T*S EENTRO = 0.00166028
eigenvalues EBANDS = -2606.52520994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.70175377 eV
energy without entropy = -409.70341405 energy(sigma->0) = -409.70230719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 133) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14506
total energy-change (2. order) : 0.1769495E+00 (-0.2087460E-03)
number of electron 674.0000011 magnetization 0.4447951
augmentation part 200.8272088 magnetization 0.3865555
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.049461 electrons x Angstroem
Tr[quadrupol] -14364.223484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 4.828048 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99130E+00 rms(broyden)= 0.99129E+00
rms(prec ) = 0.10986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7255
3.1923 3.1923 2.4432 2.4432 2.3988 1.6455 0.7393 0.7393 1.1274 1.1274
1.1822 0.8478 0.8478 0.7776 0.5853 0.5853 0.6096 0.3545 0.3545 0.0062
0.0335 0.0335 0.4739 0.3982 0.3982 0.2352 0.2352 0.1698 0.1698 0.1677
0.1747 0.3363 0.3363 0.3449 0.3449 0.2131 0.2405 0.3137 0.2570 0.2706
0.2850 0.2850 0.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48031366
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406273.44392995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15478763
PAW double counting = 63417.19158604 -61796.93318538
entropy T*S EENTRO = 0.00293997
eigenvalues EBANDS = -2599.99028623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52480431 eV
energy without entropy = -409.52774428 energy(sigma->0) = -409.52578430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 134) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16224
total energy-change (2. order) : 0.1287693E+00 (-0.7220219E-03)
number of electron 674.0000011 magnetization 0.9911830
augmentation part 200.5726571 magnetization 0.1987233
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.025303 electrons x Angstroem
Tr[quadrupol] -14364.451857
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 2.620845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57281E+00 rms(broyden)= 0.56851E+00
rms(prec ) = 0.61390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8084
4.8092 4.8092 3.0964 2.4443 1.3193 1.3193 1.6774 1.5258 1.5258 1.2554
0.9667 0.9667 0.7339 0.7339 0.6381 0.2222 0.2222 0.3223 0.3223 0.5423
0.5423 0.0083 0.0307 0.0307 0.4610 0.1252 0.3927 0.3927 0.1652 0.1685
0.1735 0.1994 0.3071 0.3071 0.3362 0.3312 0.3191 0.2889 0.2889 0.2644
0.2644 0.2575 0.2426 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27316446
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406280.90046862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15434234
PAW double counting = 63429.21675349 -61808.94045506
entropy T*S EENTRO = 0.00160436
eigenvalues EBANDS = -2590.21394587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.39603497 eV
energy without entropy = -409.39763932 energy(sigma->0) = -409.39656975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 135) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17873
total energy-change (2. order) :-0.1210147E+01 (-0.1945509E-01)
number of electron 674.0000011 magnetization 0.3735353
augmentation part 200.8966821 magnetization 0.3266465
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.188240 electrons x Angstroem
Tr[quadrupol] -14363.386645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001037 eV
added-field ion interaction 20.059519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11997E+01 rms(broyden)= 0.11983E+01
rms(prec ) = 0.13111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
2.9665 2.4961 2.2505 1.2655 1.8862 1.1461 1.1461 1.1937 0.4688 0.4688
0.8568 0.7280 0.7280 0.6409 0.6409 0.0268 0.0151 0.4606 0.0576 0.0817
0.4138 0.2814 0.2814 0.3867 0.1964 0.1964 0.1647 0.1677 0.1772 0.2096
0.2096 0.3259 0.3259 0.3248 0.3248 0.2453 0.3119 0.2926 0.2662 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.71082004
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406235.54748389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28175995
PAW double counting = 63373.57253977 -61753.30641822
entropy T*S EENTRO = 0.00109100
eigenvalues EBANDS = -2654.33146076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.60618216 eV
energy without entropy = -410.60727316 energy(sigma->0) = -410.60654583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 136) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17909
total energy-change (2. order) : 0.1494093E+01 (-0.4028162E-01)
number of electron 674.0000011 magnetization 0.4404672
augmentation part 200.4604910 magnetization -0.0614512
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.022832 electrons x Angstroem
Tr[quadrupol] -14364.897861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -2.501152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34659E+00 rms(broyden)= 0.33972E+00
rms(prec ) = 0.36222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
1.7012 2.5864 2.5864 2.2477 1.8977 1.4812 1.4812 1.3534 0.4968 0.4968
0.8523 0.7152 0.7152 0.6293 0.6293 0.0118 0.0118 0.2303 0.2303 0.0691
0.3369 0.3369 0.4691 0.4291 0.1314 0.1583 0.1697 0.1697 0.1785 0.3707
0.2453 0.2453 0.3197 0.3197 0.3290 0.3290 0.3088 0.2452 0.2899 0.2674
0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.15117088
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406296.29218014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06280781
PAW double counting = 63433.04503426 -61812.78906151
entropy T*S EENTRO = -0.00557695
eigenvalues EBANDS = -2569.29725315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.11208886 eV
energy without entropy = -409.10651191 energy(sigma->0) = -409.11022988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 137) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17015
total energy-change (2. order) :-0.3109156E+00 (-0.2151593E-02)
number of electron 674.0000011 magnetization 0.4587117
augmentation part 200.5688518 magnetization -0.3157593
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.007703 electrons x Angstroem
Tr[quadrupol] -14364.651112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.843894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53470E+00 rms(broyden)= 0.53416E+00
rms(prec ) = 0.57860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
3.1022 3.1022 2.2243 2.2755 2.0169 1.6035 1.3653 1.3653 0.8290 0.8290
0.8469 0.4928 0.4928 0.6290 0.6290 0.0104 0.0104 0.2892 0.2892 0.0680
0.4703 0.4561 0.3286 0.3286 0.1539 0.1539 0.3718 0.1651 0.1699 0.1743
0.2105 0.3234 0.3234 0.3345 0.3261 0.3084 0.2467 0.2467 0.2470 0.2794
0.2676 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49623018
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406285.83440241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05258831
PAW double counting = 63413.92902726 -61793.67493560
entropy T*S EENTRO = -0.00028109
eigenvalues EBANDS = -2583.40420109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.42300450 eV
energy without entropy = -409.42272341 energy(sigma->0) = -409.42291080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 138) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14842
total energy-change (2. order) :-0.4049005E-01 (-0.2562024E-03)
number of electron 674.0000011 magnetization 0.4660952
augmentation part 200.5775875 magnetization -0.3157414
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.023969 electrons x Angstroem
Tr[quadrupol] -14364.547186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 2.625681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54908E+00 rms(broyden)= 0.54906E+00
rms(prec ) = 0.59544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
3.1178 3.1178 2.5572 2.3223 2.1543 1.6217 1.3537 1.3537 0.7283 0.7283
0.8556 0.7583 0.7583 0.0854 0.6129 0.6129 0.0149 0.2864 0.2864 0.0490
0.0490 0.4788 0.4556 0.3066 0.3066 0.2439 0.2439 0.1658 0.1658 0.1785
0.1785 0.2010 0.3546 0.3546 0.3455 0.3296 0.3135 0.3135 0.2442 0.2856
0.2667 0.2667 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27800144
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406280.72934036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06595252
PAW double counting = 63407.49326513 -61787.24373023
entropy T*S EENTRO = -0.00022096
eigenvalues EBANDS = -2590.34039202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46349454 eV
energy without entropy = -409.46327358 energy(sigma->0) = -409.46342089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 139) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11289
total energy-change (2. order) : 0.4159451E-01 (-0.4218901E-04)
number of electron 674.0000011 magnetization 0.4674826
augmentation part 200.5725254 magnetization -0.3153668
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.016643 electrons x Angstroem
Tr[quadrupol] -14364.598279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.823159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54483E+00 rms(broyden)= 0.54483E+00
rms(prec ) = 0.58980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6961
2.8134 3.1540 3.1540 2.3884 2.1513 1.6262 1.3541 1.3541 1.0345 1.0345
0.8561 0.6877 0.6877 0.2731 0.2731 0.0532 0.6124 0.6124 0.0373 0.0373
0.0492 0.4468 0.4468 0.0961 0.2978 0.2978 0.3688 0.3488 0.3488 0.1653
0.1653 0.1695 0.1874 0.3293 0.3116 0.3116 0.3061 0.2330 0.2330 0.2782
0.2782 0.2433 0.2664 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47548891
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406283.41983480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06238375
PAW double counting = 63412.94144555 -61792.69144770
entropy T*S EENTRO = -0.00030621
eigenvalues EBANDS = -2586.80259948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.42190003 eV
energy without entropy = -409.42159382 energy(sigma->0) = -409.42179796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 140) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6925
total energy-change (2. order) : 0.9263249E-03 (-0.9807772E-06)
number of electron 674.0000011 magnetization 0.4423488
augmentation part 200.5724615 magnetization -0.3405586
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.016503 electrons x Angstroem
Tr[quadrupol] -14364.599421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.807904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54441E+00 rms(broyden)= 0.54441E+00
rms(prec ) = 0.58938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
3.1170 2.9006 2.9006 2.3162 1.8329 1.4360 1.3061 1.3061 0.9016 0.9016
0.4046 0.4046 0.7545 0.6371 0.6308 0.0203 0.4953 0.0049 0.0594 0.1817
0.1817 0.4345 0.2789 0.2789 0.3884 0.3491 0.3372 0.3372 0.3225 0.3225
0.2782 0.2782 0.2762 0.2549 0.2365 0.2365 0.1682 0.1774 0.1738 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46023406
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406283.47463283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06296447
PAW double counting = 63413.03527926 -61792.78526404
entropy T*S EENTRO = -0.00030864
eigenvalues EBANDS = -2586.73221594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.42097371 eV
energy without entropy = -409.42066507 energy(sigma->0) = -409.42087083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 141) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.2317375E-01 (-0.5567877E-04)
number of electron 674.0000011 magnetization 0.4405702
augmentation part 200.5781892 magnetization -0.3434321
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.026222 electrons x Angstroem
Tr[quadrupol] -14364.534036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 2.872560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55775E+00 rms(broyden)= 0.55775E+00
rms(prec ) = 0.60380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
3.1235 2.9100 2.9100 2.3173 1.8407 1.4410 1.3118 1.3118 0.9065 0.9065
0.3996 0.3996 0.7547 0.6610 0.5878 0.5123 0.0113 0.0089 0.1854 0.1854
0.0596 0.3035 0.3035 0.4345 0.3878 0.2089 0.2089 0.1708 0.1708 0.1688
0.1772 0.3460 0.3349 0.3349 0.3186 0.3186 0.2459 0.2777 0.2777 0.2654
0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.52487735
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406280.25509560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06475707
PAW double counting = 63407.82618963 -61787.57899748
entropy T*S EENTRO = -0.00005388
eigenvalues EBANDS = -2591.03879448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44414746 eV
energy without entropy = -409.44409358 energy(sigma->0) = -409.44412950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 142) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7137
total energy-change (2. order) : 0.2325554E-02 (-0.2844566E-05)
number of electron 674.0000011 magnetization 0.4401228
augmentation part 200.5782408 magnetization -0.3445701
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.026853 electrons x Angstroem
Tr[quadrupol] -14364.529894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 2.941656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55947E+00 rms(broyden)= 0.55947E+00
rms(prec ) = 0.60545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6966
3.1207 3.3935 3.3935 2.1768 1.7521 1.4837 1.2752 1.2752 0.9384 0.9384
0.4204 0.4204 0.7724 0.6651 0.5942 0.5523 0.1379 0.1379 0.0000 0.1239
0.1239 0.0603 0.2883 0.2883 0.4237 0.3739 0.3739 0.1693 0.1720 0.1720
0.1782 0.2047 0.2047 0.3285 0.3285 0.3219 0.3219 0.2501 0.2621 0.2808
0.2808 0.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59397265
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406280.13831304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06357823
PAW double counting = 63408.35169901 -61788.10423290
entropy T*S EENTRO = -0.00000104
eigenvalues EBANDS = -2591.22149476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44182191 eV
energy without entropy = -409.44182087 energy(sigma->0) = -409.44182156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 143) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5573
total energy-change (2. order) : 0.6063835E-03 (-0.2553284E-06)
number of electron 674.0000011 magnetization 0.4493362
augmentation part 200.5782342 magnetization -0.3354103
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.026835 electrons x Angstroem
