./iterations/neb1_max2_image04_iter18_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 08:22:53
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 6 2.77 4 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 4 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.76 36 2.76 20 2.77 25 2.77 29 2.77 17 2.77 24 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 39 2.77 23 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 39 2.77
20 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 21 2.77 22 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 31 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 47 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 43 2.78
40 2.78 53 2.80 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 41 2.77 40 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 22 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.78
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.328 0.158- 46 2.76 42 2.76 24 2.76 29 2.76 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.80 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 43 2.77 32 2.77 53 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 66 2.77 33 2.77 60 2.77 42 2.78 53 2.78 51 2.80
43 2.80 62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 58 2.76 57 2.76 35 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 40 2.77 58 2.77 51 2.79 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 57 2.77 63 2.77 52 2.77 58 2.77 54 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 66 2.78 62 2.79 44 2.80
42 2.80 41 2.81
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.16 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 59 2.77 62 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 61 2.77 60 2.77 38 2.80 36 2.81
41 2.81
65 0.564 0.379 0.332- 71 1.08 66 1.98 73 2.05
66 0.458 0.563 0.302- 69 1.00 65 1.98 62 2.16 49 2.77 60 2.78
67 0.246 0.507 0.330- 70 0.98 68 1.55
68 0.104 0.643 0.329- 70 0.97 67 1.55
69 0.426 0.532 0.329- 66 1.00
70 0.151 0.548 0.317- 68 0.97 67 0.98
71 0.606 0.344 0.366- 65 1.08
72 0.332 0.474 0.394-
73 0.468 0.467 0.393- 65 2.05
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660790140 0.663039180 0.000691850
0.411026980 0.913059250 0.000543330
0.410965110 0.663126640 0.000694980
0.160785680 0.913101010 0.000922500
0.910769310 0.412920590 0.000728730
0.911126770 0.162728460 0.001053940
0.661033580 0.412916600 0.000795350
0.160995290 0.163022480 0.000717240
0.910837140 0.913034230 0.001079050
0.910560520 0.663190460 0.000577950
0.660766100 0.912985780 0.000783110
0.160807820 0.663090570 0.000575650
0.661019650 0.162724750 0.000920400
0.411136960 0.412811300 0.000712510
0.411048030 0.162809690 0.000885680
0.160955830 0.412847860 0.000577630
0.744380190 0.745848750 0.079776440
0.744707100 0.495518350 0.079787580
0.494442480 0.746182050 0.079666770
0.994426770 0.495785940 0.079430530
0.494581390 0.995748470 0.079974480
0.244784920 0.245920880 0.079839180
0.244620960 0.996283170 0.079670790
0.995053290 0.245509870 0.079921970
0.494639320 0.495774450 0.079589420
0.244321030 0.745865800 0.079642840
0.244542770 0.495625730 0.079415630
0.994566220 0.745622170 0.079754770
0.744967420 0.245297220 0.079909970
0.744402930 0.995736730 0.080084710
0.494606410 0.245669830 0.079923170
0.994911560 0.995144370 0.080367880
0.328397620 0.328346750 0.157422520
0.077847730 0.578299810 0.156736840
0.077907900 0.328301050 0.157420110
0.827925560 0.578096780 0.157262590
0.578112670 0.078736940 0.157881130
0.577983840 0.828695060 0.157682760
0.327857590 0.079004110 0.157713960
0.827733720 0.829215210 0.157540330
0.578653030 0.578375670 0.157176400
0.579226460 0.328159230 0.157325600
0.328143100 0.578645500 0.156833430
0.828836440 0.327612870 0.157621300
0.327300020 0.830156030 0.157061800
0.077973520 0.078598780 0.157876050
0.078362700 0.828063380 0.158031200
0.828417980 0.078312740 0.158018670
0.412697260 0.410071780 0.235553160
0.411662680 0.160724750 0.236999140
0.160249790 0.410277720 0.235481290
0.661822150 0.161150240 0.237137610
0.161434710 0.661092560 0.235810840
0.910954060 0.911697380 0.237241710
0.909414200 0.662269240 0.235494560
0.661132400 0.911787020 0.237043640
0.161222120 0.160894870 0.237001520
0.910823890 0.411317430 0.236735910
0.911432690 0.161241370 0.237265240
0.662401390 0.411093770 0.236679630
0.411334390 0.912079580 0.236838830
0.411948990 0.663230600 0.235151470
0.161507720 0.912056700 0.237001040
0.661454240 0.661837400 0.236761450
0.563680730 0.378988100 0.332217080
0.458211930 0.563040550 0.301752210
0.246279110 0.507184990 0.329653880
0.103924170 0.643395690 0.329041200
0.425643370 0.531593350 0.328802680
0.151158480 0.548262470 0.317467670
0.606153560 0.343584300 0.366359780
0.331866840 0.474392580 0.394416930
0.468493730 0.467492480 0.393252190
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66079014 0.66303918 0.00069185
0.41102698 0.91305925 0.00054333
0.41096511 0.66312664 0.00069498
0.16078568 0.91310101 0.00092250
0.91076931 0.41292059 0.00072873
0.91112677 0.16272846 0.00105394
0.66103358 0.41291660 0.00079535
0.16099529 0.16302248 0.00071724
0.91083714 0.91303423 0.00107905
0.91056052 0.66319046 0.00057795
0.66076610 0.91298578 0.00078311
0.16080782 0.66309057 0.00057565
0.66101965 0.16272475 0.00092040
0.41113696 0.41281130 0.00071251
0.41104803 0.16280969 0.00088568
0.16095583 0.41284786 0.00057763
0.74438019 0.74584875 0.07977644
0.74470710 0.49551835 0.07978758
0.49444248 0.74618205 0.07966677
0.99442677 0.49578594 0.07943053
0.49458139 0.99574847 0.07997448
0.24478492 0.24592088 0.07983918
0.24462096 0.99628317 0.07967079
0.99505329 0.24550987 0.07992197
0.49463932 0.49577445 0.07958942
0.24432103 0.74586580 0.07964284
0.24454277 0.49562573 0.07941563
0.99456622 0.74562217 0.07975477
0.74496742 0.24529722 0.07990997
0.74440293 0.99573673 0.08008471
0.49460641 0.24566983 0.07992317
0.99491156 0.99514437 0.08036788
0.32839762 0.32834675 0.15742252
0.07784773 0.57829981 0.15673684
0.07790790 0.32830105 0.15742011
0.82792556 0.57809678 0.15726259
0.57811267 0.07873694 0.15788113
0.57798384 0.82869506 0.15768276
0.32785759 0.07900411 0.15771396
0.82773372 0.82921521 0.15754033
0.57865303 0.57837567 0.15717640
0.57922646 0.32815923 0.15732560
0.32814310 0.57864550 0.15683343
0.82883644 0.32761287 0.15762130
0.32730002 0.83015603 0.15706180
0.07797352 0.07859878 0.15787605
0.07836270 0.82806338 0.15803120
0.82841798 0.07831274 0.15801867
0.41269726 0.41007178 0.23555316
0.41166268 0.16072475 0.23699914
0.16024979 0.41027772 0.23548129
0.66182215 0.16115024 0.23713761
0.16143471 0.66109256 0.23581084
0.91095406 0.91169738 0.23724171
0.90941420 0.66226924 0.23549456
0.66113240 0.91178702 0.23704364
0.16122212 0.16089487 0.23700152
0.91082389 0.41131743 0.23673591
0.91143269 0.16124137 0.23726524
0.66240139 0.41109377 0.23667963
0.41133439 0.91207958 0.23683883
0.41194899 0.66323060 0.23515147
0.16150772 0.91205670 0.23700104
0.66145424 0.66183740 0.23676145
0.56368073 0.37898810 0.33221708
0.45821193 0.56304055 0.30175221
0.24627911 0.50718499 0.32965388
0.10392417 0.64339569 0.32904120
0.42564337 0.53159335 0.32880268
0.15115848 0.54826247 0.31746767
0.60615356 0.34358430 0.36635978
0.33186684 0.47439258 0.39441693
0.46849373 0.46749248 0.39325219
position of ions in cartesian coordinates (Angst):
11.00163742 6.36619477 0.02009991
9.61851205 8.76677155 0.01578505
8.23233740 6.36703452 0.02019085
6.84434354 8.76717251 0.02680085
12.38661154 3.96467204 0.02117136
11.00364733 1.56244322 0.03061950
9.61779463 3.96463373 0.02310684
2.68864532 1.56526626 0.02083755
15.15971807 8.76653132 0.03134901
13.77165499 6.36764729 0.01679084
12.38693715 8.76606613 0.02275123
5.45866886 6.36668819 0.01672402
8.23071440 1.56240760 0.02673984
6.84663234 3.96362269 0.02070013
5.45977518 1.56322315 0.02573114
4.07310211 3.96397372 0.01678154
12.38744249 7.16129386 2.31769802
11.00337308 4.75773743 2.31802166
9.61825600 7.16449405 2.31451184
13.77347319 4.76030671 2.30764850
11.00325482 9.56071510 2.32345156
4.07715554 2.36121826 2.31952077
8.23493289 9.56584904 2.31462863
12.39302670 2.35727193 2.32192601
8.23231656 4.76019639 2.31226464
6.84343165 7.16145757 2.31381661
5.45869697 4.75876845 2.30721562
15.15997368 7.15911835 2.31706845
9.61917113 2.35523017 2.32157739
13.77293590 9.56060238 2.32665400
6.84550946 2.35880780 2.32196088
16.54701604 9.55491481 2.33488078
5.46108471 3.15263325 4.57350394
4.06886547 5.55256663 4.55358328
2.68367717 3.15219446 4.57343392
12.38377706 5.55061723 4.56885759
6.84595095 0.75599559 4.58682766
11.00187728 7.95674572 4.58106454
4.07287922 0.75856083 4.58197097
13.77371238 7.96173996 4.57692660
9.62166373 5.55329500 4.56635356
8.24095919 3.15083277 4.57068818
6.84578125 5.55588578 4.55638945
11.00533109 3.14558687 4.57927898
8.23066992 7.97077327 4.56302415
1.30019287 0.75466904 4.58668008
5.45912652 7.95068062 4.59118756
9.61870909 0.75192262 4.59082353
