./iterations/neb0_image02_iter23_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 2024.09.19 05:17:46
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 0.662 0.664 0.001- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.914 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.412 0.664 0.001- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.162 0.914 0.001- 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 8 2.77 23 2.80 32 2.80
26 2.81
5 0.912 0.413 0.001- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.81
6 0.912 0.164 0.001- 5 2.77 8 2.77 4 2.77 9 2.77 13 2.77 7 2.77 29 2.80 32 2.80
24 2.81
7 0.662 0.414 0.001- 14 2.77 5 2.77 6 2.77 1 2.77 3 2.77 13 2.77 18 2.80 29 2.80
25 2.80
8 0.162 0.164 0.001- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.912 0.914 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 32 2.80 30 2.80
28 2.80
10 0.912 0.664 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.81
11 0.662 0.914 0.001- 1 2.77 10 2.77 15 2.77 2 2.77 13 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.162 0.664 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.662 0.163 0.001- 9 2.77 6 2.77 11 2.77 14 2.77 15 2.77 7 2.77 29 2.80 30 2.80
31 2.81
14 0.412 0.414 0.001- 7 2.77 15 2.77 13 2.77 12 2.77 3 2.77 16 2.77 25 2.80 31 2.80
27 2.80
15 0.412 0.164 0.001- 11 2.77 16 2.77 8 2.77 2 2.77 14 2.77 13 2.77 21 2.80 31 2.80
22 2.81
16 0.162 0.414 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.81
17 0.746 0.747 0.080- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.746 0.497 0.080- 36 2.76 17 2.77 44 2.77 41 2.77 29 2.77 24 2.77 19 2.77 20 2.77
25 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.747 0.080- 38 2.76 45 2.76 21 2.77 17 2.77 26 2.77 25 2.77 41 2.77 23 2.77
18 2.77 3 2.80 1 2.80 2 2.81
20 0.996 0.497 0.080- 34 2.76 36 2.76 24 2.76 22 2.77 27 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.81 10 2.81
21 0.495 0.997 0.080- 39 2.76 38 2.77 23 2.77 19 2.77 37 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.80 11 2.80 2 2.80
22 0.245 0.247 0.080- 31 2.76 33 2.76 24 2.76 27 2.77 39 2.77 20 2.77 35 2.77 23 2.77
21 2.77 16 2.81 15 2.81 8 2.81
23 0.245 0.997 0.080- 39 2.77 46 2.77 21 2.77 24 2.77 32 2.77 19 2.77 45 2.77 22 2.77
26 2.78 8 2.80 2 2.80 4 2.80
24 0.996 0.247 0.080- 44 2.76 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 35 2.78 29 2.78
32 2.78 8 2.80 5 2.80 6 2.81
25 0.495 0.497 0.080- 43 2.76 41 2.77 26 2.77 42 2.77 27 2.77 31 2.77 19 2.77 29 2.77
18 2.78 14 2.80 3 2.80 7 2.80
26 0.246 0.747 0.080- 47 2.76 45 2.76 43 2.77 25 2.77 32 2.77 19 2.77 27 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.245 0.497 0.080- 34 2.76 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 33 2.77
26 2.77 16 2.80 14 2.80 12 2.80
28 0.996 0.746 0.080- 40 2.76 34 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77
30 2.78 12 2.80 10 2.80 9 2.80
29 0.746 0.247 0.080- 42 2.76 44 2.76 48 2.77 18 2.77 30 2.77 25 2.77 32 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.745 0.997 0.080- 40 2.76 37 2.76 48 2.77 29 2.77 21 2.77 32 2.77 17 2.77 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.495 0.247 0.080- 42 2.76 22 2.76 27 2.77 33 2.77 37 2.77 25 2.77 21 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.996 0.997 0.080- 47 2.76 46 2.76 48 2.77 26 2.77 23 2.77 30 2.77 28 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.330 0.158- 49 2.76 35 2.76 22 2.76 31 2.77 43 2.77 34 2.77 27 2.77 37 2.77
42 2.77 39 2.78 50 2.80 51 2.81
34 0.079 0.580 0.157- 20 2.76 27 2.76 28 2.76 35 2.76 33 2.77 47 2.77 40 2.77 36 2.78
53 2.78 43 2.78 55 2.79 51 2.81
35 0.080 0.330 0.158- 33 2.76 34 2.76 39 2.77 22 2.77 36 2.77 24 2.78 51 2.78 46 2.78
20 2.78 44 2.78 58 2.79 57 2.79
36 0.829 0.579 0.157- 18 2.76 20 2.76 17 2.77 44 2.77 41 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.80 58 2.80
37 0.579 0.080 0.158- 30 2.76 42 2.77 48 2.77 40 2.77 31 2.77 21 2.77 33 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.579 0.830 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 45 2.77 37 2.78
41 2.78 61 2.79 56 2.79 64 2.80
39 0.329 0.079 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 35 2.77 46 2.77 37 2.78
33 2.78 50 2.79 57 2.80 61 2.80
40 0.829 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 47 2.77 38 2.77 34 2.77
55 2.78 36 2.78 56 2.80 54 2.80
41 0.579 0.579 0.158- 43 2.76 25 2.77 36 2.77 42 2.77 44 2.77 18 2.77 19 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.81
42 0.580 0.329 0.157- 29 2.76 49 2.76 31 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.77 33 2.77 60 2.81 52 2.82
43 0.330 0.579 0.157- 25 2.76 41 2.76 27 2.76 53 2.76 26 2.77 45 2.77 33 2.77 42 2.77
34 2.78 49 2.78 47 2.78 62 2.82
44 0.829 0.329 0.157- 24 2.76 29 2.76 46 2.77 36 2.77 48 2.77 42 2.77 18 2.77 41 2.77
35 2.78 58 2.79 60 2.80 59 2.80
45 0.329 0.830 0.157- 19 2.76 26 2.76 39 2.77 43 2.77 47 2.77 46 2.77 23 2.77 38 2.77
41 2.78 63 2.79 61 2.79 62 2.82
46 0.079 0.080 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 45 2.77 39 2.77
35 2.78 57 2.79 59 2.80 63 2.80
47 0.079 0.830 0.157- 53 2.75 32 2.76 26 2.76 28 2.76 46 2.77 40 2.77 45 2.77 48 2.77
34 2.77 43 2.78 63 2.80 54 2.80
48 0.829 0.080 0.158- 42 2.76 30 2.77 37 2.77 44 2.77 32 2.77 40 2.77 29 2.77 47 2.77
46 2.77 59 2.79 54 2.80 52 2.81
49 0.414 0.411 0.235- 65 2.69 33 2.76 42 2.76 52 2.76 60 2.77 50 2.78 43 2.78 62 2.79
51 2.79 53 2.80
50 0.413 0.161 0.236- 56 2.76 61 2.77 57 2.77 49 2.78 52 2.78 37 2.79 39 2.79 51 2.80
33 2.80
51 0.161 0.414 0.237- 58 2.77 55 2.78 35 2.78 57 2.79 49 2.79 53 2.80 50 2.80 33 2.81
34 2.81
52 0.663 0.162 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.665 0.235- 63 2.74 68 2.75 47 2.75 54 2.76 43 2.76 62 2.77 34 2.78 51 2.80
49 2.80 55 2.81
54 0.912 0.913 0.236- 52 2.76 53 2.76 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.80
47 2.80
55 0.910 0.664 0.235- 56 2.75 64 2.76 54 2.77 36 2.77 51 2.78 40 2.78 58 2.78 34 2.79
53 2.81
56 0.662 0.912 0.236- 55 2.75 50 2.76 54 2.77 52 2.77 61 2.77 64 2.78 38 2.79 37 2.80
40 2.80
57 0.163 0.161 0.236- 63 2.76 61 2.77 59 2.77 50 2.77 58 2.78 35 2.79 51 2.79 46 2.79
39 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.77 64 2.77 51 2.77 55 2.78 57 2.78 35 2.79 44 2.79
36 2.80
59 0.913 0.162 0.236- 60 2.76 52 2.77 54 2.77 58 2.77 57 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.664 0.412 0.237- 58 2.75 64 2.76 59 2.76 49 2.77 52 2.78 62 2.78 44 2.80 41 2.80
42 2.81
61 0.413 0.912 0.236- 62 2.76 63 2.76 64 2.77 50 2.77 57 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.414 0.663 0.237- 66 2.49 64 2.75 61 2.76 53 2.77 63 2.77 60 2.78 49 2.79 41 2.81
45 2.82 43 2.82
63 0.163 0.912 0.236- 53 2.74 57 2.76 61 2.76 59 2.77 62 2.77 54 2.78 45 2.79 47 2.80
46 2.80
64 0.662 0.662 0.236- 62 2.75 55 2.76 60 2.76 61 2.77 58 2.77 56 2.78 41 2.79 36 2.80
38 2.80
65 0.526 0.387 0.319- 69 0.96 66 1.53 49 2.69
66 0.442 0.545 0.313- 69 0.92 65 1.53 62 2.49
67 0.259 0.482 0.324- 70 1.01 68 1.59
68 0.107 0.614 0.323- 70 1.01 67 1.59 53 2.75
69 0.434 0.467 0.317- 66 0.92 65 0.96
70 0.158 0.511 0.317- 68 1.01 67 1.01
71 0.585 0.422 0.388-
72 0.319 0.548 0.399-
73 0.456 0.422 0.400-
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 : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.661896270 0.663730470 0.000621850
0.412062550 0.913519120 0.000489220
0.412070220 0.663691910 0.000700060
0.162025490 0.913680980 0.000544740
0.912149900 0.413468980 0.000693060
0.912083340 0.163602770 0.000649100
0.662069830 0.413618060 0.000569190
0.161908020 0.163784630 0.000639280
0.912006160 0.913698300 0.000695620
0.911908780 0.663682820 0.000661240
0.661996370 0.913582380 0.000598070
0.162046250 0.663667220 0.000716570
0.662147690 0.163498930 0.000632340
0.412106860 0.413586240 0.000704040
0.412051130 0.163557230 0.000699610
0.162021300 0.413565780 0.000649190
0.745506440 0.746600960 0.079737580
0.745641330 0.496697270 0.079682050
0.495470150 0.746791010 0.079887840
0.995910630 0.496613540 0.079938640
0.495373680 0.996734940 0.079725540
0.245463970 0.247242400 0.080031550
0.245494930 0.997030600 0.079549600
0.996075160 0.247264450 0.080073630
0.495238760 0.496859680 0.079808220
0.245582330 0.746613910 0.079839270
0.245373080 0.496698320 0.079884110
0.995724700 0.746271620 0.079759060
0.745535550 0.246813650 0.079776310
0.745415140 0.996814150 0.079805600
0.494912880 0.247038710 0.079836140
0.995726840 0.996506890 0.079819450
0.329039920 0.329854110 0.157736360
0.078992390 0.579782170 0.157286790
0.080011920 0.329956450 0.158215620
0.828841980 0.579260900 0.157276160
0.579253650 0.079881560 0.157503040
0.579102140 0.829592700 0.157360330
0.329201270 0.079324610 0.157367470
0.828915980 0.830088210 0.157183270
0.579159080 0.579128940 0.157585100
0.579602620 0.329119430 0.157319440
0.329716040 0.579452540 0.157345400
0.829271410 0.329404950 0.157389530
0.328914040 0.829690010 0.157350790
0.078901560 0.079773060 0.157311950
0.078847420 0.830014820 0.157268570
0.828837220 0.079898370 0.157535930
0.414196940 0.410966090 0.235083760
0.413348380 0.160941310 0.236306460
0.161083080 0.413711540 0.236781980
0.663360430 0.161889120 0.237126560
0.162683030 0.665198180 0.234839530
0.912120750 0.912889890 0.236422810
0.910313890 0.663751910 0.235397290
0.662489330 0.912471510 0.236289970
0.163017840 0.161136620 0.236356260
0.911747730 0.412205780 0.236382710
0.912741500 0.162106020 0.236346830
0.663910960 0.411966090 0.236672370
0.412954890 0.911643120 0.236311930
0.413684220 0.662709660 0.237204100
0.163160130 0.912484800 0.236318420
0.662334080 0.662033020 0.236396910
0.525915870 0.386814410 0.319032540
0.441753010 0.544741830 0.312559180
0.258837040 0.481925550 0.324133680
0.106551250 0.614387230 0.322501810
0.434236530 0.466840780 0.316541120
0.158302400 0.511017440 0.317044580
0.585044470 0.422217200 0.388462270
0.319067120 0.547628160 0.398630940
0.455704940 0.421891450 0.400183850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 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)
0.66189627 0.66373047 0.00062185
0.41206255 0.91351912 0.00048922
0.41207022 0.66369191 0.00070006
0.16202549 0.91368098 0.00054474
0.91214990 0.41346898 0.00069306
0.91208334 0.16360277 0.00064910
0.66206983 0.41361806 0.00056919
0.16190802 0.16378463 0.00063928
0.91200616 0.91369830 0.00069562
0.91190878 0.66368282 0.00066124
0.66199637 0.91358238 0.00059807
0.16204625 0.66366722 0.00071657
0.66214769 0.16349893 0.00063234
0.41210686 0.41358624 0.00070404
0.41205113 0.16355723 0.00069961
0.16202130 0.41356578 0.00064919
0.74550644 0.74660096 0.07973758
0.74564133 0.49669727 0.07968205
0.49547015 0.74679101 0.07988784
0.99591063 0.49661354 0.07993864
0.49537368 0.99673494 0.07972554
0.24546397 0.24724240 0.08003155
0.24549493 0.99703060 0.07954960
0.99607516 0.24726445 0.08007363
0.49523876 0.49685968 0.07980822
0.24558233 0.74661391 0.07983927
0.24537308 0.49669832 0.07988411
0.99572470 0.74627162 0.07975906
0.74553555 0.24681365 0.07977631
0.74541514 0.99681415 0.07980560
0.49491288 0.24703871 0.07983614
0.99572684 0.99650689 0.07981945
0.32903992 0.32985411 0.15773636
0.07899239 0.57978217 0.15728679
0.08001192 0.32995645 0.15821562
0.82884198 0.57926090 0.15727616
0.57925365 0.07988156 0.15750304
0.57910214 0.82959270 0.15736033
0.32920127 0.07932461 0.15736747
0.82891598 0.83008821 0.15718327
0.57915908 0.57912894 0.15758510
0.57960262 0.32911943 0.15731944
0.32971604 0.57945254 0.15734540
0.82927141 0.32940495 0.15738953
0.32891404 0.82969001 0.15735079
0.07890156 0.07977306 0.15731195
0.07884742 0.83001482 0.15726857
0.82883722 0.07989837 0.15753593
0.41419694 0.41096609 0.23508376
0.41334838 0.16094131 0.23630646
0.16108308 0.41371154 0.23678198
0.66336043 0.16188912 0.23712656
0.16268303 0.66519818 0.23483953
0.91212075 0.91288989 0.23642281
0.91031389 0.66375191 0.23539729
0.66248933 0.91247151 0.23628997
0.16301784 0.16113662 0.23635626
0.91174773 0.41220578 0.23638271
0.91274150 0.16210602 0.23634683
0.66391096 0.41196609 0.23667237
0.41295489 0.91164312 0.23631193
0.41368422 0.66270966 0.23720410
0.16316013 0.91248480 0.23631842
0.66233408 0.66203302 0.23639691
0.52591587 0.38681441 0.31903254
0.44175301 0.54474183 0.31255918
0.25883704 0.48192555 0.32413368
0.10655125 0.61438723 0.32250181
0.43423653 0.46684078 0.31654112
0.15830240 0.51101744 0.31704458
0.58504447 0.42221720 0.38846227
0.31906712 0.54762816 0.39863094
0.45570494 0.42189145 0.40018385
position of ions in cartesian coordinates (Angst):
11.01773354 6.37283237 0.01806624
9.63254299 8.77118723 0.01421302
8.24772353 6.37246214 0.02033843
6.86130456 8.77274133 0.01582601
12.40495843 3.96993753 0.02013506
11.01909979 1.57083798 0.01885792
9.63317230 3.97136892 0.01653634
2.70298972 1.57258411 0.01857263
15.17636071 8.77290763 0.02020944
13.78933291 6.37237486 0.01921062
12.40388476 8.77179462 0.01737538
5.47559610 6.37222508 0.02081809
8.24751278 1.56984095 0.01837100
6.86168164 3.97106340 0.02045406
5.47504060 1.57040072 0.02032536
4.08889480 3.97086696 0.01886053
12.40409944 7.16851641 2.31656898
11.02026650 4.76905700 2.31495570
9.63302581 7.17034119 2.32093440
13.79451286 4.76825306 2.32241026
11.01750779 9.57018697 2.31621919
4.09201004 2.37390694 2.32510952
8.24876623 9.57302576 2.31110771
12.41408293 2.37411866 2.32633205
8.24497874 4.77061638 2.31862124
6.86156298 7.16864075 2.31952332
5.47384862 4.76906708 2.32082603
15.17641841 7.16535424 2.31719303
9.63387652 2.36979028 2.31769418
13.79013136 9.57094750 2.31854513
6.85649583 2.37195121 2.31943239
16.56360869 9.56799734 2.31894750
5.47656201 3.16710630 4.58262163
4.08977379 5.56679970 4.56956054
2.71618098 3.16808892 4.59654529
12.40039103 5.56179471 4.56925171
6.86494625 0.76698572 4.57584312
11.01925224 7.96536464 4.57169705
4.08955328 0.76163814 4.57190449
13.79165995 7.97012230 4.56655303
9.63145035 5.56052769 4.57822716
8.25045277 3.16005224 4.57050910
6.86769435 5.56363475 4.57126330
11.02008826 3.16279367 4.57254538
8.24598141 7.96629896 4.57141989
1.31699157 0.76594395 4.57029150
5.47531855 7.96941764 4.56903120
9.63214734 0.76714712 4.57679866
6.87032947 3.94590594 6.82975012
5.47492186 1.54528387 6.86527250
4.07930087 3.97226648 6.87908751
8.25203441 1.55438430 6.88909839
5.49114281 6.38692464 6.82265465
15.17314978 8.76514565 6.86865275
13.77203352 6.37303823 6.83885892
12.40319210 8.76112856 6.86479343
2.70061507 1.54715915 6.86671931
12.39349712 3.95780887 6.86748775
11.01809959 1.55646688 6.86644535
9.64442711 3.95550747 6.87590307
9.63203677 8.75317475 6.86543142
8.26017274 6.36303103 6.89135111
6.86725323 8.76125617 6.86561997
11.01317777 6.35653425 6.86790029
7.97506238 3.71401270 9.26866462
7.91741989 5.23035860 9.08059790
5.54123009 4.62722579 9.41686504
4.58714749 5.89906145 9.36945528
7.40224490 4.48238882 9.19628286
4.58788208 4.90655263 9.21090959
8.82686879 4.05393388 11.28576570
6.57321401 5.25807180 11.58119009
7.39108867 4.05080618 11.62630587
--------------------------------------------------------------------------------------------------------
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 4643 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4227673E+04 (-0.2538667E+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 241,
dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem
Tr[quadrupol] -14427.203743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65430856
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403602.90693683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81208022
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00056161
eigenvalues EBANDS = 2469.76818463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.67289379 eV
energy without entropy = 4227.67233218 energy(sigma->0) = 4227.67270658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4331615E+04 (-0.3927041E+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 241,
dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem
Tr[quadrupol] -14427.203743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65430856
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403602.90693683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81208022
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00132546
eigenvalues EBANDS = -1861.84717999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.94170699 eV
energy without entropy = -103.94303245 energy(sigma->0) = -103.94214881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3225863E+03 (-0.3013945E+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 241,
dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem
Tr[quadrupol] -14427.203743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65430856
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403602.90693683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81208022
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00921923
eigenvalues EBANDS = -2184.44132756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.52796079 eV
energy without entropy = -426.53718002 energy(sigma->0) = -426.53103386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8510611E+01 (-0.8409683E+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 241,
dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem
Tr[quadrupol] -14427.203743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65430856
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403602.90693683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81208022
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01137155
eigenvalues EBANDS = -2192.95409093
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03857184 eV
energy without entropy = -435.04994339 energy(sigma->0) = -435.04236235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2874981E+00 (-0.2867611E+00)
number of electron 674.0000012 magnetization 69.8794595
augmentation part 188.3926923 magnetization 53.5905875
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.000314 electrons x Angstroem
Tr[quadrupol] -14427.203743
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.002038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99158E+01 rms(broyden)= 0.99153E+01
rms(prec ) = 0.99909E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65430856
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403602.90693683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.81208022
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01146955
eigenvalues EBANDS = -2193.24168698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.32606989 eV
energy without entropy = -435.33753944 energy(sigma->0) = -435.32989307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9717
total energy-change (2. order) : 0.4771293E+02 (-0.1108389E+02)
number of electron 674.0000013 magnetization 67.0637621
augmentation part 199.3348361 magnetization 50.1602820
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.704556 electrons x Angstroem
Tr[quadrupol] -14413.964264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014522 eV
added-field ion interaction 10.139451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71467E+01 rms(broyden)= 0.71461E+01
rms(prec ) = 0.76025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9222
0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.77719954
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -402767.05525645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97364868
PAW double counting = 52045.83033535 -50337.70017479
entropy T*S EENTRO = 0.01819933
eigenvalues EBANDS = -2905.94986641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.61314286 eV
energy without entropy = -387.63134219 energy(sigma->0) = -387.61920931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.3559038E+03 (-0.3711141E+02)
number of electron 674.0000012 magnetization 65.4748419
augmentation part 183.0492315 magnetization 47.8448256
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.974036 electrons x Angstroem
Tr[quadrupol] -14432.999777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.044080 eV
added-field ion interaction -121.622380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14177E+02 rms(broyden)= 0.14177E+02
rms(prec ) = 0.18802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
1.0843 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1230.98581118
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403604.95395912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.83380978
PAW double counting = 56076.49594896 -54402.69070983
entropy T*S EENTRO = 0.00591009
eigenvalues EBANDS = -2248.68657362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -743.51699066 eV
energy without entropy = -743.52290075 energy(sigma->0) = -743.51896069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) : 0.2483288E+03 (-0.1076924E+02)
number of electron 674.0000013 magnetization 62.7367977
augmentation part 196.3976976 magnetization 50.2094540
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.355096 electrons x Angstroem
Tr[quadrupol] -14432.111985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.162261 eV
added-field ion interaction 69.026273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89993E+01 rms(broyden)= 0.89990E+01
rms(prec ) = 0.10259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6384
1.4140 0.3378 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.51628255
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403349.62440073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.13530864
PAW double counting = 58041.52764327 -56392.23198609
entropy T*S EENTRO = 0.00918778
eigenvalues EBANDS = -2423.01299812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.18819080 eV
energy without entropy = -495.19737858 energy(sigma->0) = -495.19125339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.8635424E+02 (-0.6786912E+01)
number of electron 674.0000013 magnetization 60.3934469
augmentation part 201.0699781 magnetization 48.1997305
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.276247 electrons x Angstroem
Tr[quadrupol] -14411.284870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002233 eV
added-field ion interaction -5.623972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53919E+01 rms(broyden)= 0.53917E+01
rms(prec ) = 0.70230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
1.7154 0.6055 0.3915 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.02606620
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -402735.05381952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83731173
PAW double counting = 60686.61112164 -59065.95478233
entropy T*S EENTRO = 0.00141531
eigenvalues EBANDS = -2852.79403254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.83394762 eV
energy without entropy = -408.83536293 energy(sigma->0) = -408.83441939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) : 0.2135400E+02 (-0.3826334E+01)
number of electron 674.0000013 magnetization 58.5146189
augmentation part 200.2300541 magnetization 43.8422143
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.922173 electrons x Angstroem
Tr[quadrupol] -14432.337497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.108089 eV
added-field ion interaction -50.602578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37659E+01 rms(broyden)= 0.37653E+01
rms(prec ) = 0.52916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7088
1.8933 0.5835 0.5415 0.3981 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.94160380
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403278.73588235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83332132
PAW double counting = 61144.95712662 -59517.65716498
entropy T*S EENTRO = 0.01027711
eigenvalues EBANDS = -2250.32200562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.47995221 eV
energy without entropy = -387.49022932 energy(sigma->0) = -387.48337791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.9454170E+01 (-0.2434706E+01)
number of electron 674.0000013 magnetization 56.9583711
augmentation part 199.3347084 magnetization 41.2400262
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.106170 electrons x Angstroem
Tr[quadrupol] -14441.349830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction 3.745318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50926E+01 rms(broyden)= 0.50924E+01
rms(prec ) = 0.66890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
2.1798 0.7221 0.4328 0.4328 0.1302 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.39725947
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403452.56831215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84114671
PAW double counting = 61643.07625169 -60017.99575589
entropy T*S EENTRO = -0.01096844
eigenvalues EBANDS = -2140.16651565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.93412237 eV
energy without entropy = -396.92315393 energy(sigma->0) = -396.93046622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9923
total energy-change (2. order) : 0.2151224E+02 (-0.7435186E+00)
number of electron 674.0000013 magnetization 56.1171062
augmentation part 200.5318481 magnetization 40.3040856
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.401390 electrons x Angstroem
Tr[quadrupol] -14433.930728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004713 eV
added-field ion interaction 14.159670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29916E+01 rms(broyden)= 0.29907E+01
rms(prec ) = 0.37676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
2.0365 0.6631 0.6631 0.3456 0.3456 0.1289 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.80722783
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403290.11055711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80524107
PAW double counting = 62330.68950395 -60714.35643285
entropy T*S EENTRO = 0.00604059
eigenvalues EBANDS = -2282.75567319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.42187782 eV
energy without entropy = -375.42791841 energy(sigma->0) = -375.42389135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.2140526E+00 (-0.3125180E+00)
number of electron 674.0000013 magnetization 55.2880095
augmentation part 200.9253046 magnetization 38.9311514
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.408438 electrons x Angstroem
Tr[quadrupol] -14430.966777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004880 eV
added-field ion interaction 10.752416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25723E+01 rms(broyden)= 0.25723E+01
rms(prec ) = 0.34089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
2.0960 0.6536 0.5181 0.5181 0.3779 0.3779 0.1292 0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39980629
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403219.37489589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45017376
PAW double counting = 62016.66691216 -60397.19448432
entropy T*S EENTRO = 0.00554545
eigenvalues EBANDS = -2351.65365458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.20782523 eV
energy without entropy = -375.21337068 energy(sigma->0) = -375.20967371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.1493321E+01 (-0.1707136E+00)
number of electron 674.0000013 magnetization 54.0926463
augmentation part 200.9601634 magnetization 38.2057986
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.310156 electrons x Angstroem
Tr[quadrupol] -14428.139038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002814 eV
added-field ion interaction 10.941232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15584E+01 rms(broyden)= 0.15583E+01
rms(prec ) = 0.18118E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6062
2.1459 0.6659 0.6659 0.6425 0.3764 0.3764 0.1292 0.2269 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.59068904
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403162.13777551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.03608486
PAW double counting = 62128.14094637 -60509.72928968
entropy T*S EENTRO = -0.01271793
eigenvalues EBANDS = -2404.09521304
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.71450400 eV
energy without entropy = -373.70178607 energy(sigma->0) = -373.71026469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.2856525E+01 (-0.1242759E+00)
number of electron 674.0000013 magnetization 52.0575278
augmentation part 201.0482251 magnetization 36.1306288
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.255356 electrons x Angstroem
Tr[quadrupol] -14424.605518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001908 eV
added-field ion interaction 7.484320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13030E+01 rms(broyden)= 0.13028E+01
rms(prec ) = 0.14885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
2.0941 0.7789 0.7789 0.6372 0.6372 0.3554 0.3554 0.1292 0.2316 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.13468338
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403100.93566823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.21553524
PAW double counting = 62253.18751205 -60636.06029199
entropy T*S EENTRO = -0.00617555
eigenvalues EBANDS = -2460.59939602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.57102923 eV
energy without entropy = -376.56485367 energy(sigma->0) = -376.56897071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) :-0.5755876E+01 (-0.1329092E+00)
number of electron 674.0000013 magnetization 49.8529686
augmentation part 200.8880691 magnetization 34.3869982
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.221296 electrons x Angstroem
Tr[quadrupol] -14424.064698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001433 eV
added-field ion interaction 4.505243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15027E+01 rms(broyden)= 0.15027E+01
rms(prec ) = 0.18709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6451
1.9219 1.0924 1.0924 0.6534 0.6534 0.4335 0.3404 0.3404 0.1292 0.2484
0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.15608149
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403107.17070288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.43890194
PAW double counting = 62121.76980323 -60502.27663505
entropy T*S EENTRO = -0.01088695
eigenvalues EBANDS = -2456.72623885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32690519 eV