Tr[quadrupol] -14364.529909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 2.939694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55963E+00 rms(broyden)= 0.55963E+00
rms(prec ) = 0.60559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
3.8722 3.8722 2.8603 2.1827 1.7676 1.4836 1.1771 1.1771 1.0045 1.0045
0.4474 0.4474 0.7851 0.6819 0.1957 0.1957 0.5907 0.5502 0.0023 0.3037
0.3037 0.4255 0.0744 0.0744 0.1283 0.1283 0.3810 0.3810 0.1689 0.1721
0.1721 0.1830 0.3504 0.3211 0.3226 0.3226 0.2216 0.2502 0.2502 0.2527
0.2814 0.2814 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.59201065
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406280.14300395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06338965
PAW double counting = 63408.36420057 -61788.11679696
entropy T*S EENTRO = 0.00000038
eigenvalues EBANDS = -2591.21398580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.44121552 eV
energy without entropy = -409.44121590 energy(sigma->0) = -409.44121565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 144) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9048
total energy-change (2. order) :-0.2280652E-01 (-0.1651592E-04)
number of electron 674.0000011 magnetization 0.4474774
augmentation part 200.5800981 magnetization -0.3369723
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.030939 electrons x Angstroem
Tr[quadrupol] -14364.504939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 3.389244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55957E+00 rms(broyden)= 0.55957E+00
rms(prec ) = 0.60637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
3.3777 3.7349 3.7349 2.2383 1.7672 1.5099 1.1560 1.0098 1.0098 0.9160
0.9160 0.6509 0.6509 0.3527 0.3527 0.6007 0.6007 0.5497 0.1835 0.1835
0.0191 0.0050 0.0546 0.4517 0.4517 0.3916 0.2309 0.2309 0.1626 0.1626
0.1710 0.1710 0.1743 0.2347 0.2347 0.3505 0.3307 0.3307 0.3269 0.3102
0.2525 0.2866 0.2711 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.04155381
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406279.04236552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06753753
PAW double counting = 63407.26669577 -61787.01912509
entropy T*S EENTRO = 0.00015507
eigenvalues EBANDS = -2592.79144356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46402204 eV
energy without entropy = -409.46417711 energy(sigma->0) = -409.46407373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 145) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7907
total energy-change (2. order) :-0.9360570E-02 (-0.5072975E-05)
number of electron 674.0000011 magnetization 0.4449748
augmentation part 200.5808611 magnetization -0.3379499
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.032629 electrons x Angstroem
Tr[quadrupol] -14364.501613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 3.574382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56044E+00 rms(broyden)= 0.56044E+00
rms(prec ) = 0.60761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
3.8968 3.0475 3.0475 2.1688 1.4407 1.4407 1.2193 1.2193 0.9361 0.9361
0.4717 0.4717 0.6510 0.6510 0.4740 0.4740 0.5551 0.1643 0.1643 0.0035
0.0481 0.0481 0.4276 0.3735 0.3735 0.1153 0.1324 0.3357 0.3205 0.3205
0.2589 0.2589 0.2927 0.2834 0.2682 0.2334 0.1840 0.1726 0.1726 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.22668878
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406278.66896502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06961419
PAW double counting = 63407.07882286 -61786.83113004
entropy T*S EENTRO = 0.00030687
eigenvalues EBANDS = -2593.36169018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47338261 eV
energy without entropy = -409.47368948 energy(sigma->0) = -409.47348490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 146) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8090
total energy-change (2. order) : 0.1163602E-01 (-0.6064303E-05)
number of electron 674.0000011 magnetization 0.4485333
augmentation part 200.5795538 magnetization -0.3331233
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.028434 electrons x Angstroem
Tr[quadrupol] -14364.552067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 3.114896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55953E+00 rms(broyden)= 0.55953E+00
rms(prec ) = 0.60623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7037
4.0505 3.1605 3.1605 2.1033 1.4745 1.4745 1.2134 1.2134 0.9426 0.9426
0.4809 0.4809 0.6594 0.6594 0.5341 0.4030 0.4030 0.4775 0.1496 0.1496
0.0017 0.0395 0.0395 0.4117 0.3836 0.1103 0.3532 0.3339 0.3191 0.3191
0.2508 0.2508 0.2948 0.2760 0.2760 0.2402 0.1332 0.1602 0.1842 0.1686
0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.76720976
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406280.10821653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06944283
PAW double counting = 63407.14658195 -61786.90207119
entropy T*S EENTRO = 0.00013288
eigenvalues EBANDS = -2591.44779624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46174659 eV
energy without entropy = -409.46187947 energy(sigma->0) = -409.46179088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 147) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5912
total energy-change (2. order) :-0.1673857E-02 (-0.6955890E-06)
number of electron 674.0000011 magnetization 0.4416168
augmentation part 200.5795077 magnetization -0.3398515
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.028075 electrons x Angstroem
Tr[quadrupol] -14364.558477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 3.075534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55848E+00 rms(broyden)= 0.55848E+00
rms(prec ) = 0.60524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
3.5000 2.9655 2.9655 2.8435 1.5502 1.5502 1.2784 0.9006 0.9006 1.0885
1.0885 0.5457 0.5457 0.1231 0.6115 0.6115 0.5866 0.2976 0.2976 0.0104
0.1479 0.1479 0.0576 0.4149 0.3787 0.3727 0.1337 0.1742 0.1742 0.1880
0.1880 0.1682 0.1771 0.2558 0.2558 0.2567 0.2773 0.2773 0.2936 0.3318
0.3205 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.72784900
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406280.25537256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07006023
PAW double counting = 63407.12318508 -61786.87863935
entropy T*S EENTRO = 0.00009363
eigenvalues EBANDS = -2591.26356643
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46342045 eV
energy without entropy = -409.46351408 energy(sigma->0) = -409.46345166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 148) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8725
total energy-change (2. order) :-0.1397163E-01 (-0.1154846E-04)
number of electron 674.0000011 magnetization 0.4429482
augmentation part 200.5816147 magnetization -0.3417478
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.033669 electrons x Angstroem
Tr[quadrupol] -14364.509174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 3.688389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56372E+00 rms(broyden)= 0.56372E+00
rms(prec ) = 0.61096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
3.1209 3.3441 3.3441 2.8459 1.6060 1.4298 1.4298 1.1263 1.1263 0.8505
0.8505 0.5844 0.5844 0.3298 0.3298 0.6730 0.6730 0.1175 0.5573 0.1998
0.1998 0.0104 0.0566 0.4483 0.3877 0.3727 0.1309 0.1830 0.1830 0.1845
0.1845 0.1685 0.1712 0.2985 0.2985 0.3404 0.3278 0.3029 0.3029 0.2494
0.2494 0.2742 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34069346
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406278.46912598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07066981
PAW double counting = 63405.56292642 -61785.31915136
entropy T*S EENTRO = 0.00064390
eigenvalues EBANDS = -2593.67701826
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47739207 eV
energy without entropy = -409.47803597 energy(sigma->0) = -409.47760670
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 149) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7432
total energy-change (2. order) : 0.9545971E-02 (-0.6436415E-05)
number of electron 674.0000011 magnetization 0.4352532
augmentation part 200.5801154 magnetization -0.3460616
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.029406 electrons x Angstroem
Tr[quadrupol] -14364.547279
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction 3.221338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55951E+00 rms(broyden)= 0.55951E+00
rms(prec ) = 0.60651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7465
3.1188 3.7646 3.7646 2.9569 1.5728 1.4179 1.4179 1.1262 1.1262 0.8943
0.8943 0.7395 0.7395 0.9172 0.5802 0.5802 0.5834 0.2215 0.2215 0.0324
0.5144 0.0135 0.0466 0.4402 0.1087 0.3903 0.3663 0.3081 0.3081 0.1541
0.1541 0.1697 0.1685 0.1845 0.3367 0.3367 0.3248 0.2181 0.2954 0.2954
0.2802 0.2504 0.2504 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.87365079
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406279.77601452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07073883
PAW double counting = 63406.41249926 -61786.16773181
entropy T*S EENTRO = 0.00018683
eigenvalues EBANDS = -2591.89414541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46784610 eV
energy without entropy = -409.46803293 energy(sigma->0) = -409.46790838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 150) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12133
total energy-change (2. order) : 0.2943137E-01 (-0.6226140E-04)
number of electron 674.0000011 magnetization 0.3617749
augmentation part 200.5737804 magnetization -0.4122402
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.017422 electrons x Angstroem
Tr[quadrupol] -14364.647109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.908493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54737E+00 rms(broyden)= 0.54737E+00
rms(prec ) = 0.59328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7451
3.7055 3.5834 3.5834 2.1553 1.3263 1.3263 1.3102 1.1283 1.1283 0.6297
0.6297 0.9641 0.9511 0.2976 0.2976 0.5766 0.3619 0.3619 0.0008 0.4270
0.4270 0.4301 0.0583 0.2503 0.2503 0.3606 0.3306 0.3306 0.3028 0.2853
0.2853 0.2532 0.2532 0.2588 0.1511 0.1511 0.1517 0.1919 0.1718 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56082140
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406283.40745683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07090624
PAW double counting = 63409.46233487 -61789.21184672
entropy T*S EENTRO = -0.00027553
eigenvalues EBANDS = -2586.92586810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.43841473 eV
energy without entropy = -409.43813920 energy(sigma->0) = -409.43832289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 151) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17724
total energy-change (2. order) : 0.2752153E+00 (-0.3508750E-02)
number of electron 674.0000011 magnetization 0.2719696
augmentation part 200.3646627 magnetization 0.0316727
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 -0.067498 electrons x Angstroem
Tr[quadrupol] -14365.235689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -7.394194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98667E-01 rms(broyden)= 0.86768E-01
rms(prec ) = 0.96182E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7404
3.3195 3.7735 3.7735 2.1363 1.5207 1.5207 1.3496 0.9844 0.9844 0.6721
0.6721 0.9786 0.8281 0.8281 0.3034 0.3034 0.3858 0.3858 0.0033 0.1548
0.1548 0.0696 0.4310 0.4310 0.4317 0.3998 0.1482 0.1482 0.3399 0.3399
0.1548 0.1705 0.1705 0.1922 0.2938 0.2938 0.3001 0.2466 0.2466 0.2461
0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.25801003
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406309.94286340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.04276552
PAW double counting = 63446.95003134 -61826.67232684
entropy T*S EENTRO = -0.00493913
eigenvalues EBANDS = -2550.80684691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.16319944 eV
energy without entropy = -409.15826032 energy(sigma->0) = -409.16155307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 152) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17308
total energy-change (2. order) :-0.1043889E+00 (-0.1639329E-02)
number of electron 674.0000011 magnetization 0.3064233
augmentation part 200.2648928 magnetization 0.3273492
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.104972 electrons x Angstroem
Tr[quadrupol] -14365.353809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000322 eV
added-field ion interaction -10.872957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20207E+00 rms(broyden)= 0.19878E+00
rms(prec ) = 0.20854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7382
3.6615 3.7039 3.7039 2.1769 1.5074 1.5074 1.3488 1.0192 1.0192 0.5072
0.5072 0.9764 0.8995 0.8995 0.4753 0.4753 0.1992 0.1992 0.0028 0.3047
0.3047 0.4600 0.4329 0.4329 0.0673 0.4072 0.3615 0.1377 0.1377 0.3361
0.1636 0.1636 0.1726 0.1835 0.3070 0.2954 0.2954 0.2147 0.2601 0.2601
0.2450 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.77905872
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406319.28423417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97693640
PAW double counting = 63464.34950329 -61844.06443487
entropy T*S EENTRO = 0.00026062
eigenvalues EBANDS = -2538.03764824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26758830 eV
energy without entropy = -409.26784892 energy(sigma->0) = -409.26767518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 153) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13519
total energy-change (2. order) :-0.1679728E-02 (-0.2135668E-03)
number of electron 674.0000011 magnetization 0.3518278
augmentation part 200.2660992 magnetization 0.3649362
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.098733 electrons x Angstroem
Tr[quadrupol] -14365.369194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000285 eV
added-field ion interaction -8.164631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20073E+00 rms(broyden)= 0.20060E+00
rms(prec ) = 0.20999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
3.9078 3.9078 2.2279 2.4216 1.4537 1.4537 1.3367 0.9289 0.9289 0.6108
0.6108 0.9920 0.9171 0.9171 0.3104 0.3104 0.4819 0.4819 0.0028 0.3126
0.3126 0.0460 0.4752 0.4752 0.4673 0.1323 0.1323 0.4054 0.3750 0.1637
0.1637 0.1711 0.1786 0.2055 0.2055 0.3337 0.3067 0.2747 0.2747 0.2907
0.2907 0.2765 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.48742111