6.84874484 3.93731909 6.84338749
5.45503199 1.54320452 6.88539670
4.05102688 3.93929643 6.84129950
8.23088342 1.54728988 6.88941959
5.45454326 6.34750423 6.85087372
15.15360359 8.75369551 6.89244395
13.75383912 6.35880216 6.84168502
12.38435301 8.75455619 6.88668953
2.67936587 1.54483794 6.88546585
12.37832963 3.94927924 6.87774924
10.99879542 1.54816487 6.89312755
9.62285463 3.94713176 6.87611417
9.61648952 8.75736521 6.88073931
8.24382187 6.36803269 6.83171743
6.84655965 8.75714553 6.88545190
11.00233823 6.35465583 6.87849123
8.35037251 3.63886801 9.65170754
8.20133597 5.40605429 8.76662958
5.54202577 4.86975510 9.57724040
4.71882802 6.17758709 9.55944057
7.66592569 5.10411286 9.55251099
4.71514388 5.26416202 9.22320160
8.62500532 3.29893714 10.64363533
6.30914522 4.55489759 11.45876322
7.78566339 4.48864603 11.42492471
--------------------------------------------------------------------------------------------------------
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 4616 (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) : 0.4222053E+04 (-0.2538094E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14371.774122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005089 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740357
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -404160.82867378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32733215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00247959
eigenvalues EBANDS = 2478.30837845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.05314331 eV
energy without entropy = 4222.05562290 energy(sigma->0) = 4222.05396984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4324936E+04 (-0.3921979E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14371.774122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005089 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740357
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -404160.82867378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32733215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00189627
eigenvalues EBANDS = -1846.63162765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.88248691 eV
energy without entropy = -102.88438319 energy(sigma->0) = -102.88311901
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3230337E+03 (-0.3020599E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14371.774122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005089 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740357
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -404160.82867378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32733215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00891079
eigenvalues EBANDS = -2169.67235924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.91620399 eV
energy without entropy = -425.92511478 energy(sigma->0) = -425.91917425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8658902E+01 (-0.8547234E+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 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14371.774122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005089 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740357
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -404160.82867378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32733215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01041170
eigenvalues EBANDS = -2178.33276216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.57510601 eV
energy without entropy = -434.58551771 energy(sigma->0) = -434.57857658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.2934160E+00 (-0.2926552E+00)
number of electron 674.0000010 magnetization 69.8656253
augmentation part 188.2664245 magnetization 53.6733318
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14371.774122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97259E+01 rms(broyden)= 0.97255E+01
rms(prec ) = 0.98044E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740357
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -404160.82867378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32733215
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01043596
eigenvalues EBANDS = -2178.62620243
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86852201 eV
energy without entropy = -434.87895797 energy(sigma->0) = -434.87200067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4675350E+02 (-0.1093722E+02)
number of electron 674.0000010 magnetization 67.6354922
augmentation part 199.8427960 magnetization 50.2783798
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.850271 electrons x Angstroem
Tr[quadrupol] -14359.111083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021150 eV
added-field ion interaction 9.768516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75979E+01 rms(broyden)= 0.75971E+01
rms(prec ) = 0.82714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.39968042
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403325.46417473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08303276
PAW double counting = 51853.74997408 -50145.57257132
entropy T*S EENTRO = -0.00026978
eigenvalues EBANDS = -2892.04995562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.11502538 eV
energy without entropy = -388.11475560 energy(sigma->0) = -388.11493545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11241
total energy-change (2. order) :-0.4012976E+03 (-0.3918241E+02)
number of electron 674.0000009 magnetization 66.3344308
augmentation part 181.9872644 magnetization 46.1599981
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.542716 electrons x Angstroem
Tr[quadrupol] -14376.170752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.252316 eV
added-field ion interaction -133.730137 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14947E+02 rms(broyden)= 0.14947E+02
rms(prec ) = 0.20218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5258
0.9210 0.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1218.66986109
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -404106.81125521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.74046464
PAW double counting = 54974.92469792 -53292.75816617
entropy T*S EENTRO = -0.00731749
eigenvalues EBANDS = -2330.91014126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -789.41259767 eV
energy without entropy = -789.40528018 energy(sigma->0) = -789.41015851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9985
total energy-change (2. order) : 0.3066318E+03 (-0.9910792E+01)
number of electron 674.0000010 magnetization 62.9996119
augmentation part 195.0384948 magnetization 52.6560538
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.124789 electrons x Angstroem
Tr[quadrupol] -14376.818458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037012 eV
added-field ion interaction 29.702033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85426E+01 rms(broyden)= 0.85422E+01
rms(prec ) = 0.96202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
1.3010 0.3334 0.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.31733589
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403962.46512141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.63414039
PAW double counting = 56637.63488328 -54977.04412417
entropy T*S EENTRO = 0.01142340
eigenvalues EBANDS = -2310.60861205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -482.78081585 eV
energy without entropy = -482.79223926 energy(sigma->0) = -482.78462366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.6261887E+02 (-0.7253146E+01)
number of electron 674.0000010 magnetization 59.8697615
augmentation part 200.2258149 magnetization 51.2786434
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.694011 electrons x Angstroem
Tr[quadrupol] -14354.477638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014091 eV
added-field ion interaction -14.185269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60483E+01 rms(broyden)= 0.60482E+01
rms(prec ) = 0.82493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
1.7476 0.6442 0.3257 0.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.45295547
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403237.03483243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08354164
PAW double counting = 59704.42103077 -58078.88471067
entropy T*S EENTRO = 0.00189629
eigenvalues EBANDS = -2900.94108693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.16194703 eV
energy without entropy = -420.16384332 energy(sigma->0) = -420.16257912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.5493509E+02 (-0.2942558E+01)
number of electron 674.0000010 magnetization 57.7075200
augmentation part 200.1708667 magnetization 41.7073544
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -1.021500 electrons x Angstroem
Tr[quadrupol] -14378.876813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030526 eV