energy without entropy = -382.31601824 energy(sigma->0) = -382.32327620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10821
total energy-change (2. order) :-0.3270951E+01 (-0.1336936E+00)
number of electron 674.0000013 magnetization 47.2079934
augmentation part 200.5819991 magnetization 31.6628265
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.219834 electrons x Angstroem
Tr[quadrupol] -14425.035594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001414 eV
added-field ion interaction 3.819587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11574E+01 rms(broyden)= 0.11573E+01
rms(prec ) = 0.14522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
1.8489 1.8489 0.9267 0.6649 0.6649 0.6485 0.3436 0.3436 0.1292 0.2641
0.2265 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.47044417
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403146.60703778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42721959
PAW double counting = 62012.33240171 -60390.49096970
entropy T*S EENTRO = -0.00495083
eigenvalues EBANDS = -2420.21773522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59785617 eV
energy without entropy = -385.59290534 energy(sigma->0) = -385.59620589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10934
total energy-change (2. order) :-0.4486268E+01 (-0.1166455E+00)
number of electron 674.0000013 magnetization 44.9780709
augmentation part 200.3654430 magnetization 30.1292237
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.247413 electrons x Angstroem
Tr[quadrupol] -14425.897498
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001791 eV
added-field ion interaction 4.298763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86341E+00 rms(broyden)= 0.86339E+00
rms(prec ) = 0.10576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6781
2.0001 2.0001 0.9005 0.6587 0.6587 0.6876 0.3533 0.3533 0.4145 0.1292
0.2377 0.2377 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.94924339
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403174.39583013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.14950826
PAW double counting = 62014.10584362 -60391.58256785
entropy T*S EENTRO = -0.00873456
eigenvalues EBANDS = -2394.79435909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.08412446 eV
energy without entropy = -390.07538989 energy(sigma->0) = -390.08121294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10529
total energy-change (2. order) :-0.3336360E+01 (-0.5746507E-01)
number of electron 674.0000013 magnetization 41.6728499
augmentation part 200.3748497 magnetization 27.5556107
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.282831 electrons x Angstroem
Tr[quadrupol] -14425.921879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002340 eV
added-field ion interaction 4.070300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75981E+00 rms(broyden)= 0.75980E+00
rms(prec ) = 0.93542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
2.1192 2.1192 0.6915 0.6915 0.8345 0.8345 0.7040 0.3514 0.3514 0.1292
0.3269 0.2498 0.2239 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72023033
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403172.79565414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.53277987
PAW double counting = 62052.31683086 -60430.34765918
entropy T*S EENTRO = -0.01255489
eigenvalues EBANDS = -2396.32722926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.42048451 eV
energy without entropy = -393.40792962 energy(sigma->0) = -393.41629954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.3668916E+01 (-0.1075691E+00)
number of electron 674.0000013 magnetization 38.3850441
augmentation part 200.4616237 magnetization 25.5279484
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.302977 electrons x Angstroem
Tr[quadrupol] -14426.155522
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002685 eV
added-field ion interaction 12.495924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72504E+00 rms(broyden)= 0.72504E+00
rms(prec ) = 0.87753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
2.2369 2.2369 1.0045 1.0045 0.7000 0.7000 0.5841 0.5841 0.3475 0.3475
0.1292 0.3067 0.2428 0.2261 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.14550925
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403162.57976558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.85991699
PAW double counting = 62055.55508252 -60434.21149801
entropy T*S EENTRO = -0.01721754
eigenvalues EBANDS = -2415.33420023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.08940070 eV
energy without entropy = -397.07218316 energy(sigma->0) = -397.08366152
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11797
total energy-change (2. order) :-0.2953987E+01 (-0.1103474E+00)
number of electron 674.0000013 magnetization 34.9342911
augmentation part 200.4686218 magnetization 23.3792977
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.290848 electrons x Angstroem
Tr[quadrupol] -14426.632981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002475 eV
added-field ion interaction 13.731229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67713E+00 rms(broyden)= 0.67713E+00
rms(prec ) = 0.79772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
2.3930 2.3930 1.2228 1.2228 0.6797 0.6797 0.6629 0.6629 0.3485 0.3485
0.3362 0.1292 0.2574 0.2512 0.2230 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.38102506
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403164.46774627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.78407439
PAW double counting = 62011.62770350 -60390.18967354
entropy T*S EENTRO = -0.01905475
eigenvalues EBANDS = -2415.65248787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.04338758 eV
energy without entropy = -400.02433283 energy(sigma->0) = -400.03703600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11958
total energy-change (2. order) :-0.2876540E+01 (-0.1066938E+00)
number of electron 674.0000013 magnetization 30.1922751
augmentation part 200.3623445 magnetization 19.9237946
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.248986 electrons x Angstroem
Tr[quadrupol] -14427.474254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001814 eV
added-field ion interaction 13.240651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63172E+00 rms(broyden)= 0.63171E+00
rms(prec ) = 0.73247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
3.4470 2.3428 1.4257 1.4257 0.6753 0.6753 0.7130 0.7130 0.4572 0.3494
0.3494 0.1292 0.3004 0.2481 0.2259 0.1848 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.89110857
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403177.43247689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.67566728
PAW double counting = 61950.50470814 -60328.67869909
entropy T*S EENTRO = -0.01765418
eigenvalues EBANDS = -2403.35535324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.91992751 eV
energy without entropy = -402.90227333 energy(sigma->0) = -402.91404278
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12551
total energy-change (2. order) :-0.3310560E+01 (-0.1534573E+00)
number of electron 674.0000013 magnetization 25.9868040
augmentation part 200.1825322 magnetization 17.6955296
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.143559 electrons x Angstroem
Tr[quadrupol] -14428.641686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000603 eV
added-field ion interaction 6.777587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60688E+00 rms(broyden)= 0.60687E+00
rms(prec ) = 0.69977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8629
4.4321 2.4778 1.4795 1.4795 0.6792 0.6792 0.7272 0.7272 0.5651 0.3493
0.3493 0.1292 0.3083 0.3083 0.2425 0.2256 0.1848 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.42925531
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403201.94456658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.16932083
PAW double counting = 61838.18636464 -60215.64247765
entropy T*S EENTRO = -0.02425521
eigenvalues EBANDS = -2373.89690030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.23048706 eV
energy without entropy = -406.20623185 energy(sigma->0) = -406.22240199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12060
total energy-change (2. order) :-0.2446412E+01 (-0.9762802E-01)
number of electron 674.0000013 magnetization 24.9640037
augmentation part 200.0656228 magnetization 18.7011094
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.019202 electrons x Angstroem
Tr[quadrupol] -14430.057645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.906567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65158E+00 rms(broyden)= 0.65157E+00
rms(prec ) = 0.75935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
4.4111 2.4529 1.4736 1.4736 0.6790 0.6790 0.7274 0.7274 0.5680 0.3493
0.3493 0.1292 0.3097 0.3097 0.2431 0.2256 0.1848 0.1892 0.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74569266
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403226.01351049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.25171548
PAW double counting = 61719.86057804 -60096.76957519
entropy T*S EENTRO = -0.02654674
eigenvalues EBANDS = -2343.21802493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67689927 eV
energy without entropy = -408.65035253 energy(sigma->0) = -408.66805035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) :-0.2314751E+00 (-0.7775524E-02)
number of electron 674.0000013 magnetization 26.5407773
augmentation part 200.0403292 magnetization 20.7986411
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.068068 electrons x Angstroem
Tr[quadrupol] -14430.494396
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000136 eV
added-field ion interaction -3.213571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64850E+00 rms(broyden)= 0.64850E+00
rms(prec ) = 0.75837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8286
4.5173 2.3223 1.4413 1.4413 0.8568 0.6804 0.6804 0.7411 0.7411 0.6107
0.3492 0.3492 0.1292 0.3425 0.3084 0.2417 0.2278 0.2199 0.1848 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.43856431
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403232.88148876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10378848
PAW double counting = 61691.29763545 -60068.10481501
entropy T*S EENTRO = -0.02460859
eigenvalues EBANDS = -2334.23022216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.90837439 eV
energy without entropy = -408.88376580 energy(sigma->0) = -408.90017153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) : 0.7803895E+00 (-0.7122235E-02)
number of electron 674.0000013 magnetization 27.9822375
augmentation part 200.0754600 magnetization 21.4068872
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.008281 electrons x Angstroem
Tr[quadrupol] -14429.708970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.390935 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67447E+00 rms(broyden)= 0.67447E+00
rms(prec ) = 0.79400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8353
4.5307 2.3012 1.5813 1.4272 1.4272 0.6819 0.6819 0.7485 0.7485 0.6166
0.3491 0.3491 0.1292 0.3280 0.3280 0.2388 0.2388 0.2371 0.2259 0.1848
0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04320436
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403220.03797442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.81827591
PAW double counting = 61735.84745362 -60112.83398433
entropy T*S EENTRO = -0.02668393
eigenvalues EBANDS = -2350.43104798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.12798488 eV
energy without entropy = -408.10130095 energy(sigma->0) = -408.11909024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10772
total energy-change (2. order) : 0.6631642E+00 (-0.6354098E-02)
number of electron 674.0000013 magnetization 30.6425015
augmentation part 200.1026451 magnetization 23.2616392
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.070892 electrons x Angstroem
Tr[quadrupol] -14429.050151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 3.346880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66570E+00 rms(broyden)= 0.66570E+00
rms(prec ) = 0.78703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
4.5456 3.5721 2.3373 1.4023 1.4023 0.6855 0.6855 0.7705 0.7705 0.5576
0.5576 0.3492 0.3492 0.4041 0.1292 0.2977 0.2710 0.2431 0.2256 0.1847
0.1908 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.99900427
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403209.42284552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.44403180
PAW double counting = 61765.03113636 -60142.08454118
entropy T*S EENTRO = -0.02705752
eigenvalues EBANDS = -2363.89732083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46482072 eV
energy without entropy = -407.43776320 energy(sigma->0) = -407.45580154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) : 0.6960736E+00 (-0.9211441E-02)
number of electron 674.0000013 magnetization 34.9369195
augmentation part 200.1221529 magnetization 26.1591311
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.158401 electrons x Angstroem
Tr[quadrupol] -14428.070431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000734 eV
added-field ion interaction 7.478271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64187E+00 rms(broyden)= 0.64186E+00
rms(prec ) = 0.75862E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
6.0167 4.7156 2.3886 1.3940 1.3940 0.6873 0.6873 0.7826 0.7826 0.6683
0.6683 0.5838 0.3492 0.3492 0.3535 0.1292 0.3034 0.2464 0.2464 0.2253
0.1848 0.1890 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.12980825
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403194.68135384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.20367593
PAW double counting = 61790.51805716 -60167.49184131
entropy T*S EENTRO = -0.01916013
eigenvalues EBANDS = -2382.92070503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.76874707 eV
energy without entropy = -406.74958694 energy(sigma->0) = -406.76236036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12161
total energy-change (2. order) : 0.4778141E+00 (-0.1344021E-01)
number of electron 674.0000013 magnetization 29.1551180
augmentation part 200.1132319 magnetization 18.8931460
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.269126 electrons x Angstroem
Tr[quadrupol] -14426.604435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002119 eV
added-field ion interaction 11.902723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70627E+00 rms(broyden)= 0.70627E+00
rms(prec ) = 0.81159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
5.3498 2.0676 2.3241 1.4256 1.3937 1.3937 0.6857 0.6857 0.7403 0.7403
0.7159 0.7159 0.5339 0.3492 0.3492 0.3543 0.1292 0.3032 0.2493 0.2446
0.2253 0.1848 0.1892 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.55287536
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403174.86797810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.03796084
PAW double counting = 61814.21843014 -60191.06936306
entropy T*S EENTRO = -0.00682873
eigenvalues EBANDS = -2407.64880138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.29093301 eV
energy without entropy = -406.28410428 energy(sigma->0) = -406.28865677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12370
total energy-change (2. order) :-0.1562591E+01 (-0.2273830E-01)
number of electron 674.0000013 magnetization 16.9981726
augmentation part 200.0713637 magnetization 8.8383165
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.107073 electrons x Angstroem
Tr[quadrupol] -14428.858839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000335 eV
added-field ion interaction 4.735581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62193E+00 rms(broyden)= 0.62193E+00
rms(prec ) = 0.71074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
8.6437 2.5445 2.5445 2.2839 1.4404 1.4404 0.6847 0.6847 0.8427 0.8427
0.7365 0.7365 0.6124 0.3492 0.3492 0.3659 0.1292 0.3087 0.2967 0.2482
0.2438 0.2254 0.1848 0.1892 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.38751672
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403210.31004132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.25206883
PAW double counting = 61751.99369143 -60128.78741951
entropy T*S EENTRO = -0.02138484
eigenvalues EBANDS = -2364.86072746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.85352425 eV
energy without entropy = -407.83213941 energy(sigma->0) = -407.84639597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15776
total energy-change (2. order) :-0.3093903E+01 (-0.1540952E+00)
number of electron 674.0000013 magnetization 10.1690916
augmentation part 199.7852251 magnetization 7.1680166
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.298663 electrons x Angstroem
Tr[quadrupol] -14434.060742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002610 eV
added-field ion interaction -11.426877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70408E+00 rms(broyden)= 0.70384E+00
rms(prec ) = 0.75127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1064
9.7483 2.7317 2.7317 2.3043 1.4417 1.4417 0.6846 0.6846 0.8541 0.8541
0.7256 0.7256 0.6217 0.3492 0.3492 0.3651 0.1292 0.3145 0.2976 0.2488
0.2437 0.2253 0.1848 0.1892 0.1741 0.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.22278450
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403290.31924997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47922600
PAW double counting = 61569.35844310 -59945.78126781
entropy T*S EENTRO = -0.00274133
eigenvalues EBANDS = -2269.39739344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94742706 eV
energy without entropy = -410.94468573 energy(sigma->0) = -410.94651328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14039
total energy-change (2. order) :-0.2027937E+01 (-0.3438702E-01)
number of electron 674.0000013 magnetization 10.3002877
augmentation part 199.4740916 magnetization 8.4097656
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.474709 electrons x Angstroem
Tr[quadrupol] -14436.386733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006593 eV
added-field ion interaction -16.746110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68291E+00 rms(broyden)= 0.68206E+00
rms(prec ) = 0.76015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
9.7508 2.7314 2.7314 2.3038 1.4417 1.4417 0.6845 0.6845 0.8549 0.8549
0.7256 0.7256 0.6211 0.3492 0.3492 0.3652 0.1292 0.3145 0.2976 0.2488
0.2438 0.2253 0.1848 0.1892 0.1741 0.0040 0.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.89956803
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403314.86804100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.72463742
PAW double counting = 61463.33071606 -59839.46272593
entropy T*S EENTRO = 0.01771152
eigenvalues EBANDS = -2240.11000187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.97536388 eV
energy without entropy = -412.99307540 energy(sigma->0) = -412.98126772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10457
total energy-change (2. order) :-0.2472099E+00 (-0.1050677E-02)
number of electron 674.0000013 magnetization 10.3281969
augmentation part 199.5577795 magnetization 8.2417359
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.447155 electrons x Angstroem
Tr[quadrupol] -14435.385293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005849 eV
added-field ion interaction -31.783710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65268E+00 rms(broyden)= 0.65259E+00
rms(prec ) = 0.71039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
9.7508 2.7314 2.7314 2.3038 1.4417 1.4417 0.8549 0.8549 0.6845 0.6845
0.7256 0.7256 0.6211 0.3492 0.3492 0.3652 0.3145 0.2976 0.1292 0.2488
0.2438 0.2253 0.1848 0.1892 0.1741 0.0058 0.0018 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.86271194
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403308.77357542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40355888
PAW double counting = 61460.22930112 -59836.33523330
entropy T*S EENTRO = 0.02114403
eigenvalues EBANDS = -2231.12325294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22257378 eV
energy without entropy = -413.24371782 energy(sigma->0) = -413.22962179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.4414553E-01 (-0.2421690E-03)
number of electron 674.0000013 magnetization 9.4971441
augmentation part 199.5572089 magnetization 7.4056293
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.431000 electrons x Angstroem
Tr[quadrupol] -14435.026622
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005434 eV
added-field ion interaction -38.351044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64931E+00 rms(broyden)= 0.64930E+00
rms(prec ) = 0.70570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
9.8244 2.7540 2.7540 2.3067 1.4404 1.4404 0.8660 0.8660 0.6845 0.6845
0.7255 0.7255 0.6144 0.3492 0.3492 0.2249 0.2249 0.3647 0.3156 0.2966
0.1292 0.2437 0.2493 0.2253 0.1848 0.1892 0.1742 0.1638 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.29579254
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403309.22290201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35818952
PAW double counting = 61462.01014711 -59838.12495518
entropy T*S EENTRO = 0.02042857
eigenvalues EBANDS = -2224.09619176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.26671931 eV
energy without entropy = -413.28714788 energy(sigma->0) = -413.27352883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12946
total energy-change (2. order) :-0.4709229E+00 (-0.2851470E-02)
number of electron 674.0000013 magnetization 9.4164918
augmentation part 199.4939176 magnetization 7.5667244
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.510986 electrons x Angstroem
Tr[quadrupol] -14434.923173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007639 eV
added-field ion interaction -50.042084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67146E+00 rms(broyden)= 0.67142E+00
rms(prec ) = 0.77206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
10.6175 2.8648 2.8648 2.2807 1.4252 1.4252 0.8595 0.8595 0.6842 0.6842
0.5590 0.5590 0.7052 0.7052 0.6885 0.3491 0.3491 0.3664 0.3115 0.3115
0.1292 0.3123 0.2997 0.2483 0.2434 0.2254 0.1848 0.1892 0.1740 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.60254864
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403316.59266059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09694344
PAW double counting = 61455.08399731 -59831.26773822
entropy T*S EENTRO = 0.01905988
eigenvalues EBANDS = -2205.17256461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73764225 eV
energy without entropy = -413.75670212 energy(sigma->0) = -413.74399554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16199
total energy-change (2. order) :-0.8497157E+00 (-0.2467013E-01)
number of electron 674.0000013 magnetization 8.9280384
augmentation part 199.5971391 magnetization 6.8957157
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.640845 electrons x Angstroem
Tr[quadrupol] -14433.966937
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012014 eV
added-field ion interaction -66.583554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79748E+00 rms(broyden)= 0.79744E+00
rms(prec ) = 0.10466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
11.3674 3.0463 3.0463 2.2282 1.4194 1.4194 0.7176 0.7176 0.8616 0.8616
0.6849 0.6849 0.7036 0.7036 0.6603 0.3492 0.3492 0.3337 0.3337 0.3677
0.1292 0.3221 0.2981 0.2708 0.2472 0.2436 0.2254 0.1848 0.1892 0.1740
0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.05670262
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403309.66078114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.80075936
PAW double counting = 61470.99083479 -59847.53879234
entropy T*S EENTRO = 0.01384765
eigenvalues EBANDS = -2195.74270075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58735792 eV
energy without entropy = -414.60120557 energy(sigma->0) = -414.59197380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16396
total energy-change (2. order) :-0.5042250E-03 (-0.3702174E-01)
number of electron 674.0000013 magnetization 6.4850343
augmentation part 199.6124382 magnetization 4.4892705
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.797498 electrons x Angstroem
Tr[quadrupol] -14435.028752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018606 eV
added-field ion interaction -54.306672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96045E+00 rms(broyden)= 0.96044E+00
rms(prec ) = 0.13281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
12.0929 3.1776 3.1776 2.2109 1.4438 1.4438 0.8625 0.8625 0.8735 0.8735
0.6853 0.6853 0.6940 0.6940 0.6018 0.3766 0.3766 0.3492 0.3492 0.1292
0.3610 0.3383 0.2994 0.2994 0.2254 0.2462 0.2430 0.2386 0.1848 0.1892
0.1740 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.32699241
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403311.72267439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28664370
PAW double counting = 61508.39871989 -59885.40175967
entropy T*S EENTRO = 0.00959611
eigenvalues EBANDS = -2205.97815208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.58786214 eV
energy without entropy = -414.59745825 energy(sigma->0) = -414.59106085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16218
total energy-change (2. order) : 0.6594675E+00 (-0.5671537E-01)
number of electron 674.0000013 magnetization 3.9016894
augmentation part 199.5949534 magnetization 2.3355610
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.857206 electrons x Angstroem
Tr[quadrupol] -14435.589221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021497 eV
added-field ion interaction -71.160403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85811E+00 rms(broyden)= 0.85810E+00
rms(prec ) = 0.11636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
13.7834 3.1705 3.1705 2.1840 1.5158 1.5158 1.0437 1.0437 0.8313 0.8313
0.6845 0.6845 0.6631 0.6631 0.5787 0.4434 0.4434 0.3492 0.3492 0.3729
0.3729 0.3542 0.1292 0.3082 0.2934 0.2477 0.2437 0.2254 0.1848 0.1892
0.1740 0.1975 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1282.47037174
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403327.54257180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53292571
PAW double counting = 61505.88933167 -59883.03249103
entropy T*S EENTRO = 0.01154320
eigenvalues EBANDS = -2172.75027603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92839464 eV
energy without entropy = -413.93993784 energy(sigma->0) = -413.93224238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16829
total energy-change (2. order) : 0.1846911E+01 (-0.2946196E+00)
number of electron 674.0000013 magnetization 4.1213843
augmentation part 199.6314093 magnetization 2.9478329
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.847693 electrons x Angstroem
Tr[quadrupol] -14436.757053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021022 eV
added-field ion interaction -70.370648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69476E+00 rms(broyden)= 0.69472E+00
rms(prec ) = 0.84958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
14.0331 3.1731 3.1731 2.1654 1.5192 1.5192 1.0773 1.0773 0.6841 0.6841
0.8143 0.7360 0.7360 0.6135 0.6135 0.4637 0.4637 0.3492 0.3492 0.3756
0.3756 0.3610 0.3138 0.2975 0.1292 0.2471 0.2450 0.2260 0.2277 0.1848
0.1892 0.1740 0.1536 0.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1283.26060065
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403333.52214322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.75743622
PAW double counting = 61495.07347770 -59872.32952405
entropy T*S EENTRO = 0.00987193
eigenvalues EBANDS = -2165.82397461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.08148349 eV
energy without entropy = -412.09135542 energy(sigma->0) = -412.08477413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14634
total energy-change (2. order) :-0.3191150E-01 (-0.1066916E-01)
number of electron 674.0000013 magnetization 4.5004056
augmentation part 199.6620688 magnetization 3.3105378
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.757747 electrons x Angstroem
Tr[quadrupol] -14436.573906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016798 eV
added-field ion interaction -62.903845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62037E+00 rms(broyden)= 0.62036E+00
rms(prec ) = 0.72087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
14.1893 3.2260 3.2260 2.1635 1.4933 1.4933 1.0603 1.0603 0.6839 0.6839
0.8327 0.7773 0.7773 0.4850 0.4850 0.5761 0.5761 0.3492 0.3492 0.3081
0.3081 0.1292 0.3133 0.3133 0.3375 0.3237 0.2865 0.2480 0.2440 0.2254
0.1848 0.1892 0.1740 0.1781 0.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.73162869
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403319.39245314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32582830
PAW double counting = 61499.91822782 -59877.27639564
entropy T*S EENTRO = 0.01186033
eigenvalues EBANDS = -2186.92486323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11339499 eV
energy without entropy = -412.12525532 energy(sigma->0) = -412.11734843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13009
total energy-change (2. order) :-0.6441214E+00 (-0.4656349E-02)
number of electron 674.0000013 magnetization 4.9021739
augmentation part 199.6772413 magnetization 3.6505500
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.733274 electrons x Angstroem
Tr[quadrupol] -14435.747982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015730 eV
added-field ion interaction -65.247826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62124E+00 rms(broyden)= 0.62124E+00
rms(prec ) = 0.76028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1599
15.5759 3.3972 3.3972 2.1232 1.4685 1.4685 1.1687 1.1687 0.9163 0.9163
0.7722 0.7722 0.6867 0.6867 0.7063 0.7063 0.5720 0.4370 0.4370 0.3492
0.3492 0.3815 0.3815 0.3597 0.1292 0.3014 0.3014 0.2254 0.2477 0.2443
0.2388 0.1848 0.1892 0.1740 0.1551 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1288.38871510
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403307.98003292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82556834
PAW double counting = 61503.71308492 -59881.05191031
entropy T*S EENTRO = 0.01114230