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406318.28664671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97474801
PAW double counting = 63469.84292327 -61849.56410501
entropy T*S EENTRO = 0.00029550
eigenvalues EBANDS = -2541.73687413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26926803 eV
energy without entropy = -409.26956353 energy(sigma->0) = -409.26936653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 154) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) : 0.1130306E-01 (-0.4514801E-04)
number of electron 674.0000011 magnetization 0.3954116
augmentation part 200.2664139 magnetization 0.4015596
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.093660 electrons x Angstroem
Tr[quadrupol] -14365.273643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction -8.303998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20236E+00 rms(broyden)= 0.20235E+00
rms(prec ) = 0.21153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7204
4.1508 4.1508 2.5413 1.0620 1.0620 1.6063 1.6063 0.6778 1.3561 1.1156
1.1156 0.8726 0.8726 0.9841 0.6058 0.6058 0.4843 0.4843 0.2590 0.2590
0.0140 0.0140 0.4613 0.2583 0.2583 0.1042 0.1042 0.4048 0.3641 0.3641
0.3507 0.1635 0.1635 0.1722 0.1791 0.2132 0.2132 0.2566 0.2566 0.3231
0.2883 0.2883 0.3049 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34808359
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406317.28830242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98006968
PAW double counting = 63474.21174246 -61853.93276353
entropy T*S EENTRO = 0.00035289
eigenvalues EBANDS = -2542.59011758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25796497 eV
energy without entropy = -409.25831786 energy(sigma->0) = -409.25808260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 155) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10905
total energy-change (2. order) : 0.8445983E-02 (-0.5956158E-04)
number of electron 674.0000011 magnetization 0.4631028
augmentation part 200.2647836 magnetization 0.4678798
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.099676 electrons x Angstroem
Tr[quadrupol] -14365.327387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -9.134846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21646E+00 rms(broyden)= 0.21646E+00
rms(prec ) = 0.22532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
5.4846 3.9746 2.0599 1.5948 1.5948 1.2373 1.2373 1.2980 1.0466 1.0466
1.0403 1.0403 0.4061 0.4061 0.6483 0.4912 0.4912 0.0718 0.5518 0.4691
0.0027 0.0261 0.3066 0.3066 0.3881 0.3881 0.2105 0.2105 0.1635 0.1635
0.1691 0.1691 0.1813 0.2531 0.2827 0.2827 0.3115 0.3115 0.2828 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.51720086
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406319.07625610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98650866
PAW double counting = 63476.10282520 -61855.82400494
entropy T*S EENTRO = 0.00037484
eigenvalues EBANDS = -2539.96913745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24951899 eV
energy without entropy = -409.24989383 energy(sigma->0) = -409.24964393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 156) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12902
total energy-change (2. order) : 0.2650817E-01 (-0.2140496E-03)
number of electron 674.0000011 magnetization 0.4703669
augmentation part 200.2644913 magnetization 0.4791023
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.098412 electrons x Angstroem
Tr[quadrupol] -14365.326969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -9.312586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23819E+00 rms(broyden)= 0.23818E+00
rms(prec ) = 0.24562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
6.6794 3.6590 2.1529 2.1529 2.0935 1.4847 1.4847 0.9325 0.9325 1.2560
1.0801 1.0801 0.3614 0.3614 0.4876 0.4876 0.6358 0.5977 0.0417 0.0028
0.0353 0.4611 0.3323 0.3323 0.4043 0.4043 0.1427 0.1427 0.1705 0.1705
0.1783 0.2234 0.2234 0.2518 0.2612 0.2612 0.3164 0.3164 0.2896 0.2896
0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.33946872
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406319.38202170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00210132
PAW double counting = 63476.02176763 -61855.73988799
entropy T*S EENTRO = 0.00099024
eigenvalues EBANDS = -2539.47839899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22301082 eV
energy without entropy = -409.22400106 energy(sigma->0) = -409.22334090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 157) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9308
total energy-change (2. order) : 0.3846473E-03 (-0.2245629E-04)
number of electron 674.0000011 magnetization 0.4925623
augmentation part 200.2630589 magnetization 0.5029107
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.101648 electrons x Angstroem
Tr[quadrupol] -14365.351691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -9.618877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24617E+00 rms(broyden)= 0.24617E+00
rms(prec ) = 0.25358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
6.2552 3.6473 2.4838 2.4838 2.0772 1.5957 1.5957 1.3442 0.8716 0.8716
1.0165 1.0165 0.8385 0.2781 0.2781 0.1019 0.5530 0.5530 0.5955 0.0028
0.4838 0.0397 0.3497 0.3497 0.4119 0.4119 0.1355 0.1355 0.1629 0.1707
0.1707 0.2047 0.2047 0.3319 0.3319 0.2816 0.2816 0.3045 0.3045 0.2506
0.2838 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.03315803
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406320.39046885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00208681
PAW double counting = 63477.61978705 -61857.33621111
entropy T*S EENTRO = 0.00092210
eigenvalues EBANDS = -2538.16487016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22262617 eV
energy without entropy = -409.22354828 energy(sigma->0) = -409.22293354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 158) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9615
total energy-change (2. order) : 0.1257669E-01 (-0.4183764E-04)
number of electron 674.0000011 magnetization 0.4866565
augmentation part 200.2625634 magnetization 0.5016857
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.102448 electrons x Angstroem
Tr[quadrupol] -14365.362666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000307 eV
added-field ion interaction -9.694487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25786E+00 rms(broyden)= 0.25786E+00
rms(prec ) = 0.26479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8206
6.6467 3.6036 2.4753 2.4753 1.9512 1.8459 1.8459 1.3394 0.8982 0.8982
0.9691 0.9691 0.9078 0.2579 0.5780 0.5780 0.5937 0.1729 0.1729 0.0028
0.4700 0.0473 0.3748 0.3748 0.3876 0.3876 0.3447 0.3447 0.3098 0.3098
0.1384 0.1384 0.1831 0.1831 0.1519 0.1717 0.1717 0.2193 0.2523 0.2673
0.3021 0.2908 0.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.95754412
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406320.68320539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00932605
PAW double counting = 63478.04080786 -61857.75609530
entropy T*S EENTRO = 0.00150128
eigenvalues EBANDS = -2537.79289806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21004948 eV
energy without entropy = -409.21155077 energy(sigma->0) = -409.21054991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 159) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6677
total energy-change (2. order) :-0.4377936E-02 (-0.2414770E-05)
number of electron 674.0000011 magnetization 0.4816266
augmentation part 200.2625275 magnetization 0.4955575
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.102734 electrons x Angstroem
Tr[quadrupol] -14365.365623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -9.721569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25495E+00 rms(broyden)= 0.25495E+00
rms(prec ) = 0.26200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8284
7.6381 3.8652 2.1407 2.1407 1.9496 1.8727 1.8727 1.3540 0.6695 0.6695
0.7429 0.7429 0.9672 0.9672 0.9459 0.1950 0.1950 0.6041 0.5075 0.5075
0.0030 0.0762 0.0762 0.4561 0.4561 0.3388 0.3388 0.1185 0.1185 0.4090
0.1689 0.1689 0.1722 0.1852 0.3353 0.2421 0.2421 0.2433 0.2861 0.2861
0.3129 0.3129 0.2687 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.93045949
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406320.75503650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00713264
PAW double counting = 63477.92095086 -61857.63612933
entropy T*S EENTRO = 0.00132413
eigenvalues EBANDS = -2537.69609865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21442742 eV
energy without entropy = -409.21575155 energy(sigma->0) = -409.21486880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 160) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12500
total energy-change (2. order) :-0.1805386E-02 (-0.1084828E-03)
number of electron 674.0000011 magnetization 0.4983322
augmentation part 200.2662047 magnetization 0.5098338
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.091457 electrons x Angstroem
Tr[quadrupol] -14365.283265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -8.654489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23743E+00 rms(broyden)= 0.23743E+00
rms(prec ) = 0.24405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
12.3986 3.5523 2.3858 2.3858 1.7377 1.7377 0.8985 0.8985 0.9266 0.9266
0.9741 0.9741 0.7298 0.7298 0.6856 0.6856 0.0960 0.1917 0.1917 0.0029
0.4829 0.0556 0.3481 0.3481 0.1298 0.1298 0.3908 0.3908 0.3585 0.1656
0.1711 0.1817 0.3032 0.3032 0.2029 0.2214 0.2476 0.2966 0.2829 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.99760377
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406317.43695086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00566298
PAW double counting = 63473.62983524 -61853.34697475
entropy T*S EENTRO = 0.00226446
eigenvalues EBANDS = -2542.08064359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21623281 eV
energy without entropy = -409.21849726 energy(sigma->0) = -409.21698763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 161) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11918
total energy-change (2. order) : 0.1953117E-01 (-0.8376213E-04)
number of electron 674.0000011 magnetization 0.4689208
augmentation part 200.2861492 magnetization 0.4264808
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.089648 electrons x Angstroem
Tr[quadrupol] -14365.297258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -8.215834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19873E+00 rms(broyden)= 0.19863E+00
rms(prec ) = 0.20166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9447
12.4392 3.2997 2.3805 2.3805 1.9209 1.9209 0.8870 0.8870 0.9864 0.9864
1.0989 0.8838 0.7147 0.7147 0.6315 0.6315 0.0808 0.1911 0.1911 0.0047
0.0347 0.4842 0.3570 0.3570 0.4162 0.3955 0.1253 0.1253 0.3577 0.1659
0.1659 0.1748 0.1825 0.2412 0.2412 0.2255 0.2963 0.2963 0.2682 0.2993
0.2923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.43626900
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406316.60808480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02092649
PAW double counting = 63471.03660228 -61850.75148327
entropy T*S EENTRO = 0.00027027
eigenvalues EBANDS = -2543.34417155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.19670163 eV
energy without entropy = -409.19697190 energy(sigma->0) = -409.19679172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 162) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.2180724E-01 (-0.8214729E-04)
number of electron 674.0000011 magnetization 0.4217650
augmentation part 200.2740410 magnetization 0.4167267
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.087674 electrons x Angstroem
Tr[quadrupol] -14365.309852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000225 eV
added-field ion interaction -7.250097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21543E+00 rms(broyden)= 0.21541E+00
rms(prec ) = 0.22055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9420
12.2762 3.4990 2.2363 2.2363 2.2353 2.2353 1.0842 1.0842 0.8033 0.8033
1.1269 0.7832 0.7832 0.5267 0.5267 0.5665 0.5665 0.6246 0.0463 0.0463
0.0058 0.1658 0.1658 0.4739 0.1588 0.1588 0.3865 0.3865 0.3374 0.3374
0.2610 0.2610 0.1663 0.1737 0.1832 0.1920 0.3006 0.3006 0.2940 0.2490
0.2490 0.2682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.40201556
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406315.80814879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00745782
PAW double counting = 63469.82115038 -61849.53881419
entropy T*S EENTRO = 0.00207099
eigenvalues EBANDS = -2545.11721060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21850887 eV
energy without entropy = -409.22057987 energy(sigma->0) = -409.21919920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 163) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12324
total energy-change (2. order) :-0.9225441E-02 (-0.1248673E-03)
number of electron 674.0000011 magnetization 0.3568740
augmentation part 200.2748692 magnetization 0.3556963
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.082931 electrons x Angstroem
Tr[quadrupol] -14365.287098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction -6.610506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20001E+00 rms(broyden)= 0.20000E+00
rms(prec ) = 0.20569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
12.5713 3.9095 2.3535 2.3535 2.2444 2.2444 1.1680 1.1680 0.8512 0.8512
1.1244 0.8455 0.8455 0.6007 0.6007 0.6271 0.6271 0.5827 0.1301 0.1301
0.0209 0.0280 0.0280 0.4722 0.3922 0.3922 0.1581 0.1581 0.2587 0.2587
0.3364 0.3364 0.3542 0.1670 0.1670 0.1827 0.1967 0.2258 0.2947 0.2871
0.2871 0.2586 0.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.04163060
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406313.85094288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00249575
PAW double counting = 63466.79982073 -61846.52173643
entropy T*S EENTRO = 0.00244217
eigenvalues EBANDS = -2547.71441419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22773431 eV
energy without entropy = -409.23017648 energy(sigma->0) = -409.22854837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 164) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12909
total energy-change (2. order) :-0.7227529E-02 (-0.1459450E-03)