added-field ion interaction -26.974503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22393E+01 rms(broyden)= 0.22390E+01
rms(prec ) = 0.23969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7210
1.9997 0.5860 0.5860 0.3168 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.64728567
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403836.09104420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.99742691
PAW double counting = 60641.03568156 -59014.73617153
entropy T*S EENTRO = -0.02800921
eigenvalues EBANDS = -2240.79128270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.22685469 eV
energy without entropy = -365.19884548 energy(sigma->0) = -365.21751829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.4448565E+01 (-0.1273917E+01)
number of electron 674.0000010 magnetization 56.4666365
augmentation part 201.4927813 magnetization 41.2381478
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.167722 electrons x Angstroem
Tr[quadrupol] -14372.853616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000823 eV
added-field ion interaction 5.429826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19400E+01 rms(broyden)= 0.19395E+01
rms(prec ) = 0.20897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
2.0848 0.5741 0.5741 0.5396 0.3140 0.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.08131749
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403678.30613405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.02262834
PAW double counting = 61361.36109346 -59742.98642970
entropy T*S EENTRO = -0.01066174
eigenvalues EBANDS = -2423.57649223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.67541961 eV
energy without entropy = -369.66475786 energy(sigma->0) = -369.67186569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10316
total energy-change (2. order) :-0.1143109E+01 (-0.3595889E+00)
number of electron 674.0000010 magnetization 54.8493557
augmentation part 201.2424657 magnetization 38.0002781
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.485880 electrons x Angstroem
Tr[quadrupol] -14373.003058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006906 eV
added-field ion interaction 15.729877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15582E+01 rms(broyden)= 0.15581E+01
rms(prec ) = 0.18108E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6936
2.1090 0.7043 0.7043 0.6232 0.1165 0.3251 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.37528518
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403694.40029996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49217650
PAW double counting = 61493.93897290 -59875.50078202
entropy T*S EENTRO = 0.00214643
eigenvalues EBANDS = -2418.46528689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.81852904 eV
energy without entropy = -370.82067547 energy(sigma->0) = -370.81924451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.2371172E+01 (-0.2144112E+00)
number of electron 674.0000010 magnetization 53.3029021
augmentation part 200.9371214 magnetization 37.5059690
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.416681 electrons x Angstroem
Tr[quadrupol] -14370.816889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005079 eV
added-field ion interaction 12.246402 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12776E+01 rms(broyden)= 0.12776E+01
rms(prec ) = 0.13513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6913
1.9887 0.8827 0.8827 0.5566 0.5566 0.1165 0.3045 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.89363690
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403675.84147337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.69453848
PAW double counting = 61536.24834806 -59916.97776740
entropy T*S EENTRO = -0.00330075
eigenvalues EBANDS = -2434.94294190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.18970116 eV
energy without entropy = -373.18640041 energy(sigma->0) = -373.18860091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10322
total energy-change (2. order) :-0.5482813E+01 (-0.2074983E+00)
number of electron 674.0000010 magnetization 51.5816515
augmentation part 200.7131121 magnetization 35.5638120
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.276139 electrons x Angstroem
Tr[quadrupol] -14370.213615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002231 eV
added-field ion interaction 16.354725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12855E+01 rms(broyden)= 0.12854E+01
rms(prec ) = 0.13901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
1.8258 1.0617 1.0617 0.5813 0.5813 0.1165 0.3071 0.2336 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.00480881
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403665.46243145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.96407603
PAW double counting = 61417.33934779 -59796.05198039
entropy T*S EENTRO = -0.00227284
eigenvalues EBANDS = -2453.20332127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.67251451 eV
energy without entropy = -378.67024167 energy(sigma->0) = -378.67175690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10374
total energy-change (2. order) :-0.3096296E+01 (-0.1381757E+00)
number of electron 674.0000010 magnetization 48.8968172
augmentation part 200.4881727 magnetization 33.3979296
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.322178 electrons x Angstroem
Tr[quadrupol] -14370.594544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003037 eV
added-field ion interaction 10.430182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93438E+00 rms(broyden)= 0.93437E+00
rms(prec ) = 0.97022E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
1.7227 1.7227 0.9726 0.5936 0.5936 0.5960 0.1165 0.3098 0.3098 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.07946045
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403688.30702210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96108572
PAW double counting = 61275.80515977 -59652.48865412
entropy T*S EENTRO = -0.00409868
eigenvalues EBANDS = -2427.55400030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76881045 eV
energy without entropy = -381.76471176 energy(sigma->0) = -381.76744422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.5536468E+01 (-0.1355376E+00)
number of electron 674.0000010 magnetization 47.1609499
augmentation part 200.3879565 magnetization 32.2277501
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.490140 electrons x Angstroem
Tr[quadrupol] -14370.179834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007028 eV
added-field ion interaction 10.018229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83266E+00 rms(broyden)= 0.83263E+00
rms(prec ) = 0.87235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
1.8369 1.8369 0.8041 0.8041 0.5972 0.5972 0.1165 0.3712 0.3323 0.2716
0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.66351604
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403692.62232184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.96070967
PAW double counting = 61314.67622989 -59691.98434613
entropy T*S EENTRO = -0.00644295
eigenvalues EBANDS = -2423.73188210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.30527861 eV
energy without entropy = -387.29883566 energy(sigma->0) = -387.30313096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.2699125E+01 (-0.5460302E-01)
number of electron 674.0000010 magnetization 43.9715466
augmentation part 200.3823658 magnetization 29.2861658
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.489823 electrons x Angstroem
Tr[quadrupol] -14370.268950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007019 eV
added-field ion interaction 21.703290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61323E+00 rms(broyden)= 0.61321E+00
rms(prec ) = 0.62637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7387
1.9981 1.9981 0.9202 0.9202 0.6104 0.6104 0.6176 0.1165 0.3005 0.3005
0.2686 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.34858571
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403685.48403530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.77800876
PAW double counting = 61339.77046502 -59717.69120869
entropy T*S EENTRO = -0.00866774
eigenvalues EBANDS = -2442.45681059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.00440402 eV
energy without entropy = -389.99573628 energy(sigma->0) = -390.00151477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.4699999E+01 (-0.1227273E+00)
number of electron 674.0000010 magnetization 41.4183882
augmentation part 200.3856220 magnetization 27.9528011
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.445116 electrons x Angstroem
Tr[quadrupol] -14370.453088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005796 eV
added-field ion interaction 25.034600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62973E+00 rms(broyden)= 0.62972E+00
rms(prec ) = 0.67056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