eigenvalues EBANDS = -2196.15685570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75751637 eV
energy without entropy = -412.76865868 energy(sigma->0) = -412.76123047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15487
total energy-change (2. order) : 0.5535943E+00 (-0.1432599E-01)
number of electron 674.0000013 magnetization 5.1187680
augmentation part 199.7200347 magnetization 3.7616369
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.606473 electrons x Angstroem
Tr[quadrupol] -14434.542817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010760 eV
added-field ion interaction -55.774419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59840E+00 rms(broyden)= 0.59839E+00
rms(prec ) = 0.74430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
16.2471 3.4966 3.4966 2.0852 1.4405 1.4405 1.3336 1.3336 0.9819 0.9819
0.7764 0.7764 0.6870 0.6870 0.7028 0.7028 0.5898 0.4390 0.4390 0.3492
0.3492 0.3857 0.3857 0.3638 0.1292 0.3269 0.2936 0.2936 0.2254 0.2470
0.2470 0.2423 0.1848 0.1892 0.1740 0.1551 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.86709120
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403270.24149335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92020576
PAW double counting = 61520.38559909 -59897.76306101
entropy T*S EENTRO = 0.01366597
eigenvalues EBANDS = -2242.87870164
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20392208 eV
energy without entropy = -412.21758805 energy(sigma->0) = -412.20847740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15252
total energy-change (2. order) : 0.3438019E+00 (-0.9698408E-02)
number of electron 674.0000013 magnetization 4.9355019
augmentation part 199.7585816 magnetization 3.5311593
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.451878 electrons x Angstroem
Tr[quadrupol] -14433.751928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005974 eV
added-field ion interaction -42.905281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49551E+00 rms(broyden)= 0.49551E+00
rms(prec ) = 0.59708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1980
17.5646 3.4949 3.4949 1.9936 1.4813 1.4813 1.3965 1.3965 1.0845 1.0845
0.8135 0.8135 0.6868 0.6868 0.6756 0.6756 0.6019 0.4448 0.4448 0.4809
0.4809 0.3492 0.3492 0.3771 0.3682 0.1292 0.3010 0.3010 0.2592 0.2482
0.2437 0.2253 0.2239 0.1848 0.1892 0.1740 0.1551 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.74101631
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403236.19472737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90711058
PAW double counting = 61536.37880268 -59913.86630917
entropy T*S EENTRO = 0.01535679
eigenvalues EBANDS = -2289.33414188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.86012016 eV
energy without entropy = -411.87547695 energy(sigma->0) = -411.86523909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15894
total energy-change (2. order) : 0.3703516E+00 (-0.1402289E-01)
number of electron 674.0000013 magnetization 3.3944304
augmentation part 200.1476024 magnetization 2.6914934
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.275565 electrons x Angstroem
Tr[quadrupol] -14432.903565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002221 eV
added-field ion interaction -24.520161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59316E+00 rms(broyden)= 0.59158E+00
rms(prec ) = 0.60001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
18.7105 3.2707 3.2707 1.9302 1.5862 1.5862 1.4124 1.4124 1.0858 1.0858
0.7710 0.7710 0.6868 0.6868 0.6926 0.6926 0.5862 0.4424 0.4424 0.4738
0.4738 0.3492 0.3492 0.4180 0.3696 0.3042 0.3042 0.1292 0.2678 0.2475
0.2443 0.2255 0.2288 0.1848 0.1892 0.1740 0.1551 0.1666 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.12988849
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403190.80857486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.64919436
PAW double counting = 61556.53619153 -59934.30877428
entropy T*S EENTRO = 0.00464035
eigenvalues EBANDS = -2352.18510604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48976855 eV
energy without entropy = -411.49440890 energy(sigma->0) = -411.49131533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14539
total energy-change (2. order) :-0.1285209E+01 (-0.3877617E-01)
number of electron 674.0000013 magnetization 3.3564720
augmentation part 200.2007651 magnetization 3.0993879
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.250832 electrons x Angstroem
Tr[quadrupol] -14433.313617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001841 eV
added-field ion interaction -22.319396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58921E+00 rms(broyden)= 0.58898E+00
rms(prec ) = 0.60451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
18.7524 3.2575 3.2575 1.9305 1.5621 1.5621 1.4281 1.4281 1.0721 1.0721
0.7611 0.7611 0.6868 0.6868 0.6876 0.6876 0.5835 0.4423 0.4423 0.4753
0.4753 0.3492 0.3492 0.4176 0.3694 0.3036 0.3036 0.1292 0.1105 0.1105
0.2635 0.2476 0.2442 0.2254 0.2254 0.1848 0.1892 0.1740 0.1551 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.33103404
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403191.39990751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91042696
PAW double counting = 61552.97797602 -59930.79883074
entropy T*S EENTRO = 0.00411141
eigenvalues EBANDS = -2354.29255961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.77497754 eV
energy without entropy = -412.77908895 energy(sigma->0) = -412.77634801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.8530215E-01 (-0.4941928E-03)
number of electron 674.0000013 magnetization 3.4220572
augmentation part 200.1989237 magnetization 3.1771062
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.253890 electrons x Angstroem
Tr[quadrupol] -14433.363361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001886 eV
added-field ion interaction -22.591491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58554E+00 rms(broyden)= 0.58553E+00
rms(prec ) = 0.60147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
18.9371 3.2628 3.2628 1.9057 1.5047 1.5047 1.4960 1.4960 1.0218 1.0218
0.7997 0.7997 0.6886 0.6886 0.6995 0.6995 0.6096 0.4481 0.4481 0.4488
0.4488 0.3492 0.3492 0.2677 0.2677 0.4051 0.3693 0.3015 0.3015 0.1292
0.2585 0.2476 0.2445 0.2254 0.2310 0.1848 0.1892 0.1740 0.1668 0.1551
0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.05889369
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403192.48995706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.84407456
PAW double counting = 61552.62711870 -59930.44588910
entropy T*S EENTRO = 0.00411043
eigenvalues EBANDS = -2352.95140280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.86027969 eV
energy without entropy = -412.86439012 energy(sigma->0) = -412.86164983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.1869491E+00 (-0.3822776E-02)
number of electron 674.0000013 magnetization 3.3937027
augmentation part 200.1948657 magnetization 3.1477790
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.249856 electrons x Angstroem
Tr[quadrupol] -14433.315418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001826 eV
added-field ion interaction -22.232581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59123E+00 rms(broyden)= 0.59122E+00
rms(prec ) = 0.60960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1516
19.2738 3.2255 3.2255 1.8967 1.5199 1.5199 1.4607 1.4607 1.0133 1.0133
0.8839 0.8839 0.6867 0.6867 0.6925 0.6925 0.5043 0.5043 0.5964 0.4463
0.4463 0.5138 0.5138 0.3492 0.3492 0.4057 0.3651 0.1292 0.3079 0.3011
0.2878 0.2473 0.2445 0.2254 0.2350 0.2350 0.1848 0.1892 0.1740 0.1669
0.1550 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.41786313
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403190.43462747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75991850
PAW double counting = 61568.94800391 -59946.80163993
entropy T*S EENTRO = 0.00413398
eigenvalues EBANDS = -2355.43365281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.04722878 eV
energy without entropy = -413.05136276 energy(sigma->0) = -413.04860678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12856
total energy-change (2. order) :-0.3451672E+00 (-0.1409420E-01)
number of electron 674.0000013 magnetization 3.2404478
augmentation part 200.1957745 magnetization 3.0050337
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.257895 electrons x Angstroem
Tr[quadrupol] -14433.297310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001946 eV
added-field ion interaction -22.947876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59693E+00 rms(broyden)= 0.59692E+00
rms(prec ) = 0.61545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
19.3322 3.2102 3.2102 1.8975 1.5187 1.5187 1.4321 1.4321 1.0173 1.0173
0.8950 0.8950 0.6073 0.6073 0.6863 0.6863 0.6879 0.6879 0.5928 0.4450
0.4450 0.5126 0.5126 0.3492 0.3492 0.4067 0.3653 0.1292 0.3020 0.3020
0.2618 0.2618 0.2582 0.2448 0.2473 0.2255 0.2300 0.1848 0.1892 0.1740
0.1669 0.1551 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.70244929
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403189.28465936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58533416
PAW double counting = 61588.58552818 -59966.49496979
entropy T*S EENTRO = 0.00401755
eigenvalues EBANDS = -2355.98286789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.39239595 eV
energy without entropy = -413.39641350 energy(sigma->0) = -413.39373513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12610
total energy-change (2. order) :-0.3220697E+00 (-0.1253072E-01)
number of electron 674.0000013 magnetization 2.9813429
augmentation part 200.1893868 magnetization 2.7870535
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.280769 electrons x Angstroem
Tr[quadrupol] -14433.467571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002306 eV
added-field ion interaction -24.983239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59004E+00 rms(broyden)= 0.59004E+00
rms(prec ) = 0.60928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
19.5127 3.1622 3.1622 1.8876 1.5150 1.5150 1.3211 1.3211 0.9965 0.9965
1.0528 1.0528 0.8274 0.8274 0.6845 0.6845 0.6784 0.6784 0.6026 0.5373
0.5373 0.4450 0.4450 0.4383 0.4383 0.3492 0.3492 0.4093 0.3693 0.1292
0.3027 0.3027 0.2853 0.2471 0.2446 0.2254 0.2356 0.2356 0.1848 0.1892
0.1740 0.1669 0.1551 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.66672527
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403194.47230647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.45484538
PAW double counting = 61598.38711594 -59976.31679813
entropy T*S EENTRO = 0.00402644
eigenvalues EBANDS = -2348.93084591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.71446560 eV
energy without entropy = -413.71849204 energy(sigma->0) = -413.71580775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14982
total energy-change (2. order) :-0.5264694E+00 (-0.4110447E-01)
number of electron 674.0000013 magnetization 8.4197684
augmentation part 200.1727726 magnetization 8.2970589
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.347557 electrons x Angstroem
Tr[quadrupol] -14433.891403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003534 eV
added-field ion interaction -29.889186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56417E+00 rms(broyden)= 0.56415E+00
rms(prec ) = 0.57996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
14.2190 2.8511 2.8511 1.5478 1.5478 1.6335 1.6335 0.6969 0.6969 0.8953
0.8953 0.7814 0.7814 0.9286 0.9286 0.8310 0.3374 0.3374 0.5612 0.5612
0.4014 0.4014 0.4077 0.4077 0.3693 0.1171 0.3308 0.2988 0.2870 0.2870
0.1457 0.1639 0.1639 0.1892 0.1847 0.1740 0.2284 0.2458 0.2427 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.75955127
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403207.30043592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24274023
PAW double counting = 61624.57373108 -60002.57535121
entropy T*S EENTRO = 0.00440066
eigenvalues EBANDS = -2331.43834302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.24093501 eV
energy without entropy = -414.24533568 energy(sigma->0) = -414.24240190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17760
total energy-change (2. order) : 0.7360408E-01 (-0.9249294E-01)
number of electron 674.0000013 magnetization 6.7355227
augmentation part 200.1784347 magnetization 5.6951645
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.202179 electrons x Angstroem
Tr[quadrupol] -14431.958673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001196 eV
added-field ion interaction -16.783783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60505E+00 rms(broyden)= 0.60503E+00
rms(prec ) = 0.60822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
15.2429 1.7231 1.7231 2.2175 2.2175 2.0284 2.0284 0.7592 0.7592 0.8036
0.8036 0.9535 0.9101 0.9101 0.8213 0.8213 0.5733 0.5733 0.3023 0.3023
0.4128 0.4128 0.4287 0.3099 0.3099 0.3552 0.1455 0.1455 0.3287 0.2959
0.2959 0.1562 0.1562 0.2456 0.2456 0.2287 0.2360 0.1699 0.1739 0.1867
0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.86729165
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403170.63821690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56224670
PAW double counting = 61805.67227588 -60184.43694741
entropy T*S EENTRO = 0.01297496
eigenvalues EBANDS = -2380.69972770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16733093 eV
energy without entropy = -414.18030589 energy(sigma->0) = -414.17165592
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14620
total energy-change (2. order) :-0.1652258E+00 (-0.7915539E-02)
number of electron 674.0000013 magnetization 6.6298887
augmentation part 200.1978771 magnetization 5.8235516
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.225419 electrons x Angstroem
Tr[quadrupol] -14432.334706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001487 eV
added-field ion interaction -18.713013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53619E+00 rms(broyden)= 0.53619E+00
rms(prec ) = 0.53852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0048
15.2837 2.3080 2.3080 1.7192 1.7192 1.9600 1.9600 0.7664 0.7664 0.8271
0.8271 0.9786 0.8987 0.8987 0.8209 0.8209 0.5646 0.5646 0.3640 0.3640
0.4042 0.4042 0.0780 0.0780 0.4266 0.3527 0.3527 0.3099 0.3099 0.2982
0.2982 0.1460 0.2459 0.2459 0.2360 0.2287 0.1590 0.1683 0.1741 0.1866
0.1904 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.93777131
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403173.93186812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44298572
PAW double counting = 61807.81307071 -60186.67161902
entropy T*S EENTRO = 0.00776623
eigenvalues EBANDS = -2375.42343547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.33255675 eV
energy without entropy = -414.34032298 energy(sigma->0) = -414.33514549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11148
total energy-change (2. order) : 0.2591328E-01 (-0.2363770E-03)
number of electron 674.0000013 magnetization 6.1247432
augmentation part 200.1986466 magnetization 5.3344519
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.224258 electrons x Angstroem
Tr[quadrupol] -14432.330711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001471 eV
added-field ion interaction -18.616670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52906E+00 rms(broyden)= 0.52906E+00
rms(prec ) = 0.53148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0124
15.4423 2.4153 2.4153 1.7197 1.7197 1.8496 1.8496 0.8895 0.8895 0.7676
0.7676 0.9909 0.8429 0.8429 0.9028 0.9028 0.3990 0.3990 0.5555 0.5555
0.3958 0.3958 0.4323 0.4323 0.4354 0.1017 0.3689 0.3689 0.3530 0.3221
0.2969 0.2969 0.1485 0.1612 0.1659 0.1740 0.1851 0.1892 0.2290 0.2465
0.2399 0.2399 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.03412920
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403173.41358742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.48663794
PAW double counting = 61808.60380760 -60187.47074893
entropy T*S EENTRO = 0.00736344
eigenvalues EBANDS = -2376.04701720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30664346 eV
energy without entropy = -414.31400690 energy(sigma->0) = -414.30909794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14604
total energy-change (2. order) :-0.1971770E+00 (-0.8771603E-02)
number of electron 674.0000013 magnetization 4.3202365
augmentation part 200.2096590 magnetization 3.6069943
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.201748 electrons x Angstroem
Tr[quadrupol] -14432.209089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001191 eV
added-field ion interaction -14.942192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49823E+00 rms(broyden)= 0.49823E+00
rms(prec ) = 0.50128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
16.9596 2.4979 2.4979 1.8165 1.8165 1.7441 1.7441 1.3689 1.3689 1.0821
0.8891 0.8891 0.9153 0.9153 0.5686 0.5686 0.5624 0.5624 0.5870 0.5870
0.5655 0.5382 0.3856 0.3856 0.4355 0.4017 0.4017 0.1054 0.3600 0.3400
0.1476 0.1612 0.1659 0.1740 0.1850 0.1891 0.2999 0.2999 0.2963 0.2287
0.2409 0.2409 0.2469 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.70888808
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403163.95093064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39737557
PAW double counting = 61808.01490616 -60186.89689121
entropy T*S EENTRO = 0.00615621
eigenvalues EBANDS = -2389.27609650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50382043 eV
energy without entropy = -414.50997664 energy(sigma->0) = -414.50587250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17136
total energy-change (2. order) :-0.5121508E+00 (-0.9310170E-02)
number of electron 674.0000013 magnetization 2.0450809
augmentation part 200.2498908 magnetization 1.6550524
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.142610 electrons x Angstroem
Tr[quadrupol] -14431.426634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000595 eV
added-field ion interaction -10.136735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42236E+00 rms(broyden)= 0.42234E+00
rms(prec ) = 0.42932E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
10.5337 2.2196 2.2196 2.0589 1.7012 1.7012 1.0171 1.0171 0.8238 0.8238
1.0769 1.0769 0.8173 0.8173 0.7368 0.7368 0.7864 0.6029 0.5494 0.0237
0.3403 0.3403 0.4419 0.4419 0.1372 0.3809 0.3599 0.1567 0.3118 0.3118
0.3027 0.2870 0.1669 0.1739 0.1892 0.2100 0.2341 0.2463 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.51494053
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403132.12358220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87133478
PAW double counting = 61784.32661820 -60163.27905839
entropy T*S EENTRO = 0.00258153
eigenvalues EBANDS = -2425.82157759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01597126 eV
energy without entropy = -415.01855278 energy(sigma->0) = -415.01683176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17502
total energy-change (2. order) :-0.1106845E+00 (-0.1432097E-01)
number of electron 674.0000013 magnetization 0.7473905
augmentation part 200.2857923 magnetization 0.7727268
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.096570 electrons x Angstroem
Tr[quadrupol] -14431.035918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -6.864220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35152E+00 rms(broyden)= 0.35150E+00
rms(prec ) = 0.39208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
11.1725 2.1940 2.1940 2.2038 1.6585 1.6585 1.0974 1.0974 1.1744 1.1744
0.6818 0.6818 0.8198 0.8198 0.7485 0.7485 0.7056 0.6235 0.3792 0.3792
0.0237 0.4759 0.4759 0.4568 0.4568 0.3840 0.3599 0.1316 0.1577 0.1667
0.1740 0.1892 0.3122 0.2095 0.3001 0.2866 0.2702 0.2341 0.2464 0.2434
0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.78777804
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403109.58826100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71240966
PAW double counting = 61771.43699997 -60150.47524065
entropy T*S EENTRO = 0.00143701
eigenvalues EBANDS = -2451.49455068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.12665574 eV
energy without entropy = -415.12809276 energy(sigma->0) = -415.12713475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15860
total energy-change (2. order) : 0.2573960E+00 (-0.5068193E-02)
number of electron 674.0000013 magnetization 0.1637574
augmentation part 200.2911017 magnetization 0.4396552
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.151300 electrons x Angstroem
Tr[quadrupol] -14431.280027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000670 eV
added-field ion interaction -10.754372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31341E+00 rms(broyden)= 0.31340E+00
rms(prec ) = 0.34506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9235
11.3051 2.4058 2.2591 2.2591 1.7155 1.7155 1.0811 1.0811 1.1281 1.1281
0.8839 0.8839 0.6353 0.6353 0.7354 0.7354 0.6701 0.6701 0.3505 0.3505
0.4545 0.4545 0.0232 0.4931 0.4157 0.4157 0.1350 0.3586 0.3586 0.1582
0.1667 0.1738 0.1892 0.2105 0.3036 0.3036 0.2935 0.2825 0.2464 0.2351
0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.89722962
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403115.19187626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90831592
PAW double counting = 61774.21277922 -60153.29209281
entropy T*S EENTRO = 0.00341889
eigenvalues EBANDS = -2441.89980622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86925975 eV
energy without entropy = -414.87267864 energy(sigma->0) = -414.87039938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15037
total energy-change (2. order) :-0.3809857E-01 (-0.5899612E-02)
number of electron 674.0000013 magnetization 0.2647146
augmentation part 200.2885176 magnetization 0.6368224
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.178338 electrons x Angstroem
Tr[quadrupol] -14431.448523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000930 eV
added-field ion interaction -12.144156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33239E+00 rms(broyden)= 0.33239E+00
rms(prec ) = 0.36855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
11.9512 2.4043 2.2860 2.2860 1.6907 1.6907 1.0778 1.0778 1.1412 1.1412
0.8635 0.8635 0.6301 0.6301 0.7423 0.7423 0.7010 0.6535 0.4825 0.4825
0.3713 0.3713 0.4937 0.0437 0.0437 0.4087 0.4087 0.1148 0.3604 0.3604
0.1594 0.1741 0.1669 0.1892 0.3058 0.3058 0.2957 0.2820 0.2135 0.2431
0.2431 0.2459 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.50718489
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403118.26100650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84449887
PAW double counting = 61786.31131360 -60165.38856788
entropy T*S EENTRO = 0.00458403
eigenvalues EBANDS = -2437.41813724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90735833 eV
energy without entropy = -414.91194236 energy(sigma->0) = -414.90888634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10948
total energy-change (2. order) : 0.6858319E-01 (-0.1024122E-03)
number of electron 674.0000013 magnetization 0.3825787
augmentation part 200.2859293 magnetization 0.7320027
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.177098 electrons x Angstroem
Tr[quadrupol] -14431.425559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000918 eV
added-field ion interaction -12.059682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33184E+00 rms(broyden)= 0.33184E+00
rms(prec ) = 0.36812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9316
12.4074 2.4035 2.3052 2.3052 1.6836 1.6836 1.1169 1.1169 1.1433 1.1433
0.6277 0.6277 0.8714 0.8714 0.6467 0.6467 0.7385 0.7385 0.6902 0.6551
0.5040 0.5040 0.0300 0.4766 0.1409 0.1409 0.4052 0.4052 0.3544 0.3544
0.1621 0.1676 0.1737 0.3028 0.3028 0.1888 0.2064 0.2064 0.2888 0.2818
0.2473 0.2445 0.2445 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.59167156
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403118.22163641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91431435
PAW double counting = 61788.00074851 -60167.07071218
entropy T*S EENTRO = 0.00427367
eigenvalues EBANDS = -2437.55020652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.83877514 eV
energy without entropy = -414.84304881 energy(sigma->0) = -414.84019969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10659
total energy-change (2. order) :-0.6191359E-02 (-0.4756385E-04)
number of electron 674.0000013 magnetization 0.8370882
augmentation part 200.2823251 magnetization 1.1589517
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.171990 electrons x Angstroem
Tr[quadrupol] -14431.377655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000865 eV
added-field ion interaction -11.711890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32803E+00 rms(broyden)= 0.32803E+00
rms(prec ) = 0.36497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
10.0472 2.4684 2.4684 2.3465 1.6723 1.6723 1.0482 1.0482 0.7395 0.7395
0.8314 0.8314 0.7463 0.7463 0.7535 0.7535 0.6295 0.5905 0.5905 0.0218
0.4908 0.4908 0.3069 0.3069 0.3849 0.3703 0.3763 0.1512 0.1512 0.1897
0.1737 0.1667 0.3055 0.3055 0.2914 0.2362 0.2362 0.2499 0.2499 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.93951513
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403117.39851494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91319005
PAW double counting = 61786.29334759 -60165.35259248
entropy T*S EENTRO = 0.00389689
eigenvalues EBANDS = -2438.73658063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.84496650 eV
energy without entropy = -414.84886339 energy(sigma->0) = -414.84626546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16266
total energy-change (2. order) :-0.2247210E+00 (-0.2129628E-02)
number of electron 674.0000013 magnetization 0.4934150
augmentation part 200.2654302 magnetization 0.6727955
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.136429 electrons x Angstroem
Tr[quadrupol] -14431.034725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000545 eV
added-field ion interaction -9.290319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29795E+00 rms(broyden)= 0.29794E+00
rms(prec ) = 0.34100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
10.5145 2.5887 2.5887 2.2905 1.6704 1.6704 1.1273 1.1273 0.9397 0.9397
0.6625 0.6625 0.7332 0.7332 0.7579 0.7579 0.6615 0.6615 0.6395 0.0218
0.3409 0.3409 0.5041 0.4733 0.4733 0.3770 0.3564 0.1406 0.1566 0.1739
0.1667 0.1896 0.3063 0.3017 0.3017 0.2742 0.2373 0.2373 0.2551 0.2451
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36140705
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403110.48590276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71295419
PAW double counting = 61754.22084277 -60133.16063811
entropy T*S EENTRO = 0.00234187
eigenvalues EBANDS = -2448.21346441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06968751 eV
energy without entropy = -415.07202938 energy(sigma->0) = -415.07046813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16512
total energy-change (2. order) :-0.2256063E+00 (-0.1583580E-02)
number of electron 674.0000013 magnetization 0.8615965
augmentation part 200.2465887 magnetization 1.0619197
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.191400 electrons x Angstroem
Tr[quadrupol] -14431.325613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001072 eV
added-field ion interaction -13.033650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25440E+00 rms(broyden)= 0.25440E+00
rms(prec ) = 0.29470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9459
10.7283 2.9217 2.9217 1.6376 1.6376 2.1370 1.2809 1.2809 0.9906 0.9906
0.6327 0.6327 0.8504 0.8504 0.8054 0.8054 0.7183 0.7183 0.6256 0.0222
0.3585 0.3585 0.5285 0.4882 0.4882 0.3778 0.3715 0.3715 0.1365 0.1578
0.1875 0.1739 0.1667 0.3105 0.3028 0.2883 0.2365 0.2365 0.2478 0.2478
0.2563 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.61754883
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403119.66861741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43056942
PAW double counting = 61717.97107718 -60096.84085363
entropy T*S EENTRO = 0.00234878
eigenvalues EBANDS = -2435.30013889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29529384 eV
energy without entropy = -415.29764261 energy(sigma->0) = -415.29607676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17564
total energy-change (2. order) :-0.4445606E+00 (-0.6047815E-02)
number of electron 674.0000013 magnetization 1.3845916
augmentation part 200.2004746 magnetization 1.4364944
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.302474 electrons x Angstroem
Tr[quadrupol] -14431.495390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002677 eV
added-field ion interaction -20.597358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13476E+00 rms(broyden)= 0.13474E+00
rms(prec ) = 0.13711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
10.7677 2.8214 2.8214 1.6018 1.6018 1.8142 1.8142 1.3482 1.3482 0.9890
0.9890 0.6166 0.6166 0.8680 0.7192 0.7192 0.7252 0.7252 0.6698 0.5481
0.5481 0.0207 0.3518 0.3518 0.4792 0.4792 0.3724 0.3724 0.1398 0.3380
0.1575 0.1667 0.1740 0.1874 0.3061 0.3061 0.2860 0.2355 0.2355 0.2459
0.2459 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.05223604
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403133.94126457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88741191
PAW double counting = 61660.94910318 -60039.68604751
entropy T*S EENTRO = 0.00072576
eigenvalues EBANDS = -2413.49479112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73985441 eV
energy without entropy = -415.74058017 energy(sigma->0) = -415.74009633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16750
total energy-change (2. order) :-0.4453413E+00 (-0.3609878E-02)
number of electron 674.0000013 magnetization 1.1781766
augmentation part 200.1834741 magnetization 1.1012812
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.333148 electrons x Angstroem
Tr[quadrupol] -14431.294021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003247 eV
added-field ion interaction -22.686110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92170E-01 rms(broyden)= 0.92162E-01
rms(prec ) = 0.10755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