number of electron 674.0000011 magnetization 0.2463780
augmentation part 200.2787541 magnetization 0.2462731
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.075900 electrons x Angstroem
Tr[quadrupol] -14365.239046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000169 eV
added-field ion interaction -5.823596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17611E+00 rms(broyden)= 0.17611E+00
rms(prec ) = 0.18186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9672
12.1792 4.1733 2.5672 2.5672 2.2369 2.2369 1.1938 1.1938 0.9751 0.9751
1.0639 1.0639 0.6303 0.6303 0.7616 0.6603 0.6603 0.6437 0.1375 0.1375
0.0406 0.0056 0.0286 0.4812 0.4451 0.1722 0.1722 0.3829 0.3363 0.3363
0.2720 0.2720 0.3549 0.1649 0.1694 0.1825 0.1825 0.1981 0.2505 0.2882
0.2882 0.2990 0.2689 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82857272
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406311.15977004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99824129
PAW double counting = 63464.54766592 -61844.27172110
entropy T*S EENTRO = 0.00243019
eigenvalues EBANDS = -2551.19335077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23496184 eV
energy without entropy = -409.23739203 energy(sigma->0) = -409.23577191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 165) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15048
total energy-change (2. order) :-0.1811588E-01 (-0.5647857E-03)
number of electron 674.0000011 magnetization 0.1290205
augmentation part 200.2814534 magnetization 0.1336622
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.064377 electrons x Angstroem
Tr[quadrupol] -14365.144711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -4.939446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13724E+00 rms(broyden)= 0.13722E+00
rms(prec ) = 0.14418E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
5.8032 5.8032 2.1261 1.8657 1.8657 1.6739 1.1115 1.1115 1.1579 1.1579
1.0117 0.6833 0.6833 0.7535 0.6583 0.6583 0.0917 0.0170 0.0814 0.0814
0.0195 0.4882 0.4882 0.4135 0.4135 0.3168 0.3168 0.1543 0.1543 0.1718
0.1718 0.2062 0.2062 0.3027 0.3027 0.2731 0.2731 0.2531 0.2702 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71277075
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406307.33464863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98633373
PAW double counting = 63460.89215443 -61840.61786674
entropy T*S EENTRO = 0.00225842
eigenvalues EBANDS = -2555.90704961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25307772 eV
energy without entropy = -409.25533614 energy(sigma->0) = -409.25383053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 166) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15390
total energy-change (2. order) :-0.2092541E-02 (-0.4922745E-03)
number of electron 674.0000011 magnetization 0.0337650
augmentation part 200.2889375 magnetization 0.0469239
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.048278 electrons x Angstroem
Tr[quadrupol] -14365.020164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -3.416114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98645E-01 rms(broyden)= 0.98626E-01
rms(prec ) = 0.10560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
5.3699 5.3699 2.0989 2.0989 2.1208 1.6437 1.0023 1.0023 1.1338 1.1338
1.0004 0.7615 0.7615 0.8185 0.6225 0.6225 0.1194 0.1194 0.4899 0.4899
0.0041 0.0849 0.0849 0.3397 0.3397 0.4475 0.4475 0.1701 0.1701 0.3283
0.3283 0.1678 0.1688 0.3268 0.1928 0.2119 0.2700 0.2700 0.2460 0.2673
0.2732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.23615523
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406301.71471697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98195425
PAW double counting = 63454.15624647 -61833.88003437
entropy T*S EENTRO = 0.00244116
eigenvalues EBANDS = -2563.05018597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25517026 eV
energy without entropy = -409.25761143 energy(sigma->0) = -409.25598398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 167) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14893
total energy-change (2. order) :-0.1521249E-02 (-0.5026115E-03)
number of electron 674.0000011 magnetization -0.0472392
augmentation part 200.2960845 magnetization -0.0383731
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.036619 electrons x Angstroem
Tr[quadrupol] -14364.929154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -2.481914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67591E-01 rms(broyden)= 0.67543E-01
rms(prec ) = 0.74510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8762
6.8825 6.8825 2.1383 1.8509 1.8509 1.6564 0.7989 0.7989 1.1785 1.1785
0.9968 0.8429 0.8429 0.8180 0.2325 0.6683 0.6683 0.5233 0.5233 0.0063
0.0946 0.0946 0.0323 0.3436 0.3436 0.4482 0.4482 0.1799 0.1799 0.1652
0.1685 0.3489 0.3248 0.3248 0.1885 0.2213 0.2213 0.2722 0.2722 0.2424
0.2663 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17038476
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406297.91138100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97873206
PAW double counting = 63449.66123092 -61829.38713750
entropy T*S EENTRO = 0.00195786
eigenvalues EBANDS = -2567.78344855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25669151 eV
energy without entropy = -409.25864937 energy(sigma->0) = -409.25734413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 168) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14372
total energy-change (2. order) : 0.5605427E-02 (-0.3880926E-03)
number of electron 674.0000011 magnetization -0.1061801
augmentation part 200.3019180 magnetization -0.1063848
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.027116 electrons x Angstroem
Tr[quadrupol] -14364.881007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.433311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55748E-01 rms(broyden)= 0.55677E-01
rms(prec ) = 0.60988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9670
8.3733 8.3733 2.4779 2.1833 2.1833 1.8422 1.2677 1.2677 1.3708 0.8067
0.8067 0.7652 0.7652 0.8050 0.8050 0.2459 0.2459 0.5541 0.5541 0.3220
0.3220 0.0011 0.0431 0.1220 0.1220 0.4651 0.4194 0.4194 0.2048 0.2048
0.3459 0.3170 0.3170 0.1673 0.1673 0.1680 0.1891 0.2185 0.2430 0.2936
0.2646 0.2709 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.21900550
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406294.98584998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97997372
PAW double counting = 63445.41563368 -61825.14208332
entropy T*S EENTRO = 0.00335446
eigenvalues EBANDS = -2571.75409009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25108609 eV
energy without entropy = -409.25444055 energy(sigma->0) = -409.25220424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 169) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13686
total energy-change (2. order) :-0.4531189E-02 (-0.2721258E-03)
number of electron 674.0000011 magnetization -0.2599311
augmentation part 200.4248101 magnetization 0.1082367
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.019933 electrons x Angstroem
Tr[quadrupol] -14364.827296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -0.934653 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26945E+00 rms(broyden)= 0.26712E+00
rms(prec ) = 0.28323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9138
7.2817 7.2817 3.3023 2.1393 2.1393 1.2561 1.2561 1.5177 1.5177 0.7401
0.7401 0.8441 0.8441 0.7488 0.7488 0.3461 0.3461 0.6144 0.0591 0.0591
0.0015 0.4828 0.4828 0.1189 0.1189 0.4784 0.4784 0.2074 0.2074 0.3678
0.3678 0.2748 0.2748 0.3298 0.2888 0.2888 0.2691 0.2632 0.2451 0.1648
0.1648 0.1743 0.1852 0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71767329
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406292.72601610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.98191594
PAW double counting = 63442.37375995 -61822.10126018
entropy T*S EENTRO = -0.00525638
eigenvalues EBANDS = -2574.50940375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25561727 eV
energy without entropy = -409.25036090 energy(sigma->0) = -409.25386515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 170) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15677
total energy-change (2. order) : 0.5622773E-02 (-0.8356637E-03)
number of electron 674.0000011 magnetization -0.2159061
augmentation part 200.4234212 magnetization 0.1864042
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.038024 electrons x Angstroem
Tr[quadrupol] -14364.948221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -2.350222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23810E+00 rms(broyden)= 0.23788E+00
rms(prec ) = 0.25462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
4.9564 4.9564 4.2874 2.2120 2.2120 1.4705 1.4705 1.2300 0.8027 0.8027
0.7586 0.6395 0.6395 0.1859 0.6129 0.2691 0.2691 0.0022 0.1431 0.1431
0.5549 0.3123 0.3123 0.4693 0.0759 0.3912 0.3912 0.1161 0.3731 0.3731
0.1687 0.1687 0.1878 0.2411 0.2411 0.2956 0.2956 0.3091 0.2755 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30207338
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406297.14899993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97790483
PAW double counting = 63450.53459346 -61830.25406644
entropy T*S EENTRO = -0.00552370
eigenvalues EBANDS = -2568.66894603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24999450 eV
energy without entropy = -409.24447080 energy(sigma->0) = -409.24815327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 171) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15060
total energy-change (2. order) :-0.5378731E-01 (-0.2769733E-03)
number of electron 674.0000011 magnetization -0.2513815
augmentation part 200.5482901 magnetization 0.4875205
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.018692 electrons x Angstroem
Tr[quadrupol] -14364.755543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.378380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53304E+00 rms(broyden)= 0.53197E+00
rms(prec ) = 0.56902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8312
4.4758 4.8214 4.8214 2.1644 2.1644 1.4613 1.4613 1.2163 0.8053 0.8053
0.3442 0.7496 0.7496 0.7152 0.3683 0.3683 0.2069 0.2069 0.0043 0.1703
0.1703 0.0538 0.5474 0.5032 0.5032 0.1056 0.3878 0.3878 0.3697 0.3697
0.1562 0.1684 0.1875 0.1875 0.2331 0.2331 0.2878 0.2878 0.3063 0.2711
0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.27394703
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406292.07753326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.99322642
PAW double counting = 63444.11147433 -61823.84054422
entropy T*S EENTRO = 0.00064976
eigenvalues EBANDS = -2574.77797181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30378181 eV
energy without entropy = -409.30443157 energy(sigma->0) = -409.30399839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 172) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12834
total energy-change (2. order) : 0.3165339E-01 (-0.1979590E-03)
number of electron 674.0000011 magnetization -0.2555590
augmentation part 200.5486937 magnetization 0.4873354
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.020256 electrons x Angstroem
Tr[quadrupol] -14364.792018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.735530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52360E+00 rms(broyden)= 0.52355E+00
rms(prec ) = 0.56114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8161
4.5169 4.6338 4.6338 2.1116 2.1116 0.9881 1.4115 1.4115 1.2223 0.7453
0.7453 0.8033 0.8033 0.7252 0.1888 0.1888 0.0547 0.3251 0.3251 0.5512
0.0027 0.4851 0.4851 0.2498 0.2498 0.3984 0.3984 0.0902 0.1108 0.3708
0.3708 0.1497 0.1711 0.1711 0.1912 0.2329 0.2329 0.2795 0.2795 0.3047
0.2711 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.91679574
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406292.53479143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01792019
PAW double counting = 63444.41637625 -61824.14744468
entropy T*S EENTRO = 0.00032425
eigenvalues EBANDS = -2573.95427869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27212842 eV
energy without entropy = -409.27245267 energy(sigma->0) = -409.27223650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 173) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8583
total energy-change (2. order) : 0.9110439E-02 (-0.9806565E-05)
number of electron 674.0000011 magnetization -0.2955019
augmentation part 200.5487497 magnetization 0.4475676
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.020423 electrons x Angstroem
Tr[quadrupol] -14364.757757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.871681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52253E+00 rms(broyden)= 0.52253E+00
rms(prec ) = 0.56020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8380
5.5382 4.7272 4.7272 2.2682 2.2061 0.8865 1.4004 1.4004 1.1727 0.7359
0.7359 0.8046 0.8046 0.7753 0.2231 0.2231 0.1265 0.1265 0.2546 0.2546
0.5660 0.0019 0.3775 0.3775 0.4877 0.4877 0.4541 0.3997 0.0918 0.3462
0.3462 0.1178 0.3113 0.2739 0.2739 0.2767 0.2767 0.2343 0.2343 0.1922
0.1689 0.1689 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.78064486
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406292.64624823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02422174
PAW double counting = 63444.31489312 -61824.04584119
entropy T*S EENTRO = 0.00028851
eigenvalues EBANDS = -2573.70394673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26301798 eV
energy without entropy = -409.26330649 energy(sigma->0) = -409.26311415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 174) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.2390222E-01 (-0.9167445E-04)
number of electron 674.0000011 magnetization -0.3352987
augmentation part 200.5502891 magnetization 0.4077709
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.021359 electrons x Angstroem
Tr[quadrupol] -14364.732266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -2.021208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51142E+00 rms(broyden)= 0.51141E+00
rms(prec ) = 0.55005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
7.8943 4.7147 4.7147 2.4556 2.1950 1.3467 1.3467 0.8174 0.8174 1.2126
0.8053 0.8053 0.7965 0.7965 0.7736 0.1698 0.1434 0.1434 0.5657 0.5249