2.2020 2.2020 1.0647 1.0647 0.5828 0.5828 0.6005 0.5294 0.1165 0.3096
0.3096 0.2425 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.68111845
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403685.70256424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.61424530
PAW double counting = 61279.67119545 -59657.56170879
entropy T*S EENTRO = -0.01899624
eigenvalues EBANDS = -2447.12695171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.70440297 eV
energy without entropy = -394.68540673 energy(sigma->0) = -394.69807089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11359
total energy-change (2. order) :-0.2602956E+01 (-0.7411969E-01)
number of electron 674.0000010 magnetization 37.1815387
augmentation part 200.3414259 magnetization 24.7498169
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.407269 electrons x Angstroem
Tr[quadrupol] -14371.040024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004852 eV
added-field ion interaction 22.905969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62237E+00 rms(broyden)= 0.62236E+00
rms(prec ) = 0.65581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8267
2.7283 2.4528 1.2786 1.2786 0.5903 0.5903 0.6189 0.6189 0.1165 0.3133
0.3133 0.2520 0.2036 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.55343143
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403700.12691656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.04045331
PAW double counting = 61209.77263788 -59587.15575076
entropy T*S EENTRO = -0.01911074
eigenvalues EBANDS = -2432.11136230
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.30735891 eV
energy without entropy = -397.28824817 energy(sigma->0) = -397.30098867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.4165075E+01 (-0.1465884E+00)
number of electron 674.0000010 magnetization 33.1340671
augmentation part 200.2585746 magnetization 22.1654268
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.335900 electrons x Angstroem
Tr[quadrupol] -14372.368497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003301 eV
added-field ion interaction 18.891989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50226E+00 rms(broyden)= 0.50225E+00
rms(prec ) = 0.51515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8685
3.6282 2.2771 1.4060 1.4060 0.5997 0.5997 0.5909 0.5909 0.5419 0.1165
0.3037 0.3037 0.2567 0.2039 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.54100303
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403729.48565175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.19394924
PAW double counting = 61102.18568685 -59478.68740753
entropy T*S EENTRO = -0.01603993
eigenvalues EBANDS = -2400.94323246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.47243374 eV
energy without entropy = -401.45639381 energy(sigma->0) = -401.46708710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12062
total energy-change (2. order) :-0.3940098E+01 (-0.1123871E+00)
number of electron 674.0000010 magnetization 26.8273276
augmentation part 200.1062074 magnetization 17.1838318
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.251224 electrons x Angstroem
Tr[quadrupol] -14373.623183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001846 eV
added-field ion interaction 13.380000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43771E+00 rms(broyden)= 0.43770E+00
rms(prec ) = 0.44986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9455
4.7693 2.2607 1.5464 1.5464 0.7321 0.7321 0.5922 0.5922 0.6064 0.1165
0.3675 0.3065 0.3065 0.2498 0.2051 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.03046878
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403755.23027371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12080949
PAW double counting = 61040.18938447 -59416.23134305
entropy T*S EENTRO = -0.01213682
eigenvalues EBANDS = -2371.01869926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.41253129 eV
energy without entropy = -405.40039447 energy(sigma->0) = -405.40848569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13158
total energy-change (2. order) :-0.4555914E+01 (-0.2094881E+00)
number of electron 674.0000010 magnetization 23.3348915
augmentation part 199.9489754 magnetization 16.4782449
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.033123 electrons x Angstroem
Tr[quadrupol] -14375.525267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.368815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54484E+00 rms(broyden)= 0.54482E+00
rms(prec ) = 0.57318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
5.2626 2.3218 1.5799 1.5799 0.7628 0.7628 0.5894 0.5894 0.5961 0.1165
0.3904 0.3065 0.3065 0.2467 0.2064 0.1954 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.02109759
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403784.15958656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37130700
PAW double counting = 60967.10935526 -59343.01056271
entropy T*S EENTRO = -0.02715405
eigenvalues EBANDS = -2331.01216068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96844535 eV
energy without entropy = -409.94129130 energy(sigma->0) = -409.95939400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) :-0.1219827E+01 (-0.5060987E-01)
number of electron 674.0000010 magnetization 22.8128586
augmentation part 199.9147699 magnetization 17.5248133
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.124295 electrons x Angstroem
Tr[quadrupol] -14376.826329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction -4.765612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53675E+00 rms(broyden)= 0.53674E+00
rms(prec ) = 0.57177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
5.2266 2.3105 1.5769 1.5769 0.7633 0.7633 0.5899 0.5899 0.5985 0.1165
0.3957 0.3062 0.3062 0.2463 0.2153 0.2034 0.1996 0.0879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.88625084
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403801.25646664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39735155
PAW double counting = 60907.62834762 -59283.33036094
entropy T*S EENTRO = -0.02939962
eigenvalues EBANDS = -2308.22325399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18827237 eV
energy without entropy = -411.15887275 energy(sigma->0) = -411.17847249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) : 0.6996541E-01 (-0.3429195E-02)
number of electron 674.0000010 magnetization 23.3015314
augmentation part 199.9100966 magnetization 18.2707991
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.149340 electrons x Angstroem
Tr[quadrupol] -14377.092727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -5.280312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52431E+00 rms(broyden)= 0.52431E+00
rms(prec ) = 0.55640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
5.1831 2.2936 1.5670 1.5670 0.5397 0.7744 0.7744 0.5895 0.5895 0.5956
0.4149 0.1165 0.3047 0.3047 0.2550 0.2550 0.2042 0.1999 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.37135022
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403804.43752209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.49634527
PAW double counting = 60897.66023281 -59273.32468316
entropy T*S EENTRO = -0.02893383
eigenvalues EBANDS = -2304.59435500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11830696 eV
energy without entropy = -411.08937314 energy(sigma->0) = -411.10866235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) : 0.1855006E+00 (-0.8651158E-03)
number of electron 674.0000010 magnetization 25.8916126
augmentation part 199.9203161 magnetization 20.5652535
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.132442 electrons x Angstroem
Tr[quadrupol] -14376.857497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000513 eV
added-field ion interaction -4.682820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51759E+00 rms(broyden)= 0.51759E+00
rms(prec ) = 0.55302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
5.2835 2.2434 1.7527 1.5497 1.5497 0.8133 0.8133 0.5877 0.5877 0.5781
0.1165 0.4233 0.4233 0.3230 0.3085 0.3085 0.2507 0.2050 0.1986 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.96898145
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403801.27677296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.66152884
PAW double counting = 60905.29392424 -59280.98475712
entropy T*S EENTRO = -0.02979358
eigenvalues EBANDS = -2308.30517602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.93280633 eV
energy without entropy = -410.90301275 energy(sigma->0) = -410.92287514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12797
total energy-change (2. order) : 0.5342088E+00 (-0.1140875E-01)
number of electron 674.0000010 magnetization 28.8995675
augmentation part 199.9594691 magnetization 21.8918877
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.070895 electrons x Angstroem