10.7725 2.8241 2.8241 2.2689 2.2689 1.6057 1.6057 1.3042 1.3042 0.9501
0.9501 0.6168 0.6168 0.8988 0.7900 0.7900 0.7168 0.7168 0.7151 0.5604
0.5604 0.0220 0.3533 0.3533 0.4831 0.4831 0.4181 0.3720 0.3720 0.1389
0.1575 0.1667 0.1739 0.1873 0.3233 0.3097 0.3048 0.2833 0.2276 0.2491
0.2491 0.2476 0.2390 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.96291420
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403133.66209837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43089476
PAW double counting = 61632.36066234 -60011.01401456
entropy T*S EENTRO = 0.00026468
eigenvalues EBANDS = -2411.75659061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.18519568 eV
energy without entropy = -416.18546036 energy(sigma->0) = -416.18528391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14863
total energy-change (2. order) :-0.8895878E-02 (-0.6484263E-03)
number of electron 674.0000013 magnetization 0.9448543
augmentation part 200.1967274 magnetization 0.8930406
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.330627 electrons x Angstroem
Tr[quadrupol] -14431.455480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003198 eV
added-field ion interaction -12.649845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83277E-01 rms(broyden)= 0.83272E-01
rms(prec ) = 0.10581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
2.9569 2.9569 2.7326 2.7326 1.6530 1.6530 1.3634 1.3634 0.6866 0.6866
0.8171 0.8171 0.9837 0.7593 0.7593 0.7812 0.7812 0.3774 0.3774 0.6055
0.6055 0.0287 0.4948 0.4315 0.4315 0.4515 0.3897 0.1378 0.1586 0.1768
0.1667 0.3174 0.2253 0.2377 0.2377 0.2585 0.2585 0.2954 0.2872 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.99922803
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403124.48990095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39036225
PAW double counting = 61618.00926404 -59996.63265053
entropy T*S EENTRO = 0.00047710
eigenvalues EBANDS = -2430.96364339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19409156 eV
energy without entropy = -416.19456866 energy(sigma->0) = -416.19425059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15270
total energy-change (2. order) :-0.3681987E-03 (-0.6787833E-03)
number of electron 674.0000013 magnetization 0.5600398
augmentation part 200.1970685 magnetization 0.5105721
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.321710 electrons x Angstroem
Tr[quadrupol] -14430.942946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003028 eV
added-field ion interaction -16.148126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85363E-01 rms(broyden)= 0.85358E-01
rms(prec ) = 0.10512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8045
3.2572 3.2572 2.6146 2.6146 1.6603 1.6603 1.4147 1.4147 0.6802 0.6802
0.8976 0.8976 0.8743 0.8743 0.7565 0.7565 0.7527 0.7527 0.7409 0.3717
0.3717 0.0345 0.4984 0.4984 0.4337 0.4337 0.4051 0.1380 0.1587 0.1667
0.1766 0.3506 0.2192 0.3092 0.2973 0.2973 0.2378 0.2378 0.2571 0.2571
0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.50111666
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403116.73511990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33963406
PAW double counting = 61598.64217839 -59977.23092577
entropy T*S EENTRO = 0.00035281
eigenvalues EBANDS = -2435.20446790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19445976 eV
energy without entropy = -416.19481256 energy(sigma->0) = -416.19457736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15841
total energy-change (2. order) :-0.8458008E-01 (-0.1109565E-02)
number of electron 674.0000013 magnetization -0.2067908
augmentation part 200.1915748 magnetization -0.2310523
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.344252 electrons x Angstroem
Tr[quadrupol] -14430.820019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003467 eV
added-field ion interaction -19.333817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85385E-01 rms(broyden)= 0.85379E-01
rms(prec ) = 0.97090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8181
4.4601 2.5379 2.5379 2.6330 1.6506 1.6506 1.3903 1.3903 1.3287 0.6935
0.6935 0.8965 0.8965 1.0297 0.7576 0.7576 0.7820 0.7820 0.3749 0.3749
0.6493 0.0389 0.5320 0.5320 0.4151 0.4151 0.4407 0.4035 0.1379 0.1587
0.1769 0.1667 0.3306 0.2139 0.2381 0.2381 0.2517 0.2517 0.2998 0.2934
0.2837 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.31498729
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403116.54939148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20478209
PAW double counting = 61592.13340606 -59970.71371461
entropy T*S EENTRO = 0.00054337
eigenvalues EBANDS = -2432.16242445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27903984 eV
energy without entropy = -416.27958320 energy(sigma->0) = -416.27922096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16068
total energy-change (2. order) :-0.1024361E+00 (-0.1218991E-02)
number of electron 674.0000013 magnetization 0.1825022
augmentation part 200.1935139 magnetization 0.2847955
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.358193 electrons x Angstroem
Tr[quadrupol] -14430.922763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003753 eV
added-field ion interaction -19.048063 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90377E-01 rms(broyden)= 0.90370E-01
rms(prec ) = 0.91516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8188
4.6983 2.5986 2.5986 2.4944 1.6294 1.6294 1.7025 1.4122 1.4122 0.6738
0.6738 0.8717 0.8717 0.9133 0.8070 0.8070 0.7627 0.7627 0.3801 0.3801
0.6235 0.6235 0.0400 0.5025 0.4847 0.4289 0.4289 0.4080 0.1387 0.1587
0.1667 0.1766 0.3411 0.2003 0.3013 0.2376 0.2376 0.2533 0.2533 0.2922
0.2737 0.2737 0.2829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.60045425
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403115.52218364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05968859
PAW double counting = 61597.24976763 -59975.87099240
entropy T*S EENTRO = 0.00097239
eigenvalues EBANDS = -2433.39195464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38147592 eV
energy without entropy = -416.38244831 energy(sigma->0) = -416.38180005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14102
total energy-change (2. order) :-0.8781692E-01 (-0.4748766E-03)
number of electron 674.0000013 magnetization 0.6277100
augmentation part 200.1921825 magnetization 0.6399408
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.341688 electrons x Angstroem
Tr[quadrupol] -14430.626890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003416 eV
added-field ion interaction -18.170376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68150E-01 rms(broyden)= 0.68148E-01
rms(prec ) = 0.69061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8198
4.7600 2.5330 2.5330 2.2910 2.2910 1.6212 1.6212 1.4259 1.4259 0.9397
0.9397 0.6308 0.6308 0.8897 0.8066 0.8066 0.7785 0.7785 0.6748 0.6748
0.3793 0.3793 0.0383 0.5273 0.5273 0.4114 0.4114 0.4102 0.4102 0.1383
0.1586 0.1667 0.1759 0.1784 0.3276 0.3006 0.2923 0.2827 0.2827 0.2287
0.2412 0.2497 0.2497 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.47847891
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403109.47546952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98351601
PAW double counting = 61600.00488558 -59978.62195336
entropy T*S EENTRO = 0.00058189
eigenvalues EBANDS = -2440.33210425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46929285 eV
energy without entropy = -416.46987474 energy(sigma->0) = -416.46948681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14224
total energy-change (2. order) :-0.3373192E-01 (-0.7232278E-03)
number of electron 674.0000013 magnetization 0.4262001
augmentation part 200.1908025 magnetization 0.3438794
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.320917 electrons x Angstroem
Tr[quadrupol] -14430.361810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003013 eV
added-field ion interaction -16.108327 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47035E-01 rms(broyden)= 0.47029E-01
rms(prec ) = 0.48559E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
5.5305 3.6397 1.9486 1.9486 1.6638 1.6638 1.7083 0.6690 0.6690 0.9495
0.9495 0.9963 0.8092 0.8092 0.7705 0.7705 0.7242 0.7242 0.5672 0.5672
0.0271 0.4727 0.2909 0.2909 0.4132 0.3750 0.1383 0.1689 0.1644 0.1644
0.3407 0.3122 0.2929 0.2929 0.2191 0.2652 0.2652 0.2395 0.2395 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.54093144
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403103.07400091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97040511
PAW double counting = 61604.98781693 -59983.60058191
entropy T*S EENTRO = 0.00063961
eigenvalues EBANDS = -2448.82100694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50302476 eV
energy without entropy = -416.50366437 energy(sigma->0) = -416.50323797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13447
total energy-change (2. order) :-0.2910287E-01 (-0.3069581E-03)
number of electron 674.0000013 magnetization 0.4683795
augmentation part 200.2013637 magnetization 0.4289326
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.308921 electrons x Angstroem
Tr[quadrupol] -14430.319459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002792 eV
added-field ion interaction -13.662788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29215E-01 rms(broyden)= 0.29211E-01
rms(prec ) = 0.31592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8436
5.6693 3.9292 2.0183 2.0183 1.6253 1.6253 1.8329 0.6964 0.6964 0.8797
0.8797 0.9891 0.9891 0.9351 0.7341 0.7341 0.7752 0.7478 0.6090 0.6090
0.0271 0.2900 0.2900 0.4467 0.4467 0.3841 0.3841 0.1391 0.1664 0.1664
0.1638 0.3373 0.2046 0.3035 0.2925 0.2925 0.2646 0.2646 0.2389 0.2389
0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.98669077
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403098.33799247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94429552
PAW double counting = 61610.52157589 -59989.15076370
entropy T*S EENTRO = 0.00074016
eigenvalues EBANDS = -2455.98944570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53212763 eV
energy without entropy = -416.53286779 energy(sigma->0) = -416.53237435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13819
total energy-change (2. order) :-0.3804347E-01 (-0.4024929E-03)
number of electron 674.0000013 magnetization 0.3354775
augmentation part 200.2034486 magnetization 0.2805661
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.304045 electrons x Angstroem
Tr[quadrupol] -14430.207623
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002704 eV
added-field ion interaction -11.632813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31545E-01 rms(broyden)= 0.31544E-01
rms(prec ) = 0.34051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
6.5000 4.1749 2.0189 1.9409 1.9409 1.5985 1.5985 0.7063 0.7063 1.2004
1.2004 0.9603 0.9603 0.8103 0.8103 0.7669 0.7569 0.7569 0.5926 0.5926
0.5498 0.5498 0.0256 0.2885 0.2885 0.4221 0.3831 0.1390 0.1633 0.1665
0.1665 0.1853 0.3356 0.3085 0.2993 0.2993 0.2814 0.2645 0.2645 0.2384
0.2384 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.01675350
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403094.04601975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91099884
PAW double counting = 61615.68520636 -59994.31134002
entropy T*S EENTRO = 0.00087249
eigenvalues EBANDS = -2462.31941443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57017111 eV
energy without entropy = -416.57104360 energy(sigma->0) = -416.57046194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13107
total energy-change (2. order) :-0.5698375E-01 (-0.2172574E-03)
number of electron 674.0000013 magnetization 0.2066739
augmentation part 200.2053273 magnetization 0.1663067
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.306264 electrons x Angstroem
Tr[quadrupol] -14430.148651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002744 eV
added-field ion interaction -9.890151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30379E-01 rms(broyden)= 0.30378E-01
rms(prec ) = 0.35696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9057
7.6563 4.3947 2.2695 1.5948 1.5948 1.8796 1.8796 1.4885 1.2814 0.7031
0.7031 0.9441 0.9441 0.8372 0.8372 0.7980 0.7980 0.6705 0.6705 0.5858
0.5858 0.0246 0.2894 0.2894 0.4562 0.4562 0.1391 0.4031 0.1633 0.1659
0.1668 0.1747 0.3408 0.3408 0.3059 0.2964 0.2964 0.2381 0.2381 0.2630
0.2630 0.2492 0.2680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.75937601
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403090.76146996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85069568
PAW double counting = 61621.23697867 -59999.86246999
entropy T*S EENTRO = 0.00080323
eigenvalues EBANDS = -2467.34384040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62715486 eV
energy without entropy = -416.62795809 energy(sigma->0) = -416.62742260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12521
total energy-change (2. order) :-0.4901208E-01 (-0.1542948E-03)
number of electron 674.0000013 magnetization 0.1265777
augmentation part 200.2058378 magnetization 0.1045433
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.315792 electrons x Angstroem
Tr[quadrupol] -14430.185828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002917 eV
added-field ion interaction -8.313462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20705E-01 rms(broyden)= 0.20703E-01
rms(prec ) = 0.23888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9228
8.5262 4.2863 2.6059 1.5557 1.5557 1.8705 1.8705 1.5447 1.2177 0.6992
0.6992 0.9363 0.9363 0.8585 0.8585 0.8900 0.7098 0.7098 0.7655 0.6116
0.6116 0.0229 0.5066 0.5066 0.2866 0.2866 0.4303 0.3995 0.1396 0.1633
0.1661 0.1661 0.1736 0.3319 0.3153 0.2982 0.2982 0.2950 0.2640 0.2640
0.2315 0.2407 0.2407 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.33589116
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403089.72745401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79384422
PAW double counting = 61624.48758386 -60003.11313724
entropy T*S EENTRO = 0.00087180
eigenvalues EBANDS = -2469.94653864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67616694 eV
energy without entropy = -416.67703874 energy(sigma->0) = -416.67645754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11849
total energy-change (2. order) :-0.3718415E-01 (-0.9289942E-04)
number of electron 674.0000013 magnetization 0.1133943
augmentation part 200.2069957 magnetization 0.1010014
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.317004 electrons x Angstroem
Tr[quadrupol] -14430.193075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002940 eV
added-field ion interaction -7.399532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19670E-01 rms(broyden)= 0.19669E-01
rms(prec ) = 0.25886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
7.2802 3.6960 1.2562 1.2562 1.6686 1.6686 1.4924 1.4924 1.3671 1.2234
0.8812 0.8812 0.9083 0.6113 0.6113 0.7120 0.7120 0.5979 0.5979 0.0653
0.5208 0.1450 0.1450 0.3926 0.3369 0.3369 0.1642 0.1690 0.1717 0.3624
0.2094 0.3364 0.2378 0.2449 0.2623 0.2687 0.3007 0.2840 0.2840 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24979860
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403088.66305742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75804336
PAW double counting = 61627.12005256 -60005.75043681
entropy T*S EENTRO = 0.00083280
eigenvalues EBANDS = -2471.92135608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71335109 eV
energy without entropy = -416.71418390 energy(sigma->0) = -416.71362870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11348
total energy-change (2. order) :-0.1183273E-01 (-0.5078538E-04)
number of electron 674.0000013 magnetization 0.0929077
augmentation part 200.2030478 magnetization 0.0794821
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.331163 electrons x Angstroem
Tr[quadrupol] -14430.250583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003208 eV
added-field ion interaction -7.730034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10060E-01 rms(broyden)= 0.10058E-01
rms(prec ) = 0.10470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9116
9.1290 3.9498 1.2999 1.2999 1.9097 1.6472 1.4583 1.4583 1.3284 1.1737
1.0016 0.8608 0.8608 0.8913 0.6168 0.6168 0.6567 0.6567 0.5769 0.5769
0.4247 0.4247 0.1108 0.1412 0.1412 0.3261 0.3261 0.1638 0.1672 0.1697
0.1891 0.3376 0.3292 0.2989 0.2906 0.2906 0.2376 0.2720 0.2610 0.2571
0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.91902832
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403090.46951947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74124737
PAW double counting = 61624.03605750 -60002.66130690
entropy T*S EENTRO = 0.00078239
eigenvalues EBANDS = -2469.78424494
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72518383 eV
energy without entropy = -416.72596622 energy(sigma->0) = -416.72544463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11146
total energy-change (2. order) :-0.3430922E-01 (-0.5137853E-04)
number of electron 674.0000013 magnetization 0.0688993
augmentation part 200.2051196 magnetization 0.0536669
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.327470 electrons x Angstroem
Tr[quadrupol] -14429.384831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003137 eV
added-field ion interaction -22.299505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57347E-02 rms(broyden)= 0.57312E-02
rms(prec ) = 0.61886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
9.9246 4.0200 1.3060 1.3060 1.9900 1.6707 1.4725 1.4725 1.3133 1.1885
1.1885 0.8681 0.8681 0.8931 0.5978 0.5978 0.6765 0.6765 0.6172 0.6172
0.4934 0.1452 0.1452 0.1268 0.4063 0.3704 0.3310 0.3310 0.1638 0.1671
0.1703 0.1803 0.3377 0.3205 0.2997 0.2886 0.2886 0.2363 0.2721 0.2616
0.2570 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.34962903
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403088.03166738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71331452
PAW double counting = 61624.52196688 -60003.14974459
entropy T*S EENTRO = 0.00077413
eigenvalues EBANDS = -2457.65653753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75949305 eV
energy without entropy = -416.76026718 energy(sigma->0) = -416.75975109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9573
total energy-change (2. order) :-0.1030098E-01 (-0.1475887E-04)
number of electron 674.0000013 magnetization 0.0392499
augmentation part 200.2054058 magnetization 0.0263406
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.331664 electrons x Angstroem
Tr[quadrupol] -14428.995826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003218 eV
added-field ion interaction -29.512007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61663E-02 rms(broyden)= 0.61645E-02
rms(prec ) = 0.72570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9503
10.4608 4.0143 2.2952 1.3084 1.3084 1.5152 1.5152 1.5468 1.3989 1.3989
1.2941 0.8685 0.8685 0.8960 0.6879 0.6722 0.6722 0.5835 0.5835 0.6137
0.6137 0.4494 0.1434 0.1434 0.4039 0.1428 0.3169 0.3169 0.1638 0.1669
0.1736 0.1795 0.3520 0.3262 0.3262 0.2366 0.2427 0.2546 0.2595 0.2930
0.2930 0.2880 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.13704588
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403087.47911524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70731620
PAW double counting = 61624.28468491 -60002.91430914
entropy T*S EENTRO = 0.00073030
eigenvalues EBANDS = -2450.99891884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76979403 eV
energy without entropy = -416.77052433 energy(sigma->0) = -416.77003747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7760
total energy-change (2. order) :-0.2620084E-02 (-0.3931132E-05)
number of electron 674.0000013 magnetization 0.0181441
augmentation part 200.2054847 magnetization 0.0106854
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.329785 electrons x Angstroem
Tr[quadrupol] -14429.566558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003182 eV
added-field ion interaction -18.521307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41294E-02 rms(broyden)= 0.41289E-02
rms(prec ) = 0.48893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
10.8647 3.9956 2.4050 1.2965 1.2965 1.5137 1.5137 1.5551 1.4710 1.4710
1.2815 0.8848 0.8848 0.8970 0.7824 0.6793 0.6793 0.5836 0.5836 0.6292
0.6292 0.5283 0.1153 0.4135 0.1543 0.1543 0.2946 0.2946 0.1638 0.1670
0.1753 0.1787 0.3593 0.3593 0.3250 0.3185 0.3185 0.3013 0.2364 0.2446
0.2483 0.2592 0.2831 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.12778201
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403087.84359941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70661551
PAW double counting = 61624.57055108 -60003.20239629
entropy T*S EENTRO = 0.00079449
eigenvalues EBANDS = -2461.62493341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77241412 eV
energy without entropy = -416.77320861 energy(sigma->0) = -416.77267895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6754
total energy-change (2. order) :-0.9084428E-03 (-0.1838131E-05)
number of electron 674.0000013 magnetization 0.0127015
augmentation part 200.2049443 magnetization 0.0096413
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.335999 electrons x Angstroem
Tr[quadrupol] -14429.170550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003303 eV
added-field ion interaction -26.890266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37783E-02 rms(broyden)= 0.37777E-02
rms(prec ) = 0.46759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
11.0742 3.5575 1.9741 1.9741 1.5753 1.4234 1.0376 1.0376 1.2015 1.1092
1.1092 0.8374 0.8374 0.7021 0.7021 0.5698 0.5698 0.6079 0.6079 0.4998
0.4998 0.0862 0.3830 0.3830 0.1413 0.1596 0.1596 0.1648 0.1807 0.3546
0.3328 0.3310 0.2315 0.3111 0.2798 0.2798 0.2873 0.2461 0.2538 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.75870240
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403088.42876625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70554852
PAW double counting = 61624.39121256 -60003.02399518
entropy T*S EENTRO = 0.00074131
eigenvalues EBANDS = -2452.66953781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77332256 eV
energy without entropy = -416.77406387 energy(sigma->0) = -416.77356966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6592
total energy-change (2. order) :-0.3159636E-03 (-0.1311503E-05)
number of electron 674.0000013 magnetization 0.0081809
augmentation part 200.2045505 magnetization 0.0064280
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.339612 electrons x Angstroem
Tr[quadrupol] -14428.973097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003374 eV
added-field ion interaction -31.232489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40806E-02 rms(broyden)= 0.40803E-02
rms(prec ) = 0.54610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9616
11.1641 3.5902 1.9447 1.9447 1.9168 1.4251 1.0192 1.0192 1.1553 1.1553
1.1094 1.1094 0.7660 0.7660 0.5908 0.5908 0.6733 0.6733 0.6312 0.5422
0.5422 0.0840 0.3847 0.3847 0.1354 0.1623 0.1623 0.1644 0.1757 0.3643
0.3557 0.2037 0.3299 0.3121 0.3008 0.2428 0.2428 0.2896 0.2804 0.2611
0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.41640798
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403088.83181009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70518728
PAW double counting = 61624.56807686 -60003.20148358
entropy T*S EENTRO = 0.00072560
eigenvalues EBANDS = -2447.92351446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77363852 eV
energy without entropy = -416.77436412 energy(sigma->0) = -416.77388039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6318
total energy-change (2. order) :-0.3170505E-03 (-0.3468401E-06)
number of electron 674.0000013 magnetization 0.0016769
augmentation part 200.2045690 magnetization 0.0009394
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.341136 electrons x Angstroem
Tr[quadrupol] -14428.875352
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003405 eV
added-field ion interaction -33.408307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37142E-02 rms(broyden)= 0.37140E-02
rms(prec ) = 0.48322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9671
11.1790 3.5740 2.7101 1.7615 1.7615 1.4403 1.0623 1.0623 1.2648 1.2648
1.1313 1.1313 0.8035 0.8035 0.5846 0.5846 0.6853 0.6853 0.6258 0.5415
0.5415 0.4203 0.4203 0.0846 0.3718 0.1432 0.1432 0.1648 0.1648 0.1752
0.1997 0.3442 0.3301 0.3100 0.3100 0.2337 0.2424 0.2872 0.2830 0.2658
0.2658 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.24055985
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403089.03636106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70631055
PAW double counting = 61624.48583025 -60003.11934687
entropy T*S EENTRO = 0.00072897
eigenvalues EBANDS = -2445.54444914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77395557 eV
energy without entropy = -416.77468454 energy(sigma->0) = -416.77419856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6164
total energy-change (2. order) :-0.3820683E-04 (-0.1026799E-05)
number of electron 674.0000013 magnetization 0.0013582
augmentation part 200.2043641 magnetization 0.0021585
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.342692 electrons x Angstroem
Tr[quadrupol] -14428.838253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003436 eV
added-field ion interaction -34.583123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24981E-02 rms(broyden)= 0.24975E-02
rms(prec ) = 0.29248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9728
11.2235 3.5744 2.9883 1.7502 1.7502 1.5156 1.2969 1.2969 1.0662 1.0662
1.1372 1.1372 0.8456 0.8456 0.7650 0.6169 0.6169 0.6698 0.6698 0.6176
0.5285 0.5285 0.0477 0.3902 0.3902 0.3701 0.3549 0.1422 0.1715 0.1715
0.1649 0.1748 0.2041 0.2041 0.3282 0.3169 0.3043 0.2425 0.2891 0.2714
0.2570 0.2633 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.06571265
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403089.49200820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70673733
PAW double counting = 61624.78068218 -60003.41461895
entropy T*S EENTRO = 0.00073248
eigenvalues EBANDS = -2443.91400317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77399378 eV
energy without entropy = -416.77472626 energy(sigma->0) = -416.77423794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6438
total energy-change (2. order) :-0.2125167E-03 (-0.9426601E-06)
number of electron 674.0000013 magnetization -0.0003407
augmentation part 200.2044997 magnetization 0.0004326
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.339034 electrons x Angstroem
Tr[quadrupol] -14429.572793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003363 eV
added-field ion interaction -20.052344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46652E-02 rms(broyden)= 0.46648E-02
rms(prec ) = 0.64700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
11.2248 3.5763 3.0552 1.7503 1.7503 1.7295 1.0927 1.0927 1.3127 1.3127
1.0560 1.0560 1.0003 0.7097 0.7097 0.7923 0.7923 0.6620 0.6620 0.0023
0.6211 0.5467 0.5467 0.3932 0.3932 0.3990 0.1411 0.1649 0.1741 0.1741
0.1749 0.1979 0.1979 0.3572 0.3502 0.3201 0.3137 0.3036 0.2892 0.2423
0.2662 0.2662 0.2557 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.59656391
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403089.69979063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70769775
PAW double counting = 61624.68244138 -60003.31591589
entropy T*S EENTRO = 0.00077502
eigenvalues EBANDS = -2458.23874973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77420630 eV
energy without entropy = -416.77498132 energy(sigma->0) = -416.77446464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5743
total energy-change (2. order) :-0.1350090E-03 (-0.1978674E-06)
number of electron 674.0000013 magnetization -0.0112844
augmentation part 200.2043053 magnetization -0.0103616
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.339946 electrons x Angstroem
Tr[quadrupol] -14429.939070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003381 eV
added-field ion interaction -13.006405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33518E-02 rms(broyden)= 0.33516E-02
rms(prec ) = 0.45955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9549
10.8024 3.3149 2.1504 1.7411 1.7411 1.3884 1.2044 1.2044 1.1152 0.8563
0.8563 0.9202 0.8071 0.8071 0.0044 0.7760 0.7075 0.6477 0.6477 0.6076
0.5105 0.5105 0.4839 0.3928 0.1553 0.1649 0.1718 0.1750 0.1900 0.1987
0.3451 0.3306 0.3306 0.3064 0.2914 0.2843 0.2785 0.2590 0.2590 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.64248490
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403089.86426694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70760210
PAW double counting = 61624.39259630 -60003.02588696
entropy T*S EENTRO = 0.00076143
eigenvalues EBANDS = -2465.12040403
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77434131 eV
energy without entropy = -416.77510274 energy(sigma->0) = -416.77459512
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7033
total energy-change (2. order) : 0.2623069E-04 (-0.4426490E-05)
number of electron 674.0000013 magnetization -0.0084265
augmentation part 200.2032870 magnetization -0.0058295
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.344331 electrons x Angstroem
Tr[quadrupol] -14430.227162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003469 eV
added-field ion interaction -8.037416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17823E-02 rms(broyden)= 0.17801E-02
rms(prec ) = 0.19370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9537
10.8532 3.3576 1.9960 1.9960 1.8496 1.3252 1.2657 1.2657 0.8840 0.8840
1.0921 0.9262 0.8627 0.8627 0.7735 0.0051 0.7321 0.6344 0.6344 0.6072
0.5139 0.5139 0.4606 0.4606 0.3960 0.1528 0.1648 0.1713 0.1746 0.1896
0.1896 0.3465 0.3296 0.3191 0.3066 0.2910 0.2730 0.2730 0.2525 0.2584
0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61138638
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403090.63761241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70534051