0.5249 0.0023 0.2291 0.2291 0.3809 0.3809 0.0595 0.4438 0.4298 0.1224
0.3535 0.3535 0.1668 0.1668 0.1715 0.1919 0.2489 0.2489 0.2344 0.3001
0.3001 0.2695 0.2695 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63111638
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406292.44236906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02680978
PAW double counting = 63443.42167445 -61823.15201197
entropy T*S EENTRO = -0.00015526
eigenvalues EBANDS = -2573.78495446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28692020 eV
energy without entropy = -409.28676494 energy(sigma->0) = -409.28686845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 175) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12764
total energy-change (2. order) : 0.2515134E-01 (-0.8824860E-04)
number of electron 674.0000011 magnetization -0.3709114
augmentation part 200.5426720 magnetization 0.3716866
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.035922 electrons x Angstroem
Tr[quadrupol] -14364.835577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -3.399281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49495E+00 rms(broyden)= 0.49495E+00
rms(prec ) = 0.53274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
7.1839 2.4962 2.3168 2.3168 1.5884 1.4394 1.4394 0.6359 0.6359 0.8759
0.8759 0.6726 0.6726 0.1314 0.4775 0.4775 0.5637 0.5637 0.0036 0.0257
0.3294 0.3294 0.4692 0.4436 0.4436 0.3761 0.1269 0.2358 0.2358 0.3182
0.3099 0.2900 0.2655 0.2655 0.2413 0.1827 0.1827 0.1808 0.1641 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25301852
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406296.37798823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02837457
PAW double counting = 63446.57279233 -61826.30103684
entropy T*S EENTRO = 0.00015671
eigenvalues EBANDS = -2568.45005585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.26176886 eV
energy without entropy = -409.26192557 energy(sigma->0) = -409.26182110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 176) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9909
total energy-change (2. order) :-0.9039942E-02 (-0.1957286E-04)
number of electron 674.0000011 magnetization -0.4740174
augmentation part 200.5432665 magnetization 0.2757434
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.034974 electrons x Angstroem
Tr[quadrupol] -14364.891294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -3.100868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49497E+00 rms(broyden)= 0.49497E+00
rms(prec ) = 0.53371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
4.2597 2.6127 2.5085 2.2535 2.2535 1.5726 1.4365 1.4365 0.7844 0.7844
0.8940 0.8940 0.7215 0.7215 0.6130 0.0268 0.0268 0.3638 0.3638 0.5434
0.4345 0.4345 0.4774 0.1283 0.1283 0.4197 0.3794 0.1062 0.1062 0.3411
0.3126 0.2975 0.2677 0.2677 0.2444 0.2444 0.2640 0.1832 0.1676 0.1729
0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55143441
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406296.56114022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03204674
PAW double counting = 63445.74531627 -61825.47234786
entropy T*S EENTRO = -0.00002058
eigenvalues EBANDS = -2568.57906751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27080880 eV
energy without entropy = -409.27078822 energy(sigma->0) = -409.27080194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 177) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13357
total energy-change (2. order) :-0.2522508E-01 (-0.2653789E-03)
number of electron 674.0000011 magnetization -0.4913812
augmentation part 200.5437441 magnetization 0.2659410
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.038864 electrons x Angstroem
Tr[quadrupol] -14364.913396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -3.329789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47422E+00 rms(broyden)= 0.47422E+00
rms(prec ) = 0.51448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
5.1426 2.5176 1.3810 1.5530 1.5530 1.2525 1.2525 1.6582 1.6582 1.2541
1.2541 0.7646 0.7646 0.7157 0.7157 0.0283 0.0283 0.4014 0.4014 0.5370
0.1347 0.1347 0.4351 0.4351 0.4774 0.1110 0.1110 0.3930 0.3930 0.1798
0.1686 0.1713 0.1713 0.3204 0.3204 0.3153 0.3020 0.2592 0.2592 0.2492
0.2492 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32250482
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406297.15104155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03781392
PAW double counting = 63448.73759988 -61828.46039522
entropy T*S EENTRO = -0.00030790
eigenvalues EBANDS = -2567.79517776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29603388 eV
energy without entropy = -409.29572597 energy(sigma->0) = -409.29593124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 178) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12478
total energy-change (2. order) : 0.3708947E-01 (-0.6149547E-04)
number of electron 674.0000011 magnetization -0.4935877
augmentation part 200.5362949 magnetization 0.2644255
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.051725 electrons x Angstroem
Tr[quadrupol] -14365.005046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -4.431673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46561E+00 rms(broyden)= 0.46561E+00
rms(prec ) = 0.50430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7674
4.2262 4.2262 2.4300 1.9137 1.9137 2.0593 1.5188 1.2347 1.2347 0.8132
0.8132 0.8907 0.8907 0.6139 0.6139 0.5392 0.4830 0.4830 0.4737 0.4737
0.0270 0.0270 0.1055 0.1055 0.4646 0.3983 0.1551 0.1551 0.3733 0.1418
0.1491 0.1670 0.1733 0.1961 0.2372 0.2564 0.2564 0.2659 0.2659 0.2858
0.3200 0.3200 0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22058648
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406300.76273285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03801584
PAW double counting = 63453.62143415 -61833.34423607
entropy T*S EENTRO = -0.00002339
eigenvalues EBANDS = -2563.04495853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25894441 eV
energy without entropy = -409.25892102 energy(sigma->0) = -409.25893661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 179) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7887
total energy-change (2. order) : 0.6767196E-02 (-0.4261693E-05)
number of electron 674.0000011 magnetization -0.4979927
augmentation part 200.5345936 magnetization 0.2597450
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.054226 electrons x Angstroem
Tr[quadrupol] -14365.024324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -4.645979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46359E+00 rms(broyden)= 0.46359E+00
rms(prec ) = 0.50195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8961
7.3198 7.3198 2.2302 2.2302 1.8791 1.8791 1.4810 1.2540 1.2540 0.9064
0.9064 0.6825 0.6825 0.7939 0.7939 0.5447 0.4547 0.4547 0.4541 0.4541
0.4711 0.0758 0.0758 0.0157 0.0371 0.2592 0.2592 0.3787 0.3787 0.1448
0.1448 0.1681 0.1705 0.1705 0.1897 0.3313 0.3152 0.2805 0.2805 0.2505
0.2505 0.2546 0.2676 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00627269
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406301.49213159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03712912
PAW double counting = 63454.43900641 -61834.16138708
entropy T*S EENTRO = 0.00011227
eigenvalues EBANDS = -2562.09414896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25217721 eV
energy without entropy = -409.25228948 energy(sigma->0) = -409.25221463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 180) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6489
total energy-change (2. order) : 0.5676976E-03 (-0.1238060E-05)
number of electron 674.0000011 magnetization -0.4553447
augmentation part 200.5342322 magnetization 0.3025660
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.054878 electrons x Angstroem
Tr[quadrupol] -14365.028201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction -4.701860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46209E+00 rms(broyden)= 0.46209E+00
rms(prec ) = 0.50044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8162
5.1983 5.1983 2.6973 2.6973 2.0701 1.4513 0.9078 0.9078 0.9964 0.9086
0.9086 0.8989 0.5013 0.5013 0.5584 0.0481 0.0481 0.4762 0.4762 0.0638
0.4186 0.3526 0.3526 0.2287 0.2287 0.3552 0.2581 0.2581 0.3262 0.2985
0.2985 0.1308 0.1434 0.1859 0.1859 0.1723 0.1782 0.2656 0.2486 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95038926
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406301.67159487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.03677579
PAW double counting = 63454.69328689 -61834.41530134
entropy T*S EENTRO = 0.00012309
eigenvalues EBANDS = -2561.85825828
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25160951 eV
energy without entropy = -409.25173260 energy(sigma->0) = -409.25165054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 181) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13036
total energy-change (2. order) : 0.4812573E-01 (-0.1477989E-03)
number of electron 674.0000011 magnetization -0.4310785
augmentation part 200.5033254 magnetization 0.2568156
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.064083 electrons x Angstroem
Tr[quadrupol] -14365.112435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000120 eV
added-field ion interaction -5.490463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41226E+00 rms(broyden)= 0.41221E+00
rms(prec ) = 0.44480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
5.4819 5.4819 2.6084 2.6084 2.0718 1.4463 1.0119 0.9877 0.9877 0.9183
0.9183 0.7823 0.5432 0.5432 0.5499 0.4782 0.4782 0.0409 0.0409 0.1515
0.1515 0.4181 0.3739 0.3739 0.1012 0.2621 0.2621 0.1333 0.3340 0.3340
0.1687 0.1725 0.1789 0.2026 0.2889 0.2889 0.2813 0.2556 0.2556 0.2488
0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.16175477
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406304.83779047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02892910
PAW double counting = 63459.06971519 -61838.79109709
entropy T*S EENTRO = -0.00074358
eigenvalues EBANDS = -2557.84722166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20348379 eV
energy without entropy = -409.20274021 energy(sigma->0) = -409.20323593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 182) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9042
total energy-change (2. order) :-0.3598586E-02 (-0.1518750E-04)
number of electron 674.0000011 magnetization -0.4050286
augmentation part 200.4900659 magnetization 0.2396791
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.063493 electrons x Angstroem
Tr[quadrupol] -14365.101405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -5.439914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38134E+00 rms(broyden)= 0.38131E+00
rms(prec ) = 0.41152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8139
5.7538 5.7538 2.5011 2.5011 2.0565 1.4419 1.0774 1.0774 1.0608 0.8698
0.8698 0.7559 0.1685 0.5425 0.5425 0.5286 0.5286 0.0440 0.0440 0.5198
0.1386 0.1386 0.2363 0.2363 0.3722 0.3722 0.4062 0.1137 0.3691 0.1462
0.2873 0.2873 0.3341 0.1706 0.1777 0.1959 0.2085 0.3024 0.2936 0.2445
0.2556 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.21230567
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406304.81561502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02169698
PAW double counting = 63459.52842189 -61839.25044563
entropy T*S EENTRO = -0.00188800
eigenvalues EBANDS = -2557.91452819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20708237 eV
energy without entropy = -409.20519437 energy(sigma->0) = -409.20645304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 183) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8857
total energy-change (2. order) : 0.1574109E-02 (-0.1637725E-04)
number of electron 674.0000011 magnetization -0.3794558
augmentation part 200.4597153 magnetization 0.1702506
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.063565 electrons x Angstroem
Tr[quadrupol] -14365.055474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -5.825441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30810E+00 rms(broyden)= 0.30797E+00
rms(prec ) = 0.33303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8066
5.2107 5.2107 2.8983 2.8983 2.0610 1.4249 1.1360 1.1360 1.1013 0.9023
0.9023 0.3599 0.3599 0.5600 0.5600 0.6095 0.5736 0.5736 0.1003 0.1003
0.0021 0.4975 0.4366 0.4366 0.3597 0.3597 0.2005 0.2005 0.1251 0.3299
0.2910 0.2910 0.1425 0.1594 0.1709 0.1875 0.1974 0.3027 0.2948 0.2722
0.2397 0.2529 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82677850
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406305.06230302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01521903
PAW double counting = 63459.97194973 -61839.69498743
entropy T*S EENTRO = -0.00396223
eigenvalues EBANDS = -2557.27117278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20550827 eV
energy without entropy = -409.20154604 energy(sigma->0) = -409.20418752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 184) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11848
total energy-change (2. order) :-0.2121969E-02 (-0.5466546E-04)
number of electron 674.0000011 magnetization -0.3984728
augmentation part 200.3983639 magnetization -0.0422804
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.067605 electrons x Angstroem
Tr[quadrupol] -14365.068800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -6.397349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15283E+00 rms(broyden)= 0.15169E+00
rms(prec ) = 0.16613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8349
5.8555 5.8555 2.6698 2.6698 2.0983 0.6956 0.6956 1.4492 1.2463 1.2463
1.0852 0.9167 0.9167 0.5807 0.5807 0.5895 0.5895 0.0438 0.0438 0.5170
0.5170 0.4928 0.3204 0.3204 0.0941 0.0941 0.3617 0.3617 0.1307 0.2095
0.2095 0.1698 0.1698 0.1932 0.1932 0.3309 0.3309 0.3163 0.2256 0.2964
0.2462 0.2701 0.2701 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.25485531
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406306.07119161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00192420
PAW double counting = 63460.65078387 -61840.37449679
entropy T*S EENTRO = -0.00556811
eigenvalues EBANDS = -2555.67690704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20763023 eV