Tr[quadrupol] -14375.928389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction -2.295161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47431E+00 rms(broyden)= 0.47431E+00
rms(prec ) = 0.51611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0319
6.0505 3.3991 2.1275 1.5843 1.5843 0.8900 0.8900 0.5841 0.5841 0.6040
0.6040 0.6010 0.1165 0.3550 0.3063 0.3063 0.2609 0.2518 0.2051 0.1986
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.35700703
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403789.46361217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22549015
PAW double counting = 60940.72873544 -59316.47236188
entropy T*S EENTRO = -0.02597999
eigenvalues EBANDS = -2322.48713489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39859750 eV
energy without entropy = -410.37261752 energy(sigma->0) = -410.38993751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14751
total energy-change (2. order) :-0.2499877E+00 (-0.2237940E-01)
number of electron 674.0000010 magnetization 32.3651540
augmentation part 199.9478855 magnetization 23.6669373
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.047171 electrons x Angstroem
Tr[quadrupol] -14375.700594
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -1.386371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51719E+00 rms(broyden)= 0.51718E+00
rms(prec ) = 0.53782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
6.1350 5.2487 2.1385 1.6028 1.6028 0.9271 0.9271 0.5862 0.5862 0.6492
0.6492 0.5934 0.1165 0.3853 0.3019 0.3019 0.3017 0.2528 0.2354 0.2050
0.1987 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26587837
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403791.52814347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.34919810
PAW double counting = 60994.36285317 -59370.28721720
entropy T*S EENTRO = -0.00859726
eigenvalues EBANDS = -2321.54181573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.64858520 eV
energy without entropy = -410.63998794 energy(sigma->0) = -410.64571945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13772
total energy-change (2. order) : 0.3407947E+00 (-0.1178307E-01)
number of electron 674.0000010 magnetization 32.0370391
augmentation part 199.9421929 magnetization 22.2666874
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.003834 electrons x Angstroem
Tr[quadrupol] -14375.022356
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.112677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61803E+00 rms(broyden)= 0.61802E+00
rms(prec ) = 0.62842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
6.2225 4.9314 2.1295 1.6051 1.6051 0.9270 0.9270 0.5860 0.5860 0.6470
0.6470 0.5950 0.1165 0.3852 0.3022 0.3022 0.3030 0.2525 0.2362 0.2050
0.1987 0.1666 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.53963734
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403784.98710946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98256075
PAW double counting = 61030.60080796 -59406.57234903
entropy T*S EENTRO = -0.00787955
eigenvalues EBANDS = -2329.60271732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30779050 eV
energy without entropy = -410.29991094 energy(sigma->0) = -410.30516398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) :-0.2664272E+00 (-0.3599604E-03)
number of electron 674.0000010 magnetization 24.1188885
augmentation part 199.9413804 magnetization 14.4262957
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.010786 electrons x Angstroem
Tr[quadrupol] -14375.118464
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.317013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60795E+00 rms(broyden)= 0.60795E+00
rms(prec ) = 0.61882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
8.9032 2.1075 1.7511 1.7511 1.7014 1.7014 0.9668 0.9668 0.5869 0.5869
0.6529 0.6529 0.5297 0.4808 0.1165 0.3362 0.3071 0.3071 0.2600 0.2506
0.2050 0.1986 0.2210 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33529790
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403786.16949604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.69889529
PAW double counting = 61027.82703594 -59403.79345775
entropy T*S EENTRO = -0.00830672
eigenvalues EBANDS = -2328.20344513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.57421768 eV
energy without entropy = -410.56591096 energy(sigma->0) = -410.57144878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16695
total energy-change (2. order) :-0.1238262E+01 (-0.4597116E-01)
number of electron 674.0000010 magnetization 18.1224875
augmentation part 199.9113607 magnetization 10.9733140
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.232185 electrons x Angstroem
Tr[quadrupol] -14377.864825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001577 eV
added-field ion interaction -7.516750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49205E+00 rms(broyden)= 0.49204E+00
rms(prec ) = 0.50617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
11.6286 2.0140 2.0140 2.1011 1.7934 1.7934 1.0161 1.0161 0.6689 0.6689
0.5868 0.5868 0.5109 0.5109 0.1165 0.4073 0.3192 0.3075 0.3075 0.2535
0.2484 0.2053 0.1990 0.2024 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.13398782
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403818.30424677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19862874
PAW double counting = 60956.47401507 -59332.50897868
entropy T*S EENTRO = -0.02122381
eigenvalues EBANDS = -2288.52392040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81247921 eV
energy without entropy = -411.79125541 energy(sigma->0) = -411.80540461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16094
total energy-change (2. order) :-0.7534573E+00 (-0.2621390E-01)
number of electron 674.0000010 magnetization 9.5704122
augmentation part 199.8689635 magnetization 5.2080652
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.425666 electrons x Angstroem
Tr[quadrupol] -14380.305809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005301 eV
added-field ion interaction -8.700413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52719E+00 rms(broyden)= 0.52717E+00
rms(prec ) = 0.53444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3043
15.0108 2.0359 2.0359 2.0305 1.9260 1.9260 1.0629 1.0629 0.7006 0.7006
0.5851 0.5851 0.5430 0.5283 0.5283 0.1165 0.3634 0.3054 0.3054 0.2870
0.2523 0.2453 0.1988 0.2051 0.2037 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.94660078
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403839.13420820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28863311
PAW double counting = 60908.68727757 -59284.87751550
entropy T*S EENTRO = -0.02965261
eigenvalues EBANDS = -2266.18633046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.56593650 eV
energy without entropy = -412.53628389 energy(sigma->0) = -412.55605230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16242
total energy-change (2. order) :-0.3088598E+00 (-0.3124949E-01)
number of electron 674.0000010 magnetization 6.1527766
augmentation part 199.8749591 magnetization 4.8940663
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.550629 electrons x Angstroem
Tr[quadrupol] -14381.955001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008870 eV
added-field ion interaction -29.326107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45191E+00 rms(broyden)= 0.45189E+00
rms(prec ) = 0.46367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
16.4052 1.9944 1.9944 2.0013 1.9472 1.9472 1.0741 1.0741 0.7173 0.7173
0.5841 0.5841 0.5306 0.5306 0.5368 0.1165 0.3786 0.3016 0.3016 0.2957
0.2560 0.2485 0.1668 0.2242 0.2052 0.1975 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.31733773
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403852.44662996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.75792478
PAW double counting = 60873.33241976 -59250.06708167
entropy T*S EENTRO = 0.01403083
eigenvalues EBANDS = -2231.52205657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.87479630 eV
energy without entropy = -412.88882713 energy(sigma->0) = -412.87947325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13789
total energy-change (2. order) :-0.6703184E+00 (-0.4368872E-02)
number of electron 674.0000010 magnetization 6.0645221
augmentation part 199.9225283 magnetization 5.1011631
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.575431 electrons x Angstroem
Tr[quadrupol] -14382.055750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009687 eV
added-field ion interaction -39.231340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30279E+00 rms(broyden)= 0.30278E+00
rms(prec ) = 0.31548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
16.4199 1.9940 1.9940 2.0008 1.9480 1.9480 1.0746 1.0746 0.7171 0.7171
0.5840 0.5840 0.5267 0.5267 0.5345 0.3784 0.1165 0.3019 0.3019 0.2947
0.2543 0.2476 0.2129 0.2052 0.1984 0.1668 0.1836 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.41128740