PAW double counting = 61623.99278024 -60002.62522171
entropy T*S EENTRO = 0.00073542
eigenvalues EBANDS = -2469.31449540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77431508 eV
energy without entropy = -416.77505050 energy(sigma->0) = -416.77456022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5800
total energy-change (2. order) :-0.5430452E-04 (-0.3242373E-06)
number of electron 674.0000013 magnetization -0.0051691
augmentation part 200.2031528 magnetization -0.0032487
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.345647 electrons x Angstroem
Tr[quadrupol] -14430.389919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003495 eV
added-field ion interaction -4.974300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16488E-02 rms(broyden)= 0.16483E-02
rms(prec ) = 0.19392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
10.8594 3.3531 2.0424 2.0424 1.8735 1.3999 1.3999 0.9478 0.9478 1.1552
1.1552 0.9860 0.8826 0.8826 0.0056 0.7858 0.7310 0.7310 0.6423 0.5213
0.5213 0.5912 0.5514 0.4881 0.3890 0.1538 0.1649 0.1719 0.1746 0.1879
0.1907 0.3465 0.3308 0.3220 0.2375 0.3059 0.2911 0.2739 0.2739 0.2489
0.2585 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.67447615
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403090.80667679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70580880
PAW double counting = 61623.69189137 -60002.32388136
entropy T*S EENTRO = 0.00072861
eigenvalues EBANDS = -2472.20948806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77436938 eV
energy without entropy = -416.77509799 energy(sigma->0) = -416.77461225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5631
total energy-change (2. order) :-0.5474517E-04 (-0.3111103E-06)
number of electron 674.0000013 magnetization -0.0043245
augmentation part 200.2030247 magnetization -0.0032853
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.346869 electrons x Angstroem
Tr[quadrupol] -14430.445465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003520 eV
added-field ion interaction -3.956964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22853E-02 rms(broyden)= 0.22850E-02
rms(prec ) = 0.32429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
10.8610 3.4949 2.1412 2.1412 1.8716 1.4582 1.4582 1.2646 1.2646 0.9293
0.9293 1.0013 1.0013 0.9712 0.0061 0.8020 0.7455 0.7455 0.6307 0.5252
0.5252 0.5714 0.5714 0.4917 0.3823 0.3823 0.1505 0.1651 0.1709 0.1756
0.1854 0.1854 0.3486 0.2505 0.2505 0.3367 0.3250 0.2480 0.3019 0.2910
0.2747 0.2747 0.2580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.69178730
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403090.93077919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70633443
PAW double counting = 61623.61152595 -60002.24355703
entropy T*S EENTRO = 0.00071886
eigenvalues EBANDS = -2473.10322634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77442413 eV
energy without entropy = -416.77514298 energy(sigma->0) = -416.77466375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4418
total energy-change (2. order) :-0.2736378E-04 (-0.2162117E-06)
number of electron 674.0000013 magnetization -0.0046521
augmentation part 200.2029252 magnetization -0.0039703
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.347796 electrons x Angstroem
Tr[quadrupol] -14430.557745
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003539 eV
added-field ion interaction -1.892164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21567E-02 rms(broyden)= 0.21564E-02
rms(prec ) = 0.31463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9651
10.8622 3.6315 2.1269 2.1269 1.9184 1.5308 1.5308 1.3861 1.2786 0.9184
0.9184 1.0231 1.0231 0.9722 0.8123 0.8123 0.7732 0.7051 0.0056 0.6095
0.5146 0.5146 0.5040 0.5040 0.5036 0.4001 0.1613 0.1641 0.1726 0.1726
0.1791 0.1925 0.3485 0.3430 0.3279 0.2913 0.2913 0.2450 0.2914 0.2914
0.2928 0.2585 0.2678 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75656815
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403091.11450631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70703192
PAW double counting = 61623.45211066 -60002.08408368
entropy T*S EENTRO = 0.00071824
eigenvalues EBANDS = -2474.98506237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77445149 eV
energy without entropy = -416.77516973 energy(sigma->0) = -416.77469090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4386
total energy-change (2. order) :-0.2192730E-04 (-0.1649990E-06)
number of electron 674.0000013 magnetization -0.0037671
augmentation part 200.2028721 magnetization -0.0030795
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.348710 electrons x Angstroem
Tr[quadrupol] -14430.671987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003557 eV
added-field ion interaction 0.183697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18647E-02 rms(broyden)= 0.18643E-02
rms(prec ) = 0.27396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
10.5124 2.3136 2.3136 1.7858 1.6172 1.5539 1.3844 1.2551 1.2551 1.1537
1.0347 1.0347 0.8894 0.0084 0.7732 0.7732 0.7396 0.6480 0.6480 0.6281
0.5223 0.4596 0.4596 0.4753 0.3653 0.1652 0.1695 0.1756 0.1797 0.1856
0.2067 0.3436 0.3220 0.3153 0.3048 0.2569 0.2593 0.2911 0.2712 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83241025
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403091.33023433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70759870
PAW double counting = 61623.33293726 -60001.96523700
entropy T*S EENTRO = 0.00072164
eigenvalues EBANDS = -2476.84544182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77447342 eV
energy without entropy = -416.77519505 energy(sigma->0) = -416.77471396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4663
total energy-change (2. order) :-0.2371849E-04 (-0.1984907E-06)
number of electron 674.0000013 magnetization -0.0030012
augmentation part 200.2027945 magnetization -0.0025056
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.350229 electrons x Angstroem
Tr[quadrupol] -14430.098804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003588 eV
added-field ion interaction -11.309930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19190E-02 rms(broyden)= 0.19187E-02
rms(prec ) = 0.28228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
10.5206 2.5095 2.5095 1.7861 1.5376 1.5376 1.5059 1.1639 1.1639 1.2746
1.2171 1.2171 0.0084 0.8515 0.8515 0.6757 0.6757 0.7330 0.7330 0.6669
0.6114 0.5000 0.4628 0.4628 0.1642 0.1694 0.1746 0.1803 0.1854 0.2067
0.3702 0.3581 0.3435 0.3219 0.3025 0.3025 0.2560 0.2592 0.2792 0.2716
0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.33875207
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403091.55849503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70824746
PAW double counting = 61623.25223669 -60001.88489211
entropy T*S EENTRO = 0.00072217
eigenvalues EBANDS = -2465.12384028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77449714 eV
energy without entropy = -416.77521931 energy(sigma->0) = -416.77473786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3562
total energy-change (2. order) : 0.1644307E-04 (-0.6480746E-07)
number of electron 674.0000013 magnetization -0.0022936
augmentation part 200.2027955 magnetization -0.0019034
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.350369 electrons x Angstroem
Tr[quadrupol] -14429.889938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003591 eV
added-field ion interaction -15.495908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10598E-02 rms(broyden)= 0.10592E-02
rms(prec ) = 0.15681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9713
10.5629 2.8100 2.3848 1.7879 1.6730 1.6730 1.5610 1.2042 1.2042 1.3089
1.2353 1.2353 0.8463 0.8463 0.0077 0.8179 0.6776 0.6776 0.7519 0.6780
0.6189 0.5120 0.4668 0.4668 0.4072 0.1644 0.1694 0.1739 0.1818 0.1856
0.2064 0.3666 0.3458 0.3321 0.3219 0.2967 0.2967 0.2539 0.2589 0.2824
0.2697 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.15277172
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403091.62131248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70821049
PAW double counting = 61623.26087128 -60001.89376538
entropy T*S EENTRO = 0.00072779
eigenvalues EBANDS = -2460.87475602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77448069 eV
energy without entropy = -416.77520849 energy(sigma->0) = -416.77472329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4053
total energy-change (2. order) : 0.7437913E-05 (-0.7151586E-07)
number of electron 674.0000013 magnetization -0.0022936
augmentation part 200.2027955 magnetization -0.0019034
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.350259 electrons x Angstroem
Tr[quadrupol] -14429.786759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003589 eV
added-field ion interaction -17.581127 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.06755478
Ewald energy TEWEN = 353119.54213858
-Hartree energ DENC = -403091.66525424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70825505
PAW double counting = 61623.26693787 -60001.89999421
entropy T*S EENTRO = 0.00073337
eigenvalues EBANDS = -2458.74547777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77447325 eV
energy without entropy = -416.77520662 energy(sigma->0) = -416.77471771
--------------------------------------------------------------------------------------------------------
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 -73.7087 2 -73.7027 3 -73.7128 4 -73.6984 5 -73.7079
6 -73.6935 7 -73.7065 8 -73.7001 9 -73.7058 10 -73.7038
11 -73.7084 12 -73.7075 13 -73.7011 14 -73.7002 15 -73.7056
16 -73.6990 17 -74.2321 18 -74.2260 19 -74.2294 20 -74.2231
21 -74.2202 22 -74.2272 23 -74.2179 24 -74.2277 25 -74.2286
26 -74.2268 27 -74.2216 28 -74.2271 29 -74.2289 30 -74.2358
31 -74.2169 32 -74.2396 33 -74.2714 34 -74.2253 35 -74.2629
36 -74.2409 37 -74.2215 38 -74.2328 39 -74.2258 40 -74.2384
41 -74.2244 42 -74.2318 43 -74.2257 44 -74.2200 45 -74.2116
46 -74.2311 47 -74.2518 48 -74.2210 49 -73.8875 50 -73.6917
51 -73.7773 52 -73.6938 53 -73.7393 54 -73.7256 55 -73.7263
56 -73.7395 57 -73.7075 58 -73.7198 59 -73.7320 60 -73.7106
61 -73.7492 62 -73.6680 63 -73.7401 64 -73.7434 65 -41.3693
66 -41.9441 67 -39.5244 68 -39.7968 69 -77.6818 70 -76.3908
71 -76.9608 72 -77.0228 73 -95.2497
E-fermi : -0.0609 XC(G=0): -5.1361 alpha+bet : -5.4099
Fermi energy: -0.0609446370
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6586 1.00000
2 -22.5510 1.00000
3 -21.2935 1.00000
4 -20.6373 1.00000
5 -11.0734 1.00000
6 -10.5148 1.00000
7 -9.6648 1.00000
8 -8.6428 1.00000
9 -8.3069 1.00000
10 -7.8466 1.00000
11 -7.8305 1.00000
12 -7.8261 1.00000
13 -7.8191 1.00000
14 -7.8170 1.00000
15 -7.8164 1.00000
16 -7.5850 1.00000
17 -7.1927 1.00000
18 -7.1354 1.00000
19 -7.0831 1.00000
20 -6.9584 1.00000
21 -6.9000 1.00000
22 -6.8964 1.00000
23 -6.8912 1.00000
24 -6.7757 1.00000
25 -6.7523 1.00000
26 -6.7501 1.00000
27 -6.7484 1.00000
28 -6.7410 1.00000
29 -6.7367 1.00000
30 -6.7294 1.00000
31 -6.7286 1.00000
32 -6.7232 1.00000
33 -6.6087 1.00000
34 -6.2894 1.00000
35 -6.2875 1.00000
36 -6.2840 1.00000
37 -6.0040 1.00000
38 -5.9982 1.00000
39 -5.9900 1.00000
40 -5.9880 1.00000
41 -5.9859 1.00000
42 -5.9853 1.00000
43 -5.9804 1.00000
44 -5.9776 1.00000
45 -5.9776 1.00000
46 -5.9759 1.00000
47 -5.9751 1.00000
48 -5.9733 1.00000
49 -5.9709 1.00000
50 -5.9700 1.00000
51 -5.9684 1.00000
52 -5.8846 1.00000
53 -5.8807 1.00000
54 -5.8755 1.00000
55 -5.8302 1.00000
56 -5.8233 1.00000
57 -5.8192 1.00000
58 -5.8184 1.00000
59 -5.8135 1.00000
60 -5.8123 1.00000
61 -5.6565 1.00000
62 -5.6478 1.00000
63 -5.6263 1.00000
64 -5.6220 1.00000
65 -5.6197 1.00000
66 -5.6178 1.00000
67 -5.5036 1.00000
68 -5.5015 1.00000
69 -5.4986 1.00000
70 -5.4966 1.00000
71 -5.4946 1.00000
72 -5.4915 1.00000
73 -5.2630 1.00000
74 -5.1725 1.00000
75 -5.1515 1.00000
76 -5.1495 1.00000
77 -5.1476 1.00000
78 -5.1450 1.00000
79 -5.1331 1.00000
80 -5.0855 1.00000
81 -5.0566 1.00000
82 -5.0497 1.00000
83 -5.0195 1.00000
84 -4.9896 1.00000
85 -4.9877 1.00000
86 -4.9812 1.00000
87 -4.9781 1.00000
88 -4.9546 1.00000
89 -4.9495 1.00000
90 -4.9458 1.00000
91 -4.9450 1.00000
92 -4.9429 1.00000
93 -4.9426 1.00000
94 -4.9269 1.00000
95 -4.7724 1.00000
96 -4.5547 1.00000
97 -4.5376 1.00000
98 -4.5359 1.00000
99 -4.5320 1.00000
100 -4.5282 1.00000
101 -4.5140 1.00000
102 -4.4899 1.00000
103 -4.4850 1.00000
104 -4.4828 1.00000
105 -4.4808 1.00000
106 -4.4769 1.00000
107 -4.4736 1.00000
108 -4.4727 1.00000
109 -4.4683 1.00000
110 -4.4674 1.00000
111 -4.4648 1.00000
112 -4.4599 1.00000
113 -4.4115 1.00000
114 -4.3442 1.00000
115 -4.3431 1.00000
116 -4.3390 1.00000
117 -4.3362 1.00000
118 -4.3307 1.00000
119 -4.3266 1.00000
120 -4.2705 1.00000
121 -4.0987 1.00000
122 -4.0641 1.00000
123 -4.0541 1.00000
124 -4.0467 1.00000
125 -4.0452 1.00000
126 -4.0416 1.00000
127 -4.0404 1.00000
128 -4.0374 1.00000
129 -4.0121 1.00000
130 -3.9674 1.00000
131 -3.9659 1.00000
132 -3.9577 1.00000
133 -3.9202 1.00000
134 -3.9011 1.00000
135 -3.8954 1.00000
136 -3.8921 1.00000
137 -3.8885 1.00000
138 -3.8858 1.00000
139 -3.8831 1.00000
140 -3.7768 1.00000
141 -3.7535 1.00000
142 -3.7466 1.00000
143 -3.7449 1.00000
144 -3.7405 1.00000
145 -3.7391 1.00000
146 -3.7290 1.00000
147 -3.7270 1.00000
148 -3.7246 1.00000
149 -3.7226 1.00000
150 -3.6169 1.00000
151 -3.6153 1.00000
152 -3.6009 1.00000
153 -3.5182 1.00000
154 -3.5128 1.00000
155 -3.5115 1.00000
156 -3.5067 1.00000
157 -3.5020 1.00000
158 -3.4942 1.00000
159 -3.4248 1.00000
160 -3.4190 1.00000
161 -3.4162 1.00000
162 -3.2648 1.00000
163 -3.2624 1.00000
164 -3.2613 1.00000
165 -3.2572 1.00000
166 -3.2553 1.00000
167 -3.2455 1.00000
168 -3.1689 1.00000
169 -3.1656 1.00000
170 -3.1615 1.00000
171 -3.1587 1.00000
172 -3.1469 1.00000
173 -3.1438 1.00000
174 -3.1303 1.00000
175 -3.1251 1.00000
176 -3.0967 1.00000
177 -3.0915 1.00000
178 -3.0767 1.00000
179 -3.0688 1.00000
180 -3.0640 1.00000
181 -3.0628 1.00000
182 -3.0600 1.00000
183 -3.0593 1.00000
184 -3.0569 1.00000
185 -3.0551 1.00000
186 -3.0539 1.00000
187 -3.0503 1.00000
188 -3.0482 1.00000
189 -3.0475 1.00000
190 -3.0440 1.00000
191 -3.0431 1.00000
192 -3.0404 1.00000
193 -3.0392 1.00000
194 -3.0322 1.00000
195 -2.9999 1.00000
196 -2.9402 1.00000
197 -2.9317 1.00000
198 -2.9248 1.00000
199 -2.9230 1.00000
200 -2.9181 1.00000
201 -2.9135 1.00000
202 -2.8994 1.00000
203 -2.8770 1.00000
204 -2.8726 1.00000
205 -2.8584 1.00000
206 -2.8480 1.00000
207 -2.8463 1.00000
208 -2.8033 1.00000
209 -2.7794 1.00000
210 -2.7685 1.00000
211 -2.7662 1.00000
212 -2.7537 1.00000
213 -2.7429 1.00000
214 -2.7362 1.00000
215 -2.7335 1.00000
216 -2.7242 1.00000
217 -2.6122 1.00000
218 -2.4624 1.00000
219 -2.3601 1.00000
220 -2.3574 1.00000
221 -2.3556 1.00000
222 -2.3506 1.00000
223 -2.3457 1.00000
224 -2.3419 1.00000
225 -2.2935 1.00000
226 -2.2884 1.00000
227 -2.2872 1.00000
228 -2.2858 1.00000
229 -2.2808 1.00000
230 -2.2766 1.00000
231 -2.2331 1.00000
232 -2.2277 1.00000
233 -2.2251 1.00000
234 -2.1709 1.00000
235 -2.1529 1.00000
236 -2.1465 1.00000
237 -2.0883 1.00000
238 -2.0874 1.00000
239 -2.0817 1.00000
240 -2.0743 1.00000
241 -2.0725 1.00000
242 -2.0656 1.00000
243 -2.0009 1.00000
244 -1.9957 1.00000
245 -1.9946 1.00000
246 -1.9896 1.00000
247 -1.9401 1.00000
248 -1.8757 1.00000
249 -1.7175 1.00000
250 -1.7055 1.00000
251 -1.7009 1.00000
252 -1.6887 1.00000
253 -1.6861 1.00000
254 -1.6829 1.00000
255 -1.6490 1.00000
256 -1.6356 1.00000
257 -1.6272 1.00000
258 -1.6140 1.00000
259 -1.6112 1.00000
260 -1.6073 1.00000
261 -1.6059 1.00000
262 -1.5970 1.00000
263 -1.5778 1.00000
264 -1.5759 1.00000
265 -1.5743 1.00000
266 -1.5710 1.00000
267 -1.5692 1.00000
268 -1.5547 1.00000
269 -1.4092 1.00000
270 -1.4059 1.00000
271 -1.4012 1.00000
272 -1.3912 1.00000
273 -1.3890 1.00000
274 -1.3841 1.00000
275 -1.3516 1.00000
276 -1.3410 1.00000
277 -1.3379 1.00000
278 -1.3317 1.00000
279 -1.3184 1.00000
280 -1.2954 1.00000
281 -1.2845 1.00000
282 -1.2798 1.00000
283 -1.2776 1.00000
284 -1.2732 1.00000
285 -1.2520 1.00000
286 -1.2456 1.00000
287 -1.1848 1.00000
288 -1.1363 1.00000
289 -1.1256 1.00000
290 -1.1209 1.00000
291 -1.1153 1.00000
292 -1.1135 1.00000
293 -1.1105 1.00000
294 -1.0959 1.00000
295 -1.0111 1.00000
296 -1.0050 1.00000
297 -1.0037 1.00000
298 -0.8315 1.00000
299 -0.8265 1.00000
300 -0.7740 1.00000
301 -0.6125 1.00000
302 -0.6042 1.00000
303 -0.5996 1.00000
304 -0.5933 1.00000
305 -0.5924 1.00000
306 -0.5909 1.00000
307 -0.5350 1.00000
308 -0.5324 1.00000
309 -0.4717 1.00000
310 -0.4104 1.00000
311 -0.3976 1.00000
312 -0.3960 1.00000
313 -0.3921 1.00000
314 -0.3554 1.00000
315 -0.3459 1.00000
316 -0.2805 1.00000
317 -0.2626 1.00000
318 -0.2365 1.00000
319 -0.1937 1.00056
320 -0.1917 1.00068
321 -0.1897 1.00082
322 -0.0866 0.87712
323 -0.0780 0.77101
324 -0.0290 0.06295
325 -0.0266 0.04508
326 -0.0260 0.04023
327 -0.0249 0.03284
328 -0.0215 0.01261
329 -0.0191 0.00129
330 -0.0167 -0.00863
331 -0.0155 -0.01301
332 -0.0100 -0.02694
333 -0.0083 -0.02980
334 -0.0034 -0.03451
335 0.0050 -0.03428
336 0.0379 -0.00863
337 0.0392 -0.00792
338 0.0419 -0.00663
339 0.1745 -0.00000
340 0.1946 -0.00000
341 0.2038 -0.00000
342 0.2086 -0.00000
343 0.2186 -0.00000
344 0.2205 -0.00000
345 0.2209 -0.00000
346 0.2326 -0.00000
347 0.2368 -0.00000
348 0.2373 -0.00000
349 0.2420 -0.00000
350 0.2428 -0.00000
351 0.2458 -0.00000
352 0.2832 -0.00000
353 0.3396 -0.00000
354 0.4070 -0.00000
355 0.5123 -0.00000
356 0.5165 -0.00000
357 0.5240 -0.00000
358 0.5550 -0.00000
359 0.5555 -0.00000
360 0.5566 -0.00000
361 0.6287 -0.00000
362 0.8798 -0.00000
363 0.8850 -0.00000
364 0.9286 -0.00000
365 2.0029 0.00000
366 2.0053 0.00000
367 2.0066 0.00000
368 2.0080 0.00000
369 2.0088 0.00000
370 2.0102 0.00000
371 2.2595 0.00000
372 2.2862 0.00000
373 2.2956 0.00000
374 2.3164 0.00000
375 2.3243 0.00000
376 2.3425 0.00000
377 2.3454 0.00000
378 2.3545 0.00000
379 2.4640 0.00000
380 2.5287 0.00000
381 2.5381 0.00000
382 2.5426 0.00000
383 2.5462 0.00000
384 2.5692 0.00000
385 2.6020 0.00000
386 2.6723 0.00000
387 2.6836 0.00000
388 2.6901 0.00000
389 3.0136 0.00000
390 3.0202 0.00000
391 3.0328 0.00000
392 3.6202 0.00000
393 3.6346 0.00000
394 3.6458 0.00000
395 3.6599 0.00000
396 3.7011 0.00000
397 3.7347 0.00000
398 4.3188 0.00000
399 4.4348 0.00000
400 4.4996 0.00000
401 4.5885 0.00000
402 4.6243 0.00000
403 4.6364 0.00000
404 4.7532 0.00000
405 4.8160 0.00000
406 5.2138 0.00000
407 5.3047 0.00000
408 5.4181 0.00000
409 5.4811 0.00000
410 5.4863 0.00000
411 5.5087 0.00000
412 5.5242 0.00000
413 5.5798 0.00000
414 5.6050 0.00000
415 5.8176 0.00000
416 5.8585 0.00000
417 5.9306 0.00000
418 5.9798 0.00000
419 6.0009 0.00000
420 6.0355 0.00000
421 6.0838 0.00000
422 6.0884 0.00000
423 6.1434 0.00000
424 6.2704 0.00000
425 6.3711 0.00000
426 6.4318 0.00000
427 6.4903 0.00000
428 6.5335 0.00000
429 6.5669 0.00000
430 6.6132 0.00000
431 6.6445 0.00000
432 6.7088 0.00000
433 6.8166 0.00000
434 6.8311 0.00000
435 6.8565 0.00000
436 6.9024 0.00000
437 6.9493 0.00000
438 7.1198 0.00000
439 7.1920 0.00000
440 7.2551 0.00000
441 7.2814 0.00000
442 7.3042 0.00000
443 7.3127 0.00000
444 7.3336 0.00000
445 7.3825 0.00000
446 7.4436 0.00000
447 7.5191 0.00000
448 13.1081 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6585 1.00000
2 -22.5509 1.00000
3 -21.2935 1.00000
4 -20.6372 1.00000
5 -11.0733 1.00000
6 -10.5147 1.00000
7 -9.4211 1.00000
8 -8.7427 1.00000
9 -8.6414 1.00000
10 -8.1356 1.00000
11 -8.1272 1.00000
12 -8.0676 1.00000
13 -7.6036 1.00000
14 -7.4116 1.00000
15 -7.2404 1.00000
16 -7.2388 1.00000
17 -7.1116 1.00000
18 -7.0816 1.00000
19 -6.9637 1.00000
20 -6.9500 1.00000
21 -6.9057 1.00000
22 -6.9031 1.00000
23 -6.8985 1.00000
24 -6.8893 1.00000
25 -6.7388 1.00000
26 -6.7249 1.00000
27 -6.6729 1.00000
28 -6.6384 1.00000
29 -6.5654 1.00000
30 -6.5633 1.00000
31 -6.5249 1.00000
32 -6.5001 1.00000
33 -6.4937 1.00000
34 -6.3957 1.00000
35 -6.3871 1.00000
36 -6.3661 1.00000
37 -6.2863 1.00000
38 -6.2796 1.00000
39 -6.2712 1.00000
40 -6.1743 1.00000
41 -6.1642 1.00000
42 -6.1626 1.00000
43 -6.1387 1.00000
44 -6.1353 1.00000
45 -6.0282 1.00000
46 -6.0251 1.00000
47 -6.0133 1.00000
48 -5.9748 1.00000
49 -5.9314 1.00000
50 -5.9202 1.00000
51 -5.8539 1.00000
52 -5.8527 1.00000
53 -5.8305 1.00000
54 -5.8228 1.00000
55 -5.8028 1.00000
56 -5.8015 1.00000
57 -5.7868 1.00000
58 -5.7763 1.00000
59 -5.7642 1.00000
60 -5.7610 1.00000
61 -5.7578 1.00000
62 -5.7515 1.00000
63 -5.7473 1.00000
64 -5.7443 1.00000
65 -5.6671 1.00000
66 -5.6611 1.00000
67 -5.5957 1.00000
68 -5.5896 1.00000
69 -5.5345 1.00000
70 -5.5117 1.00000
71 -5.4970 1.00000
72 -5.4312 1.00000
73 -5.4183 1.00000
74 -5.4034 1.00000
75 -5.4019 1.00000
76 -5.3382 1.00000
77 -5.3330 1.00000
78 -5.2457 1.00000
79 -5.2128 1.00000
80 -5.1866 1.00000
81 -5.1075 1.00000
82 -5.0910 1.00000
83 -5.0520 1.00000
84 -5.0304 1.00000
85 -5.0116 1.00000
86 -4.9850 1.00000
87 -4.9689 1.00000
88 -4.9034 1.00000
89 -4.8821 1.00000
90 -4.8711 1.00000
91 -4.8552 1.00000
92 -4.8422 1.00000
93 -4.8122 1.00000
94 -4.8044 1.00000
95 -4.7910 1.00000
96 -4.7570 1.00000
97 -4.7265 1.00000
98 -4.6902 1.00000
99 -4.6733 1.00000
100 -4.6335 1.00000
101 -4.6097 1.00000
102 -4.5889 1.00000
103 -4.5784 1.00000
104 -4.5578 1.00000
105 -4.5485 1.00000
106 -4.5301 1.00000
107 -4.5051 1.00000
108 -4.5001 1.00000
109 -4.4383 1.00000
110 -4.4257 1.00000
111 -4.4021 1.00000
112 -4.3942 1.00000
113 -4.3647 1.00000
114 -4.3540 1.00000
115 -4.3127 1.00000
116 -4.3089 1.00000
117 -4.2838 1.00000
118 -4.2638 1.00000
119 -4.1798 1.00000
120 -4.1746 1.00000
121 -4.1604 1.00000
122 -4.1320 1.00000
123 -4.1277 1.00000
124 -4.0660 1.00000
125 -4.0557 1.00000
126 -3.9899 1.00000
127 -3.9778 1.00000
128 -3.9711 1.00000
129 -3.9673 1.00000
130 -3.9529 1.00000
131 -3.9283 1.00000
132 -3.8809 1.00000
133 -3.8689 1.00000
134 -3.8631 1.00000
135 -3.8577 1.00000
136 -3.8517 1.00000
137 -3.8149 1.00000
138 -3.8002 1.00000
139 -3.7897 1.00000
140 -3.7759 1.00000
141 -3.7632 1.00000
142 -3.7492 1.00000
143 -3.7358 1.00000
144 -3.7297 1.00000
145 -3.7083 1.00000
146 -3.6920 1.00000
147 -3.6737 1.00000
148 -3.5979 1.00000
149 -3.5808 1.00000
150 -3.5707 1.00000
151 -3.5576 1.00000
152 -3.5540 1.00000
153 -3.5451 1.00000
154 -3.5355 1.00000
155 -3.5225 1.00000
156 -3.4869 1.00000
157 -3.4754 1.00000
158 -3.4620 1.00000
159 -3.4357 1.00000
160 -3.4311 1.00000
161 -3.4051 1.00000
162 -3.3937 1.00000
163 -3.3609 1.00000
164 -3.3566 1.00000
165 -3.3520 1.00000
166 -3.3432 1.00000
167 -3.3350 1.00000
168 -3.3290 1.00000
169 -3.2997 1.00000
170 -3.2913 1.00000
171 -3.2821 1.00000
172 -3.2357 1.00000
173 -3.2314 1.00000
174 -3.2272 1.00000
175 -3.2141 1.00000
176 -3.1977 1.00000
177 -3.1833 1.00000
178 -3.1762 1.00000
179 -3.1660 1.00000
180 -3.1573 1.00000
181 -3.1482 1.00000
182 -3.1267 1.00000
183 -3.1015 1.00000
184 -3.0693 1.00000
185 -3.0629 1.00000
186 -3.0538 1.00000
187 -3.0338 1.00000
188 -3.0316 1.00000
189 -3.0163 1.00000
190 -3.0105 1.00000
191 -3.0036 1.00000
192 -2.9940 1.00000
193 -2.9902 1.00000
194 -2.9860 1.00000
195 -2.9674 1.00000
196 -2.9634 1.00000
197 -2.9576 1.00000
198 -2.9534 1.00000
199 -2.8864 1.00000
200 -2.8783 1.00000
201 -2.8543 1.00000
202 -2.8028 1.00000
203 -2.7858 1.00000
204 -2.7423 1.00000
205 -2.7137 1.00000
206 -2.7004 1.00000
207 -2.6891 1.00000
208 -2.6780 1.00000
209 -2.6629 1.00000
210 -2.6025 1.00000
211 -2.5784 1.00000
212 -2.5719 1.00000
213 -2.5682 1.00000
214 -2.5611 1.00000
215 -2.5412 1.00000
216 -2.4171 1.00000
217 -2.4084 1.00000
218 -2.4015 1.00000
219 -2.3934 1.00000
220 -2.3628 1.00000
221 -2.3413 1.00000
222 -2.2468 1.00000
223 -2.2380 1.00000
224 -2.2329 1.00000
225 -2.2304 1.00000
226 -2.2222 1.00000
227 -2.2202 1.00000
228 -2.2175 1.00000
229 -2.2123 1.00000
230 -2.1976 1.00000
231 -2.1936 1.00000
232 -2.1723 1.00000
233 -2.1569 1.00000
234 -2.1347 1.00000
235 -2.1233 1.00000
236 -2.1118 1.00000
237 -2.1056 1.00000
238 -2.0302 1.00000
239 -2.0266 1.00000
240 -2.0149 1.00000
241 -2.0068 1.00000
242 -1.9726 1.00000
243 -1.9608 1.00000
244 -1.9280 1.00000
245 -1.8922 1.00000
246 -1.8473 1.00000
247 -1.8226 1.00000
248 -1.7976 1.00000
249 -1.7831 1.00000
250 -1.7739 1.00000
251 -1.7521 1.00000
252 -1.7377 1.00000
253 -1.6711 1.00000
254 -1.6467 1.00000
255 -1.6389 1.00000
256 -1.6149 1.00000
257 -1.5692 1.00000
258 -1.5622 1.00000
259 -1.4798 1.00000
260 -1.4602 1.00000
261 -1.4558 1.00000
262 -1.4394 1.00000
263 -1.4262 1.00000
264 -1.4215 1.00000
265 -1.4125 1.00000
266 -1.3695 1.00000
267 -1.3620 1.00000
268 -1.2882 1.00000
269 -1.2759 1.00000
270 -1.2544 1.00000
271 -1.2499 1.00000
272 -1.2410 1.00000
273 -1.2296 1.00000
274 -1.2009 1.00000
275 -1.1802 1.00000
276 -1.1729 1.00000
277 -1.1676 1.00000
278 -1.1598 1.00000
279 -1.1545 1.00000
280 -1.1467 1.00000
281 -1.1242 1.00000
282 -1.1200 1.00000
283 -1.0927 1.00000
284 -1.0771 1.00000
285 -1.0640 1.00000
286 -1.0394 1.00000
287 -1.0327 1.00000
288 -1.0067 1.00000
289 -0.9962 1.00000
290 -0.9615 1.00000
291 -0.9533 1.00000
292 -0.9112 1.00000
293 -0.8973 1.00000
294 -0.8951 1.00000
295 -0.8916 1.00000
296 -0.8812 1.00000
297 -0.8404 1.00000
298 -0.7394 1.00000
299 -0.7296 1.00000
300 -0.6916 1.00000
301 -0.6820 1.00000
302 -0.6714 1.00000
303 -0.6659 1.00000
304 -0.6431 1.00000
305 -0.6214 1.00000
306 -0.6028 1.00000
307 -0.5651 1.00000
308 -0.5554 1.00000
309 -0.5381 1.00000
310 -0.5074 1.00000
311 -0.4918 1.00000
312 -0.4857 1.00000
313 -0.4724 1.00000
314 -0.4390 1.00000
315 -0.4274 1.00000
316 -0.4216 1.00000
317 -0.3806 1.00000
318 -0.3748 1.00000
319 -0.3679 1.00000
320 -0.3391 1.00000
321 -0.3148 1.00000
322 -0.3002 1.00000
323 -0.2725 1.00000
324 -0.2642 1.00000
325 -0.2501 1.00000
326 -0.2448 1.00000
327 -0.2374 1.00000
328 -0.2294 1.00001
329 -0.2252 1.00002
330 -0.1935 1.00058
331 -0.1869 1.00106
332 -0.1834 1.00145
333 -0.1767 1.00254
334 -0.1689 1.00463
335 -0.1594 1.00885
336 -0.1434 1.02079
337 -0.0744 0.71872
338 -0.0495 0.31156
339 -0.0484 0.29485
340 -0.0444 0.23561
341 0.0053 -0.03414
342 0.0135 -0.02817
343 0.0169 -0.02508
344 0.0190 -0.02308
345 0.0244 -0.01824
346 0.0284 -0.01496
347 0.0531 -0.00292
348 0.0566 -0.00220
349 0.1742 -0.00000
350 0.2122 -0.00000
351 0.2186 -0.00000
352 0.2451 -0.00000
353 0.2501 -0.00000
354 0.2744 -0.00000
355 0.2786 -0.00000
356 0.2883 -0.00000
357 0.3790 -0.00000
358 0.4847 -0.00000
359 0.5958 -0.00000
360 0.6137 -0.00000
361 0.6171 -0.00000
362 0.7128 -0.00000
363 0.7597 -0.00000
364 0.7939 -0.00000
365 0.8084 -0.00000
366 0.8879 -0.00000
367 1.4243 0.00000
368 1.5513 0.00000
369 1.5599 0.00000
370 1.6339 0.00000
371 1.7220 0.00000
372 1.8182 0.00000
373 1.8728 0.00000
374 1.9233 0.00000
375 1.9268 0.00000
376 2.0197 0.00000
377 2.0958 0.00000
378 2.2509 0.00000
379 2.2609 0.00000
380 2.4343 0.00000
381 2.4443 0.00000
382 2.8898 0.00000
383 2.9152 0.00000
384 2.9362 0.00000
385 2.9731 0.00000
386 3.1246 0.00000
387 3.2146 0.00000
388 3.4698 0.00000
389 3.4706 0.00000
390 3.5103 0.00000
391 3.5222 0.00000
392 3.9053 0.00000
393 3.9585 0.00000
394 4.0397 0.00000
395 4.1159 0.00000
396 4.1703 0.00000
397 4.2484 0.00000
398 4.2624 0.00000
399 4.3909 0.00000
400 4.4130 0.00000
401 4.5692 0.00000
402 4.7925 0.00000
403 5.0520 0.00000
404 5.1975 0.00000
405 5.2011 0.00000
406 5.3047 0.00000
407 5.3632 0.00000
408 5.3951 0.00000
409 5.4824 0.00000
410 5.5166 0.00000
411 5.5805 0.00000
412 5.6417 0.00000
413 5.6730 0.00000
414 5.7700 0.00000
415 5.8405 0.00000
416 5.8805 0.00000
417 5.8969 0.00000
418 5.9385 0.00000
419 5.9869 0.00000
420 6.0790 0.00000
421 6.1054 0.00000
422 6.1252 0.00000
423 6.1326 0.00000
424 6.1382 0.00000
425 6.1488 0.00000
426 6.1621 0.00000
427 6.2282 0.00000
428 6.2543 0.00000
429 6.3295 0.00000
430 6.4387 0.00000
431 6.4736 0.00000
432 6.5471 0.00000
433 6.6418 0.00000
434 6.6941 0.00000
435 6.7785 0.00000
436 6.8285 0.00000
437 6.8817 0.00000
438 6.9065 0.00000
439 6.9234 0.00000
440 6.9377 0.00000
441 6.9473 0.00000
442 6.9943 0.00000
443 7.0187 0.00000
444 7.0597 0.00000
445 7.1021 0.00000
446 7.1812 0.00000
447 7.2193 0.00000
448 7.2909 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6585 1.00000
2 -22.5509 1.00000
3 -21.2935 1.00000
4 -20.6372 1.00000
5 -11.0733 1.00000
6 -10.5147 1.00000
7 -9.4211 1.00000
8 -8.7416 1.00000
9 -8.6424 1.00000
10 -8.1351 1.00000
11 -8.1277 1.00000
12 -8.0676 1.00000
13 -7.6014 1.00000
14 -7.4150 1.00000
15 -7.2399 1.00000
16 -7.2386 1.00000
17 -7.1145 1.00000
18 -7.0805 1.00000
19 -6.9625 1.00000
20 -6.9473 1.00000
21 -6.9099 1.00000
22 -6.9039 1.00000
23 -6.8932 1.00000
24 -6.8917 1.00000
25 -6.7276 1.00000
26 -6.7240 1.00000
27 -6.6781 1.00000
28 -6.6464 1.00000
29 -6.5644 1.00000
30 -6.5627 1.00000
31 -6.5186 1.00000
32 -6.4998 1.00000
33 -6.4951 1.00000
34 -6.3962 1.00000
35 -6.3919 1.00000
36 -6.3672 1.00000
37 -6.2859 1.00000
38 -6.2817 1.00000
39 -6.2714 1.00000
40 -6.1764 1.00000
41 -6.1650 1.00000
42 -6.1608 1.00000
43 -6.1377 1.00000
44 -6.1349 1.00000
45 -6.0287 1.00000
46 -6.0249 1.00000
47 -6.0101 1.00000
48 -5.9688 1.00000
49 -5.9266 1.00000
50 -5.9245 1.00000
51 -5.8601 1.00000
52 -5.8527 1.00000
53 -5.8295 1.00000
54 -5.8262 1.00000
55 -5.8070 1.00000
56 -5.8008 1.00000
57 -5.7849 1.00000
58 -5.7723 1.00000
59 -5.7636 1.00000
60 -5.7601 1.00000
61 -5.7572 1.00000
62 -5.7506 1.00000
63 -5.7475 1.00000
64 -5.7443 1.00000
65 -5.6686 1.00000
66 -5.6652 1.00000
67 -5.5946 1.00000
68 -5.5918 1.00000
69 -5.5297 1.00000
70 -5.5134 1.00000
71 -5.4981 1.00000
72 -5.4341 1.00000
73 -5.4179 1.00000
74 -5.4041 1.00000
75 -5.4013 1.00000
76 -5.3382 1.00000
77 -5.3347 1.00000
78 -5.2416 1.00000
79 -5.2175 1.00000
80 -5.1919 1.00000
81 -5.1068 1.00000
82 -5.0881 1.00000
83 -5.0374 1.00000
84 -5.0328 1.00000
85 -5.0145 1.00000
86 -4.9871 1.00000
87 -4.9737 1.00000
88 -4.9096 1.00000
89 -4.8815 1.00000
90 -4.8635 1.00000
91 -4.8573 1.00000
92 -4.8337 1.00000
93 -4.8160 1.00000
94 -4.8004 1.00000
95 -4.7921 1.00000
96 -4.7729 1.00000
97 -4.7109 1.00000
98 -4.6932 1.00000
99 -4.6804 1.00000
100 -4.6346 1.00000
101 -4.6205 1.00000
102 -4.5861 1.00000
103 -4.5757 1.00000
104 -4.5572 1.00000
105 -4.5524 1.00000
106 -4.5328 1.00000
107 -4.5046 1.00000
108 -4.4763 1.00000
109 -4.4355 1.00000
110 -4.4299 1.00000
111 -4.4057 1.00000