energy without entropy = -409.20206212 energy(sigma->0) = -409.20577420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 185) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15659
total energy-change (2. order) :-0.2765556E-01 (-0.3358199E-03)
number of electron 674.0000011 magnetization -0.4673882
augmentation part 200.2727903 magnetization -0.4767375
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.088380 electrons x Angstroem
Tr[quadrupol] -14365.237402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -8.099568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21804E+00 rms(broyden)= 0.21481E+00
rms(prec ) = 0.22138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8141
6.0191 6.0191 2.0977 1.6201 1.6201 0.8768 0.8768 1.2042 1.2042 1.1430
1.0104 0.6710 0.6710 0.6689 0.6689 0.0440 0.0440 0.3469 0.3469 0.4424
0.4424 0.0670 0.4320 0.1040 0.3490 0.3490 0.1867 0.1867 0.1461 0.1675
0.3159 0.1867 0.2114 0.2414 0.2414 0.2385 0.2958 0.2608 0.2608 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55254113
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406312.08326872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97924947
PAW double counting = 63467.84121231 -61847.56221195
entropy T*S EENTRO = 0.00258757
eigenvalues EBANDS = -2547.97836555
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23528580 eV
energy without entropy = -409.23787337 energy(sigma->0) = -409.23614832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 186) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15538
total energy-change (2. order) :-0.4601900E-03 (-0.4927216E-03)
number of electron 674.0000011 magnetization -0.4597398
augmentation part 200.2677786 magnetization -0.4587772
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.104349 electrons x Angstroem
Tr[quadrupol] -14365.369899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction -9.251756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24377E+00 rms(broyden)= 0.24364E+00
rms(prec ) = 0.25126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8166
6.2027 6.2027 2.2145 1.7156 1.7156 1.2141 1.2141 1.1432 0.8003 0.8003
0.9526 0.6514 0.6514 0.6718 0.6718 0.3773 0.3773 0.0399 0.0399 0.4771
0.4771 0.0660 0.4317 0.1046 0.3469 0.3469 0.2477 0.2477 0.1798 0.1798
0.1665 0.1665 0.3311 0.1867 0.2993 0.2993 0.2771 0.2482 0.2482 0.2384
0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.40026343
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406316.53937767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97655193
PAW double counting = 63472.83899948 -61852.55767617
entropy T*S EENTRO = 0.00115236
eigenvalues EBANDS = -2542.36862930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23574599 eV
energy without entropy = -409.23689835 energy(sigma->0) = -409.23613011
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 187) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.2433821E-02 (-0.6977361E-04)
number of electron 674.0000011 magnetization -0.4638632
augmentation part 200.2692405 magnetization -0.4564065
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.102722 electrons x Angstroem
Tr[quadrupol] -14365.423558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -8.188029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23089E+00 rms(broyden)= 0.23088E+00
rms(prec ) = 0.23873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8281
6.7968 6.7968 2.1575 1.5347 1.5347 1.2640 1.2640 0.9471 0.9471 0.8248
0.8248 0.5712 0.5712 0.7184 0.6316 0.6316 0.2940 0.2940 0.5517 0.0405
0.0405 0.4388 0.4388 0.3682 0.3682 0.1036 0.1752 0.1752 0.2366 0.2366
0.1520 0.1715 0.1715 0.1872 0.3485 0.3287 0.2996 0.2996 0.2827 0.2442
0.2587 0.2587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.46400043
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406316.09093085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97752060
PAW double counting = 63471.09301209 -61850.81414102
entropy T*S EENTRO = 0.00088526
eigenvalues EBANDS = -2543.88149626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23817981 eV
energy without entropy = -409.23906507 energy(sigma->0) = -409.23847490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 188) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8080
total energy-change (2. order) : 0.2630291E-02 (-0.5723850E-05)
number of electron 674.0000011 magnetization -0.4140378
augmentation part 200.2689597 magnetization -0.4057709
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.102733 electrons x Angstroem
Tr[quadrupol] -14365.474840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -7.575911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23007E+00 rms(broyden)= 0.23007E+00
rms(prec ) = 0.23796E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
6.4639 6.4639 2.1065 2.1065 1.4025 1.4025 1.1951 1.1951 1.3013 0.7439
0.7439 1.0733 0.6656 0.6656 0.6789 0.6789 0.5160 0.5160 0.3171 0.3171
0.0337 0.0337 0.4367 0.4367 0.0800 0.3747 0.3747 0.3393 0.1739 0.1739
0.1370 0.1676 0.1676 0.1880 0.2381 0.2381 0.2280 0.2971 0.2971 0.2577
0.2577 0.2825 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.07611761
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406316.18504330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97966596
PAW double counting = 63470.29146742 -61850.01144630
entropy T*S EENTRO = 0.00089805
eigenvalues EBANDS = -2544.40017889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23554952 eV
energy without entropy = -409.23644757 energy(sigma->0) = -409.23584887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 189) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12493
total energy-change (2. order) :-0.2665844E-02 (-0.1129967E-03)
number of electron 674.0000011 magnetization -0.3237209
augmentation part 200.2730858 magnetization -0.3215699
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.092095 electrons x Angstroem
Tr[quadrupol] -14365.409548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000248 eV
added-field ion interaction -6.516627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21026E+00 rms(broyden)= 0.21026E+00
rms(prec ) = 0.21777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8575
6.2973 6.2973 2.6598 2.6598 1.5760 1.5760 1.5226 1.1252 1.1252 1.1629
0.7091 0.7091 0.7430 0.7430 0.6930 0.6930 0.0312 0.0312 0.4812 0.4812
0.2809 0.2809 0.4925 0.4925 0.0825 0.3897 0.3897 0.1326 0.1326 0.3487
0.3388 0.1615 0.1696 0.1745 0.1923 0.2317 0.2317 0.2309 0.2959 0.2959
0.2821 0.2576 0.2576 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13546250
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406313.21501845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97811067
PAW double counting = 63466.22045217 -61845.94204567
entropy T*S EENTRO = 0.00140132
eigenvalues EBANDS = -2548.42954785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23821536 eV
energy without entropy = -409.23961668 energy(sigma->0) = -409.23868247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 190) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13621
total energy-change (2. order) :-0.1061497E-01 (-0.2276097E-03)
number of electron 674.0000011 magnetization -0.2700349
augmentation part 200.2776536 magnetization -0.2732947
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.079978 electrons x Angstroem
Tr[quadrupol] -14365.315196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000187 eV
added-field ion interaction -5.659251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18052E+00 rms(broyden)= 0.18052E+00
rms(prec ) = 0.18814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
4.6900 4.6900 3.9587 3.9587 1.6160 1.2593 1.2593 0.7443 0.7443 1.0588
0.8457 0.8457 0.7097 0.7097 0.5319 0.5319 0.0316 0.0316 0.2462 0.2462
0.5445 0.4017 0.4017 0.1131 0.1131 0.3824 0.1454 0.1464 0.1757 0.1760
0.2573 0.2573 0.3184 0.3184 0.2950 0.2950 0.2932 0.2644 0.2112 0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.99290000
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406310.08244245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97154199
PAW double counting = 63462.75599936 -61842.48004988
entropy T*S EENTRO = 0.00137264
eigenvalues EBANDS = -2552.42112194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24883034 eV
energy without entropy = -409.25020298 energy(sigma->0) = -409.24928788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 191) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11836
total energy-change (2. order) :-0.2397005E-02 (-0.7456721E-04)
number of electron 674.0000011 magnetization -0.2407011
augmentation part 200.2804771 magnetization -0.2497254
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.072779 electrons x Angstroem
Tr[quadrupol] -14365.240785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000155 eV
added-field ion interaction -5.366973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16516E+00 rms(broyden)= 0.16516E+00
rms(prec ) = 0.17280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8574
5.1677 5.1677 3.7717 3.7717 1.4935 1.4301 1.4301 0.6703 0.6703 1.0489
0.8218 0.8218 0.6984 0.6984 0.5786 0.5786 0.5786 0.0144 0.1142 0.1142
0.2921 0.2921 0.0962 0.3968 0.3968 0.1278 0.3785 0.3785 0.1475 0.1738
0.1738 0.2258 0.2258 0.3130 0.3130 0.3142 0.2953 0.2730 0.2630 0.2261
0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28520985
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406308.05638525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96963002
PAW double counting = 63460.27892646 -61840.00475631
entropy T*S EENTRO = 0.00155072
eigenvalues EBANDS = -2554.73837278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25122734 eV
energy without entropy = -409.25277806 energy(sigma->0) = -409.25174425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 192) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9193
total energy-change (2. order) :-0.3027271E-02 (-0.2102971E-04)
number of electron 674.0000011 magnetization -0.1961705
augmentation part 200.2812648 magnetization -0.2063022
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.070507 electrons x Angstroem
Tr[quadrupol] -14365.220399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -5.199411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15693E+00 rms(broyden)= 0.15693E+00
rms(prec ) = 0.16479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
6.8503 6.8503 2.3814 2.3814 2.4842 2.4842 1.2708 0.7184 0.7184 1.0154
1.0154 0.7636 0.7636 0.7102 0.7102 0.1505 0.1505 0.0043 0.5428 0.5428
0.3197 0.3197 0.4469 0.1014 0.4182 0.1296 0.3666 0.3666 0.1500 0.1695
0.1695 0.2100 0.2100 0.3151 0.3151 0.2266 0.2360 0.3098 0.3098 0.2601
0.2681 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.45278080
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406307.42913134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96763005
PAW double counting = 63459.44212253 -61839.16811096
entropy T*S EENTRO = 0.00135224
eigenvalues EBANDS = -2555.53386787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25425461 eV
energy without entropy = -409.25560685 energy(sigma->0) = -409.25470536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 193) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.4383611E-02 (-0.4584638E-04)
number of electron 674.0000011 magnetization -0.1747643
augmentation part 200.2828556 magnetization -0.1866125
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.066571 electrons x Angstroem
Tr[quadrupol] -14365.171114
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -5.107778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14469E+00 rms(broyden)= 0.14468E+00
rms(prec ) = 0.15286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
8.4724 8.4724 2.8825 2.8825 2.0976 2.0976 0.7924 0.7924 1.2648 1.0469
1.0469 0.8663 0.8663 0.6894 0.6894 0.1522 0.1522 0.6036 0.5250 0.5250
0.0027 0.3601 0.3601 0.0934 0.3857 0.3857 0.3946 0.1317 0.1471 0.3557
0.3229 0.3229 0.1704 0.1704 0.1798 0.1872 0.2239 0.2399 0.2602 0.2645
0.3086 0.2962 0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.54442976
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406306.33516238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96426876
PAW double counting = 63458.00241862 -61837.72891554
entropy T*S EENTRO = 0.00112030
eigenvalues EBANDS = -2556.71976769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25863822 eV
energy without entropy = -409.25975853 energy(sigma->0) = -409.25901166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 194) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8684
total energy-change (2. order) : 0.1247239E-03 (-0.1350882E-04)
number of electron 674.0000011 magnetization -0.1726001
augmentation part 200.2840764 magnetization -0.1867343
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.063108 electrons x Angstroem
Tr[quadrupol] -14365.141212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -4.842081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13860E+00 rms(broyden)= 0.13860E+00
rms(prec ) = 0.14675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
10.2901 10.2901 3.5875 3.5875 1.5805 1.4215 1.4215 0.7681 0.7681 1.1128
0.9906 0.9906 0.8173 0.8173 0.6391 0.6391 0.1560 0.1560 0.5292 0.5292
0.5447 0.0044 0.3445 0.3445 0.0973 0.3781 0.3781 0.3746 0.1294 0.3600
0.1451 0.1693 0.1693 0.1793 0.1876 0.2136 0.2404 0.3233 0.3069 0.3069
0.2890 0.2890 0.2571 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81014034
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406305.31070320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96353573
PAW double counting = 63456.71873525 -61836.44536825
entropy T*S EENTRO = 0.00123711
eigenvalues EBANDS = -2558.00906043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25851350 eV
energy without entropy = -409.25975061 energy(sigma->0) = -409.25892587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 195) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8375
total energy-change (2. order) : 0.3325642E-02 (-0.7207374E-05)
number of electron 674.0000011 magnetization -0.1401687
augmentation part 200.2851123 magnetization -0.1578914
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.059813 electrons x Angstroem
Tr[quadrupol] -14365.115282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction -4.589283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13726E+00 rms(broyden)= 0.13726E+00