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403850.23609853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97691430
PAW double counting = 60863.08783343 -59240.09320564
entropy T*S EENTRO = 0.01471593
eigenvalues EBANDS = -2223.44582040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54511469 eV
energy without entropy = -413.55983063 energy(sigma->0) = -413.55002001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10426
total energy-change (2. order) :-0.1759569E+00 (-0.1323585E-03)
number of electron 674.0000010 magnetization 6.4707409
augmentation part 199.9268900 magnetization 5.5227479
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.562904 electrons x Angstroem
Tr[quadrupol] -14381.737387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009270 eV
added-field ion interaction -43.415749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29277E+00 rms(broyden)= 0.29277E+00
rms(prec ) = 0.30542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
16.3791 2.0581 2.0581 1.9711 1.9711 1.9655 1.0664 1.0664 0.5517 0.5517
0.7137 0.7137 0.5848 0.5848 0.5262 0.5262 0.5291 0.1165 0.3661 0.3049
0.3049 0.2949 0.2527 0.2469 0.1667 0.2204 0.2052 0.1995 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.22729584
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403848.34577996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79042089
PAW double counting = 60864.32558416 -59241.35696366
entropy T*S EENTRO = 0.01409247
eigenvalues EBANDS = -2221.11498019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72107163 eV
energy without entropy = -413.73516411 energy(sigma->0) = -413.72576913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) :-0.1746414E+00 (-0.3416719E-03)
number of electron 674.0000010 magnetization 5.7187119
augmentation part 199.9382127 magnetization 4.7505227
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.550717 electrons x Angstroem
Tr[quadrupol] -14381.282493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008873 eV
added-field ion interaction -44.118959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28228E+00 rms(broyden)= 0.28228E+00
rms(prec ) = 0.28984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
18.5121 2.0929 2.0929 2.1160 2.1160 1.7414 1.0756 1.0756 1.0477 1.0477
0.6999 0.6999 0.5855 0.5855 0.5684 0.5684 0.5721 0.1165 0.3769 0.3236
0.3066 0.3066 0.2795 0.2519 0.2435 0.2051 0.1991 0.2015 0.1667 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.52448267
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403839.70650562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58613740
PAW double counting = 60876.01207625 -59253.15178870
entropy T*S EENTRO = 0.01554089
eigenvalues EBANDS = -2228.91491475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89571304 eV
energy without entropy = -413.91125394 energy(sigma->0) = -413.90089334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14778
total energy-change (2. order) :-0.4896665E+00 (-0.2517815E-02)
number of electron 674.0000010 magnetization 3.7900184
augmentation part 200.0087586 magnetization 2.9194829
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.537849 electrons x Angstroem
Tr[quadrupol] -14380.451637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008463 eV
added-field ion interaction -43.088062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22434E+00 rms(broyden)= 0.22434E+00
rms(prec ) = 0.24043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
20.9136 2.2126 2.2126 1.7401 1.7401 1.6503 1.4456 1.4456 1.0578 1.0578
0.7112 0.7112 0.5853 0.5853 0.5931 0.5931 0.5735 0.4749 0.1165 0.3480
0.3063 0.3063 0.2963 0.2785 0.2523 0.2431 0.2051 0.1990 0.2015 0.1667
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.55578970
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403808.88663888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90839110
PAW double counting = 60905.49287992 -59283.15255083
entropy T*S EENTRO = 0.01266764
eigenvalues EBANDS = -2260.05517704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38537958 eV
energy without entropy = -414.39804722 energy(sigma->0) = -414.38960212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14395
total energy-change (2. order) :-0.1395506E+00 (-0.2016648E-02)
number of electron 674.0000010 magnetization 3.1088931
augmentation part 200.0602097 magnetization 2.5143366
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.521460 electrons x Angstroem
Tr[quadrupol] -14380.513828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007955 eV
added-field ion interaction -40.219268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15409E+00 rms(broyden)= 0.15409E+00
rms(prec ) = 0.16189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
21.7181 2.4733 2.4733 1.8076 1.8076 1.5970 1.5970 1.5041 1.0246 1.0246
0.7242 0.7242 0.5875 0.5875 0.6059 0.6059 0.5918 0.5918 0.1165 0.3568
0.3487 0.3075 0.3075 0.2935 0.2589 0.2514 0.2429 0.2051 0.1990 0.2018
0.1667 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.42509201
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403793.84515192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61735114
PAW double counting = 60899.06089053 -59276.91327815
entropy T*S EENTRO = 0.00474714
eigenvalues EBANDS = -2277.61383977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.52493021 eV
energy without entropy = -414.52967735 energy(sigma->0) = -414.52651259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13561
total energy-change (2. order) :-0.2947713E+00 (-0.1383414E-02)
number of electron 674.0000010 magnetization 2.9213869
augmentation part 200.1061950 magnetization 2.4839841
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.443906 electrons x Angstroem
Tr[quadrupol] -14379.694715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005765 eV
added-field ion interaction -32.913214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11230E+00 rms(broyden)= 0.11230E+00
rms(prec ) = 0.12375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4090
21.8435 2.7086 2.7086 1.8162 1.8162 1.5983 1.5983 1.4717 1.0285 1.0285
0.7148 0.7148 0.5877 0.5877 0.6333 0.6333 0.5703 0.5703 0.1165 0.4065
0.4065 0.3363 0.3072 0.3072 0.2842 0.2634 0.2519 0.2431 0.2051 0.1990
0.2016 0.1667 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.73333563
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403762.02592346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16085878
PAW double counting = 60913.57538985 -59291.70997200
entropy T*S EENTRO = 0.00173208
eigenvalues EBANDS = -2316.29438120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.81970151 eV
energy without entropy = -414.82143359 energy(sigma->0) = -414.82027887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12330
total energy-change (2. order) :-0.1176974E+00 (-0.6277169E-03)
number of electron 674.0000010 magnetization 2.3749506
augmentation part 200.1215194 magnetization 1.9828558
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.402644 electrons x Angstroem
Tr[quadrupol] -14379.084412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004743 eV
added-field ion interaction -28.652497 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90323E-01 rms(broyden)= 0.90320E-01
rms(prec ) = 0.94413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
22.3093 2.9163 2.9163 1.7917 1.7917 1.6205 1.6205 1.5771 1.0316 1.0316
0.7702 0.7702 0.6834 0.6834 0.5867 0.5867 0.5840 0.5840 0.5432 0.1165
0.3818 0.3433 0.3076 0.3076 0.2855 0.2721 0.2520 0.2436 0.2244 0.2051
0.1990 0.2018 0.1667 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.99507452
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403742.16075832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95906997
PAW double counting = 60923.78214672 -59302.04785875
entropy T*S EENTRO = 0.00089176
eigenvalues EBANDS = -2340.20522366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.93739894 eV
energy without entropy = -414.93829071 energy(sigma->0) = -414.93769620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12556
total energy-change (2. order) :-0.1356450E+00 (-0.7742511E-03)
number of electron 674.0000010 magnetization 1.4735847
augmentation part 200.1382265 magnetization 1.1886261
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.354204 electrons x Angstroem
Tr[quadrupol] -14378.280737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003670 eV
added-field ion interaction -24.148700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80415E-01 rms(broyden)= 0.80412E-01
rms(prec ) = 0.86265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4150
22.9418 2.9418 2.9418 1.6419 1.6419 1.8935 1.7478 1.7478 1.0403 1.0403
0.8026 0.8026 0.7013 0.7013 0.5866 0.5866 0.5977 0.5977 0.5614 0.4202
0.1165 0.3515 0.3394 0.3076 0.3076 0.2921 0.2592 0.2513 0.2432 0.2051
0.1990 0.2017 0.1667 0.1700 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.49994477