112 -4.3896 1.00000
113 -4.3723 1.00000
114 -4.3509 1.00000
115 -4.3144 1.00000
116 -4.3119 1.00000
117 -4.2850 1.00000
118 -4.2595 1.00000
119 -4.1764 1.00000
120 -4.1699 1.00000
121 -4.1633 1.00000
122 -4.1347 1.00000
123 -4.1241 1.00000
124 -4.0722 1.00000
125 -4.0594 1.00000
126 -3.9886 1.00000
127 -3.9794 1.00000
128 -3.9718 1.00000
129 -3.9579 1.00000
130 -3.9353 1.00000
131 -3.9342 1.00000
132 -3.8777 1.00000
133 -3.8690 1.00000
134 -3.8633 1.00000
135 -3.8625 1.00000
136 -3.8536 1.00000
137 -3.8265 1.00000
138 -3.7999 1.00000
139 -3.7917 1.00000
140 -3.7777 1.00000
141 -3.7603 1.00000
142 -3.7444 1.00000
143 -3.7391 1.00000
144 -3.7267 1.00000
145 -3.7052 1.00000
146 -3.6867 1.00000
147 -3.6632 1.00000
148 -3.6015 1.00000
149 -3.5742 1.00000
150 -3.5674 1.00000
151 -3.5619 1.00000
152 -3.5547 1.00000
153 -3.5476 1.00000
154 -3.5293 1.00000
155 -3.5105 1.00000
156 -3.4763 1.00000
157 -3.4699 1.00000
158 -3.4607 1.00000
159 -3.4359 1.00000
160 -3.4273 1.00000
161 -3.4055 1.00000
162 -3.4004 1.00000
163 -3.3678 1.00000
164 -3.3587 1.00000
165 -3.3501 1.00000
166 -3.3450 1.00000
167 -3.3363 1.00000
168 -3.3184 1.00000
169 -3.3056 1.00000
170 -3.2956 1.00000
171 -3.2881 1.00000
172 -3.2394 1.00000
173 -3.2267 1.00000
174 -3.2202 1.00000
175 -3.2095 1.00000
176 -3.2001 1.00000
177 -3.1911 1.00000
178 -3.1732 1.00000
179 -3.1685 1.00000
180 -3.1569 1.00000
181 -3.1522 1.00000
182 -3.1380 1.00000
183 -3.0951 1.00000
184 -3.0765 1.00000
185 -3.0662 1.00000
186 -3.0515 1.00000
187 -3.0387 1.00000
188 -3.0332 1.00000
189 -3.0144 1.00000
190 -3.0111 1.00000
191 -3.0001 1.00000
192 -2.9966 1.00000
193 -2.9902 1.00000
194 -2.9845 1.00000
195 -2.9679 1.00000
196 -2.9635 1.00000
197 -2.9600 1.00000
198 -2.9496 1.00000
199 -2.8991 1.00000
200 -2.8848 1.00000
201 -2.8511 1.00000
202 -2.7958 1.00000
203 -2.7849 1.00000
204 -2.7785 1.00000
205 -2.7079 1.00000
206 -2.7017 1.00000
207 -2.6895 1.00000
208 -2.6814 1.00000
209 -2.6519 1.00000
210 -2.6238 1.00000
211 -2.5796 1.00000
212 -2.5702 1.00000
213 -2.5652 1.00000
214 -2.5521 1.00000
215 -2.5122 1.00000
216 -2.4174 1.00000
217 -2.4061 1.00000
218 -2.4032 1.00000
219 -2.3929 1.00000
220 -2.3837 1.00000
221 -2.3549 1.00000
222 -2.2449 1.00000
223 -2.2396 1.00000
224 -2.2365 1.00000
225 -2.2303 1.00000
226 -2.2287 1.00000
227 -2.2261 1.00000
228 -2.2201 1.00000
229 -2.2121 1.00000
230 -2.1979 1.00000
231 -2.1876 1.00000
232 -2.1682 1.00000
233 -2.1547 1.00000
234 -2.1302 1.00000
235 -2.1221 1.00000
236 -2.1131 1.00000
237 -2.0994 1.00000
238 -2.0310 1.00000
239 -2.0214 1.00000
240 -2.0173 1.00000
241 -2.0133 1.00000
242 -1.9697 1.00000
243 -1.9556 1.00000
244 -1.9159 1.00000
245 -1.8720 1.00000
246 -1.8468 1.00000
247 -1.8215 1.00000
248 -1.8110 1.00000
249 -1.7856 1.00000
250 -1.7676 1.00000
251 -1.7514 1.00000
252 -1.7400 1.00000
253 -1.6689 1.00000
254 -1.6604 1.00000
255 -1.6393 1.00000
256 -1.6264 1.00000
257 -1.5661 1.00000
258 -1.5629 1.00000
259 -1.4772 1.00000
260 -1.4648 1.00000
261 -1.4547 1.00000
262 -1.4382 1.00000
263 -1.4277 1.00000
264 -1.4177 1.00000
265 -1.4022 1.00000
266 -1.3708 1.00000
267 -1.3647 1.00000
268 -1.2840 1.00000
269 -1.2728 1.00000
270 -1.2527 1.00000
271 -1.2479 1.00000
272 -1.2353 1.00000
273 -1.2270 1.00000
274 -1.2004 1.00000
275 -1.1952 1.00000
276 -1.1751 1.00000
277 -1.1700 1.00000
278 -1.1638 1.00000
279 -1.1561 1.00000
280 -1.1511 1.00000
281 -1.1253 1.00000
282 -1.1203 1.00000
283 -1.1000 1.00000
284 -1.0843 1.00000
285 -1.0604 1.00000
286 -1.0470 1.00000
287 -1.0354 1.00000
288 -0.9986 1.00000
289 -0.9875 1.00000
290 -0.9602 1.00000
291 -0.9524 1.00000
292 -0.9123 1.00000
293 -0.8975 1.00000
294 -0.8949 1.00000
295 -0.8912 1.00000
296 -0.8788 1.00000
297 -0.8559 1.00000
298 -0.7415 1.00000
299 -0.7303 1.00000
300 -0.6967 1.00000
301 -0.6832 1.00000
302 -0.6727 1.00000
303 -0.6604 1.00000
304 -0.6340 1.00000
305 -0.6218 1.00000
306 -0.5955 1.00000
307 -0.5673 1.00000
308 -0.5556 1.00000
309 -0.5396 1.00000
310 -0.4995 1.00000
311 -0.4913 1.00000
312 -0.4797 1.00000
313 -0.4739 1.00000
314 -0.4389 1.00000
315 -0.4228 1.00000
316 -0.4187 1.00000
317 -0.3830 1.00000
318 -0.3716 1.00000
319 -0.3681 1.00000
320 -0.3392 1.00000
321 -0.3125 1.00000
322 -0.3036 1.00000
323 -0.2775 1.00000
324 -0.2678 1.00000
325 -0.2460 1.00000
326 -0.2443 1.00000
327 -0.2363 1.00000
328 -0.2285 1.00001
329 -0.2188 1.00004
330 -0.1952 1.00049
331 -0.1854 1.00122
332 -0.1827 1.00154
333 -0.1775 1.00238
334 -0.1650 1.00610
335 -0.1568 1.01038
336 -0.1328 1.03036
337 -0.0729 0.69570
338 -0.0499 0.31845
339 -0.0471 0.27501
340 -0.0446 0.23934
341 0.0058 -0.03385
342 0.0105 -0.03065
343 0.0147 -0.02710
344 0.0205 -0.02175
345 0.0221 -0.02032
346 0.0251 -0.01761
347 0.0536 -0.00280
348 0.0562 -0.00227
349 0.1816 -0.00000
350 0.1972 -0.00000
351 0.2134 -0.00000
352 0.2465 -0.00000
353 0.2531 -0.00000
354 0.2759 -0.00000
355 0.2800 -0.00000
356 0.2886 -0.00000
357 0.3868 -0.00000
358 0.4798 -0.00000
359 0.5948 -0.00000
360 0.6140 -0.00000
361 0.6161 -0.00000
362 0.7251 -0.00000
363 0.7546 -0.00000
364 0.7959 -0.00000
365 0.8150 -0.00000
366 0.8864 -0.00000
367 1.4226 0.00000
368 1.5508 0.00000
369 1.5552 0.00000
370 1.6313 0.00000
371 1.7202 0.00000
372 1.8282 0.00000
373 1.8673 0.00000
374 1.9225 0.00000
375 1.9236 0.00000
376 2.0265 0.00000
377 2.1044 0.00000
378 2.2472 0.00000
379 2.2582 0.00000
380 2.4296 0.00000
381 2.4393 0.00000
382 2.8924 0.00000
383 2.9106 0.00000
384 2.9366 0.00000
385 2.9743 0.00000
386 3.1135 0.00000
387 3.2127 0.00000
388 3.4694 0.00000
389 3.4709 0.00000
390 3.5012 0.00000
391 3.5191 0.00000
392 3.9093 0.00000
393 3.9505 0.00000
394 4.0759 0.00000
395 4.1063 0.00000
396 4.1717 0.00000
397 4.2464 0.00000
398 4.2636 0.00000
399 4.3908 0.00000
400 4.4145 0.00000
401 4.5254 0.00000
402 4.8481 0.00000
403 5.1025 0.00000
404 5.1972 0.00000
405 5.2046 0.00000
406 5.2889 0.00000
407 5.3650 0.00000
408 5.4010 0.00000
409 5.4599 0.00000
410 5.5228 0.00000
411 5.5778 0.00000
412 5.6146 0.00000
413 5.6748 0.00000
414 5.6893 0.00000
415 5.8331 0.00000
416 5.8663 0.00000
417 5.8920 0.00000
418 5.9132 0.00000
419 5.9636 0.00000
420 6.0689 0.00000
421 6.0822 0.00000
422 6.1165 0.00000
423 6.1355 0.00000
424 6.1400 0.00000
425 6.1534 0.00000
426 6.2070 0.00000
427 6.2572 0.00000
428 6.2984 0.00000
429 6.3338 0.00000
430 6.4294 0.00000
431 6.4770 0.00000
432 6.5865 0.00000
433 6.5994 0.00000
434 6.7326 0.00000
435 6.7859 0.00000
436 6.8579 0.00000
437 6.8908 0.00000
438 6.9105 0.00000
439 6.9290 0.00000
440 6.9434 0.00000
441 6.9627 0.00000
442 6.9903 0.00000
443 7.0325 0.00000
444 7.0533 0.00000
445 7.0871 0.00000
446 7.1466 0.00000
447 7.1809 0.00000
448 7.2659 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6585 1.00000
2 -22.5508 1.00000
3 -21.2935 1.00000
4 -20.6372 1.00000
5 -11.0733 1.00000
6 -10.5148 1.00000
7 -9.4212 1.00000
8 -8.7440 1.00000
9 -8.6401 1.00000
10 -8.1336 1.00000
11 -8.1284 1.00000
12 -8.0676 1.00000
13 -7.6045 1.00000
14 -7.4091 1.00000
15 -7.2400 1.00000
16 -7.2376 1.00000
17 -7.1129 1.00000
18 -7.0830 1.00000
19 -6.9640 1.00000
20 -6.9486 1.00000
21 -6.9098 1.00000
22 -6.9063 1.00000
23 -6.9015 1.00000
24 -6.8911 1.00000
25 -6.7400 1.00000
26 -6.7218 1.00000
27 -6.6687 1.00000
28 -6.6328 1.00000
29 -6.5655 1.00000
30 -6.5613 1.00000
31 -6.5267 1.00000
32 -6.4986 1.00000
33 -6.4934 1.00000
34 -6.3976 1.00000
35 -6.3919 1.00000
36 -6.3647 1.00000
37 -6.2834 1.00000
38 -6.2791 1.00000
39 -6.2721 1.00000
40 -6.1751 1.00000
41 -6.1645 1.00000
42 -6.1620 1.00000
43 -6.1391 1.00000
44 -6.1361 1.00000
45 -6.0321 1.00000
46 -6.0261 1.00000
47 -6.0102 1.00000
48 -5.9703 1.00000
49 -5.9274 1.00000
50 -5.9237 1.00000
51 -5.8525 1.00000
52 -5.8477 1.00000
53 -5.8305 1.00000
54 -5.8246 1.00000
55 -5.8059 1.00000
56 -5.8007 1.00000
57 -5.7836 1.00000
58 -5.7751 1.00000
59 -5.7649 1.00000
60 -5.7611 1.00000
61 -5.7559 1.00000
62 -5.7530 1.00000
63 -5.7473 1.00000
64 -5.7430 1.00000
65 -5.6692 1.00000
66 -5.6611 1.00000
67 -5.5978 1.00000
68 -5.5918 1.00000
69 -5.5327 1.00000
70 -5.5158 1.00000
71 -5.5008 1.00000
72 -5.4264 1.00000
73 -5.4174 1.00000
74 -5.4035 1.00000
75 -5.4013 1.00000
76 -5.3406 1.00000
77 -5.3357 1.00000
78 -5.2422 1.00000
79 -5.2123 1.00000
80 -5.1949 1.00000
81 -5.1129 1.00000
82 -5.0944 1.00000
83 -5.0586 1.00000
84 -5.0176 1.00000
85 -5.0058 1.00000
86 -4.9820 1.00000
87 -4.9734 1.00000
88 -4.9029 1.00000
89 -4.8796 1.00000
90 -4.8759 1.00000
91 -4.8514 1.00000
92 -4.8392 1.00000
93 -4.8134 1.00000
94 -4.8042 1.00000
95 -4.7862 1.00000
96 -4.7611 1.00000
97 -4.7293 1.00000
98 -4.6906 1.00000
99 -4.6704 1.00000
100 -4.6293 1.00000
101 -4.6071 1.00000
102 -4.5867 1.00000
103 -4.5803 1.00000
104 -4.5588 1.00000
105 -4.5491 1.00000
106 -4.5298 1.00000
107 -4.5114 1.00000
108 -4.4971 1.00000
109 -4.4365 1.00000
110 -4.4279 1.00000
111 -4.4048 1.00000
112 -4.3989 1.00000
113 -4.3689 1.00000
114 -4.3479 1.00000
115 -4.3146 1.00000
116 -4.3070 1.00000
117 -4.2821 1.00000
118 -4.2579 1.00000
119 -4.1828 1.00000
120 -4.1770 1.00000
121 -4.1678 1.00000
122 -4.1342 1.00000
123 -4.1275 1.00000
124 -4.0619 1.00000
125 -4.0494 1.00000
126 -3.9888 1.00000
127 -3.9798 1.00000
128 -3.9668 1.00000
129 -3.9619 1.00000
130 -3.9359 1.00000
131 -3.9269 1.00000
132 -3.8826 1.00000
133 -3.8677 1.00000
134 -3.8637 1.00000
135 -3.8610 1.00000
136 -3.8518 1.00000
137 -3.8141 1.00000
138 -3.7991 1.00000
139 -3.7920 1.00000
140 -3.7850 1.00000
141 -3.7633 1.00000
142 -3.7492 1.00000
143 -3.7429 1.00000
144 -3.7290 1.00000
145 -3.7099 1.00000
146 -3.6883 1.00000
147 -3.6756 1.00000
148 -3.5982 1.00000
149 -3.5738 1.00000
150 -3.5666 1.00000
151 -3.5582 1.00000
152 -3.5521 1.00000
153 -3.5464 1.00000
154 -3.5269 1.00000
155 -3.5110 1.00000
156 -3.4760 1.00000
157 -3.4735 1.00000
158 -3.4584 1.00000
159 -3.4397 1.00000
160 -3.4354 1.00000
161 -3.4085 1.00000
162 -3.3914 1.00000
163 -3.3682 1.00000
164 -3.3619 1.00000
165 -3.3527 1.00000
166 -3.3467 1.00000
167 -3.3377 1.00000
168 -3.3268 1.00000
169 -3.3149 1.00000
170 -3.2946 1.00000
171 -3.2871 1.00000
172 -3.2399 1.00000
173 -3.2279 1.00000
174 -3.2231 1.00000
175 -3.2097 1.00000
176 -3.1992 1.00000
177 -3.1898 1.00000
178 -3.1811 1.00000
179 -3.1683 1.00000
180 -3.1588 1.00000
181 -3.1521 1.00000
182 -3.1349 1.00000
183 -3.0944 1.00000
184 -3.0783 1.00000
185 -3.0671 1.00000
186 -3.0441 1.00000
187 -3.0381 1.00000
188 -3.0315 1.00000
189 -3.0195 1.00000
190 -3.0058 1.00000
191 -2.9992 1.00000
192 -2.9916 1.00000
193 -2.9813 1.00000
194 -2.9751 1.00000
195 -2.9661 1.00000
196 -2.9644 1.00000
197 -2.9590 1.00000
198 -2.9469 1.00000
199 -2.8982 1.00000
200 -2.8836 1.00000
201 -2.8505 1.00000
202 -2.7999 1.00000
203 -2.7825 1.00000
204 -2.7650 1.00000
205 -2.7114 1.00000
206 -2.7033 1.00000
207 -2.6885 1.00000
208 -2.6774 1.00000
209 -2.6634 1.00000
210 -2.6294 1.00000
211 -2.5800 1.00000
212 -2.5783 1.00000
213 -2.5682 1.00000
214 -2.5522 1.00000
215 -2.5285 1.00000
216 -2.4137 1.00000
217 -2.4112 1.00000
218 -2.3998 1.00000
219 -2.3964 1.00000
220 -2.3713 1.00000
221 -2.3481 1.00000
222 -2.2460 1.00000
223 -2.2386 1.00000
224 -2.2321 1.00000
225 -2.2279 1.00000
226 -2.2240 1.00000
227 -2.2223 1.00000
228 -2.2190 1.00000
229 -2.2125 1.00000
230 -2.2020 1.00000
231 -2.1905 1.00000
232 -2.1677 1.00000
233 -2.1536 1.00000
234 -2.1252 1.00000
235 -2.1235 1.00000
236 -2.1080 1.00000
237 -2.0994 1.00000
238 -2.0304 1.00000
239 -2.0235 1.00000
240 -2.0185 1.00000
241 -2.0039 1.00000
242 -1.9697 1.00000
243 -1.9519 1.00000
244 -1.9339 1.00000
245 -1.8697 1.00000
246 -1.8493 1.00000
247 -1.8183 1.00000
248 -1.8071 1.00000
249 -1.7774 1.00000
250 -1.7640 1.00000
251 -1.7619 1.00000
252 -1.7450 1.00000
253 -1.6666 1.00000
254 -1.6601 1.00000
255 -1.6327 1.00000
256 -1.6304 1.00000
257 -1.5640 1.00000
258 -1.5609 1.00000
259 -1.4859 1.00000
260 -1.4648 1.00000
261 -1.4612 1.00000
262 -1.4354 1.00000
263 -1.4343 1.00000
264 -1.4162 1.00000
265 -1.4055 1.00000
266 -1.3718 1.00000
267 -1.3512 1.00000
268 -1.2840 1.00000
269 -1.2662 1.00000
270 -1.2579 1.00000
271 -1.2506 1.00000
272 -1.2399 1.00000
273 -1.2327 1.00000
274 -1.1964 1.00000
275 -1.1912 1.00000
276 -1.1719 1.00000
277 -1.1651 1.00000
278 -1.1608 1.00000
279 -1.1485 1.00000
280 -1.1458 1.00000
281 -1.1243 1.00000
282 -1.1202 1.00000
283 -1.0964 1.00000
284 -1.0883 1.00000
285 -1.0584 1.00000
286 -1.0468 1.00000
287 -1.0315 1.00000
288 -1.0126 1.00000
289 -0.9973 1.00000
290 -0.9593 1.00000
291 -0.9556 1.00000
292 -0.9070 1.00000
293 -0.8974 1.00000
294 -0.8931 1.00000
295 -0.8910 1.00000
296 -0.8699 1.00000
297 -0.8527 1.00000
298 -0.7369 1.00000
299 -0.7265 1.00000
300 -0.7170 1.00000
301 -0.6850 1.00000
302 -0.6757 1.00000
303 -0.6671 1.00000
304 -0.6230 1.00000
305 -0.6219 1.00000
306 -0.5997 1.00000
307 -0.5648 1.00000
308 -0.5546 1.00000
309 -0.5383 1.00000
310 -0.4985 1.00000
311 -0.4903 1.00000
312 -0.4869 1.00000
313 -0.4667 1.00000
314 -0.4385 1.00000
315 -0.4277 1.00000
316 -0.4263 1.00000
317 -0.3804 1.00000
318 -0.3735 1.00000
319 -0.3685 1.00000
320 -0.3403 1.00000
321 -0.3164 1.00000
322 -0.3004 1.00000
323 -0.2748 1.00000
324 -0.2656 1.00000
325 -0.2538 1.00000
326 -0.2474 1.00000
327 -0.2353 1.00000
328 -0.2282 1.00001
329 -0.2231 1.00002
330 -0.1925 1.00063
331 -0.1888 1.00090
332 -0.1817 1.00168
333 -0.1772 1.00244
334 -0.1733 1.00333
335 -0.1505 1.01481
336 -0.1418 1.02225
337 -0.0680 0.61795
338 -0.0529 0.36641
339 -0.0425 0.20994
340 -0.0394 0.17027
341 0.0110 -0.03026
342 0.0153 -0.02648
343 0.0199 -0.02230
344 0.0222 -0.02017
345 0.0257 -0.01718
346 0.0302 -0.01360
347 0.0549 -0.00251
348 0.0562 -0.00227
349 0.1995 -0.00000
350 0.2101 -0.00000
351 0.2148 -0.00000
352 0.2378 -0.00000
353 0.2427 -0.00000
354 0.2681 -0.00000
355 0.2747 -0.00000
356 0.2883 -0.00000
357 0.3928 -0.00000
358 0.4694 -0.00000
359 0.6029 -0.00000
360 0.6145 -0.00000
361 0.6163 -0.00000
362 0.7312 -0.00000
363 0.7461 -0.00000
364 0.8002 -0.00000
365 0.8060 -0.00000
366 0.8720 -0.00000
367 1.4230 0.00000
368 1.5533 0.00000
369 1.5607 0.00000
370 1.6131 0.00000
371 1.7325 0.00000
372 1.8358 0.00000
373 1.8671 0.00000
374 1.9213 0.00000
375 1.9245 0.00000
376 2.0431 0.00000
377 2.0925 0.00000
378 2.2438 0.00000
379 2.2524 0.00000
380 2.4278 0.00000
381 2.4371 0.00000
382 2.8986 0.00000
383 2.9181 0.00000
384 2.9386 0.00000
385 2.9566 0.00000
386 3.0975 0.00000
387 3.2348 0.00000
388 3.4682 0.00000
389 3.4727 0.00000
390 3.4891 0.00000
391 3.5273 0.00000
392 3.9249 0.00000
393 3.9604 0.00000
394 4.0462 0.00000
395 4.0898 0.00000
396 4.1780 0.00000
397 4.2387 0.00000
398 4.2532 0.00000
399 4.4003 0.00000
400 4.4128 0.00000
401 4.5139 0.00000
402 4.8781 0.00000
403 5.1015 0.00000
404 5.1981 0.00000
405 5.2030 0.00000
406 5.2648 0.00000
407 5.3580 0.00000
408 5.4204 0.00000
409 5.5006 0.00000
410 5.5284 0.00000
411 5.5574 0.00000
412 5.6141 0.00000
413 5.6493 0.00000
414 5.7020 0.00000
415 5.8500 0.00000
416 5.8777 0.00000
417 5.9167 0.00000
418 5.9392 0.00000
419 5.9702 0.00000
420 6.0484 0.00000
421 6.0838 0.00000
422 6.1176 0.00000
423 6.1342 0.00000
424 6.1376 0.00000
425 6.1484 0.00000
426 6.1683 0.00000
427 6.2035 0.00000
428 6.2575 0.00000
429 6.3189 0.00000
430 6.4410 0.00000
431 6.4749 0.00000
432 6.5813 0.00000
433 6.6471 0.00000
434 6.7529 0.00000
435 6.7954 0.00000
436 6.8386 0.00000
437 6.8785 0.00000
438 6.9010 0.00000
439 6.9149 0.00000
440 6.9293 0.00000
441 6.9475 0.00000
442 7.0133 0.00000
443 7.0538 0.00000
444 7.0683 0.00000
445 7.0826 0.00000
446 7.1295 0.00000
447 7.1746 0.00000
448 7.2808 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6586 1.00000
2 -22.5509 1.00000
3 -21.2935 1.00000
4 -20.6372 1.00000
5 -11.0733 1.00000
6 -10.5148 1.00000
7 -8.9664 1.00000
8 -8.9541 1.00000
9 -8.9496 1.00000
10 -8.6412 1.00000
11 -7.6999 1.00000
12 -7.6158 1.00000
13 -7.6072 1.00000
14 -7.5210 1.00000
15 -7.2593 1.00000
16 -7.2560 1.00000
17 -7.2529 1.00000
18 -7.0823 1.00000
19 -6.9559 1.00000
20 -6.8032 1.00000
21 -6.7884 1.00000
22 -6.7843 1.00000
23 -6.7813 1.00000
24 -6.7786 1.00000
25 -6.7758 1.00000
26 -6.6519 1.00000
27 -6.5320 1.00000
28 -6.5083 1.00000
29 -6.4993 1.00000
30 -6.4766 1.00000
31 -6.4729 1.00000
32 -6.4699 1.00000
33 -6.4239 1.00000
34 -6.4205 1.00000
35 -6.4180 1.00000
36 -6.4157 1.00000
37 -6.4115 1.00000
38 -6.4081 1.00000
39 -6.2856 1.00000
40 -6.2734 1.00000
41 -6.2719 1.00000
42 -6.2679 1.00000
43 -6.2641 1.00000
44 -6.2630 1.00000
45 -6.2217 1.00000
46 -6.2172 1.00000
47 -6.2141 1.00000
48 -5.9794 1.00000
49 -5.9763 1.00000
50 -5.9731 1.00000
51 -5.9708 1.00000
52 -5.9680 1.00000
53 -5.9668 1.00000
54 -5.8528 1.00000
55 -5.8479 1.00000
56 -5.8439 1.00000
57 -5.7959 1.00000
58 -5.7816 1.00000
59 -5.7759 1.00000
60 -5.7738 1.00000
61 -5.7712 1.00000
62 -5.7676 1.00000
63 -5.5041 1.00000
64 -5.4972 1.00000
65 -5.4884 1.00000
66 -5.4826 1.00000
67 -5.4753 1.00000
68 -5.4704 1.00000
69 -5.4685 1.00000
70 -5.4666 1.00000
71 -5.4604 1.00000
72 -5.4487 1.00000
73 -5.4343 1.00000
74 -5.4300 1.00000
75 -5.3474 1.00000
76 -5.3413 1.00000
77 -5.3320 1.00000
78 -5.3275 1.00000
79 -5.3247 1.00000
80 -5.3229 1.00000
81 -5.2526 1.00000
82 -5.2157 1.00000
83 -5.2039 1.00000
84 -5.1637 1.00000
85 -5.0346 1.00000
86 -4.9851 1.00000
87 -4.9700 1.00000
88 -4.9200 1.00000
89 -4.8688 1.00000
90 -4.8568 1.00000
91 -4.8532 1.00000
92 -4.8512 1.00000
93 -4.8466 1.00000
94 -4.8412 1.00000
95 -4.8336 1.00000
96 -4.8285 1.00000
97 -4.8236 1.00000
98 -4.8025 1.00000
99 -4.7120 1.00000
100 -4.7057 1.00000
101 -4.7029 1.00000
102 -4.6768 1.00000
103 -4.5877 1.00000
104 -4.5206 1.00000
105 -4.5169 1.00000
106 -4.5079 1.00000
107 -4.5024 1.00000
108 -4.4980 1.00000
109 -4.4850 1.00000
110 -4.4672 1.00000
111 -4.3608 1.00000
112 -4.3571 1.00000
113 -4.3546 1.00000
114 -4.2913 1.00000
115 -4.2370 1.00000
116 -4.2329 1.00000
117 -4.2167 1.00000
118 -4.1439 1.00000
119 -4.1347 1.00000
120 -4.1326 1.00000
121 -4.1289 1.00000
122 -4.1244 1.00000
123 -4.1233 1.00000
124 -4.1192 1.00000
125 -4.1164 1.00000
126 -4.1117 1.00000
127 -4.1078 1.00000
128 -4.1006 1.00000
129 -4.0832 1.00000
130 -3.9069 1.00000
131 -3.8379 1.00000
132 -3.8318 1.00000
133 -3.8207 1.00000
134 -3.8053 1.00000
135 -3.8025 1.00000
136 -3.7964 1.00000
137 -3.7930 1.00000
138 -3.7643 1.00000
139 -3.7504 1.00000
140 -3.7315 1.00000
141 -3.7273 1.00000
142 -3.6682 1.00000
143 -3.6649 1.00000
144 -3.6568 1.00000
145 -3.6513 1.00000
146 -3.6486 1.00000
147 -3.6450 1.00000
148 -3.6162 1.00000
149 -3.5624 1.00000
150 -3.5575 1.00000
151 -3.5523 1.00000
152 -3.5492 1.00000
153 -3.5466 1.00000
154 -3.5454 1.00000
155 -3.5364 1.00000
156 -3.5208 1.00000
157 -3.5027 1.00000
158 -3.4882 1.00000
159 -3.4825 1.00000
160 -3.4708 1.00000
161 -3.4639 1.00000
162 -3.4565 1.00000
163 -3.4290 1.00000
164 -3.4104 1.00000
165 -3.4048 1.00000
166 -3.3505 1.00000
167 -3.3445 1.00000
168 -3.3322 1.00000
169 -3.3045 1.00000
170 -3.2735 1.00000
171 -3.2680 1.00000
172 -3.2631 1.00000
173 -3.2610 1.00000
174 -3.2560 1.00000
175 -3.2519 1.00000
176 -3.2491 1.00000
177 -3.2448 1.00000
178 -3.2264 1.00000
179 -3.2185 1.00000
180 -3.2136 1.00000
181 -3.1887 1.00000
182 -3.1755 1.00000
183 -3.1737 1.00000
184 -3.1646 1.00000
185 -3.1211 1.00000
186 -3.1184 1.00000
187 -3.1076 1.00000
188 -3.0893 1.00000
189 -3.0832 1.00000
190 -3.0710 1.00000
191 -3.0249 1.00000
192 -3.0049 1.00000
193 -2.9513 1.00000
194 -2.9433 1.00000
195 -2.9359 1.00000
196 -2.9330 1.00000
197 -2.9201 1.00000
198 -2.8873 1.00000
199 -2.8281 1.00000
200 -2.8241 1.00000
201 -2.8205 1.00000
202 -2.8173 1.00000
203 -2.7933 1.00000
204 -2.7776 1.00000
205 -2.7535 1.00000
206 -2.7121 1.00000
207 -2.6812 1.00000
208 -2.6691 1.00000
209 -2.6446 1.00000
210 -2.6390 1.00000
211 -2.5404 1.00000
212 -2.5281 1.00000
213 -2.5213 1.00000
214 -2.2770 1.00000
215 -2.2683 1.00000
216 -2.2627 1.00000
217 -2.1953 1.00000
218 -2.1885 1.00000
219 -2.1828 1.00000
220 -2.1787 1.00000
221 -2.1766 1.00000
222 -2.1719 1.00000
223 -2.1498 1.00000
224 -2.1433 1.00000
225 -2.1396 1.00000
226 -2.1015 1.00000
227 -2.0871 1.00000
228 -2.0830 1.00000
229 -2.0710 1.00000
230 -2.0472 1.00000
231 -2.0367 1.00000
232 -2.0303 1.00000
233 -2.0277 1.00000
234 -2.0220 1.00000
235 -2.0136 1.00000
236 -1.9995 1.00000
237 -1.9916 1.00000
238 -1.9876 1.00000
239 -1.9275 1.00000
240 -1.9124 1.00000
241 -1.9056 1.00000
242 -1.9007 1.00000
243 -1.8853 1.00000
244 -1.8808 1.00000
245 -1.8700 1.00000
246 -1.8492 1.00000
247 -1.7930 1.00000
248 -1.7690 1.00000
249 -1.7639 1.00000
250 -1.7589 1.00000
251 -1.7553 1.00000
252 -1.7426 1.00000
253 -1.7369 1.00000
254 -1.7293 1.00000
255 -1.7146 1.00000
256 -1.7039 1.00000
257 -1.6924 1.00000
258 -1.6670 1.00000
259 -1.6652 1.00000
260 -1.6525 1.00000
261 -1.6124 1.00000
262 -1.4381 1.00000
263 -1.4216 1.00000
264 -1.3695 1.00000
265 -1.3218 1.00000
266 -1.3119 1.00000
267 -1.3046 1.00000
268 -1.2668 1.00000
269 -1.2586 1.00000
270 -1.2530 1.00000
271 -1.2518 1.00000
272 -1.2396 1.00000
273 -1.2270 1.00000
274 -1.1577 1.00000
275 -1.1463 1.00000
276 -1.1265 1.00000
277 -1.0495 1.00000
278 -1.0457 1.00000
279 -1.0428 1.00000
280 -1.0399 1.00000
281 -1.0361 1.00000
282 -1.0351 1.00000
283 -1.0200 1.00000
284 -1.0089 1.00000
285 -0.9848 1.00000
286 -0.9264 1.00000
287 -0.9086 1.00000
288 -0.8960 1.00000
289 -0.8870 1.00000
290 -0.8824 1.00000
291 -0.8796 1.00000
292 -0.8756 1.00000
293 -0.8722 1.00000
294 -0.8698 1.00000
295 -0.8649 1.00000
296 -0.8499 1.00000
297 -0.8403 1.00000
298 -0.8377 1.00000
299 -0.8260 1.00000
300 -0.8242 1.00000
301 -0.7795 1.00000
302 -0.7510 1.00000
303 -0.7050 1.00000
304 -0.6608 1.00000
305 -0.5925 1.00000
306 -0.5845 1.00000
307 -0.5813 1.00000
308 -0.5718 1.00000
309 -0.5664 1.00000
310 -0.5473 1.00000
311 -0.4728 1.00000
312 -0.4680 1.00000
313 -0.4646 1.00000
314 -0.3995 1.00000
315 -0.3954 1.00000
316 -0.3910 1.00000
317 -0.3871 1.00000
318 -0.3747 1.00000
319 -0.3691 1.00000
320 -0.3606 1.00000
321 -0.3574 1.00000
322 -0.3373 1.00000
323 -0.2982 1.00000
324 -0.2943 1.00000
325 -0.2909 1.00000
326 -0.2866 1.00000
327 -0.2829 1.00000
328 -0.2698 1.00000
329 -0.2501 1.00000
330 -0.2415 1.00000
331 -0.2404 1.00000
332 -0.2319 1.00001
333 -0.2306 1.00001
334 -0.2265 1.00001
335 -0.2251 1.00002
336 -0.2212 1.00003
337 -0.2149 1.00006
338 -0.2131 1.00007
339 -0.1968 1.00041
340 -0.1889 1.00088
341 -0.1809 1.00180
342 -0.1748 1.00296
343 -0.1065 1.01336
344 0.0514 -0.00333
345 0.0547 -0.00256
346 0.0578 -0.00198
347 0.0621 -0.00138
348 0.0659 -0.00098
349 0.0806 -0.00023
350 0.1046 -0.00001
351 0.1089 -0.00001
352 0.1130 -0.00000
353 0.3737 -0.00000
354 0.3865 -0.00000
355 0.3947 -0.00000
356 0.4000 -0.00000
357 0.4037 -0.00000
358 0.4080 -0.00000
359 0.4138 -0.00000
360 0.6192 -0.00000
361 0.6230 -0.00000
362 0.6286 -0.00000
363 0.6348 -0.00000
364 0.6361 -0.00000
365 0.6380 -0.00000
366 0.7346 -0.00000
367 0.7784 -0.00000
368 0.7963 -0.00000
369 1.1490 -0.00000
370 1.1633 -0.00000
371 1.2673 -0.00000
372 1.6426 0.00000
373 1.6663 0.00000
374 1.6720 0.00000
375 1.6796 0.00000
376 1.7377 0.00000
377 1.7830 0.00000
378 2.6616 0.00000
379 2.7001 0.00000
380 2.7448 0.00000
381 2.8231 0.00000
382 2.8702 0.00000
383 2.9426 0.00000
384 3.2390 0.00000
385 3.2420 0.00000
386 3.2500 0.00000
387 3.7097 0.00000
388 3.7199 0.00000
389 3.7252 0.00000
390 3.8980 0.00000
391 3.9365 0.00000
392 3.9506 0.00000
393 3.9619 0.00000
394 3.9868 0.00000
395 4.0567 0.00000
396 4.1742 0.00000
397 4.1892 0.00000
398 4.2083 0.00000
399 4.5160 0.00000
400 4.5865 0.00000
401 4.5928 0.00000
402 4.6095 0.00000
403 4.8420 0.00000
404 4.8720 0.00000
405 4.8936 0.00000
406 4.9021 0.00000
407 4.9961 0.00000
408 5.2961 0.00000
409 5.3274 0.00000
410 5.4457 0.00000
411 5.4952 0.00000
412 5.5812 0.00000
413 5.6559 0.00000
414 5.7916 0.00000
415 5.8190 0.00000
416 5.9055 0.00000
417 5.9613 0.00000
418 6.0087 0.00000
419 6.0336 0.00000
420 6.0491 0.00000
421 6.1104 0.00000
422 6.1405 0.00000
423 6.1722 0.00000
424 6.1880 0.00000
425 6.2240 0.00000
426 6.2928 0.00000
427 6.3922 0.00000
428 6.4341 0.00000
429 6.5246 0.00000
430 6.5633 0.00000
431 6.5841 0.00000
432 6.5937 0.00000
433 6.6140 0.00000
434 6.6673 0.00000
435 6.6900 0.00000
436 6.7705 0.00000
437 6.7923 0.00000
438 6.8179 0.00000
439 6.9496 0.00000
440 7.0754 0.00000
441 7.1346 0.00000
442 7.1688 0.00000
443 7.2093 0.00000
444 7.2528 0.00000
445 7.3072 0.00000
446 7.3313 0.00000
447 7.4370 0.00000
448 7.5466 0.00000
Fermi energy: -0.0609446370
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6586 1.00000
2 -22.5510 1.00000
3 -21.2936 1.00000
4 -20.6373 1.00000
5 -11.0734 1.00000
6 -10.5148 1.00000
7 -9.6648 1.00000
8 -8.6428 1.00000
9 -8.3069 1.00000
10 -7.8466 1.00000
11 -7.8305 1.00000
12 -7.8261 1.00000
13 -7.8191 1.00000
14 -7.8170 1.00000
15 -7.8164 1.00000
16 -7.5850 1.00000
17 -7.1927 1.00000
18 -7.1355 1.00000
19 -7.0831 1.00000
20 -6.9585 1.00000
21 -6.9000 1.00000
22 -6.8964 1.00000
23 -6.8912 1.00000
24 -6.7757 1.00000
25 -6.7523 1.00000
26 -6.7501 1.00000
27 -6.7485 1.00000
28 -6.7410 1.00000
29 -6.7368 1.00000
30 -6.7295 1.00000
31 -6.7286 1.00000
32 -6.7232 1.00000
33 -6.6087 1.00000
34 -6.2894 1.00000
35 -6.2875 1.00000
36 -6.2841 1.00000
37 -6.0040 1.00000
38 -5.9982 1.00000
39 -5.9900 1.00000
40 -5.9880 1.00000
41 -5.9859 1.00000
42 -5.9853 1.00000
43 -5.9804 1.00000
44 -5.9777 1.00000
45 -5.9776 1.00000
46 -5.9759 1.00000
47 -5.9751 1.00000
48 -5.9733 1.00000
49 -5.9709 1.00000
50 -5.9700 1.00000
51 -5.9684 1.00000
52 -5.8846 1.00000
53 -5.8808 1.00000
54 -5.8755 1.00000
55 -5.8303 1.00000
56 -5.8234 1.00000
57 -5.8192 1.00000
58 -5.8184 1.00000
59 -5.8135 1.00000
60 -5.8124 1.00000
61 -5.6565 1.00000
62 -5.6478 1.00000
63 -5.6263 1.00000
64 -5.6220 1.00000
65 -5.6197 1.00000
66 -5.6178 1.00000
67 -5.5037 1.00000
68 -5.5015 1.00000
69 -5.4986 1.00000
70 -5.4966 1.00000
71 -5.4946 1.00000
72 -5.4916 1.00000
73 -5.2630 1.00000
74 -5.1725 1.00000
75 -5.1516 1.00000
76 -5.1495 1.00000
77 -5.1476 1.00000
78 -5.1451 1.00000
79 -5.1331 1.00000
80 -5.0855 1.00000
81 -5.0566 1.00000
82 -5.0498 1.00000
83 -5.0195 1.00000
84 -4.9896 1.00000
85 -4.9878 1.00000
86 -4.9812 1.00000
87 -4.9781 1.00000
88 -4.9546 1.00000
89 -4.9495 1.00000
90 -4.9458 1.00000
91 -4.9451 1.00000
92 -4.9430 1.00000
93 -4.9426 1.00000
94 -4.9269 1.00000
95 -4.7724 1.00000
96 -4.5547 1.00000
97 -4.5376 1.00000
98 -4.5360 1.00000
99 -4.5320 1.00000
100 -4.5282 1.00000
101 -4.5141 1.00000
102 -4.4899 1.00000
103 -4.4850 1.00000
104 -4.4828 1.00000
105 -4.4808 1.00000
106 -4.4769 1.00000
107 -4.4736 1.00000
108 -4.4727 1.00000
109 -4.4683 1.00000
110 -4.4674 1.00000
111 -4.4648 1.00000
112 -4.4599 1.00000
113 -4.4115 1.00000
114 -4.3442 1.00000
115 -4.3431 1.00000
116 -4.3390 1.00000
117 -4.3362 1.00000
118 -4.3307 1.00000
119 -4.3266 1.00000
120 -4.2706 1.00000
121 -4.0987 1.00000
122 -4.0641 1.00000
123 -4.0541 1.00000
124 -4.0467 1.00000
125 -4.0452 1.00000
126 -4.0416 1.00000
127 -4.0404 1.00000
128 -4.0374 1.00000
129 -4.0122 1.00000
130 -3.9674 1.00000
131 -3.9659 1.00000
132 -3.9577 1.00000
133 -3.9202 1.00000
134 -3.9011 1.00000
135 -3.8954 1.00000
136 -3.8921 1.00000
137 -3.8885 1.00000
138 -3.8858 1.00000
139 -3.8831 1.00000
140 -3.7768 1.00000
141 -3.7535 1.00000
142 -3.7466 1.00000
143 -3.7449 1.00000
144 -3.7405 1.00000
145 -3.7391 1.00000
146 -3.7290 1.00000
147 -3.7270 1.00000
148 -3.7246 1.00000
149 -3.7226 1.00000
150 -3.6169 1.00000
151 -3.6153 1.00000
152 -3.6010 1.00000
153 -3.5182 1.00000
154 -3.5128 1.00000
155 -3.5115 1.00000
156 -3.5067 1.00000
157 -3.5020 1.00000
158 -3.4942 1.00000
159 -3.4248 1.00000
160 -3.4190 1.00000
161 -3.4162 1.00000
162 -3.2648 1.00000
163 -3.2624 1.00000
164 -3.2613 1.00000
165 -3.2572 1.00000
166 -3.2553 1.00000
167 -3.2455 1.00000
168 -3.1689 1.00000
169 -3.1656 1.00000
170 -3.1615 1.00000
171 -3.1587 1.00000
172 -3.1469 1.00000
173 -3.1438 1.00000
174 -3.1303 1.00000
175 -3.1251 1.00000
176 -3.0967 1.00000
177 -3.0915 1.00000
178 -3.0767 1.00000
179 -3.0688 1.00000
180 -3.0640 1.00000
181 -3.0628 1.00000
182 -3.0601 1.00000
183 -3.0593 1.00000
184 -3.0569 1.00000
185 -3.0551 1.00000
186 -3.0539 1.00000
187 -3.0503 1.00000
188 -3.0482 1.00000
189 -3.0475 1.00000
190 -3.0440 1.00000
191 -3.0431 1.00000
192 -3.0404 1.00000
193 -3.0392 1.00000
194 -3.0322 1.00000
195 -2.9999 1.00000
196 -2.9402 1.00000
197 -2.9317 1.00000
198 -2.9248 1.00000
199 -2.9230 1.00000
200 -2.9181 1.00000
201 -2.9136 1.00000
202 -2.8994 1.00000
203 -2.8770 1.00000
204 -2.8726 1.00000
205 -2.8584 1.00000
206 -2.8480 1.00000
207 -2.8463 1.00000
208 -2.8034 1.00000
209 -2.7794 1.00000
210 -2.7685 1.00000
211 -2.7663 1.00000
212 -2.7537 1.00000
213 -2.7429 1.00000
214 -2.7362 1.00000
215 -2.7335 1.00000
216 -2.7242 1.00000
217 -2.6122 1.00000
218 -2.4624 1.00000
219 -2.3601 1.00000
220 -2.3575 1.00000
221 -2.3556 1.00000
222 -2.3506 1.00000
223 -2.3457 1.00000
224 -2.3419 1.00000
225 -2.2935 1.00000
226 -2.2884 1.00000
227 -2.2872 1.00000
228 -2.2858 1.00000
229 -2.2809 1.00000
230 -2.2766 1.00000
231 -2.2331 1.00000
232 -2.2277 1.00000
233 -2.2251 1.00000
234 -2.1709 1.00000
235 -2.1529 1.00000
236 -2.1465 1.00000
237 -2.0883 1.00000
238 -2.0874 1.00000
239 -2.0817 1.00000
240 -2.0743 1.00000
241 -2.0725 1.00000
242 -2.0656 1.00000
243 -2.0009 1.00000
244 -1.9957 1.00000
245 -1.9946 1.00000
246 -1.9896 1.00000
247 -1.9401 1.00000
248 -1.8757 1.00000
249 -1.7175 1.00000
250 -1.7055 1.00000
251 -1.7009 1.00000
252 -1.6887 1.00000
253 -1.6861 1.00000
254 -1.6829 1.00000
255 -1.6490 1.00000
256 -1.6356 1.00000
257 -1.6272 1.00000
258 -1.6140 1.00000
259 -1.6112 1.00000
260 -1.6073 1.00000
261 -1.6059 1.00000
262 -1.5970 1.00000
263 -1.5779 1.00000
264 -1.5759 1.00000
265 -1.5744 1.00000
266 -1.5710 1.00000
267 -1.5692 1.00000
268 -1.5547 1.00000
269 -1.4092 1.00000
270 -1.4059 1.00000
271 -1.4012 1.00000
272 -1.3912 1.00000
273 -1.3890 1.00000
274 -1.3841 1.00000
275 -1.3516 1.00000
276 -1.3411 1.00000
277 -1.3379 1.00000
278 -1.3317 1.00000
279 -1.3184 1.00000
280 -1.2955 1.00000
281 -1.2845 1.00000
282 -1.2798 1.00000
283 -1.2776 1.00000
284 -1.2733 1.00000
285 -1.2520 1.00000
286 -1.2456 1.00000
287 -1.1848 1.00000
288 -1.1363 1.00000
289 -1.1256 1.00000
290 -1.1209 1.00000
291 -1.1153 1.00000
292 -1.1136 1.00000