rms(prec ) = 0.14504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
13.3727 3.3573 1.8711 1.8711 1.1447 1.1447 1.4546 1.4546 0.9243 0.9243
0.8726 0.7678 0.7678 0.6160 0.2530 0.2530 0.0052 0.3889 0.3889 0.4990
0.4990 0.1016 0.1016 0.4255 0.3763 0.3763 0.1560 0.1709 0.1709 0.1679
0.1902 0.2196 0.3364 0.3059 0.3059 0.3088 0.2588 0.2588 0.2860 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06294986
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406304.30490874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96504615
PAW double counting = 63455.52635425 -61835.25345715
entropy T*S EENTRO = 0.00174399
eigenvalues EBANDS = -2559.26588617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25518786 eV
energy without entropy = -409.25693185 energy(sigma->0) = -409.25576919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 196) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9912
total energy-change (2. order) :-0.1823543E-02 (-0.3167076E-04)
number of electron 674.0000011 magnetization -0.1256370
augmentation part 200.2869729 magnetization -0.1457754
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.055506 electrons x Angstroem
Tr[quadrupol] -14365.081060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction -4.258822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12729E+00 rms(broyden)= 0.12729E+00
rms(prec ) = 0.13512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
12.2713 2.9201 1.9973 1.9973 1.6708 1.1448 1.1448 1.3972 0.8914 0.8914
0.8050 0.8050 0.7866 0.3155 0.3155 0.0079 0.6053 0.5576 0.5576 0.3896
0.3896 0.0970 0.0970 0.4238 0.3720 0.3720 0.1584 0.1682 0.1682 0.1754
0.1874 0.3426 0.3426 0.3403 0.2212 0.3058 0.2601 0.2601 0.2554 0.2844
0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39342525
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406303.07893599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96345967
PAW double counting = 63454.13889971 -61833.86776301
entropy T*S EENTRO = 0.00177696
eigenvalues EBANDS = -2560.82084394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25701140 eV
energy without entropy = -409.25878837 energy(sigma->0) = -409.25760372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 197) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9275
total energy-change (2. order) : 0.1834656E-02 (-0.1408611E-04)
number of electron 674.0000011 magnetization -0.0889619
augmentation part 200.2885196 magnetization -0.1135168
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.051367 electrons x Angstroem
Tr[quadrupol] -14365.047295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -3.941245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12251E+00 rms(broyden)= 0.12251E+00
rms(prec ) = 0.13009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
10.5807 2.3186 2.3186 1.6525 1.6525 0.8717 0.8717 1.3944 1.1378 1.1378
0.6956 0.6956 0.8241 0.8241 0.7422 0.4884 0.4884 0.5399 0.5399 0.0134
0.0703 0.3515 0.3515 0.4076 0.4076 0.4052 0.1201 0.1500 0.1588 0.1683
0.1786 0.1886 0.1886 0.3344 0.2291 0.2549 0.2649 0.2649 0.3165 0.3056
0.2844 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71101511
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406301.78492688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96411071
PAW double counting = 63452.49533109 -61832.22610745
entropy T*S EENTRO = 0.00224102
eigenvalues EBANDS = -2562.42981029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25517675 eV
energy without entropy = -409.25741777 energy(sigma->0) = -409.25592375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 198) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12960
total energy-change (2. order) : 0.4253872E-02 (-0.8177828E-04)
number of electron 674.0000011 magnetization -0.0741535
augmentation part 200.2976268 magnetization -0.0943873
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.040131 electrons x Angstroem
Tr[quadrupol] -14364.950660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction -3.198851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97000E-01 rms(broyden)= 0.96988E-01
rms(prec ) = 0.10296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9224
13.5304 2.4049 2.4049 0.9761 0.9761 1.5265 1.5265 1.4705 1.2581 1.2581
0.9258 0.9258 0.8492 0.8492 0.7012 0.5961 0.5961 0.4570 0.4570 0.0012
0.4296 0.4296 0.3664 0.3664 0.0635 0.1066 0.1066 0.4157 0.1550 0.1746
0.1746 0.1659 0.1863 0.2208 0.3357 0.3178 0.3178 0.3041 0.2592 0.2592
0.2862 0.2663 0.2663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.45343965
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406298.41567316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96570681
PAW double counting = 63448.04843241 -61827.78378409
entropy T*S EENTRO = 0.00234505
eigenvalues EBANDS = -2566.53435948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25092287 eV
energy without entropy = -409.25326792 energy(sigma->0) = -409.25170456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 199) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9737
total energy-change (2. order) : 0.3649658E-03 (-0.1533631E-04)
number of electron 674.0000011 magnetization -0.0636934
augmentation part 200.3076991 magnetization -0.0611710
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.035673 electrons x Angstroem
Tr[quadrupol] -14364.917181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.843523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69745E-01 rms(broyden)= 0.69691E-01
rms(prec ) = 0.73942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9323
13.8334 2.6759 2.6759 1.1798 1.1798 1.6426 1.6426 1.5753 1.1361 1.1361
0.9604 0.9604 0.7807 0.7807 0.5854 0.5854 0.4817 0.4817 0.5509 0.1632
0.1632 0.0309 0.0309 0.4594 0.4594 0.3161 0.3161 0.1237 0.3791 0.1504
0.1613 0.1655 0.1766 0.1870 0.2181 0.3366 0.3366 0.3145 0.3034 0.3034
0.2638 0.2638 0.2634 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80877765
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406297.10851334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96562547
PAW double counting = 63446.40833258 -61826.14553568
entropy T*S EENTRO = 0.00119388
eigenvalues EBANDS = -2568.19340842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25055791 eV
energy without entropy = -409.25175179 energy(sigma->0) = -409.25095587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 200) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8504
total energy-change (2. order) :-0.1495826E-02 (-0.7899894E-05)
number of electron 674.0000011 magnetization -0.0636934
augmentation part 200.3076991 magnetization -0.0611710
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.033044 electrons x Angstroem
Tr[quadrupol] -14364.889879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -2.732518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.91978771
Ewald energy TEWEN = 356425.06233663
-Hartree energ DENC = -406296.33216381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96416445
PAW double counting = 63445.37913265 -61825.11682873
entropy T*S EENTRO = 0.00036719
eigenvalues EBANDS = -2569.07948313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.25205373 eV
energy without entropy = -409.25242092 energy(sigma->0) = -409.25217613
--------------------------------------------------------------------------------------------------------
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 -73.9231 2 -73.9135 3 -73.9220 4 -73.9161 5 -73.9112
6 -73.9073 7 -73.9110 8 -73.9157 9 -73.9182 10 -73.9200
11 -73.9214 12 -73.9118 13 -73.9202 14 -73.9211 15 -73.9199
16 -73.9193 17 -74.4304 18 -74.4293 19 -74.4167 20 -74.4027
21 -74.4183 22 -74.4122 23 -74.4165 24 -74.4264 25 -74.4067
26 -74.4096 27 -74.4027 28 -74.4089 29 -74.4373 30 -74.4273
31 -74.4174 32 -74.4199 33 -74.3856 34 -74.3562 35 -74.4005
36 -74.3982 37 -74.3977 38 -74.3967 39 -74.4026 40 -74.3997
41 -74.3819 42 -74.3814 43 -74.3758 44 -74.3884 45 -74.3844
46 -74.4003 47 -74.4433 48 -74.3892 49 -73.8576 50 -73.8808
51 -73.8283 52 -73.9171 53 -74.0174 54 -73.8694 55 -73.8647
56 -73.8935 57 -73.8907 58 -73.8773 59 -73.8776 60 -73.9379
61 -73.8943 62 -73.8562 63 -73.8708 64 -73.8973 65 -38.2011
66 -42.4064 67 -40.2843 68 -41.0790 69 -76.4245 70 -76.5450
71 -77.1092 72 -75.9965 73 -95.1326
E-fermi : -0.2295 XC(G=0): -5.1137 alpha+bet : -5.3879
Fermi energy: -0.2294775172
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6081 1.00000
2 -22.1310 1.00000
3 -21.6009 1.00000
4 -20.0379 1.00000
5 -12.9439 1.00000
6 -10.0520 1.00000
7 -9.8506 1.00000
8 -9.1905 1.00000
9 -8.5037 1.00000
10 -8.1632 1.00000
11 -8.0176 1.00000
12 -8.0155 1.00000
13 -8.0150 1.00000
14 -8.0068 1.00000
15 -8.0029 1.00000
16 -7.9979 1.00000
17 -7.4269 1.00000
18 -7.3556 1.00000
19 -7.2879 1.00000
20 -7.0816 1.00000
21 -7.0792 1.00000
22 -7.0768 1.00000
23 -6.9460 1.00000
24 -6.9367 1.00000
25 -6.9364 1.00000
26 -6.9325 1.00000
27 -6.9315 1.00000
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32 -6.4765 1.00000
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35 -6.3505 1.00000
36 -6.1998 1.00000
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60 -5.8777 1.00000
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62 -5.8092 1.00000
63 -5.8050 1.00000
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70 -5.6803 1.00000
71 -5.6776 1.00000
72 -5.4829 1.00000
73 -5.3463 1.00000
74 -5.3389 1.00000
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84 -5.1860 1.00000
85 -5.1840 1.00000
86 -5.1832 1.00000
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106 -4.6691 1.00000
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115 -4.5237 1.00000
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120 -4.2562 1.00000
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122 -4.2404 1.00000
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127 -4.2205 1.00000
128 -4.1445 1.00000
129 -4.1374 1.00000
130 -4.1291 1.00000
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215 -2.7446 1.00000
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226 -2.4638 1.00000
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229 -2.4406 1.00000
230 -2.4359 1.00000
231 -2.4339 1.00000
232 -2.3543 1.00000
233 -2.3444 1.00000
234 -2.3286 1.00000
235 -2.2783 1.00000
236 -2.2751 1.00000
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238 -2.2707 1.00000
239 -2.2677 1.00000
240 -2.2651 1.00000
241 -2.2047 1.00000
242 -2.1751 1.00000
243 -2.1669 1.00000
244 -2.1633 1.00000
245 -2.1587 1.00000
246 -2.0380 1.00000
247 -1.9696 1.00000
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250 -1.8906 1.00000
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252 -1.8785 1.00000
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254 -1.8264 1.00000
255 -1.8053 1.00000
256 -1.7992 1.00000
257 -1.7893 1.00000
258 -1.7862 1.00000
259 -1.7819 1.00000
260 -1.7800 1.00000
261 -1.7721 1.00000
262 -1.7487 1.00000
263 -1.7472 1.00000
264 -1.7466 1.00000
265 -1.7404 1.00000
266 -1.7364 1.00000
267 -1.7244 1.00000
268 -1.6005 1.00000
269 -1.5840 1.00000
270 -1.5822 1.00000
271 -1.5700 1.00000
272 -1.5660 1.00000
273 -1.5603 1.00000
274 -1.5227 1.00000
275 -1.5037 1.00000
276 -1.5018 1.00000
277 -1.4925 1.00000
278 -1.4870 1.00000
279 -1.4639 1.00000
280 -1.4511 1.00000
281 -1.4495 1.00000
282 -1.4444 1.00000
283 -1.4412 1.00000
284 -1.4392 1.00000
285 -1.4353 1.00000
286 -1.4273 1.00000
287 -1.3121 1.00000
288 -1.3014 1.00000
289 -1.3001 1.00000
290 -1.2949 1.00000
291 -1.2927 1.00000
292 -1.2895 1.00000
293 -1.2617 1.00000
294 -1.1859 1.00000
295 -1.1779 1.00000
296 -1.1730 1.00000
297 -1.0224 1.00000
298 -0.9935 1.00000
299 -0.9735 1.00000
300 -0.7799 1.00000
301 -0.7767 1.00000
302 -0.7680 1.00000
303 -0.7634 1.00000
304 -0.7625 1.00000
305 -0.7557 1.00000
306 -0.7107 1.00000
307 -0.7094 1.00000
308 -0.6694 1.00000
309 -0.5935 1.00000
310 -0.5804 1.00000
311 -0.5684 1.00000
312 -0.5657 1.00000
313 -0.5546 1.00000
314 -0.5085 1.00000
315 -0.4654 1.00000
316 -0.4555 1.00000
317 -0.3976 1.00001
318 -0.3654 1.00041
319 -0.3602 1.00068
320 -0.3576 1.00087
321 -0.2934 1.03506
322 -0.2584 0.91015
323 -0.2457 0.75881
324 -0.1995 0.07978
325 -0.1974 0.06208
326 -0.1917 0.02230
327 -0.1875 0.00069
328 -0.1862 -0.00511
329 -0.1853 -0.00861
330 -0.1844 -0.01174
331 -0.1824 -0.01799
332 -0.1806 -0.02258
333 -0.1797 -0.02457
334 -0.1765 -0.03022
335 -0.1669 -0.03535
336 -0.1379 -0.01324
337 -0.1374 -0.01288
338 -0.1329 -0.00994
339 -0.0608 -0.00001
340 0.0247 -0.00000
341 0.0393 -0.00000
342 0.0412 -0.00000
343 0.0420 -0.00000
344 0.0443 -0.00000
345 0.0465 -0.00000
346 0.0510 -0.00000
347 0.0646 -0.00000
348 0.0663 -0.00000
349 0.0725 -0.00000
350 0.0732 -0.00000
351 0.0764 -0.00000
352 0.0767 -0.00000
353 0.1687 -0.00000
354 0.3364 -0.00000
355 0.3369 -0.00000
356 0.3387 -0.00000
357 0.3686 -0.00000
358 0.3706 -0.00000
359 0.3788 -0.00000
360 0.4261 -0.00000
361 0.6785 -0.00000
362 0.7152 -0.00000
363 0.7717 -0.00000
364 1.4912 0.00000
365 1.8272 0.00000
366 1.8283 0.00000
367 1.8295 0.00000
368 1.8305 0.00000
369 1.8308 0.00000
370 1.8350 0.00000
371 2.0901 0.00000
372 2.1532 0.00000
373 2.1593 0.00000
374 2.1695 0.00000
375 2.1725 0.00000
376 2.1755 0.00000
377 2.1858 0.00000
378 2.2564 0.00000
379 2.3359 0.00000
380 2.3419 0.00000
381 2.3578 0.00000
382 2.3637 0.00000
383 2.3660 0.00000
384 2.4329 0.00000
385 2.4642 0.00000
386 2.4950 0.00000
387 2.5057 0.00000
388 2.5202 0.00000
389 2.7245 0.00000
390 2.8477 0.00000
391 2.8515 0.00000
392 2.8987 0.00000
393 3.4692 0.00000
394 3.4811 0.00000
395 3.4868 0.00000
396 3.5080 0.00000
397 3.5709 0.00000
398 3.6039 0.00000
399 4.4426 0.00000
400 4.4557 0.00000
401 4.4747 0.00000
402 4.4959 0.00000
403 4.5662 0.00000
404 4.7145 0.00000
405 4.9310 0.00000
406 5.1587 0.00000
407 5.2847 0.00000
408 5.3180 0.00000
409 5.3504 0.00000
410 5.3811 0.00000
411 5.4097 0.00000
412 5.4251 0.00000
413 5.5301 0.00000
414 5.7336 0.00000
415 5.7580 0.00000
416 5.8067 0.00000
417 5.8565 0.00000
418 5.8671 0.00000
419 5.8815 0.00000
420 5.9265 0.00000
421 6.0976 0.00000
422 6.1737 0.00000
423 6.2705 0.00000
424 6.3178 0.00000
425 6.3524 0.00000
426 6.3828 0.00000
427 6.4017 0.00000
428 6.4209 0.00000
429 6.5260 0.00000
430 6.6342 0.00000
431 6.6482 0.00000
432 6.7136 0.00000
433 6.7299 0.00000