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403716.52478691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72676564
PAW double counting = 60925.96003772 -59304.27533347
entropy T*S EENTRO = -0.00082051
eigenvalues EBANDS = -2370.19810997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.07304391 eV
energy without entropy = -415.07222340 energy(sigma->0) = -415.07277041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12214
total energy-change (2. order) :-0.9070573E-01 (-0.7440156E-03)
number of electron 674.0000010 magnetization 0.7241913
augmentation part 200.1492935 magnetization 0.6109897
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.315760 electrons x Angstroem
Tr[quadrupol] -14377.680287
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002917 eV
added-field ion interaction -19.643473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49738E-01 rms(broyden)= 0.49735E-01
rms(prec ) = 0.52158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
23.3473 3.0563 3.0563 2.2843 1.6573 1.6573 1.6967 1.6967 1.0466 1.0466
0.8310 0.8310 0.7345 0.7345 0.5865 0.5865 0.6604 0.5974 0.5974 0.5405
0.1165 0.3823 0.3502 0.3086 0.3086 0.2992 0.2835 0.2564 0.2517 0.2430
0.2051 0.1990 0.2016 0.1667 0.1704 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.00592522
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403694.62144074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55970759
PAW double counting = 60914.58801769 -59292.81139309
entropy T*S EENTRO = -0.00164016
eigenvalues EBANDS = -2396.62218496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16374964 eV
energy without entropy = -415.16210948 energy(sigma->0) = -415.16320292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12356
total energy-change (2. order) :-0.1006617E+00 (-0.9041263E-03)
number of electron 674.0000010 magnetization 0.2709628
augmentation part 200.1597821 magnetization 0.2992603
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.270141 electrons x Angstroem
Tr[quadrupol] -14376.928154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002135 eV
added-field ion interaction -15.999518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50240E-01 rms(broyden)= 0.50238E-01
rms(prec ) = 0.56915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
23.3775 3.4651 3.4651 2.3703 1.6658 1.6658 1.6457 1.6457 1.1626 1.0622
1.0622 0.7757 0.7757 0.7279 0.7279 0.5871 0.5871 0.5815 0.5815 0.5131
0.5131 0.1165 0.3643 0.3406 0.3073 0.3073 0.2938 0.2703 0.2528 0.2487
0.2426 0.2051 0.1990 0.2016 0.1667 0.1701 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.65066204
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403672.41414028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40080898
PAW double counting = 60906.35007671 -59284.47731941
entropy T*S EENTRO = -0.00151510
eigenvalues EBANDS = -2422.51224308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26441133 eV
energy without entropy = -415.26289623 energy(sigma->0) = -415.26390630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13214
total energy-change (2. order) :-0.1026033E+00 (-0.1776974E-02)
number of electron 674.0000010 magnetization -0.0347027
augmentation part 200.1767439 magnetization 0.0671530
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.186794 electrons x Angstroem
Tr[quadrupol] -14375.385563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001021 eV
added-field ion interaction -9.948521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40936E-01 rms(broyden)= 0.40932E-01
rms(prec ) = 0.42551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4526
23.5793 4.9979 2.4668 2.4668 2.1864 1.6669 1.6669 1.6083 1.6083 1.0714
1.0714 0.7820 0.7820 0.7411 0.7411 0.5869 0.5869 0.5917 0.5917 0.5991
0.5853 0.1165 0.3837 0.3682 0.3348 0.3071 0.3071 0.2892 0.2659 0.2518
0.2446 0.2427 0.2051 0.1990 0.2016 0.1667 0.1700 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70277273
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403633.57882500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.20211465
PAW double counting = 60918.56188443 -59296.74833400
entropy T*S EENTRO = -0.00135146
eigenvalues EBANDS = -2467.24453475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36701459 eV
energy without entropy = -415.36566313 energy(sigma->0) = -415.36656410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12555
total energy-change (2. order) :-0.7888588E-01 (-0.1086335E-02)
number of electron 674.0000010 magnetization -0.2549067
augmentation part 200.1856833 magnetization -0.1220204
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.131180 electrons x Angstroem
Tr[quadrupol] -14374.248557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction -6.203769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48099E-01 rms(broyden)= 0.48097E-01
rms(prec ) = 0.51347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
23.8482 6.2622 2.6524 2.6524 2.1260 1.6646 1.6646 1.6520 1.6520 1.0115
1.0115 0.7940 0.7940 0.8080 0.8080 0.5871 0.5871 0.6598 0.5884 0.5884
0.5103 0.5103 0.1165 0.3892 0.3446 0.3227 0.3074 0.3074 0.2914 0.2639
0.2518 0.2432 0.2432 0.2051 0.1990 0.2016 0.1667 0.1701 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.44804217
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403606.61669315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.06060821
PAW double counting = 60931.59616861 -59309.87092842
entropy T*S EENTRO = -0.00138474
eigenvalues EBANDS = -2497.80097196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44590047 eV
energy without entropy = -415.44451573 energy(sigma->0) = -415.44543889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11638
total energy-change (2. order) :-0.7207236E-01 (-0.5527222E-03)
number of electron 674.0000010 magnetization -0.1735312
augmentation part 200.1868094 magnetization -0.0323482
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.115918 electrons x Angstroem
Tr[quadrupol] -14373.732069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000393 eV
added-field ion interaction -4.790308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38209E-01 rms(broyden)= 0.38209E-01
rms(prec ) = 0.40144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
23.8023 7.3873 2.9143 2.9143 2.0082 1.6660 1.6660 1.6412 1.6412 1.0563
1.0563 0.9309 0.7714 0.7714 0.8122 0.6948 0.6948 0.5871 0.5871 0.5904
0.5904 0.5461 0.4488 0.1165 0.3643 0.3468 0.3073 0.3073 0.3066 0.2884
0.2644 0.2519 0.2428 0.2428 0.2051 0.1990 0.2016 0.1667 0.1701 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.86161386
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403595.56714628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.97219800
PAW double counting = 60932.29112459 -59310.55448626
entropy T*S EENTRO = -0.00122473
eigenvalues EBANDS = -2510.25931081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51797283 eV
energy without entropy = -415.51674810 energy(sigma->0) = -415.51756459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) :-0.6193815E-01 (-0.3770165E-03)
number of electron 674.0000010 magnetization -0.0317021
augmentation part 200.1843430 magnetization 0.0684409
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.117236 electrons x Angstroem
Tr[quadrupol] -14373.445927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction -4.494976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28135E-01 rms(broyden)= 0.28135E-01
rms(prec ) = 0.30180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
23.6247 8.3721 3.0230 3.0230 1.6675 1.6675 1.8156 1.5681 1.5681 1.3733
1.0927 1.0927 0.8911 0.7727 0.7727 0.6960 0.6960 0.5871 0.5871 0.5892
0.5892 0.5210 0.5210 0.1165 0.3767 0.3470 0.3327 0.3069 0.3069 0.2902
0.2795 0.2622 0.2517 0.2425 0.2425 0.2051 0.1990 0.2016 0.1667 0.1701
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15693661
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403591.40748343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.91435942
PAW double counting = 60930.42512881 -59308.65113972
entropy T*S EENTRO = -0.00134664
eigenvalues EBANDS = -2514.75562484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57991098 eV
energy without entropy = -415.57856434 energy(sigma->0) = -415.57946210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.4721355E-01 (-0.2391133E-03)
number of electron 674.0000010 magnetization -0.0113420
augmentation part 200.1796184 magnetization 0.0397305
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.122712 electrons x Angstroem
Tr[quadrupol] -14373.210924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction -4.704933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19250E-01 rms(broyden)= 0.19249E-01
rms(prec ) = 0.21403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
23.5453 9.2387 3.1019 3.1019 1.9977 1.9977 1.6680 1.6680 1.4779 1.4779
1.0469 1.0469 1.0527 0.7763 0.7763 0.6963 0.6963 0.5871 0.5871 0.5927
0.5927 0.6082 0.5531 0.4297 0.1165 0.3726 0.3479 0.3072 0.3072 0.3182