293 -1.1106 1.00000
294 -1.0959 1.00000
295 -1.0111 1.00000
296 -1.0050 1.00000
297 -1.0037 1.00000
298 -0.8315 1.00000
299 -0.8265 1.00000
300 -0.7741 1.00000
301 -0.6125 1.00000
302 -0.6042 1.00000
303 -0.5996 1.00000
304 -0.5933 1.00000
305 -0.5924 1.00000
306 -0.5909 1.00000
307 -0.5350 1.00000
308 -0.5324 1.00000
309 -0.4718 1.00000
310 -0.4104 1.00000
311 -0.3976 1.00000
312 -0.3961 1.00000
313 -0.3921 1.00000
314 -0.3554 1.00000
315 -0.3460 1.00000
316 -0.2805 1.00000
317 -0.2626 1.00000
318 -0.2365 1.00000
319 -0.1937 1.00056
320 -0.1917 1.00068
321 -0.1897 1.00082
322 -0.0866 0.87724
323 -0.0780 0.77115
324 -0.0290 0.06305
325 -0.0267 0.04517
326 -0.0260 0.04030
327 -0.0249 0.03292
328 -0.0215 0.01267
329 -0.0192 0.00134
330 -0.0167 -0.00859
331 -0.0155 -0.01298
332 -0.0100 -0.02693
333 -0.0083 -0.02978
334 -0.0034 -0.03451
335 0.0050 -0.03428
336 0.0378 -0.00864
337 0.0392 -0.00792
338 0.0419 -0.00664
339 0.1745 -0.00000
340 0.1946 -0.00000
341 0.2037 -0.00000
342 0.2085 -0.00000
343 0.2186 -0.00000
344 0.2205 -0.00000
345 0.2209 -0.00000
346 0.2326 -0.00000
347 0.2368 -0.00000
348 0.2373 -0.00000
349 0.2420 -0.00000
350 0.2428 -0.00000
351 0.2458 -0.00000
352 0.2831 -0.00000
353 0.3395 -0.00000
354 0.4069 -0.00000
355 0.5123 -0.00000
356 0.5165 -0.00000
357 0.5240 -0.00000
358 0.5550 -0.00000
359 0.5555 -0.00000
360 0.5565 -0.00000
361 0.6286 -0.00000
362 0.8797 -0.00000
363 0.8850 -0.00000
364 0.9286 -0.00000
365 2.0029 0.00000
366 2.0053 0.00000
367 2.0066 0.00000
368 2.0080 0.00000
369 2.0088 0.00000
370 2.0102 0.00000
371 2.2595 0.00000
372 2.2862 0.00000
373 2.2955 0.00000
374 2.3164 0.00000
375 2.3243 0.00000
376 2.3424 0.00000
377 2.3454 0.00000
378 2.3545 0.00000
379 2.4640 0.00000
380 2.5287 0.00000
381 2.5381 0.00000
382 2.5425 0.00000
383 2.5462 0.00000
384 2.5692 0.00000
385 2.6020 0.00000
386 2.6723 0.00000
387 2.6836 0.00000
388 2.6901 0.00000
389 3.0136 0.00000
390 3.0202 0.00000
391 3.0328 0.00000
392 3.6201 0.00000
393 3.6346 0.00000
394 3.6458 0.00000
395 3.6599 0.00000
396 3.7010 0.00000
397 3.7346 0.00000
398 4.3127 0.00000
399 4.4328 0.00000
400 4.4974 0.00000
401 4.5861 0.00000
402 4.6238 0.00000
403 4.6293 0.00000
404 4.7467 0.00000
405 4.7865 0.00000
406 5.1969 0.00000
407 5.3001 0.00000
408 5.4191 0.00000
409 5.4842 0.00000
410 5.4964 0.00000
411 5.5124 0.00000
412 5.5280 0.00000
413 5.5798 0.00000
414 5.6038 0.00000
415 5.8310 0.00000
416 5.8668 0.00000
417 5.9196 0.00000
418 5.9789 0.00000
419 6.0013 0.00000
420 6.0307 0.00000
421 6.0666 0.00000
422 6.0880 0.00000
423 6.1452 0.00000
424 6.2454 0.00000
425 6.3349 0.00000
426 6.4059 0.00000
427 6.4789 0.00000
428 6.5285 0.00000
429 6.5335 0.00000
430 6.6073 0.00000
431 6.6358 0.00000
432 6.7144 0.00000
433 6.8116 0.00000
434 6.8623 0.00000
435 6.9964 0.00000
436 7.0328 0.00000
437 7.1640 0.00000
438 7.2070 0.00000
439 7.2255 0.00000
440 7.2954 0.00000
441 7.3134 0.00000
442 7.3134 0.00000
443 7.3272 0.00000
444 7.3839 0.00000
445 7.3989 0.00000
446 7.4478 0.00000
447 7.5121 0.00000
448 8.7853 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6585 1.00000
2 -22.5509 1.00000
3 -21.2935 1.00000
4 -20.6372 1.00000
5 -11.0733 1.00000
6 -10.5147 1.00000
7 -9.4212 1.00000
8 -8.7427 1.00000
9 -8.6414 1.00000
10 -8.1356 1.00000
11 -8.1272 1.00000
12 -8.0677 1.00000
13 -7.6036 1.00000
14 -7.4116 1.00000
15 -7.2405 1.00000
16 -7.2388 1.00000
17 -7.1116 1.00000
18 -7.0816 1.00000
19 -6.9637 1.00000
20 -6.9500 1.00000
21 -6.9057 1.00000
22 -6.9031 1.00000
23 -6.8985 1.00000
24 -6.8893 1.00000
25 -6.7388 1.00000
26 -6.7249 1.00000
27 -6.6729 1.00000
28 -6.6384 1.00000
29 -6.5654 1.00000
30 -6.5634 1.00000
31 -6.5249 1.00000
32 -6.5001 1.00000
33 -6.4938 1.00000
34 -6.3957 1.00000
35 -6.3871 1.00000
36 -6.3661 1.00000
37 -6.2863 1.00000
38 -6.2796 1.00000
39 -6.2712 1.00000
40 -6.1743 1.00000
41 -6.1642 1.00000
42 -6.1626 1.00000
43 -6.1387 1.00000
44 -6.1354 1.00000
45 -6.0282 1.00000
46 -6.0251 1.00000
47 -6.0133 1.00000
48 -5.9748 1.00000
49 -5.9314 1.00000
50 -5.9202 1.00000
51 -5.8540 1.00000
52 -5.8527 1.00000
53 -5.8305 1.00000
54 -5.8228 1.00000
55 -5.8028 1.00000
56 -5.8015 1.00000
57 -5.7868 1.00000
58 -5.7764 1.00000
59 -5.7642 1.00000
60 -5.7611 1.00000
61 -5.7578 1.00000
62 -5.7515 1.00000
63 -5.7474 1.00000
64 -5.7443 1.00000
65 -5.6671 1.00000
66 -5.6611 1.00000
67 -5.5957 1.00000
68 -5.5896 1.00000
69 -5.5346 1.00000
70 -5.5117 1.00000
71 -5.4970 1.00000
72 -5.4312 1.00000
73 -5.4183 1.00000
74 -5.4034 1.00000
75 -5.4020 1.00000
76 -5.3382 1.00000
77 -5.3330 1.00000
78 -5.2457 1.00000
79 -5.2128 1.00000
80 -5.1866 1.00000
81 -5.1075 1.00000
82 -5.0910 1.00000
83 -5.0520 1.00000
84 -5.0304 1.00000
85 -5.0116 1.00000
86 -4.9850 1.00000
87 -4.9690 1.00000
88 -4.9034 1.00000
89 -4.8821 1.00000
90 -4.8712 1.00000
91 -4.8552 1.00000
92 -4.8422 1.00000
93 -4.8122 1.00000
94 -4.8045 1.00000
95 -4.7910 1.00000
96 -4.7570 1.00000
97 -4.7265 1.00000
98 -4.6902 1.00000
99 -4.6733 1.00000
100 -4.6336 1.00000
101 -4.6098 1.00000
102 -4.5889 1.00000
103 -4.5784 1.00000
104 -4.5578 1.00000
105 -4.5485 1.00000
106 -4.5302 1.00000
107 -4.5051 1.00000
108 -4.5001 1.00000
109 -4.4383 1.00000
110 -4.4257 1.00000
111 -4.4021 1.00000
112 -4.3942 1.00000
113 -4.3647 1.00000
114 -4.3541 1.00000
115 -4.3127 1.00000
116 -4.3089 1.00000
117 -4.2838 1.00000
118 -4.2638 1.00000
119 -4.1798 1.00000
120 -4.1746 1.00000
121 -4.1604 1.00000
122 -4.1320 1.00000
123 -4.1278 1.00000
124 -4.0660 1.00000
125 -4.0558 1.00000
126 -3.9899 1.00000
127 -3.9778 1.00000
128 -3.9712 1.00000
129 -3.9673 1.00000
130 -3.9529 1.00000
131 -3.9283 1.00000
132 -3.8809 1.00000
133 -3.8690 1.00000
134 -3.8631 1.00000
135 -3.8577 1.00000
136 -3.8517 1.00000
137 -3.8149 1.00000
138 -3.8002 1.00000
139 -3.7897 1.00000
140 -3.7759 1.00000
141 -3.7633 1.00000
142 -3.7492 1.00000
143 -3.7359 1.00000
144 -3.7297 1.00000
145 -3.7083 1.00000
146 -3.6921 1.00000
147 -3.6737 1.00000
148 -3.5979 1.00000
149 -3.5808 1.00000
150 -3.5707 1.00000
151 -3.5576 1.00000
152 -3.5540 1.00000
153 -3.5451 1.00000
154 -3.5355 1.00000
155 -3.5225 1.00000
156 -3.4869 1.00000
157 -3.4754 1.00000
158 -3.4620 1.00000
159 -3.4357 1.00000
160 -3.4311 1.00000
161 -3.4051 1.00000
162 -3.3937 1.00000
163 -3.3609 1.00000
164 -3.3567 1.00000
165 -3.3520 1.00000
166 -3.3432 1.00000
167 -3.3350 1.00000
168 -3.3290 1.00000
169 -3.2997 1.00000
170 -3.2913 1.00000
171 -3.2821 1.00000
172 -3.2357 1.00000
173 -3.2314 1.00000
174 -3.2272 1.00000
175 -3.2141 1.00000
176 -3.1977 1.00000
177 -3.1833 1.00000
178 -3.1762 1.00000
179 -3.1660 1.00000
180 -3.1573 1.00000
181 -3.1482 1.00000
182 -3.1267 1.00000
183 -3.1015 1.00000
184 -3.0693 1.00000
185 -3.0629 1.00000
186 -3.0539 1.00000
187 -3.0338 1.00000
188 -3.0316 1.00000
189 -3.0163 1.00000
190 -3.0106 1.00000
191 -3.0036 1.00000
192 -2.9940 1.00000
193 -2.9902 1.00000
194 -2.9860 1.00000
195 -2.9674 1.00000
196 -2.9634 1.00000
197 -2.9576 1.00000
198 -2.9535 1.00000
199 -2.8864 1.00000
200 -2.8783 1.00000
201 -2.8543 1.00000
202 -2.8029 1.00000
203 -2.7858 1.00000
204 -2.7424 1.00000
205 -2.7137 1.00000
206 -2.7004 1.00000
207 -2.6891 1.00000
208 -2.6781 1.00000
209 -2.6629 1.00000
210 -2.6025 1.00000
211 -2.5784 1.00000
212 -2.5719 1.00000
213 -2.5682 1.00000
214 -2.5611 1.00000
215 -2.5412 1.00000
216 -2.4171 1.00000
217 -2.4084 1.00000
218 -2.4015 1.00000
219 -2.3934 1.00000
220 -2.3629 1.00000
221 -2.3414 1.00000
222 -2.2468 1.00000
223 -2.2380 1.00000
224 -2.2329 1.00000
225 -2.2304 1.00000
226 -2.2222 1.00000
227 -2.2202 1.00000
228 -2.2175 1.00000
229 -2.2123 1.00000
230 -2.1976 1.00000
231 -2.1936 1.00000
232 -2.1723 1.00000
233 -2.1569 1.00000
234 -2.1347 1.00000
235 -2.1233 1.00000
236 -2.1118 1.00000
237 -2.1056 1.00000
238 -2.0302 1.00000
239 -2.0266 1.00000
240 -2.0150 1.00000
241 -2.0068 1.00000
242 -1.9726 1.00000
243 -1.9609 1.00000
244 -1.9280 1.00000
245 -1.8923 1.00000
246 -1.8473 1.00000
247 -1.8226 1.00000
248 -1.7976 1.00000
249 -1.7831 1.00000
250 -1.7739 1.00000
251 -1.7521 1.00000
252 -1.7378 1.00000
253 -1.6712 1.00000
254 -1.6467 1.00000
255 -1.6389 1.00000
256 -1.6149 1.00000
257 -1.5692 1.00000
258 -1.5623 1.00000
259 -1.4798 1.00000
260 -1.4603 1.00000
261 -1.4558 1.00000
262 -1.4394 1.00000
263 -1.4262 1.00000
264 -1.4215 1.00000
265 -1.4125 1.00000
266 -1.3695 1.00000
267 -1.3620 1.00000
268 -1.2883 1.00000
269 -1.2759 1.00000
270 -1.2545 1.00000
271 -1.2499 1.00000
272 -1.2410 1.00000
273 -1.2296 1.00000
274 -1.2009 1.00000
275 -1.1803 1.00000
276 -1.1729 1.00000
277 -1.1677 1.00000
278 -1.1598 1.00000
279 -1.1545 1.00000
280 -1.1467 1.00000
281 -1.1242 1.00000
282 -1.1200 1.00000
283 -1.0927 1.00000
284 -1.0771 1.00000
285 -1.0640 1.00000
286 -1.0394 1.00000
287 -1.0327 1.00000
288 -1.0067 1.00000
289 -0.9962 1.00000
290 -0.9615 1.00000
291 -0.9533 1.00000
292 -0.9113 1.00000
293 -0.8973 1.00000
294 -0.8951 1.00000
295 -0.8916 1.00000
296 -0.8812 1.00000
297 -0.8404 1.00000
298 -0.7394 1.00000
299 -0.7297 1.00000
300 -0.6916 1.00000
301 -0.6820 1.00000
302 -0.6714 1.00000
303 -0.6660 1.00000
304 -0.6431 1.00000
305 -0.6214 1.00000
306 -0.6028 1.00000
307 -0.5651 1.00000
308 -0.5554 1.00000
309 -0.5381 1.00000
310 -0.5075 1.00000
311 -0.4918 1.00000
312 -0.4857 1.00000
313 -0.4724 1.00000
314 -0.4390 1.00000
315 -0.4274 1.00000
316 -0.4216 1.00000
317 -0.3807 1.00000
318 -0.3749 1.00000
319 -0.3679 1.00000
320 -0.3392 1.00000
321 -0.3148 1.00000
322 -0.3002 1.00000
323 -0.2725 1.00000
324 -0.2642 1.00000
325 -0.2501 1.00000
326 -0.2448 1.00000
327 -0.2374 1.00000
328 -0.2294 1.00001
329 -0.2252 1.00002
330 -0.1935 1.00058
331 -0.1869 1.00106
332 -0.1834 1.00145
333 -0.1767 1.00254
334 -0.1689 1.00463
335 -0.1594 1.00884
336 -0.1434 1.02078
337 -0.0744 0.71888
338 -0.0495 0.31171
339 -0.0484 0.29501
340 -0.0444 0.23574
341 0.0052 -0.03414
342 0.0135 -0.02818
343 0.0169 -0.02509
344 0.0190 -0.02309
345 0.0244 -0.01825
346 0.0284 -0.01496
347 0.0531 -0.00292
348 0.0566 -0.00220
349 0.1741 -0.00000
350 0.2122 -0.00000
351 0.2186 -0.00000
352 0.2451 -0.00000
353 0.2501 -0.00000
354 0.2744 -0.00000
355 0.2786 -0.00000
356 0.2883 -0.00000
357 0.3789 -0.00000
358 0.4847 -0.00000
359 0.5958 -0.00000
360 0.6137 -0.00000
361 0.6171 -0.00000
362 0.7127 -0.00000
363 0.7597 -0.00000
364 0.7939 -0.00000
365 0.8084 -0.00000
366 0.8879 -0.00000
367 1.4243 0.00000
368 1.5513 0.00000
369 1.5599 0.00000
370 1.6338 0.00000
371 1.7219 0.00000
372 1.8181 0.00000
373 1.8728 0.00000
374 1.9233 0.00000
375 1.9267 0.00000
376 2.0196 0.00000
377 2.0957 0.00000
378 2.2509 0.00000
379 2.2609 0.00000
380 2.4343 0.00000
381 2.4443 0.00000
382 2.8898 0.00000
383 2.9152 0.00000
384 2.9361 0.00000
385 2.9731 0.00000
386 3.1244 0.00000
387 3.2146 0.00000
388 3.4698 0.00000
389 3.4706 0.00000
390 3.5103 0.00000
391 3.5221 0.00000
392 3.9053 0.00000
393 3.9584 0.00000
394 4.0392 0.00000
395 4.1157 0.00000
396 4.1701 0.00000
397 4.2483 0.00000
398 4.2623 0.00000
399 4.3909 0.00000
400 4.4129 0.00000
401 4.5599 0.00000
402 4.7637 0.00000
403 5.0289 0.00000
404 5.1972 0.00000
405 5.2007 0.00000
406 5.2805 0.00000
407 5.3605 0.00000
408 5.3939 0.00000
409 5.4837 0.00000
410 5.5123 0.00000
411 5.5873 0.00000
412 5.6494 0.00000
413 5.6823 0.00000
414 5.7575 0.00000
415 5.8116 0.00000
416 5.8659 0.00000
417 5.8927 0.00000
418 5.9326 0.00000
419 5.9912 0.00000
420 6.0776 0.00000
421 6.1124 0.00000
422 6.1202 0.00000
423 6.1310 0.00000
424 6.1383 0.00000
425 6.1444 0.00000
426 6.1585 0.00000
427 6.2263 0.00000
428 6.2546 0.00000
429 6.3187 0.00000
430 6.4111 0.00000
431 6.4395 0.00000
432 6.5503 0.00000
433 6.6696 0.00000
434 6.7046 0.00000
435 6.7682 0.00000
436 6.8247 0.00000
437 6.8770 0.00000
438 6.9028 0.00000
439 6.9209 0.00000
440 6.9347 0.00000
441 6.9463 0.00000
442 6.9942 0.00000
443 7.0262 0.00000
444 7.0775 0.00000
445 7.1018 0.00000
446 7.1684 0.00000
447 7.2146 0.00000
448 7.5898 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6586 1.00000
2 -22.5509 1.00000
3 -21.2935 1.00000
4 -20.6371 1.00000
5 -11.0733 1.00000
6 -10.5147 1.00000
7 -9.4211 1.00000
8 -8.7417 1.00000
9 -8.6424 1.00000
10 -8.1351 1.00000
11 -8.1277 1.00000
12 -8.0677 1.00000
13 -7.6015 1.00000
14 -7.4150 1.00000
15 -7.2399 1.00000
16 -7.2386 1.00000
17 -7.1145 1.00000
18 -7.0805 1.00000
19 -6.9625 1.00000
20 -6.9474 1.00000
21 -6.9099 1.00000
22 -6.9039 1.00000
23 -6.8932 1.00000
24 -6.8917 1.00000
25 -6.7276 1.00000
26 -6.7240 1.00000
27 -6.6781 1.00000
28 -6.6464 1.00000
29 -6.5644 1.00000
30 -6.5627 1.00000
31 -6.5187 1.00000
32 -6.4998 1.00000
33 -6.4951 1.00000
34 -6.3962 1.00000
35 -6.3919 1.00000
36 -6.3672 1.00000
37 -6.2859 1.00000
38 -6.2817 1.00000
39 -6.2714 1.00000
40 -6.1764 1.00000
41 -6.1650 1.00000
42 -6.1608 1.00000
43 -6.1378 1.00000
44 -6.1349 1.00000
45 -6.0287 1.00000
46 -6.0249 1.00000
47 -6.0101 1.00000
48 -5.9688 1.00000
49 -5.9266 1.00000
50 -5.9245 1.00000
51 -5.8601 1.00000
52 -5.8527 1.00000
53 -5.8295 1.00000
54 -5.8262 1.00000
55 -5.8070 1.00000
56 -5.8008 1.00000
57 -5.7849 1.00000
58 -5.7723 1.00000
59 -5.7636 1.00000
60 -5.7601 1.00000
61 -5.7572 1.00000
62 -5.7506 1.00000
63 -5.7475 1.00000
64 -5.7444 1.00000
65 -5.6686 1.00000
66 -5.6652 1.00000
67 -5.5947 1.00000
68 -5.5918 1.00000
69 -5.5297 1.00000
70 -5.5134 1.00000
71 -5.4981 1.00000
72 -5.4342 1.00000
73 -5.4179 1.00000
74 -5.4041 1.00000
75 -5.4013 1.00000
76 -5.3382 1.00000
77 -5.3347 1.00000
78 -5.2416 1.00000
79 -5.2175 1.00000
80 -5.1919 1.00000
81 -5.1068 1.00000
82 -5.0882 1.00000
83 -5.0375 1.00000
84 -5.0328 1.00000
85 -5.0145 1.00000
86 -4.9871 1.00000
87 -4.9737 1.00000
88 -4.9096 1.00000
89 -4.8816 1.00000
90 -4.8636 1.00000
91 -4.8573 1.00000
92 -4.8337 1.00000
93 -4.8161 1.00000
94 -4.8004 1.00000
95 -4.7921 1.00000
96 -4.7729 1.00000
97 -4.7109 1.00000
98 -4.6932 1.00000
99 -4.6804 1.00000
100 -4.6346 1.00000
101 -4.6206 1.00000
102 -4.5861 1.00000
103 -4.5757 1.00000
104 -4.5572 1.00000
105 -4.5524 1.00000
106 -4.5328 1.00000
107 -4.5046 1.00000
108 -4.4763 1.00000
109 -4.4355 1.00000
110 -4.4300 1.00000
111 -4.4057 1.00000
112 -4.3896 1.00000
113 -4.3723 1.00000
114 -4.3509 1.00000
115 -4.3144 1.00000
116 -4.3119 1.00000
117 -4.2850 1.00000
118 -4.2595 1.00000
119 -4.1764 1.00000
120 -4.1699 1.00000
121 -4.1633 1.00000
122 -4.1347 1.00000
123 -4.1241 1.00000
124 -4.0722 1.00000
125 -4.0594 1.00000
126 -3.9886 1.00000
127 -3.9794 1.00000
128 -3.9718 1.00000
129 -3.9579 1.00000
130 -3.9353 1.00000
131 -3.9342 1.00000
132 -3.8777 1.00000
133 -3.8691 1.00000
134 -3.8633 1.00000
135 -3.8626 1.00000
136 -3.8536 1.00000
137 -3.8265 1.00000
138 -3.7999 1.00000
139 -3.7917 1.00000
140 -3.7778 1.00000
141 -3.7603 1.00000
142 -3.7444 1.00000
143 -3.7391 1.00000
144 -3.7267 1.00000
145 -3.7052 1.00000
146 -3.6867 1.00000
147 -3.6632 1.00000
148 -3.6015 1.00000
149 -3.5742 1.00000
150 -3.5675 1.00000
151 -3.5619 1.00000
152 -3.5547 1.00000
153 -3.5476 1.00000
154 -3.5293 1.00000
155 -3.5105 1.00000
156 -3.4763 1.00000
157 -3.4699 1.00000
158 -3.4608 1.00000
159 -3.4359 1.00000
160 -3.4274 1.00000
161 -3.4055 1.00000
162 -3.4004 1.00000
163 -3.3678 1.00000
164 -3.3587 1.00000
165 -3.3501 1.00000
166 -3.3450 1.00000
167 -3.3364 1.00000
168 -3.3184 1.00000
169 -3.3056 1.00000
170 -3.2956 1.00000
171 -3.2881 1.00000
172 -3.2395 1.00000
173 -3.2267 1.00000
174 -3.2202 1.00000
175 -3.2095 1.00000
176 -3.2001 1.00000
177 -3.1911 1.00000
178 -3.1732 1.00000
179 -3.1685 1.00000
180 -3.1569 1.00000
181 -3.1522 1.00000
182 -3.1380 1.00000
183 -3.0952 1.00000
184 -3.0765 1.00000
185 -3.0662 1.00000
186 -3.0516 1.00000
187 -3.0387 1.00000
188 -3.0332 1.00000
189 -3.0144 1.00000
190 -3.0111 1.00000
191 -3.0001 1.00000
192 -2.9966 1.00000
193 -2.9902 1.00000
194 -2.9845 1.00000
195 -2.9679 1.00000
196 -2.9636 1.00000
197 -2.9600 1.00000
198 -2.9496 1.00000
199 -2.8991 1.00000
200 -2.8849 1.00000
201 -2.8512 1.00000
202 -2.7958 1.00000
203 -2.7849 1.00000
204 -2.7785 1.00000
205 -2.7079 1.00000
206 -2.7017 1.00000
207 -2.6895 1.00000
208 -2.6814 1.00000
209 -2.6519 1.00000
210 -2.6238 1.00000
211 -2.5796 1.00000
212 -2.5702 1.00000
213 -2.5652 1.00000
214 -2.5521 1.00000
215 -2.5122 1.00000
216 -2.4174 1.00000
217 -2.4061 1.00000
218 -2.4032 1.00000
219 -2.3929 1.00000
220 -2.3837 1.00000
221 -2.3549 1.00000
222 -2.2449 1.00000
223 -2.2396 1.00000
224 -2.2365 1.00000
225 -2.2303 1.00000
226 -2.2287 1.00000
227 -2.2261 1.00000
228 -2.2201 1.00000
229 -2.2121 1.00000
230 -2.1979 1.00000
231 -2.1876 1.00000
232 -2.1682 1.00000
233 -2.1548 1.00000
234 -2.1302 1.00000
235 -2.1221 1.00000
236 -2.1131 1.00000
237 -2.0995 1.00000
238 -2.0310 1.00000
239 -2.0214 1.00000
240 -2.0173 1.00000
241 -2.0133 1.00000
242 -1.9697 1.00000
243 -1.9556 1.00000
244 -1.9159 1.00000
245 -1.8720 1.00000
246 -1.8468 1.00000
247 -1.8215 1.00000
248 -1.8110 1.00000
249 -1.7856 1.00000
250 -1.7677 1.00000
251 -1.7515 1.00000
252 -1.7400 1.00000
253 -1.6689 1.00000
254 -1.6604 1.00000
255 -1.6393 1.00000
256 -1.6264 1.00000
257 -1.5661 1.00000
258 -1.5629 1.00000
259 -1.4772 1.00000
260 -1.4648 1.00000
261 -1.4547 1.00000
262 -1.4382 1.00000
263 -1.4277 1.00000
264 -1.4177 1.00000
265 -1.4023 1.00000
266 -1.3708 1.00000
267 -1.3647 1.00000
268 -1.2840 1.00000
269 -1.2728 1.00000
270 -1.2527 1.00000
271 -1.2479 1.00000
272 -1.2353 1.00000
273 -1.2270 1.00000
274 -1.2004 1.00000
275 -1.1952 1.00000
276 -1.1751 1.00000
277 -1.1700 1.00000
278 -1.1638 1.00000
279 -1.1561 1.00000
280 -1.1511 1.00000
281 -1.1253 1.00000
282 -1.1203 1.00000
283 -1.1001 1.00000
284 -1.0843 1.00000
285 -1.0604 1.00000
286 -1.0470 1.00000
287 -1.0355 1.00000
288 -0.9986 1.00000
289 -0.9875 1.00000
290 -0.9602 1.00000
291 -0.9524 1.00000
292 -0.9123 1.00000
293 -0.8975 1.00000
294 -0.8949 1.00000
295 -0.8912 1.00000
296 -0.8788 1.00000
297 -0.8559 1.00000
298 -0.7415 1.00000
299 -0.7303 1.00000
300 -0.6968 1.00000
301 -0.6832 1.00000
302 -0.6727 1.00000
303 -0.6604 1.00000
304 -0.6340 1.00000
305 -0.6218 1.00000
306 -0.5955 1.00000
307 -0.5673 1.00000
308 -0.5556 1.00000
309 -0.5396 1.00000
310 -0.4995 1.00000
311 -0.4913 1.00000
312 -0.4797 1.00000
313 -0.4739 1.00000
314 -0.4389 1.00000
315 -0.4228 1.00000
316 -0.4187 1.00000
317 -0.3830 1.00000
318 -0.3717 1.00000
319 -0.3681 1.00000
320 -0.3392 1.00000
321 -0.3125 1.00000
322 -0.3036 1.00000
323 -0.2775 1.00000
324 -0.2678 1.00000
325 -0.2460 1.00000
326 -0.2443 1.00000
327 -0.2363 1.00000
328 -0.2285 1.00001
329 -0.2188 1.00004
330 -0.1952 1.00049
331 -0.1854 1.00122
332 -0.1827 1.00154
333 -0.1775 1.00238
334 -0.1650 1.00609
335 -0.1568 1.01037
336 -0.1328 1.03036
337 -0.0729 0.69587
338 -0.0499 0.31862
339 -0.0471 0.27517
340 -0.0446 0.23949
341 0.0058 -0.03386
342 0.0105 -0.03066
343 0.0147 -0.02711
344 0.0205 -0.02176
345 0.0221 -0.02032
346 0.0251 -0.01762
347 0.0536 -0.00280
348 0.0562 -0.00227
349 0.1816 -0.00000
350 0.1972 -0.00000
351 0.2134 -0.00000
352 0.2465 -0.00000
353 0.2531 -0.00000
354 0.2759 -0.00000
355 0.2800 -0.00000
356 0.2886 -0.00000
357 0.3867 -0.00000
358 0.4797 -0.00000
359 0.5948 -0.00000
360 0.6140 -0.00000
361 0.6161 -0.00000
362 0.7250 -0.00000
363 0.7546 -0.00000
364 0.7959 -0.00000
365 0.8149 -0.00000
366 0.8864 -0.00000
367 1.4225 0.00000
368 1.5508 0.00000
369 1.5551 0.00000
370 1.6312 0.00000
371 1.7202 0.00000
372 1.8281 0.00000
373 1.8672 0.00000
374 1.9225 0.00000
375 1.9236 0.00000
376 2.0264 0.00000
377 2.1043 0.00000
378 2.2472 0.00000
379 2.2582 0.00000
380 2.4296 0.00000
381 2.4393 0.00000
382 2.8924 0.00000
383 2.9106 0.00000
384 2.9366 0.00000
385 2.9742 0.00000
386 3.1134 0.00000
387 3.2127 0.00000
388 3.4694 0.00000
389 3.4709 0.00000
390 3.5011 0.00000
391 3.5191 0.00000
392 3.9093 0.00000
393 3.9505 0.00000
394 4.0757 0.00000
395 4.1061 0.00000
396 4.1715 0.00000
397 4.2463 0.00000
398 4.2634 0.00000
399 4.3904 0.00000
400 4.4142 0.00000
401 4.5143 0.00000
402 4.8185 0.00000
403 5.0941 0.00000
404 5.1970 0.00000
405 5.2040 0.00000
406 5.2609 0.00000
407 5.3605 0.00000
408 5.3983 0.00000
409 5.4479 0.00000
410 5.5148 0.00000
411 5.5854 0.00000
412 5.6164 0.00000
413 5.6724 0.00000
414 5.6934 0.00000
415 5.8066 0.00000
416 5.8609 0.00000
417 5.8806 0.00000
418 5.9085 0.00000
419 5.9557 0.00000
420 6.0806 0.00000
421 6.1026 0.00000
422 6.1182 0.00000
423 6.1355 0.00000
424 6.1406 0.00000
425 6.1533 0.00000
426 6.2061 0.00000
427 6.2573 0.00000
428 6.2831 0.00000
429 6.3179 0.00000
430 6.3905 0.00000
431 6.4435 0.00000
432 6.6033 0.00000
433 6.6216 0.00000
434 6.7327 0.00000
435 6.7864 0.00000
436 6.8584 0.00000
437 6.8826 0.00000
438 6.9088 0.00000
439 6.9238 0.00000
440 6.9497 0.00000
441 6.9629 0.00000
442 6.9896 0.00000
443 7.0476 0.00000
444 7.0757 0.00000
445 7.1046 0.00000
446 7.1389 0.00000
447 7.2138 0.00000
448 7.4965 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6585 1.00000
2 -22.5508 1.00000
3 -21.2935 1.00000
4 -20.6372 1.00000
5 -11.0733 1.00000
6 -10.5148 1.00000
7 -9.4212 1.00000
8 -8.7441 1.00000
9 -8.6401 1.00000
10 -8.1336 1.00000
11 -8.1285 1.00000
12 -8.0676 1.00000
13 -7.6045 1.00000
14 -7.4091 1.00000
15 -7.2400 1.00000
16 -7.2376 1.00000
17 -7.1129 1.00000
18 -7.0830 1.00000
19 -6.9640 1.00000
20 -6.9486 1.00000
21 -6.9098 1.00000
22 -6.9063 1.00000
23 -6.9015 1.00000
24 -6.8911 1.00000
25 -6.7400 1.00000
26 -6.7218 1.00000
27 -6.6687 1.00000
28 -6.6328 1.00000
29 -6.5655 1.00000
30 -6.5614 1.00000
31 -6.5267 1.00000
32 -6.4986 1.00000
33 -6.4934 1.00000
34 -6.3976 1.00000
35 -6.3919 1.00000
36 -6.3647 1.00000
37 -6.2834 1.00000
38 -6.2791 1.00000
39 -6.2721 1.00000
40 -6.1752 1.00000
41 -6.1646 1.00000
42 -6.1621 1.00000
43 -6.1391 1.00000
44 -6.1362 1.00000
45 -6.0321 1.00000
46 -6.0261 1.00000
47 -6.0103 1.00000
48 -5.9703 1.00000
49 -5.9275 1.00000
50 -5.9237 1.00000
51 -5.8526 1.00000
52 -5.8477 1.00000
53 -5.8305 1.00000
54 -5.8246 1.00000
55 -5.8059 1.00000
56 -5.8007 1.00000
57 -5.7836 1.00000
58 -5.7751 1.00000
59 -5.7650 1.00000
60 -5.7612 1.00000
61 -5.7559 1.00000
62 -5.7530 1.00000
63 -5.7473 1.00000
64 -5.7430 1.00000
65 -5.6692 1.00000
66 -5.6611 1.00000
67 -5.5978 1.00000
68 -5.5919 1.00000
69 -5.5327 1.00000
70 -5.5158 1.00000
71 -5.5008 1.00000
72 -5.4264 1.00000
73 -5.4174 1.00000
74 -5.4035 1.00000
75 -5.4013 1.00000
76 -5.3406 1.00000
77 -5.3357 1.00000
78 -5.2422 1.00000
79 -5.2123 1.00000
80 -5.1949 1.00000
81 -5.1129 1.00000
82 -5.0944 1.00000
83 -5.0586 1.00000
84 -5.0176 1.00000
85 -5.0058 1.00000
86 -4.9820 1.00000
87 -4.9734 1.00000
88 -4.9029 1.00000
89 -4.8796 1.00000
90 -4.8759 1.00000
91 -4.8515 1.00000
92 -4.8392 1.00000
93 -4.8134 1.00000
94 -4.8042 1.00000
95 -4.7863 1.00000
96 -4.7611 1.00000
97 -4.7293 1.00000
98 -4.6906 1.00000
99 -4.6704 1.00000
100 -4.6294 1.00000
101 -4.6071 1.00000
102 -4.5867 1.00000
103 -4.5803 1.00000
104 -4.5588 1.00000
105 -4.5492 1.00000
106 -4.5298 1.00000
107 -4.5114 1.00000
108 -4.4971 1.00000
109 -4.4365 1.00000
110 -4.4279 1.00000
111 -4.4048 1.00000
112 -4.3989 1.00000
113 -4.3689 1.00000
114 -4.3479 1.00000
115 -4.3146 1.00000
116 -4.3070 1.00000
117 -4.2821 1.00000
118 -4.2579 1.00000
119 -4.1828 1.00000
120 -4.1770 1.00000
121 -4.1679 1.00000
122 -4.1342 1.00000
123 -4.1275 1.00000
124 -4.0619 1.00000
125 -4.0494 1.00000
126 -3.9888 1.00000
127 -3.9798 1.00000
128 -3.9669 1.00000
129 -3.9619 1.00000
130 -3.9359 1.00000
131 -3.9269 1.00000
132 -3.8826 1.00000
133 -3.8678 1.00000
134 -3.8637 1.00000
135 -3.8610 1.00000
136 -3.8518 1.00000
137 -3.8141 1.00000
138 -3.7991 1.00000
139 -3.7920 1.00000
140 -3.7850 1.00000
141 -3.7633 1.00000
142 -3.7492 1.00000
143 -3.7429 1.00000
144 -3.7290 1.00000
145 -3.7099 1.00000
146 -3.6883 1.00000
147 -3.6756 1.00000
148 -3.5982 1.00000
149 -3.5739 1.00000
150 -3.5666 1.00000
151 -3.5582 1.00000
152 -3.5521 1.00000
153 -3.5464 1.00000
154 -3.5270 1.00000
155 -3.5111 1.00000
156 -3.4760 1.00000
157 -3.4735 1.00000
158 -3.4584 1.00000
159 -3.4397 1.00000
160 -3.4354 1.00000
161 -3.4085 1.00000
162 -3.3915 1.00000
163 -3.3683 1.00000
164 -3.3619 1.00000
165 -3.3527 1.00000
166 -3.3468 1.00000
167 -3.3378 1.00000
168 -3.3268 1.00000
169 -3.3149 1.00000
170 -3.2946 1.00000
171 -3.2871 1.00000
172 -3.2400 1.00000
173 -3.2279 1.00000
174 -3.2231 1.00000
175 -3.2097 1.00000
176 -3.1993 1.00000
177 -3.1898 1.00000
178 -3.1811 1.00000
179 -3.1684 1.00000
180 -3.1588 1.00000
181 -3.1521 1.00000
182 -3.1350 1.00000
183 -3.0944 1.00000
184 -3.0783 1.00000
185 -3.0671 1.00000
186 -3.0441 1.00000
187 -3.0381 1.00000
188 -3.0315 1.00000
189 -3.0195 1.00000
190 -3.0058 1.00000
191 -2.9992 1.00000
192 -2.9916 1.00000
193 -2.9813 1.00000
194 -2.9751 1.00000
195 -2.9662 1.00000
196 -2.9644 1.00000
197 -2.9590 1.00000
198 -2.9469 1.00000
199 -2.8983 1.00000
200 -2.8837 1.00000
201 -2.8505 1.00000
202 -2.7999 1.00000
203 -2.7825 1.00000
204 -2.7650 1.00000
205 -2.7114 1.00000
206 -2.7033 1.00000
207 -2.6885 1.00000
208 -2.6775 1.00000
209 -2.6634 1.00000
210 -2.6294 1.00000
211 -2.5800 1.00000
212 -2.5783 1.00000
213 -2.5682 1.00000
214 -2.5522 1.00000
215 -2.5285 1.00000
216 -2.4138 1.00000
217 -2.4112 1.00000
218 -2.3998 1.00000
219 -2.3964 1.00000
220 -2.3713 1.00000
221 -2.3481 1.00000
222 -2.2460 1.00000
223 -2.2386 1.00000
224 -2.2321 1.00000
225 -2.2280 1.00000
226 -2.2240 1.00000
227 -2.2223 1.00000
228 -2.2190 1.00000
229 -2.2125 1.00000
230 -2.2020 1.00000
231 -2.1905 1.00000
232 -2.1677 1.00000
233 -2.1536 1.00000
234 -2.1253 1.00000
235 -2.1235 1.00000
236 -2.1080 1.00000
237 -2.0994 1.00000
238 -2.0304 1.00000
239 -2.0235 1.00000
240 -2.0185 1.00000
241 -2.0039 1.00000
242 -1.9697 1.00000
243 -1.9520 1.00000
244 -1.9339 1.00000
245 -1.8697 1.00000
246 -1.8493 1.00000
247 -1.8183 1.00000
248 -1.8071 1.00000
249 -1.7774 1.00000
250 -1.7640 1.00000
251 -1.7619 1.00000
252 -1.7451 1.00000
253 -1.6666 1.00000
254 -1.6601 1.00000
255 -1.6327 1.00000
256 -1.6304 1.00000
257 -1.5640 1.00000
258 -1.5609 1.00000
259 -1.4859 1.00000
260 -1.4648 1.00000
261 -1.4612 1.00000
262 -1.4354 1.00000
263 -1.4343 1.00000
264 -1.4162 1.00000
265 -1.4055 1.00000
266 -1.3718 1.00000
267 -1.3512 1.00000
268 -1.2840 1.00000
269 -1.2662 1.00000
270 -1.2579 1.00000
271 -1.2506 1.00000
272 -1.2399 1.00000
273 -1.2327 1.00000
274 -1.1964 1.00000
275 -1.1912 1.00000
276 -1.1719 1.00000
277 -1.1651 1.00000
278 -1.1608 1.00000
279 -1.1486 1.00000
280 -1.1458 1.00000
281 -1.1243 1.00000
282 -1.1202 1.00000
283 -1.0964 1.00000
284 -1.0883 1.00000
285 -1.0584 1.00000
286 -1.0468 1.00000
287 -1.0315 1.00000
288 -1.0127 1.00000
289 -0.9973 1.00000
290 -0.9593 1.00000
291 -0.9556 1.00000
292 -0.9070 1.00000
293 -0.8974 1.00000
294 -0.8931 1.00000
295 -0.8910 1.00000
296 -0.8699 1.00000
297 -0.8528 1.00000
298 -0.7370 1.00000
299 -0.7265 1.00000
300 -0.7170 1.00000
301 -0.6850 1.00000
302 -0.6757 1.00000
303 -0.6671 1.00000
304 -0.6230 1.00000
305 -0.6219 1.00000
306 -0.5997 1.00000
307 -0.5649 1.00000
308 -0.5547 1.00000
309 -0.5383 1.00000
310 -0.4985 1.00000
311 -0.4903 1.00000
312 -0.4869 1.00000
313 -0.4667 1.00000
314 -0.4385 1.00000
315 -0.4277 1.00000
316 -0.4263 1.00000
317 -0.3804 1.00000
318 -0.3735 1.00000
319 -0.3686 1.00000
320 -0.3403 1.00000
321 -0.3164 1.00000
322 -0.3004 1.00000
323 -0.2748 1.00000
324 -0.2656 1.00000
325 -0.2538 1.00000
326 -0.2474 1.00000
327 -0.2353 1.00000
328 -0.2282 1.00001
329 -0.2231 1.00002
330 -0.1925 1.00063
331 -0.1888 1.00090
332 -0.1817 1.00167
333 -0.1772 1.00244
334 -0.1733 1.00332
335 -0.1505 1.01480
336 -0.1418 1.02224
337 -0.0680 0.61812
338 -0.0529 0.36657
339 -0.0425 0.21008
340 -0.0394 0.17039
341 0.0110 -0.03027
342 0.0153 -0.02649
343 0.0199 -0.02230
344 0.0222 -0.02018
345 0.0256 -0.01719
346 0.0302 -0.01360
347 0.0549 -0.00251
348 0.0562 -0.00227
349 0.1995 -0.00000
350 0.2101 -0.00000
351 0.2148 -0.00000
352 0.2378 -0.00000
353 0.2427 -0.00000
354 0.2681 -0.00000
355 0.2747 -0.00000
356 0.2883 -0.00000
357 0.3927 -0.00000
358 0.4694 -0.00000
359 0.6029 -0.00000
360 0.6144 -0.00000
361 0.6163 -0.00000
362 0.7312 -0.00000
363 0.7460 -0.00000
364 0.8001 -0.00000
365 0.8060 -0.00000
366 0.8719 -0.00000
367 1.4229 0.00000
368 1.5533 0.00000
369 1.5607 0.00000
370 1.6130 0.00000
371 1.7325 0.00000
372 1.8357 0.00000
373 1.8670 0.00000
374 1.9212 0.00000
375 1.9244 0.00000
376 2.0430 0.00000
377 2.0925 0.00000
378 2.2438 0.00000
379 2.2524 0.00000
380 2.4278 0.00000
381 2.4371 0.00000
382 2.8985 0.00000
383 2.9181 0.00000
384 2.9386 0.00000
385 2.9566 0.00000
386 3.0974 0.00000
387 3.2348 0.00000
388 3.4682 0.00000
389 3.4727 0.00000
390 3.4891 0.00000
391 3.5273 0.00000
392 3.9248 0.00000
393 3.9603 0.00000
394 4.0458 0.00000
395 4.0896 0.00000
396 4.1775 0.00000
397 4.2387 0.00000
398 4.2532 0.00000
399 4.3993 0.00000
400 4.4126 0.00000
401 4.5024 0.00000
402 4.8472 0.00000
403 5.0900 0.00000
404 5.1965 0.00000
405 5.2027 0.00000
406 5.2455 0.00000
407 5.3527 0.00000
408 5.4201 0.00000
409 5.4979 0.00000
410 5.5165 0.00000
411 5.5639 0.00000
412 5.6118 0.00000
413 5.6490 0.00000
414 5.7076 0.00000
415 5.8234 0.00000
416 5.8638 0.00000
417 5.9131 0.00000
418 5.9213 0.00000
419 5.9575 0.00000
420 6.0630 0.00000
421 6.0865 0.00000
422 6.1196 0.00000
423 6.1357 0.00000
424 6.1379 0.00000
425 6.1512 0.00000
426 6.1697 0.00000
427 6.2061 0.00000
428 6.2568 0.00000
429 6.3039 0.00000
430 6.4095 0.00000
431 6.4559 0.00000
432 6.5948 0.00000
433 6.6550 0.00000
434 6.7513 0.00000
435 6.8019 0.00000
436 6.8400 0.00000
437 6.8795 0.00000
438 6.8957 0.00000
439 6.9120 0.00000
440 6.9291 0.00000
441 6.9545 0.00000
442 7.0187 0.00000
443 7.0661 0.00000
444 7.0793 0.00000
445 7.1215 0.00000
446 7.1794 0.00000
447 7.2832 0.00000
448 7.6369 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6586 1.00000
2 -22.5509 1.00000
3 -21.2936 1.00000
4 -20.6372 1.00000
5 -11.0734 1.00000
6 -10.5148 1.00000
7 -8.9664 1.00000
8 -8.9541 1.00000
9 -8.9496 1.00000
10 -8.6412 1.00000
11 -7.7000 1.00000
12 -7.6158 1.00000
13 -7.6072 1.00000
14 -7.5211 1.00000
15 -7.2593 1.00000
16 -7.2560 1.00000
17 -7.2529 1.00000
18 -7.0823 1.00000
19 -6.9559 1.00000
20 -6.8032 1.00000
21 -6.7884 1.00000
22 -6.7843 1.00000
23 -6.7813 1.00000
24 -6.7787 1.00000
25 -6.7758 1.00000
26 -6.6519 1.00000
27 -6.5320 1.00000
28 -6.5083 1.00000
29 -6.4993 1.00000
30 -6.4766 1.00000
31 -6.4729 1.00000
32 -6.4699 1.00000