434 6.7455 0.00000
435 6.7676 0.00000
436 6.8652 0.00000
437 7.0096 0.00000
438 7.1251 0.00000
439 7.1347 0.00000
440 7.1416 0.00000
441 7.1497 0.00000
442 7.1664 0.00000
443 7.1749 0.00000
444 7.2011 0.00000
445 7.2299 0.00000
446 7.2565 0.00000
447 7.3167 0.00000
448 7.3616 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -25.6081 1.00000
2 -22.1309 1.00000
3 -21.6008 1.00000
4 -20.0379 1.00000
5 -12.9439 1.00000
6 -10.0516 1.00000
7 -9.6072 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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) -37.89796
E6 (eV) : -20.0538
E8 (eV) : -17.8442
% E8 : 47.08
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 391983.03655391109.26859************ -473.86229 -364.28055 144.74637
Hartree402070.26283401423.32819************ -306.95208 -234.02292 129.20420
E(xc) -2994.05664 -2994.80384 -3012.59013 -0.48145 -0.55113 0.08663
Local ************************811774.46006 766.29606 586.30251 -273.22908
n-local 305.79697 301.15554 247.84892 -2.38916 2.13213 0.70434
augment 3338.04004 3339.44445 3447.77310 0.44649 -0.50429 -0.44595
Kinetic 9889.38064 9890.65231 10162.88266 13.43661 5.39306 -6.38693
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.80835 -39.76983 -26.85726 0.04159 0.01669 -0.01575
-------------------------------------------------------------------------------------
Total -41.76159 -46.97248 10.54089 -3.46423 -5.51449 -5.33616
in kB -21.63489 -24.33442 5.46078 -1.79467 -2.85682 -2.76443
external pressure = -13.50 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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.101E+01 -.796E+01 -.738E+03 0.966E+00 0.788E+01 0.739E+03 0.927E-01 0.197E-01 0.177E+00 -.401E-01 0.538E-01 -.530E+00
-.116E+02 0.642E+01 -.764E+03 0.115E+02 -.637E+01 0.765E+03 0.415E-01 0.107E-01 0.437E+00 0.525E-01 -.266E-01 -.451E+00
-.670E+01 -.174E+02 -.760E+03 0.670E+01 0.173E+02 0.760E+03 0.123E-01 0.387E-01 0.482E+00 -.320E-02 0.534E-01 -.474E+00
-.345E+01 -.281E+01 -.773E+03 0.341E+01 0.282E+01 0.773E+03 0.410E-01 -.707E-02 0.501E+00 0.141E-01 0.415E-02 -.441E+00
0.380E+01 -.183E+02 -.762E+03 -.379E+01 0.180E+02 0.762E+03 0.313E-01 0.152E+00 0.299E+00 -.159E-01 0.146E-01 -.451E+00
-.323E+01 0.616E+01 -.767E+03 0.320E+01 -.608E+01 0.767E+03 -.771E-02 -.424E-01 0.467E+00 0.197E-01 -.316E-01 -.438E+00
0.150E+02 0.689E+02 -.243E+04 -.147E+02 -.690E+02 0.243E+04 -.172E+00 0.234E+00 0.976E+00 -.113E+00 -.133E+00 -.103E+01
0.290E+02 0.609E+02 -.260E+04 -.289E+02 -.609E+02 0.259E+04 0.638E-02 0.189E+00 0.101E+01 -.763E-01 -.121E+00 -.678E+00
0.795E+02 0.659E+02 -.253E+04 -.799E+02 -.668E+02 0.253E+04 0.457E+00 0.860E+00 0.190E+01 -.159E+00 -.208E-01 -.711E+00
-.865E+01 0.735E+02 -.257E+04 0.860E+01 -.735E+02 0.257E+04 0.757E-02 0.282E+00 0.868E+00 0.368E-01 -.179E+00 -.717E+00
0.264E+02 -.911E+02 -.244E+04 -.257E+02 0.919E+02 0.244E+04 -.540E+00 -.119E+01 0.225E+01 -.192E+00 0.138E+00 -.842E+00
0.151E+02 -.284E+02 -.260E+04 -.152E+02 0.285E+02 0.260E+04 0.121E+00 -.178E+00 0.937E+00 -.244E-01 -.417E-02 -.624E+00
0.571E+02 -.270E+02 -.258E+04 -.576E+02 0.271E+02 0.258E+04 0.487E+00 -.150E+00 0.132E+01 -.224E-01 0.286E-01 -.629E+00
0.810E+01 0.441E+01 -.263E+04 -.817E+01 -.439E+01 0.263E+04 0.466E-01 0.365E-02 0.951E+00 0.168E-01 -.266E-01 -.607E+00
0.953E+01 0.143E+02 -.263E+04 -.954E+01 -.144E+02 0.263E+04 0.576E-01 0.145E+00 0.993E+00 -.235E-01 -.608E-02 -.616E+00
-.102E+02 0.156E+02 -.261E+04 0.101E+02 -.156E+02 0.261E+04 0.126E+00 0.106E-01 0.101E+01 0.600E-01 -.200E-01 -.640E+00
-.303E+02 0.217E+02 -.262E+04 0.303E+02 -.217E+02 0.262E+04 -.641E-01 0.293E-01 0.975E+00 0.640E-01 -.477E-01 -.638E+00
-.833E+02 0.287E+02 -.251E+04 0.831E+02 -.286E+02 0.251E+04 -.253E+00 -.515E-01 0.764E+00 0.218E+00 -.105E+00 -.901E+00
-.173E+02 -.331E+02 -.262E+04 0.173E+02 0.330E+02 0.262E+04 0.133E-01 0.465E-01 0.974E+00 0.356E-01 0.872E-01 -.667E+00
-.479E+02 -.876E+02 -.248E+04 0.480E+02 0.873E+02 0.248E+04 -.272E+00 0.111E+00 0.123E+00 0.684E-01 0.221E+00 -.105E+01
-.629E+01 -.626E+02 -.260E+04 0.647E+01 0.626E+02 0.260E+04 -.165E+00 -.141E+00 0.958E+00 -.259E-01 0.121E+00 -.690E+00
-.452E+02 -.337E+02 -.260E+04 0.450E+02 0.337E+02 0.260E+04 0.314E-02 -.121E-01 0.958E+00 0.149E+00 0.662E-01 -.710E+00
-.903E+01 0.427E+02 -.265E+03 0.100E+02 -.425E+02 0.265E+03 0.249E+00 0.330E+00 0.847E+00 0.374E-01 -.108E+00 -.116E+00
-.346E+02 -.494E+02 -.208E+03 0.386E+02 0.547E+02 0.190E+03 -.190E+01 -.346E+01 0.110E+02 0.827E-01 0.890E-01 -.303E+00
-.213E+02 0.425E+02 -.301E+03 0.308E+02 -.499E+02 0.305E+03 -.727E+01 0.527E+01 -.275E+01 -.145E+00 0.172E-01 -.149E+00
-.214E+01 -.103E+03 -.332E+03 0.542E+01 0.115E+03 0.336E+03 -.282E+01 -.915E+01 -.282E+01 -.740E-01 0.497E-01 -.785E-01
-.155E+03 -.256E+03 -.164E+04 0.149E+03 0.271E+03 0.165E+04 0.807E+01 -.819E+01 -.757E+01 0.860E+00 0.152E+00 -.319E+00
0.219E+03 -.284E+02 -.182E+04 -.263E+03 0.933E+01 0.181E+04 0.403E+02 0.189E+02 0.130E+02 -.490E+00 0.157E+00 -.573E+00
-.305E+03 0.250E+03 -.168E+04 0.350E+03 -.275E+03 0.168E+04 -.416E+02 0.156E+02 0.350E+01 0.491E+00 -.687E+00 0.139E+00
0.306E+03 0.270E+02 -.177E+04 -.348E+03 -.149E+02 0.176E+04 0.346E+02 -.170E+02 0.130E+02 -.926E+00 -.230E+00 0.184E+00
-.184E+02 0.797E+02 -.195E+04 0.179E+02 -.759E+02 0.196E+04 -.161E+01 0.987E+00 -.118E+02 0.405E+00 -.561E+00 0.797E+00
-----------------------------------------------------------------------------------------------
-.282E+02 -.225E+01 0.204E+01 0.369E-12 -.171E-12 0.230E-10 0.279E+02 0.336E+01 0.183E+02 0.252E+00 -.112E+01 -.203E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98314 6.35566 0.06107 -0.001240 0.008973 -0.228765
9.59729 8.75608 0.06100 0.002010 0.014956 -0.241937
8.21146 6.35561 0.06120 0.009769 0.001906 -0.207915
6.82560 8.75610 0.06112 0.011668 0.018953 -0.216487
12.36895 3.95520 0.06110 -0.008781 -0.000899 -0.220730
10.98316 1.55488 0.06103 -0.000014 0.008907 -0.237331
9.59734 3.95525 0.06103 0.013988 0.003365 -0.236175
2.66791 1.55484 0.06095 -0.008242 -0.002515 -0.245120
15.14073 8.75609 0.06118 0.000709 0.017419 -0.208204
13.75481 6.35564 0.06115 -0.008332 0.007855 -0.215483
12.36893 8.75603 0.06115 -0.009972 0.007775 -0.215678
5.43968 6.35564 0.06107 0.002168 0.005811 -0.230132
8.21146 1.55483 0.06104 0.008950 0.001842 -0.234075
6.82562 3.95522 0.06121 0.010153 -0.001065 -0.204557
5.43968 1.55484 0.06115 0.002029 0.001579 -0.215449
4.05378 3.95520 0.06115 -0.004499 -0.003105 -0.213798
12.36898 7.15565 2.32693 -0.002742 -0.007485 0.202095
10.98310 4.75526 2.32691 -0.001966 -0.007615 0.208407
9.59726 7.15579 2.32699 -0.001630 0.020085 0.209063
13.75517 4.75539 2.32717 0.054289 0.004512 0.239111
10.98305 9.55602 2.32699 -0.014753 -0.014677 0.213276
4.05390 2.35505 2.32707 0.013823 0.013291 0.225083
8.21145 9.55607 2.32674 0.014774 -0.010279 0.182090
12.36920 2.35503 2.32697 0.044766 0.009425 0.207253
8.21111 4.75544 2.32727 -0.046118 0.030005 0.251306
6.82529 7.15544 2.32723 -0.034966 -0.043516 0.253426
5.43952 4.75546 2.32761 -0.018672 0.017094 0.316751
15.14083 7.15528 2.32731 0.025021 -0.070075 0.263334
9.59719 2.35499 2.32687 -0.000454 0.000260 0.195825
13.75484 9.55600 2.32696 -0.003447 -0.018594 0.210018
6.82531 2.35502 2.32713 -0.045496 0.009770 0.231575
16.52654 9.55558 2.32720 0.002863 -0.087230 0.252806
5.44123 3.15093 4.59728 -0.004435 0.006309 -0.012329
4.05789 5.54898 4.60101 -0.068249 -0.026926 -0.167287
2.67005 3.15004 4.58721 -0.004737 -0.000444 0.013818
12.36633 5.54539 4.58045 0.009503 -0.000996 0.025483
6.82736 0.74953 4.58242 0.016870 0.016890 0.041181
10.98142 7.94746 4.58335 -0.004627 -0.002123 0.029767
4.05171 0.74751 4.58188 0.005922 0.002394 0.021187
13.75320 7.95044 4.58115 0.004417 0.005383 0.034221
9.59534 5.54569 4.58352 0.001424 -0.041024 0.060122
8.21083 3.15119 4.58440 0.035529 -0.016218 0.008534
6.82156 5.55053 4.60081 0.012404 -0.002046 -0.016354
10.98184 3.14559 4.58305 -0.023617 0.032830 0.071903
8.20941 7.94861 4.58270 0.005313 0.020775 0.021679
1.27801 0.74851 4.57951 0.007712 0.006178 0.043657
5.43809 7.94431 4.59254 0.030644 -0.101785 0.168354
9.59817 0.75091 4.58083 -0.022243 0.007870 0.046249
6.84212 3.92706 6.89506 0.013126 -0.057350 0.083198
5.43839 1.52493 6.88312 -0.021929 0.078786 -0.000363
4.04050 3.92497 6.89596 -0.046040 -0.122964 -0.334126
8.21137 1.53381 6.89132 -0.008166 0.113643 0.256537
5.43410 6.35404 6.90711 -0.013537 -0.210009 -0.148493
15.12962 8.75508 6.88014 0.021259 -0.031074 0.036593
13.73056 6.34805 6.87511 -0.009707 -0.003257 -0.106920
12.36268 8.74164 6.88750 -0.003426 0.002922 -0.030460
2.66194 1.53050 6.88346 0.029381 0.056615 0.002730
12.35812 3.93768 6.88505 0.058134 -0.003625 -0.005886
10.98261 1.53900 6.89088 0.014711 -0.015474 -0.057379
9.60462 3.93757 6.89914 -0.205450 -0.073191 0.437231
9.59602 8.73802 6.88814 0.000708 -0.010203 -0.015143
8.23021 6.34464 6.89499 -0.052337 0.054870 -0.168878
6.83291 8.74932 6.88462 -0.014574 -0.016156 0.020088
10.98035 6.33992 6.89096 -0.008513 0.007385 -0.035124
8.45857 3.26303 9.22434 1.265873 0.396348 1.083058
8.13089 5.47738 9.11268 2.195174 1.913361 -7.548211
5.60063 4.96016 9.42450 2.111639 -2.086388 0.934098
5.13920 6.30718 9.40886 0.395850 3.112707 1.142372
7.97396 5.23911 9.92902 3.529737 6.935259 1.868851
4.86569 5.46525 9.14559 -3.565349 -0.000349 -2.624705
8.85300 3.59855 10.63511 4.061142 -9.085523 -2.541932
6.40960 4.66466 10.64462 -8.052277 -5.039376 4.318875
7.73659 4.33657 11.09739 -1.702915 4.239247 2.954219
-----------------------------------------------------------------------------------
total drift: 0.001594 -0.015218 0.008069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -447.1500179137 eV
energy without entropy= -447.1503851021 energy(sigma->0) = -447.15014031
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.203 7.797
2 0.377 0.217 7.203 7.797
3 0.376 0.218 7.202 7.796
4 0.376 0.218 7.202 7.796
5 0.376 0.217 7.204 7.797
6 0.377 0.217 7.204 7.798
7 0.377 0.217 7.204 7.798
8 0.376 0.217 7.203 7.797
9 0.377 0.218 7.203 7.797
10 0.376 0.218 7.203 7.797
11 0.377 0.218 7.202 7.796
12 0.377 0.217 7.203 7.797
13 0.377 0.217 7.203 7.797
14 0.376 0.217 7.203 7.797
15 0.376 0.218 7.203 7.797
16 0.377 0.217 7.203 7.797
17 0.367 0.277 7.197 7.841
18 0.367 0.277 7.197 7.841
19 0.367 0.277 7.199 7.842
20 0.366 0.276 7.199 7.841
21 0.367 0.277 7.198 7.841
22 0.367 0.276 7.198 7.840
23 0.367 0.277 7.198 7.842
24 0.367 0.277 7.196 7.840
25 0.366 0.276 7.199 7.841
26 0.366 0.276 7.198 7.840
27 0.366 0.275 7.198 7.839
28 0.366 0.276 7.198 7.840
29 0.367 0.277 7.196 7.840
30 0.367 0.277 7.197 7.842
31 0.367 0.276 7.198 7.840
32 0.367 0.277 7.198 7.842
33 0.364 0.272 7.196 7.833
34 0.364 0.271 7.199 7.834
35 0.365 0.273 7.194 7.832
36 0.365 0.273 7.196 7.834
37 0.365 0.272 7.196 7.834
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.196 7.833
40 0.365 0.273 7.196 7.834
41 0.365 0.272 7.199 7.836
42 0.366 0.272 7.198 7.835
43 0.365 0.271 7.197 7.832
44 0.366 0.273 7.197 7.836
45 0.365 0.272 7.199 7.835
46 0.366 0.273 7.196 7.835
47 0.366 0.275 7.188 7.828
48 0.366 0.273 7.198 7.836
49 0.371 0.213 7.217 7.800
50 0.375 0.214 7.202 7.792
51 0.364 0.205 7.219 7.789
52 0.373 0.218 7.198 7.790
53 0.358 0.222 7.196 7.776
54 0.376 0.214 7.205 7.795
55 0.373 0.211 7.211 7.795
56 0.376 0.215 7.200 7.792
57 0.375 0.215 7.200 7.791
58 0.375 0.214 7.202 7.792
59 0.375 0.214 7.202 7.791
60 0.373 0.221 7.195 7.789
61 0.376 0.216 7.200 7.792
62 0.380 0.218 7.214 7.812
63 0.375 0.214 7.204 7.792
64 0.376 0.216 7.200 7.792
65 0.686 0.148 0.056 0.889
66 1.273 0.904 0.471 2.647
67 1.249 0.907 0.447 2.603
68 1.250 0.736 0.413 2.399
69 0.144 0.690 0.000 0.834
70 0.148 0.649 0.000 0.797
71 0.155 0.635 0.000 0.790
72 0.155 0.644 0.000 0.799
73 0.498 0.701 0.164 1.363
--------------------------------------------------
tot 29.27 21.71 462.37 513.35
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 0.001 0.001
2 0.000 0.000 0.001 0.002
3 0.000 0.000 0.002 0.002
4 0.000 0.000 0.001 0.001
5 0.000 0.000 0.001 0.001
6 0.000 0.000 0.002 0.002
7 0.000 0.000 0.002 0.003
8 0.000 -0.000 0.001 0.002
9 0.000 0.000 0.001 0.001
10 0.000 0.000 0.001 0.001
11 0.000 0.000 0.001 0.001
12 0.000 0.000 0.001 0.001
13 0.000 0.000 0.002 0.002
14 -0.000 0.000 0.001 0.001
15 0.000 0.000 0.002 0.002
16 0.000 -0.000 0.001 0.001
17 0.000 -0.000 0.001 0.001
18 0.000 -0.000 0.002 0.002
19 -0.000 -0.000 0.002 0.002
20 0.000 -0.000 0.001 0.001
21 0.000 0.000 0.002 0.002
22 -0.000 0.000 0.001 0.001
23 0.000 0.000 0.001 0.001
24 0.000 0.000 0.001 0.001
25 0.000 -0.000 0.003 0.003
26 0.000 -0.000 0.001 0.001
27 0.000 -0.000 0.001 0.001
28 0.000 -0.000 0.001 0.001
29 0.000 -0.000 0.002 0.002
30 0.000 -0.000 0.001 0.001
31 0.000 -0.000 0.002 0.002
32 0.000 0.000 0.002 0.002
33 0.000 0.000 0.002 0.002
34 0.000 -0.000 0.000 0.000
35 0.000 0.000 0.001 0.001
36 -0.000 -0.000 0.001 0.001
37 0.000 -0.000 0.001 0.001
38 0.000 -0.000 0.002 0.002
39 0.000 0.000 0.001 0.002
40 0.000 -0.000 0.001 0.001
41 0.000 -0.000 0.002 0.002
42 0.000 0.000 0.003 0.003
43 -0.000 0.000 0.002 0.002
44 0.000 0.000 0.000 0.000
45 0.000 0.000 0.000 0.000
46 0.000 -0.000 0.001 0.002
47 0.000 -0.000 0.001 0.001
48 -0.000 -0.000 0.001 0.001
49 -0.000 -0.000 0.002 0.002
50 0.000 -0.000 0.001 0.001
51 0.000 -0.000 0.001 0.001
52 -0.000 -0.000 0.002 0.002
53 -0.000 0.000 -0.001 -0.001
54 0.000 0.000 0.000 0.000
55 0.000 -0.000 0.000 0.000
56 0.000 -0.000 0.001 0.001
57 0.000 0.000 0.001 0.001
58 0.000 -0.000 0.001 0.001
59 0.000 -0.000 0.001 0.001
60 -0.000 0.000 -0.001 -0.001
61 0.000 -0.000 0.001 0.001
62 -0.000 0.000 -0.001 -0.001
63 0.000 -0.000 0.001 0.001
64 -0.000 0.000 0.002 0.002
65 0.003 0.000 0.000 0.004
66 0.001 -0.006 -0.005 -0.010
67 0.000 -0.000 -0.000 -0.001
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.009 0.000 -0.009
70 0.000 -0.000 0.000 -0.000
71 0.000 -0.000 0.000 -0.000
72 -0.000 -0.010 0.000 -0.011
73 -0.000 0.001 0.000 0.001
--------------------------------------------------
tot 0.00 -0.02 0.07 0.05
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): 18318.484
User time (sec): 15051.361
System time (sec): 3267.123
Elapsed time (sec): 18324.894
Maximum memory used (kb): 221284.
Average memory used (kb): N/A
Minor page faults: 289933
Major page faults: 8
Voluntary context switches: 6848