33 -6.4239 1.00000
34 -6.4205 1.00000
35 -6.4180 1.00000
36 -6.4157 1.00000
37 -6.4115 1.00000
38 -6.4081 1.00000
39 -6.2856 1.00000
40 -6.2734 1.00000
41 -6.2719 1.00000
42 -6.2680 1.00000
43 -6.2641 1.00000
44 -6.2631 1.00000
45 -6.2218 1.00000
46 -6.2172 1.00000
47 -6.2141 1.00000
48 -5.9794 1.00000
49 -5.9763 1.00000
50 -5.9731 1.00000
51 -5.9708 1.00000
52 -5.9680 1.00000
53 -5.9668 1.00000
54 -5.8528 1.00000
55 -5.8479 1.00000
56 -5.8439 1.00000
57 -5.7959 1.00000
58 -5.7816 1.00000
59 -5.7759 1.00000
60 -5.7738 1.00000
61 -5.7712 1.00000
62 -5.7676 1.00000
63 -5.5041 1.00000
64 -5.4972 1.00000
65 -5.4885 1.00000
66 -5.4826 1.00000
67 -5.4753 1.00000
68 -5.4704 1.00000
69 -5.4685 1.00000
70 -5.4667 1.00000
71 -5.4604 1.00000
72 -5.4487 1.00000
73 -5.4343 1.00000
74 -5.4301 1.00000
75 -5.3474 1.00000
76 -5.3413 1.00000
77 -5.3320 1.00000
78 -5.3275 1.00000
79 -5.3247 1.00000
80 -5.3229 1.00000
81 -5.2526 1.00000
82 -5.2157 1.00000
83 -5.2039 1.00000
84 -5.1637 1.00000
85 -5.0346 1.00000
86 -4.9851 1.00000
87 -4.9700 1.00000
88 -4.9200 1.00000
89 -4.8688 1.00000
90 -4.8569 1.00000
91 -4.8533 1.00000
92 -4.8512 1.00000
93 -4.8466 1.00000
94 -4.8412 1.00000
95 -4.8336 1.00000
96 -4.8285 1.00000
97 -4.8236 1.00000
98 -4.8025 1.00000
99 -4.7120 1.00000
100 -4.7058 1.00000
101 -4.7030 1.00000
102 -4.6768 1.00000
103 -4.5877 1.00000
104 -4.5206 1.00000
105 -4.5169 1.00000
106 -4.5079 1.00000
107 -4.5025 1.00000
108 -4.4980 1.00000
109 -4.4850 1.00000
110 -4.4672 1.00000
111 -4.3608 1.00000
112 -4.3572 1.00000
113 -4.3546 1.00000
114 -4.2914 1.00000
115 -4.2371 1.00000
116 -4.2329 1.00000
117 -4.2167 1.00000
118 -4.1439 1.00000
119 -4.1347 1.00000
120 -4.1326 1.00000
121 -4.1289 1.00000
122 -4.1244 1.00000
123 -4.1233 1.00000
124 -4.1192 1.00000
125 -4.1165 1.00000
126 -4.1117 1.00000
127 -4.1078 1.00000
128 -4.1006 1.00000
129 -4.0832 1.00000
130 -3.9069 1.00000
131 -3.8380 1.00000
132 -3.8318 1.00000
133 -3.8207 1.00000
134 -3.8053 1.00000
135 -3.8025 1.00000
136 -3.7964 1.00000
137 -3.7931 1.00000
138 -3.7643 1.00000
139 -3.7504 1.00000
140 -3.7315 1.00000
141 -3.7273 1.00000
142 -3.6682 1.00000
143 -3.6649 1.00000
144 -3.6568 1.00000
145 -3.6513 1.00000
146 -3.6486 1.00000
147 -3.6450 1.00000
148 -3.6162 1.00000
149 -3.5624 1.00000
150 -3.5575 1.00000
151 -3.5523 1.00000
152 -3.5492 1.00000
153 -3.5466 1.00000
154 -3.5454 1.00000
155 -3.5364 1.00000
156 -3.5208 1.00000
157 -3.5027 1.00000
158 -3.4882 1.00000
159 -3.4825 1.00000
160 -3.4708 1.00000
161 -3.4640 1.00000
162 -3.4565 1.00000
163 -3.4290 1.00000
164 -3.4104 1.00000
165 -3.4049 1.00000
166 -3.3505 1.00000
167 -3.3445 1.00000
168 -3.3322 1.00000
169 -3.3045 1.00000
170 -3.2735 1.00000
171 -3.2680 1.00000
172 -3.2631 1.00000
173 -3.2610 1.00000
174 -3.2561 1.00000
175 -3.2519 1.00000
176 -3.2491 1.00000
177 -3.2448 1.00000
178 -3.2264 1.00000
179 -3.2186 1.00000
180 -3.2136 1.00000
181 -3.1888 1.00000
182 -3.1755 1.00000
183 -3.1737 1.00000
184 -3.1646 1.00000
185 -3.1211 1.00000
186 -3.1184 1.00000
187 -3.1076 1.00000
188 -3.0893 1.00000
189 -3.0832 1.00000
190 -3.0710 1.00000
191 -3.0249 1.00000
192 -3.0049 1.00000
193 -2.9513 1.00000
194 -2.9433 1.00000
195 -2.9359 1.00000
196 -2.9331 1.00000
197 -2.9201 1.00000
198 -2.8874 1.00000
199 -2.8281 1.00000
200 -2.8241 1.00000
201 -2.8205 1.00000
202 -2.8173 1.00000
203 -2.7933 1.00000
204 -2.7777 1.00000
205 -2.7535 1.00000
206 -2.7121 1.00000
207 -2.6812 1.00000
208 -2.6691 1.00000
209 -2.6446 1.00000
210 -2.6390 1.00000
211 -2.5404 1.00000
212 -2.5281 1.00000
213 -2.5213 1.00000
214 -2.2770 1.00000
215 -2.2683 1.00000
216 -2.2627 1.00000
217 -2.1953 1.00000
218 -2.1885 1.00000
219 -2.1828 1.00000
220 -2.1787 1.00000
221 -2.1766 1.00000
222 -2.1719 1.00000
223 -2.1499 1.00000
224 -2.1434 1.00000
225 -2.1396 1.00000
226 -2.1016 1.00000
227 -2.0871 1.00000
228 -2.0830 1.00000
229 -2.0711 1.00000
230 -2.0472 1.00000
231 -2.0368 1.00000
232 -2.0303 1.00000
233 -2.0277 1.00000
234 -2.0220 1.00000
235 -2.0136 1.00000
236 -1.9995 1.00000
237 -1.9916 1.00000
238 -1.9876 1.00000
239 -1.9275 1.00000
240 -1.9124 1.00000
241 -1.9056 1.00000
242 -1.9007 1.00000
243 -1.8853 1.00000
244 -1.8808 1.00000
245 -1.8701 1.00000
246 -1.8492 1.00000
247 -1.7930 1.00000
248 -1.7690 1.00000
249 -1.7639 1.00000
250 -1.7589 1.00000
251 -1.7553 1.00000
252 -1.7426 1.00000
253 -1.7369 1.00000
254 -1.7293 1.00000
255 -1.7146 1.00000
256 -1.7039 1.00000
257 -1.6924 1.00000
258 -1.6671 1.00000
259 -1.6653 1.00000
260 -1.6525 1.00000
261 -1.6124 1.00000
262 -1.4381 1.00000
263 -1.4217 1.00000
264 -1.3695 1.00000
265 -1.3219 1.00000
266 -1.3119 1.00000
267 -1.3046 1.00000
268 -1.2668 1.00000
269 -1.2586 1.00000
270 -1.2530 1.00000
271 -1.2518 1.00000
272 -1.2396 1.00000
273 -1.2270 1.00000
274 -1.1577 1.00000
275 -1.1463 1.00000
276 -1.1265 1.00000
277 -1.0495 1.00000
278 -1.0458 1.00000
279 -1.0428 1.00000
280 -1.0399 1.00000
281 -1.0361 1.00000
282 -1.0351 1.00000
283 -1.0200 1.00000
284 -1.0089 1.00000
285 -0.9848 1.00000
286 -0.9264 1.00000
287 -0.9086 1.00000
288 -0.8960 1.00000
289 -0.8870 1.00000
290 -0.8824 1.00000
291 -0.8796 1.00000
292 -0.8756 1.00000
293 -0.8722 1.00000
294 -0.8698 1.00000
295 -0.8649 1.00000
296 -0.8499 1.00000
297 -0.8403 1.00000
298 -0.8377 1.00000
299 -0.8260 1.00000
300 -0.8242 1.00000
301 -0.7795 1.00000
302 -0.7510 1.00000
303 -0.7050 1.00000
304 -0.6608 1.00000
305 -0.5925 1.00000
306 -0.5845 1.00000
307 -0.5813 1.00000
308 -0.5718 1.00000
309 -0.5664 1.00000
310 -0.5473 1.00000
311 -0.4728 1.00000
312 -0.4680 1.00000
313 -0.4646 1.00000
314 -0.3995 1.00000
315 -0.3954 1.00000
316 -0.3910 1.00000
317 -0.3871 1.00000
318 -0.3747 1.00000
319 -0.3691 1.00000
320 -0.3606 1.00000
321 -0.3574 1.00000
322 -0.3373 1.00000
323 -0.2983 1.00000
324 -0.2943 1.00000
325 -0.2909 1.00000
326 -0.2867 1.00000
327 -0.2829 1.00000
328 -0.2698 1.00000
329 -0.2501 1.00000
330 -0.2415 1.00000
331 -0.2405 1.00000
332 -0.2319 1.00001
333 -0.2306 1.00001
334 -0.2265 1.00001
335 -0.2251 1.00002
336 -0.2212 1.00003
337 -0.2149 1.00006
338 -0.2131 1.00007
339 -0.1969 1.00041
340 -0.1889 1.00088
341 -0.1809 1.00179
342 -0.1748 1.00295
343 -0.1065 1.01341
344 0.0514 -0.00333
345 0.0547 -0.00256
346 0.0578 -0.00198
347 0.0621 -0.00138
348 0.0658 -0.00098
349 0.0806 -0.00023
350 0.1046 -0.00001
351 0.1089 -0.00001
352 0.1130 -0.00000
353 0.3736 -0.00000
354 0.3865 -0.00000
355 0.3947 -0.00000
356 0.4000 -0.00000
357 0.4037 -0.00000
358 0.4080 -0.00000
359 0.4138 -0.00000
360 0.6192 -0.00000
361 0.6230 -0.00000
362 0.6286 -0.00000
363 0.6347 -0.00000
364 0.6361 -0.00000
365 0.6380 -0.00000
366 0.7346 -0.00000
367 0.7784 -0.00000
368 0.7963 -0.00000
369 1.1490 -0.00000
370 1.1632 -0.00000
371 1.2673 -0.00000
372 1.6426 0.00000
373 1.6662 0.00000
374 1.6720 0.00000
375 1.6795 0.00000
376 1.7377 0.00000
377 1.7830 0.00000
378 2.6616 0.00000
379 2.6999 0.00000
380 2.7447 0.00000
381 2.8231 0.00000
382 2.8701 0.00000
383 2.9425 0.00000
384 3.2389 0.00000
385 3.2420 0.00000
386 3.2500 0.00000
387 3.7097 0.00000
388 3.7199 0.00000
389 3.7252 0.00000
390 3.8979 0.00000
391 3.9365 0.00000
392 3.9506 0.00000
393 3.9619 0.00000
394 3.9867 0.00000
395 4.0566 0.00000
396 4.1742 0.00000
397 4.1892 0.00000
398 4.2082 0.00000
399 4.5087 0.00000
400 4.5864 0.00000
401 4.5925 0.00000
402 4.6093 0.00000
403 4.8409 0.00000
404 4.8597 0.00000
405 4.8906 0.00000
406 4.8982 0.00000
407 4.9729 0.00000
408 5.2802 0.00000
409 5.3153 0.00000
410 5.4116 0.00000
411 5.4833 0.00000
412 5.5637 0.00000
413 5.6554 0.00000
414 5.7789 0.00000
415 5.8217 0.00000
416 5.8899 0.00000
417 5.9644 0.00000
418 6.0104 0.00000
419 6.0414 0.00000
420 6.0604 0.00000
421 6.1032 0.00000
422 6.1362 0.00000
423 6.1691 0.00000
424 6.1771 0.00000
425 6.2226 0.00000
426 6.3211 0.00000
427 6.3898 0.00000
428 6.4404 0.00000
429 6.5352 0.00000
430 6.5700 0.00000
431 6.5925 0.00000
432 6.6049 0.00000
433 6.6229 0.00000
434 6.6645 0.00000
435 6.6873 0.00000
436 6.7678 0.00000
437 6.7891 0.00000
438 6.8104 0.00000
439 6.9438 0.00000
440 7.0735 0.00000
441 7.1330 0.00000
442 7.1703 0.00000
443 7.2621 0.00000
444 7.3766 0.00000
445 7.4582 0.00000
446 7.6546 0.00000
447 7.9460 0.00000
448 7.9548 0.00000
--------------------------------------------------------------------------------------------------------
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
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.631 -0.000 0.000 -0.011 0.000 -6.730 -0.000 0.000
-0.000 -6.513 0.000 0.000 -0.011 -0.000 -6.615 0.000
0.000 0.000 -6.505 0.000 0.001 0.000 0.000 -6.608
-0.011 0.000 0.000 -6.515 0.000 -0.011 0.000 0.000
0.000 -0.011 0.001 0.000 -6.631 0.000 -0.011 0.001
-6.730 -0.000 0.000 -0.011 0.000 -6.813 -0.000 0.000
-0.000 -6.615 0.000 0.000 -0.011 -0.000 -6.701 0.000
0.000 0.000 -6.608 0.000 0.001 0.000 0.000 -6.694
-0.011 0.000 0.000 -6.617 0.000 -0.011 0.000 0.000
0.000 -0.011 0.001 0.000 -6.730 0.000 -0.011 0.001
0.000 -0.000 -0.036 0.000 0.000 0.000 -0.000 -0.036
0.000 -0.000 -0.054 0.000 0.000 0.000 -0.000 -0.053
-0.000 -0.002 0.000 0.000 0.001 -0.000 -0.002 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 -0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.631 -0.000 0.000 -0.011 0.000 -6.730 -0.000 0.000
-0.000 -6.513 0.000 0.000 -0.011 -0.000 -6.615 0.000
0.000 0.000 -6.505 0.000 0.001 0.000 0.000 -6.608
-0.011 0.000 0.000 -6.515 0.000 -0.011 0.000 0.000
0.000 -0.011 0.001 0.000 -6.631 0.000 -0.011 0.001
-6.730 -0.000 0.000 -0.011 0.000 -6.813 -0.000 0.000
-0.000 -6.615 0.000 0.000 -0.011 -0.000 -6.701 0.000
0.000 0.000 -6.608 0.000 0.001 0.000 0.000 -6.694
-0.011 0.000 0.000 -6.617 0.000 -0.011 0.000 0.000
0.000 -0.011 0.001 0.000 -6.730 0.000 -0.011 0.001
0.000 -0.000 -0.036 0.000 0.000 0.000 -0.000 -0.036
0.000 -0.000 -0.054 0.000 0.000 0.000 -0.000 -0.053
-0.000 -0.002 0.000 0.000 0.001 -0.000 -0.002 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 -0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.144 -0.000 0.004 -0.229 0.005 -2.109 -0.001 -0.002 0.051 -0.003 -0.001 0.000 0.001 -0.001 -0.050 -0.000
-0.000 4.020 0.002 0.006 -0.223 -0.001 -2.210 -0.001 -0.005 0.053 0.003 -0.000 -0.263 -0.001 -0.001 0.015
0.004 0.002 4.323 0.006 0.003 -0.002 -0.001 -2.743 -0.005 -0.001 0.862 -0.142 0.001 -0.325 -0.001 -0.000
-0.229 0.006 0.006 4.002 0.005 0.059 -0.005 -0.005 -2.199 -0.004 -0.004 0.000 -0.000 -0.001 -0.263 0.000
0.005 -0.223 0.003 0.005 3.141 -0.003 0.045 -0.001 -0.004 -2.108 -0.003 0.001 -0.048 -0.001 0.000 0.003
-2.109 -0.001 -0.002 0.059 -0.003 2.705 0.003 0.001 0.068 0.002 0.001 -0.000 -0.001 0.000 0.050 0.000
-0.001 -2.210 -0.001 -0.005 0.045 0.003 2.230 0.001 0.004 0.074 -0.003 0.000 0.249 0.001 0.001 -0.017
-0.002 -0.001 -2.743 -0.005 -0.001 0.001 0.001 2.937 0.005 0.000 -0.749 0.099 -0.001 0.378 0.001 0.000
0.051 -0.005 -0.005 -2.199 -0.004 0.068 0.004 0.005 2.224 0.004 0.004 -0.001 0.000 0.001 0.249 -0.000
-0.003 0.053 -0.001 -0.004 -2.108 0.002 0.074 0.000 0.004 2.707 0.002 -0.000 0.047 0.001 -0.000 -0.003
-0.001 0.003 0.862 -0.004 -0.003 0.001 -0.003 -0.749 0.004 0.002 2.313 -0.468 0.001 0.187 -0.000 -0.000
0.000 -0.000 -0.142 0.000 0.001 -0.000 0.000 0.099 -0.001 -0.000 -0.468 0.118 -0.000 -0.068 0.000 0.000
0.001 -0.263 0.001 -0.000 -0.048 -0.001 0.249 -0.001 0.000 0.047 0.001 -0.000 0.279 -0.000 0.000 -0.014
-0.001 -0.001 -0.325 -0.001 -0.001 0.000 0.001 0.378 0.001 0.001 0.187 -0.068 -0.000 0.153 0.000 0.000
-0.050 -0.001 -0.001 -0.263 0.000 0.050 0.001 0.001 0.249 -0.000 -0.000 0.000 0.000 0.000 0.279 -0.000
-0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 0.000 -0.000 0.001
0.000 -0.000 0.007 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000
0.003 0.000 0.000 0.015 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 -0.000 -0.014 0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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) -37.72722
E6 (eV) : -19.9492
E8 (eV) : -17.7780
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 388774.30891387956.03637************ -375.77171 -10.54957 136.32956
Hartree399035.66609398364.36772************ -232.34347 -4.67399 136.79937
E(xc) -2990.67053 -2991.19691 -3010.47556 -0.52944 0.03705 -0.02250
Local ************************805724.23632 587.88368 21.26813 -268.00063
n-local 306.60097 306.28533 242.57006 -1.04779 -0.33884 -0.77680
augment 3335.67255 3336.31270 3451.97511 0.80011 -0.90560 -0.60009
Kinetic 9848.96625 9850.61159 10187.77199 22.70222 -6.46002 -4.60990
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69051 -39.62325 -26.69458 0.02123 0.00746 -0.02747
-------------------------------------------------------------------------------------
Total -67.24442 -64.80561 4.02145 1.71483 -1.61537 -0.90845
in kB -34.83644 -33.57300 2.08334 0.88838 -0.83685 -0.47063
external pressure = -22.11 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
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.542E+00 0.394E+00 0.287E+04 0.532E+00 -.380E+00 -.287E+04 0.628E-02 -.141E-01 -.982E+00 -.479E-03 0.183E-04 -.744E-02
-.234E+00 -.647E+00 0.287E+04 0.218E+00 0.658E+00 -.287E+04 0.149E-01 -.704E-02 -.100E+01 -.134E-02 -.611E-04 -.813E-02
-.390E+00 -.339E+00 0.287E+04 0.396E+00 0.351E+00 -.287E+04 -.304E-02 -.591E-02 -.100E+01 -.106E-02 0.723E-03 -.742E-02
0.432E+00 -.914E+00 0.287E+04 -.421E+00 0.940E+00 -.287E+04 -.149E-01 -.264E-01 -.102E+01 -.345E-03 -.254E-03 -.750E-02
0.357E+00 0.212E+00 0.287E+04 -.360E+00 -.252E+00 -.287E+04 0.677E-02 0.416E-01 -.101E+01 0.653E-04 -.688E-03 -.655E-02
-.659E+00 -.148E+00 0.287E+04 0.640E+00 0.132E+00 -.287E+04 0.240E-01 0.141E-01 -.105E+01 0.523E-03 -.831E-03 -.715E-02
-.799E+00 0.758E+00 0.287E+04 0.806E+00 -.767E+00 -.287E+04 -.475E-02 0.122E-01 -.104E+01 -.642E-04 -.180E-03 -.692E-02
0.325E+00 0.147E+00 0.287E+04 -.342E+00 -.133E+00 -.287E+04 0.290E-01 -.832E-02 -.101E+01 -.101E-02 -.854E-03 -.755E-02
0.143E+00 -.526E+00 0.287E+04 -.135E+00 0.555E+00 -.287E+04 -.102E-01 -.290E-01 -.104E+01 0.143E-02 -.475E-03 -.764E-02
0.524E+00 0.188E+00 0.287E+04 -.537E+00 -.155E+00 -.287E+04 0.401E-02 -.339E-01 -.101E+01 0.120E-02 0.133E-03 -.706E-02
-.408E+00 -.339E+00 0.287E+04 0.393E+00 0.342E+00 -.287E+04 0.149E-01 -.343E-02 -.102E+01 0.247E-03 -.186E-03 -.835E-02
0.336E+00 -.573E+00 0.287E+04 -.341E+00 0.598E+00 -.287E+04 0.706E-02 -.215E-01 -.103E+01 0.333E-03 0.105E-02 -.716E-02
-.252E+00 0.402E+00 0.287E+04 0.283E+00 -.418E+00 -.287E+04 -.321E-01 0.137E-01 -.104E+01 0.102E-02 -.740E-04 -.804E-02
-.185E+00 0.678E+00 0.287E+04 0.193E+00 -.683E+00 -.287E+04 -.818E-02 0.355E-02 -.993E+00 0.138E-03 0.119E-02 -.774E-02
0.447E+00 0.636E+00 0.287E+04 -.427E+00 -.652E+00 -.287E+04 -.284E-01 0.133E-01 -.993E+00 -.536E-03 -.232E-03 -.844E-02
0.712E+00 0.455E+00 0.287E+04 -.732E+00 -.462E+00 -.287E+04 0.161E-01 0.338E-02 -.964E+00 -.145E-03 0.728E-03 -.728E-02
0.135E+01 -.207E+01 0.106E+04 -.136E+01 0.206E+01 -.106E+04 0.737E-02 0.127E-01 -.414E+00 0.832E-03 -.190E-02 -.233E-01
-.119E+01 0.373E+00 0.107E+04 0.122E+01 -.365E+00 -.107E+04 -.443E-01 -.757E-02 -.398E+00 0.477E-03 -.125E-02 -.219E-01
-.285E+01 -.282E+01 0.106E+04 0.285E+01 0.284E+01 -.106E+04 0.884E-02 -.181E-01 -.452E+00 -.920E-03 -.104E-02 -.241E-01
0.579E+01 0.128E+01 0.106E+04 -.577E+01 -.129E+01 -.106E+04 -.337E-01 -.332E-02 -.419E+00 -.352E-03 -.285E-04 -.221E-01
-.159E+00 0.178E+01 0.106E+04 0.131E+00 -.177E+01 -.106E+04 0.395E-01 -.166E-01 -.402E+00 -.774E-03 -.456E-03 -.248E-01
0.419E+01 0.578E+01 0.106E+04 -.412E+01 -.573E+01 -.106E+04 -.453E-01 -.503E-01 -.464E+00 -.179E-02 0.120E-02 -.235E-01
0.266E+00 -.117E+01 0.107E+04 -.251E+00 0.123E+01 -.107E+04 -.839E-02 -.670E-01 -.356E+00 -.154E-02 -.133E-05 -.249E-01
0.184E+01 0.278E+01 0.106E+04 -.172E+01 -.272E+01 -.106E+04 -.127E+00 -.702E-01 -.519E+00 -.683E-03 0.766E-03 -.228E-01
-.579E+01 0.372E+00 0.107E+04 0.577E+01 -.319E+00 -.107E+04 0.389E-01 -.740E-01 -.430E+00 0.506E-03 0.472E-03 -.235E-01
-.168E+01 -.662E+01 0.107E+04 0.170E+01 0.658E+01 -.107E+04 -.740E-02 0.377E-01 -.468E+00 -.734E-03 -.988E-04 -.248E-01
0.130E+01 0.459E+00 0.107E+04 -.133E+01 -.472E+00 -.107E+04 0.512E-01 0.352E-02 -.396E+00 -.638E-03 0.162E-02 -.234E-01
0.311E+01 -.577E+01 0.107E+04 -.312E+01 0.572E+01 -.107E+04 0.203E-03 0.669E-01 -.428E+00 0.818E-03 -.968E-03 -.240E-01
-.409E+01 0.359E+01 0.107E+04 0.405E+01 -.356E+01 -.107E+04 0.296E-01 -.295E-01 -.467E+00 0.177E-02 0.789E-03 -.230E-01
0.153E+00 0.353E+00 0.106E+04 -.174E+00 -.342E+00 -.106E+04 0.912E-02 -.530E-02 -.445E+00 0.177E-02 -.437E-03 -.243E-01
-.171E+01 0.681E+01 0.107E+04 0.164E+01 -.681E+01 -.107E+04 0.949E-01 -.174E-01 -.406E+00 0.687E-03 0.132E-02 -.239E-01
-.368E+00 -.422E+01 0.106E+04 0.392E+00 0.418E+01 -.106E+04 -.238E-01 0.681E-01 -.461E+00 0.543E-03 0.388E-04 -.245E-01
0.127E+02 0.213E+02 -.749E+03 -.126E+02 -.212E+02 0.749E+03 -.593E-01 -.789E-01 0.106E+00 -.115E-02 0.178E-02 -.229E-01
0.179E+02 -.679E+01 -.745E+03 -.179E+02 0.679E+01 0.745E+03 -.928E-02 -.344E-02 0.265E+00 -.139E-02 -.616E-03 -.237E-01
0.150E+02 0.122E+02 -.783E+03 -.148E+02 -.121E+02 0.783E+03 -.157E+00 -.682E-01 0.133E+00 -.198E-02 0.177E-02 -.227E-01
0.454E+01 -.372E+01 -.767E+03 -.458E+01 0.369E+01 0.767E+03 0.305E-01 0.253E-01 0.375E+00 0.306E-03 -.235E-02 -.225E-01
0.191E+01 0.168E+02 -.772E+03 -.187E+01 -.168E+02 0.772E+03 -.622E-01 -.124E-01 0.391E+00 0.940E-03 0.423E-03 -.224E-01
-.289E+01 -.476E+01 -.778E+03 0.289E+01 0.477E+01 0.778E+03 0.132E-01 -.617E-02 0.407E+00 0.270E-03 -.223E-02 -.226E-01
0.469E+01 0.857E+01 -.775E+03 -.470E+01 -.861E+01 0.775E+03 0.785E-02 0.415E-01 0.403E+00 -.148E-02 0.115E-02 -.230E-01
0.801E+01 -.754E+01 -.769E+03 -.799E+01 0.759E+01 0.769E+03 -.197E-01 -.323E-01 0.409E+00 0.945E-03 -.196E-02 -.228E-01
-.173E+02 -.101E+02 -.759E+03 0.172E+02 0.100E+02 0.759E+03 0.429E-01 0.398E-01 0.360E+00 0.134E-02 -.176E-02 -.230E-01
-.152E+02 0.169E+02 -.741E+03 0.152E+02 -.170E+02 0.740E+03 0.790E-02 -.436E-02 0.338E+00 0.205E-02 0.937E-03 -.229E-01
-.593E+01 -.145E+02 -.729E+03 0.600E+01 0.145E+02 0.729E+03 -.285E-01 0.456E-01 0.172E+00 -.241E-03 -.195E-03 -.241E-01
-.108E+02 0.703E+01 -.768E+03 0.108E+02 -.708E+01 0.768E+03 0.386E-01 0.316E-01 0.450E+00 0.106E-02 0.827E-03 -.227E-01
-.818E+01 -.165E+02 -.768E+03 0.817E+01 0.165E+02 0.767E+03 0.108E-01 -.592E-02 0.473E+00 -.595E-03 -.734E-03 -.239E-01
-.198E+01 -.208E+01 -.777E+03 0.195E+01 0.209E+01 0.777E+03 0.498E-01 0.172E-02 0.407E+00 -.103E-02 0.212E-02 -.234E-01
0.301E+01 -.220E+02 -.759E+03 -.303E+01 0.221E+02 0.759E+03 0.132E-01 0.276E-01 0.364E+00 -.613E-03 -.408E-03 -.241E-01
-.492E+01 0.600E+01 -.777E+03 0.492E+01 -.596E+01 0.777E+03 0.281E-01 -.337E-01 0.374E+00 0.158E-02 0.126E-02 -.227E-01
0.843E+01 0.599E+02 -.238E+04 -.869E+01 -.606E+02 0.237E+04 0.194E+00 0.798E+00 0.274E+01 0.553E-03 -.983E-04 -.671E-02
0.282E+02 0.737E+02 -.259E+04 -.282E+02 -.740E+02 0.259E+04 -.538E-01 0.219E+00 0.968E+00 -.121E-03 0.808E-03 -.614E-02
0.832E+02 0.620E+02 -.250E+04 -.838E+02 -.628E+02 0.249E+04 0.567E+00 0.795E+00 0.271E+01 -.175E-02 0.467E-03 -.749E-02
-.217E+02 0.771E+02 -.259E+04 0.217E+02 -.772E+02 0.259E+04 -.696E-01 0.166E-01 0.587E+00 0.142E-02 0.693E-03 -.628E-02
0.275E+02 -.934E+02 -.247E+04 -.271E+02 0.944E+02 0.247E+04 -.436E+00 -.869E+00 0.143E+01 -.119E-02 -.531E-03 -.768E-02
0.993E+01 -.255E+02 -.262E+04 -.100E+02 0.255E+02 0.262E+04 0.754E-01 -.527E-01 0.867E+00 -.133E-03 0.334E-03 -.698E-02
0.532E+02 -.377E+02 -.257E+04 -.535E+02 0.380E+02 0.257E+04 0.295E+00 -.212E+00 0.106E+01 -.763E-03 -.150E-02 -.793E-02
0.768E+01 0.910E+01 -.264E+04 -.769E+01 -.909E+01 0.263E+04 -.285E-02 -.312E-02 0.970E+00 0.599E-03 -.101E-02 -.637E-02
0.180E+02 0.238E+02 -.263E+04 -.180E+02 -.240E+02 0.263E+04 0.762E-01 0.216E+00 0.105E+01 -.140E-02 0.201E-02 -.732E-02
0.667E+01 0.145E+02 -.261E+04 -.684E+01 -.146E+02 0.261E+04 0.178E+00 0.253E-01 0.107E+01 -.494E-03 0.988E-04 -.829E-02
-.254E+02 0.214E+02 -.263E+04 0.254E+02 -.214E+02 0.262E+04 0.497E-01 0.649E-02 0.955E+00 0.106E-03 0.181E-02 -.760E-02
-.889E+02 0.238E+02 -.254E+04 0.893E+02 -.238E+02 0.254E+04 -.187E+00 0.308E-01 0.560E+00 0.174E-02 -.380E-03 -.736E-02
-.125E+02 -.204E+02 -.263E+04 0.125E+02 0.204E+02 0.263E+04 0.186E-01 0.663E-01 0.966E+00 0.299E-03 -.420E-03 -.645E-02
-.554E+02 -.953E+02 -.253E+04 0.557E+02 0.956E+02 0.253E+04 -.187E+00 -.583E-01 0.823E-01 0.980E-03 -.121E-02 -.674E-02
-.537E+01 -.544E+02 -.262E+04 0.546E+01 0.544E+02 0.262E+04 -.775E-01 0.492E-01 0.927E+00 -.751E-03 0.994E-03 -.707E-02
-.339E+02 -.318E+02 -.261E+04 0.338E+02 0.317E+02 0.261E+04 0.139E+00 0.629E-01 0.951E+00 0.100E-02 -.205E-02 -.729E-02
-.574E+02 0.840E+02 -.294E+03 0.633E+02 -.917E+02 0.294E+03 -.509E+01 0.721E+01 -.653E+00 0.987E-04 -.697E-04 0.992E-03
-.607E+02 -.869E+02 -.288E+03 0.687E+02 0.987E+02 0.286E+03 -.560E+01 -.857E+01 0.133E+01 0.827E-04 -.613E-04 0.926E-03
-.337E+02 0.244E+02 -.314E+03 0.392E+02 -.261E+02 0.315E+03 -.670E+01 0.216E+01 -.143E+01 0.121E-03 -.629E-04 0.934E-03
0.213E+02 -.903E+02 -.320E+03 -.216E+02 0.965E+02 0.321E+03 0.217E+00 -.731E+01 -.118E+01 0.220E-04 0.830E-05 0.847E-03
0.157E+01 0.101E+02 -.174E+04 -.451E+02 -.133E+02 0.174E+04 0.402E+02 0.496E-01 -.305E+01 0.462E-03 -.262E-03 0.615E-02
0.173E+03 0.165E+02 -.185E+04 -.205E+03 -.415E+02 0.184E+04 0.331E+02 0.254E+02 0.860E+01 0.285E-03 -.268E-03 0.483E-02
-.314E+03 0.508E+02 -.156E+04 0.359E+03 -.524E+02 0.155E+04 -.466E+02 0.184E+01 0.103E+02 -.182E-03 -.101E-03 0.558E-02
0.159E+03 -.225E+03 -.159E+04 -.188E+03 0.264E+03 0.159E+04 0.292E+02 -.392E+02 0.128E+01 0.489E-03 -.383E-03 0.559E-02
0.659E+02 0.218E+03 -.164E+04 -.703E+02 -.226E+03 0.164E+04 0.481E+01 0.790E+01 -.293E+01 0.151E-03 -.369E-03 0.513E-02
-----------------------------------------------------------------------------------------------
-.441E+02 0.974E+01 -.115E+02 -.227E-12 0.369E-12 0.227E-10 0.440E+02 -.974E+01 0.125E+02 0.160E-02 -.153E-02 -.952E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.01773 6.37283 0.01807 -0.003785 0.000002 0.022469
9.63254 8.77119 0.01421 -0.002231 0.004311 0.009504
8.24772 6.37246 0.02034 0.002054 0.006902 0.024203
6.86130 8.77274 0.01583 -0.003519 -0.000708 0.020543
12.40496 3.96994 0.02014 0.003400 0.000875 0.022617
11.01910 1.57084 0.01886 0.005499 -0.002459 0.042490
9.63317 3.97137 0.01654 0.001404 0.002893 0.031397
2.70299 1.57258 0.01857 0.010819 0.005603 0.024092
15.17636 8.77291 0.02021 -0.000884 -0.000023 0.019052
13.78933 6.37237 0.01921 -0.007964 -0.000974 0.012712
12.40388 8.77179 0.01738 -0.000355 -0.001323 0.017462
5.47560 6.37223 0.02082 0.002138 0.005043 0.015663
8.24751 1.56984 0.01837 -0.000170 -0.001832 0.034297
6.86168 3.97106 0.02045 -0.000515 -0.000381 0.009665
5.47504 1.57040 0.02033 -0.009711 -0.003441 0.026356
4.08889 3.97087 0.01886 -0.004151 -0.002699 0.029815
12.40410 7.16852 2.31657 -0.006015 0.002041 -0.046831
11.02027 4.76906 2.31496 -0.014883 -0.000965 -0.031794
9.63303 7.17034 2.32093 0.002586 -0.004328 -0.051103
13.79451 4.76825 2.32241 -0.016521 -0.005914 -0.063805
11.01751 9.57019 2.31622 0.010168 -0.001372 -0.041225
4.09201 2.37391 2.32511 0.023181 -0.006023 -0.006048
8.24877 9.57303 2.31111 0.004332 -0.011322 -0.035458
12.41408 2.37412 2.32633 -0.008613 -0.015252 -0.047374
8.24498 4.77062 2.31862 0.023175 -0.019776 -0.052800
6.86156 7.16864 2.31952 0.016837 0.004865 -0.070162
5.47385 4.76907 2.32083 0.022325 -0.007323 -0.094030
15.17642 7.16535 2.31719 -0.011239 0.017497 -0.074978
9.63388 2.36979 2.31769 -0.000711 0.002611 -0.030995
13.79013 9.57095 2.31855 -0.009794 0.005561 -0.036742
6.85650 2.37195 2.31943 0.025763 -0.012280 -0.046410
16.56361 9.56800 2.31895 0.001008 0.025077 -0.046462
5.47656 3.16711 4.58262 0.028356 0.007978 0.008429
4.08977 5.56680 4.56956 -0.001860 -0.000631 -0.049078
2.71618 3.16809 4.59655 -0.016267 -0.007567 -0.024014
12.40039 5.56179 4.56925 -0.013200 -0.000918 -0.029302
6.86495 0.76699 4.57584 -0.018970 -0.005671 -0.011348
11.01925 7.96536 4.57170 0.005353 0.005381 -0.019179
4.08955 0.76164 4.57190 -0.003682 -0.003038 -0.009147
13.79166 7.97012 4.56655 0.001324 0.014782 -0.032404
9.63145 5.56053 4.57823 -0.002367 0.009044 -0.015793
8.25045 3.16005 4.57051 0.028757 -0.030117 -0.061601
6.86769 5.56363 4.57126 0.038057 0.052496 -0.112280
11.02009 3.16279 4.57255 0.027223 -0.022681 -0.047868
8.24598 7.96630 4.57142 -0.001105 0.004527 -0.024642
1.31699 0.76594 4.57029 0.019860 0.010186 -0.003677
5.47532 7.96942 4.56903 -0.000570 0.060801 -0.085716
9.63215 0.76715 4.57680 0.023146 0.005572 -0.024237
6.87033 3.94591 6.82975 -0.072895 0.058534 -0.127077
5.47492 1.54528 6.86527 -0.033394 -0.037466 0.075832
4.07930 3.97227 6.87909 -0.070098 0.026695 0.035650
8.25203 1.55438 6.88910 0.010369 -0.049588 -0.032250
5.49114 6.38692 6.82265 -0.037532 0.070460 -0.044812
15.17315 8.76515 6.86865 0.008345 0.010635 0.054752
13.77203 6.37304 6.83886 0.001500 0.027856 0.028569
12.40319 8.76113 6.86479 -0.009062 0.006222 0.056279
2.70062 1.54716 6.86672 0.009690 0.021922 0.065516
12.39350 3.95781 6.86749 0.010184 0.013800 0.061632
11.01810 1.55647 6.86645 0.011988 0.004249 0.062646
9.64443 3.95551 6.87590 0.120984 0.003262 -0.121311
9.63204 8.75317 6.86543 0.007995 0.024590 0.054829
8.26017 6.36303 6.89135 0.129510 0.231049 -0.328762
6.86725 8.76126 6.86562 0.009297 0.030268 0.055893
11.01318 6.35653 6.86790 0.005523 0.017756 0.057606
7.97506 3.71401 9.26866 0.799325 -0.507242 -0.329077
7.91742 5.23036 9.08060 2.364687 3.227424 -0.547585
5.54123 4.62723 9.41687 -1.165710 0.473577 -0.371993
4.58715 5.89906 9.36946 -0.091647 -1.104906 -0.274310
7.40224 4.48239 9.19628 -3.326543 -3.225074 0.061670
4.58788 4.90655 9.21091 1.007746 0.439020 0.861603
8.82687 4.05393 11.28577 -0.949941 0.260867 0.765163
6.57321 5.25807 11.58119 0.600705 -0.207903 0.525653
7.39109 4.05081 11.62631 0.491289 0.098960 0.309625
-----------------------------------------------------------------------------------
total drift: 0.000230 0.000160 0.013429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5016932267 eV
energy without entropy= -454.5024265950 energy(sigma->0) = -454.50193768
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.214 7.202 7.790
6 0.376 0.212 7.203 7.791
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.791
9 0.375 0.213 7.202 7.791
10 0.375 0.213 7.202 7.790
11 0.375 0.213 7.202 7.790
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.203 7.790
14 0.375 0.213 7.202 7.791
15 0.375 0.214 7.202 7.790
16 0.375 0.213 7.202 7.790
17 0.366 0.273 7.197 7.835
18 0.365 0.273 7.197 7.835
19 0.365 0.273 7.197 7.835
20 0.365 0.273 7.198 7.837
21 0.365 0.272 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.835
24 0.365 0.272 7.196 7.834
25 0.365 0.273 7.197 7.836
26 0.366 0.273 7.198 7.836
27 0.365 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.272 7.196 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.195 7.833
33 0.367 0.278 7.191 7.836
34 0.366 0.275 7.201 7.842
35 0.366 0.275 7.192 7.833
36 0.366 0.274 7.198 7.838
37 0.365 0.273 7.199 7.837
38 0.366 0.273 7.198 7.837
39 0.365 0.273 7.199 7.838
40 0.366 0.275 7.198 7.839
41 0.365 0.272 7.199 7.837
42 0.366 0.275 7.198 7.840
43 0.367 0.275 7.200 7.842
44 0.366 0.273 7.200 7.839
45 0.365 0.272 7.201 7.838
46 0.366 0.274 7.198 7.838
47 0.367 0.276 7.196 7.839
48 0.366 0.274 7.199 7.839
49 0.364 0.229 7.209 7.803
50 0.375 0.214 7.209 7.797
51 0.356 0.215 7.204 7.775
52 0.376 0.215 7.208 7.799
53 0.374 0.218 7.221 7.813
54 0.376 0.216 7.203 7.795
55 0.377 0.216 7.210 7.803
56 0.377 0.217 7.201 7.794
57 0.375 0.214 7.205 7.794
58 0.375 0.215 7.204 7.795
59 0.376 0.216 7.201 7.794
60 0.378 0.218 7.213 7.808
61 0.377 0.217 7.199 7.794
62 0.379 0.216 7.221 7.817
63 0.376 0.217 7.201 7.795
64 0.377 0.218 7.200 7.795
65 1.184 0.668 0.377 2.229
66 1.244 0.749 0.418 2.412
67 1.124 0.615 0.322 2.061
68 1.136 0.584 0.325 2.045
69 0.146 0.653 0.000 0.799
70 0.148 0.634 0.000 0.782
71 0.155 0.620 0.000 0.776
72 0.155 0.622 0.000 0.777
73 0.524 0.689 0.106 1.319
--------------------------------------------------
tot 29.51 21.47 462.41 513.39
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 -0.000 -0.000 -0.000 -0.000
6 -0.000 -0.000 -0.000 -0.000
7 -0.000 -0.000 -0.000 -0.000
8 -0.000 -0.000 -0.000 -0.000
9 -0.000 -0.000 -0.000 -0.000
10 -0.000 -0.000 -0.000 -0.000
11 -0.000 -0.000 -0.000 -0.000
12 -0.000 -0.000 -0.000 -0.000
13 -0.000 -0.000 -0.000 -0.000
14 -0.000 -0.000 -0.000 -0.000
15 -0.000 -0.000 -0.000 -0.000
16 -0.000 -0.000 -0.000 -0.000
17 0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 -0.000 -0.000
19 -0.000 -0.000 -0.000 -0.000
20 0.000 -0.000 -0.000 -0.000
21 0.000 -0.000 -0.000 -0.000
22 0.000 -0.000 -0.000 -0.000
23 -0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 -0.000 -0.000
25 -0.000 -0.000 -0.000 -0.000
26 -0.000 -0.000 -0.000 -0.000
27 0.000 -0.000 -0.000 -0.000
28 0.000 -0.000 -0.000 -0.000
29 -0.000 -0.000 -0.000 -0.000
30 0.000 -0.000 -0.000 -0.000
31 0.000 -0.000 -0.000 -0.000
32 -0.000 -0.000 -0.000 -0.000
33 0.000 -0.000 0.000 0.000
34 0.000 -0.000 0.000 0.000
35 0.000 -0.000 0.000 0.000
36 0.000 0.000 0.000 0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 -0.000 -0.000
42 0.000 -0.000 -0.000 -0.000
43 0.000 -0.000 -0.000 -0.000
44 0.000 -0.000 -0.000 -0.000
45 0.000 -0.000 -0.000 -0.000
46 0.000 -0.000 -0.000 -0.000
47 0.000 -0.000 -0.000 -0.000
48 0.000 -0.000 0.000 0.000
49 0.000 -0.000 0.000 0.000
50 0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 0.000 -0.000 0.000 0.000
53 0.000 -0.000 0.000 0.000
54 0.000 -0.000 0.000 0.000
55 0.000 0.000 0.000 0.000
56 0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 0.000 0.000 0.000 0.000
59 0.000 -0.000 0.000 0.000
60 0.000 -0.000 0.000 0.000
61 0.000 -0.000 0.000 0.000
62 0.000 -0.000 0.000 0.000
63 0.000 -0.000 0.000 0.000
64 0.000 -0.000 0.000 0.000
65 -0.000 0.000 0.000 -0.000
66 -0.000 0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 -0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 8474.574
User time (sec): 7284.743
System time (sec): 1189.831
Elapsed time (sec): 8481.450
Maximum memory used (kb): 216532.
Average memory used (kb): N/A
Minor page faults: 247550
Major page faults: 0
Voluntary context switches: 3707