0.2898 0.2651 0.2543 0.2528 0.2430 0.2420 0.2051 0.1990 0.2016 0.1667
0.1701 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94694136
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403589.16003220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.87576401
PAW double counting = 60929.97074568 -59308.17661209
entropy T*S EENTRO = -0.00161456
eigenvalues EBANDS = -2516.82157554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62712453 eV
energy without entropy = -415.62550997 energy(sigma->0) = -415.62658634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10839
total energy-change (2. order) :-0.4104339E-01 (-0.8430844E-04)
number of electron 674.0000010 magnetization -0.0413096
augmentation part 200.1741019 magnetization -0.0084381
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.133021 electrons x Angstroem
Tr[quadrupol] -14373.228550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000518 eV
added-field ion interaction -3.909533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16347E-01 rms(broyden)= 0.16346E-01
rms(prec ) = 0.18998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5240
23.5279 9.8292 3.2188 3.2188 2.1368 2.1368 1.6686 1.6686 1.5159 1.5159
1.1427 1.0637 1.0637 0.7769 0.7769 0.7296 0.7296 0.5871 0.5871 0.6555
0.5902 0.5902 0.5357 0.1165 0.4285 0.4285 0.3685 0.3479 0.3074 0.3074
0.3086 0.2901 0.2658 0.2524 0.2494 0.2424 0.2424 0.2051 0.1990 0.2016
0.1667 0.1701 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.74226414
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403590.13249809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84851479
PAW double counting = 60929.77604414 -59307.97525287
entropy T*S EENTRO = -0.00167364
eigenvalues EBANDS = -2516.66482520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66816792 eV
energy without entropy = -415.66649428 energy(sigma->0) = -415.66761004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.4120022E-01 (-0.5951102E-04)
number of electron 674.0000010 magnetization -0.0403923
augmentation part 200.1697972 magnetization -0.0101011
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.146640 electrons x Angstroem
Tr[quadrupol] -14373.302080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000629 eV
added-field ion interaction -3.872294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11637E-01 rms(broyden)= 0.11637E-01
rms(prec ) = 0.12845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
23.4569 10.5068 3.3520 3.3520 2.1958 2.1958 1.6687 1.6687 1.5122 1.5122
1.3695 1.0850 1.0850 0.7778 0.7778 0.7380 0.7380 0.7223 0.5871 0.5871
0.5917 0.5917 0.5787 0.5027 0.5027 0.1165 0.3716 0.3511 0.3304 0.3072
0.3072 0.3014 0.2889 0.2051 0.1990 0.2016 0.2647 0.2518 0.2476 0.2421
0.2421 0.1667 0.1701 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.77939163
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403592.73425203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82411603
PAW double counting = 60928.43584248 -59306.62359678
entropy T*S EENTRO = -0.00164918
eigenvalues EBANDS = -2514.12847912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.70936814 eV
energy without entropy = -415.70771896 energy(sigma->0) = -415.70881842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10866
total energy-change (2. order) :-0.2860976E-01 (-0.3513635E-04)
number of electron 674.0000010 magnetization -0.0243341
augmentation part 200.1683718 magnetization 0.0017445
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.158984 electrons x Angstroem
Tr[quadrupol] -14373.002528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000739 eV
added-field ion interaction -10.839077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91275E-02 rms(broyden)= 0.91270E-02
rms(prec ) = 0.10388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
23.4882 10.4403 2.9477 2.6781 1.5905 1.5905 1.8376 1.8376 1.5987 1.5987
1.0541 1.0541 0.7191 0.7191 0.7191 0.7191 0.6300 0.6300 0.5594 0.5594
0.4787 0.4291 0.1259 0.3735 0.3563 0.3183 0.1709 0.1669 0.1674 0.1987
0.2052 0.2018 0.2924 0.2873 0.2803 0.2663 0.2523 0.2419 0.2426 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.81249813
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403594.84436599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80767117
PAW double counting = 60927.47614759 -59305.65758117
entropy T*S EENTRO = -0.00160833
eigenvalues EBANDS = -2505.06999812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.73797791 eV
energy without entropy = -415.73636957 energy(sigma->0) = -415.73744180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.7204632E-02 (-0.3522194E-04)
number of electron 674.0000010 magnetization -0.0314298
augmentation part 200.1651664 magnetization -0.0151994
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.177647 electrons x Angstroem
Tr[quadrupol] -14373.292539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000923 eV
added-field ion interaction -8.931307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59722E-02 rms(broyden)= 0.59708E-02
rms(prec ) = 0.71519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
23.5048 11.0854 3.2985 2.7316 2.0350 2.0350 1.5947 1.5947 1.5443 1.5443
1.0802 1.0802 0.7211 0.7211 0.7854 0.6995 0.6995 0.5982 0.5725 0.5725
0.5305 0.4523 0.1304 0.3699 0.3699 0.3442 0.3129 0.1712 0.1669 0.1675
0.1986 0.2052 0.2018 0.2896 0.2802 0.2760 0.2664 0.2520 0.2416 0.2426
0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.72008467
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403599.82262818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82144464
PAW double counting = 60925.05131413 -59303.21181439
entropy T*S EENTRO = -0.00155918
eigenvalues EBANDS = -2502.04128305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74518254 eV
energy without entropy = -415.74362336 energy(sigma->0) = -415.74466281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9285
total energy-change (2. order) :-0.9163372E-02 (-0.8390593E-05)
number of electron 674.0000010 magnetization -0.0392572
augmentation part 200.1636347 magnetization -0.0246681
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.184241 electrons x Angstroem
Tr[quadrupol] -14373.047079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000993 eV
added-field ion interaction -14.759861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46066E-02 rms(broyden)= 0.46062E-02
rms(prec ) = 0.57720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5626
23.5580 11.4395 3.5223 2.7330 2.0893 2.0893 1.6000 1.6000 1.5319 1.5319
1.0956 1.0956 0.7141 0.7141 0.8737 0.7007 0.7007 0.6995 0.5742 0.5742
0.5222 0.5222 0.4397 0.1312 0.3790 0.3531 0.3344 0.3122 0.1713 0.1668
0.1675 0.1986 0.2052 0.2018 0.2883 0.2798 0.2704 0.2661 0.2519 0.2421
0.2421 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.89146015
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403601.19415816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81805759
PAW double counting = 60925.48038887 -59303.64344121
entropy T*S EENTRO = -0.00161238
eigenvalues EBANDS = -2494.84429958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75434591 eV
energy without entropy = -415.75273353 energy(sigma->0) = -415.75380845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8359
total energy-change (2. order) :-0.3152039E-02 (-0.4336184E-05)
number of electron 674.0000010 magnetization -0.0378018
augmentation part 200.1627190 magnetization -0.0234315
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.189118 electrons x Angstroem
Tr[quadrupol] -14372.934006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001046 eV
added-field ion interaction -17.971878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42040E-02 rms(broyden)= 0.42038E-02
rms(prec ) = 0.52267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
23.5866 11.7630 3.7756 2.6724 2.1377 2.1377 1.5835 1.5835 1.5636 1.5636
1.3266 1.0480 1.0480 0.7245 0.7245 0.8159 0.7066 0.7066 0.5817 0.5817
0.5442 0.5442 0.4406 0.1312 0.3829 0.3609 0.3531 0.3170 0.1713 0.1668
0.1675 0.1986 0.2018 0.2052 0.2929 0.2876 0.2789 0.2667 0.2518 0.2415
0.2426 0.2457 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.67938991
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403602.27111208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81823899
PAW double counting = 60925.27050176 -59303.43205767
entropy T*S EENTRO = -0.00162494
eigenvalues EBANDS = -2490.56009273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75749795 eV
energy without entropy = -415.75587301 energy(sigma->0) = -415.75695630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7623
total energy-change (2. order) :-0.1980982E-02 (-0.2786678E-05)
number of electron 674.0000010 magnetization -0.0307452
augmentation part 200.1622645 magnetization -0.0182033
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.194093 electrons x Angstroem
Tr[quadrupol] -14372.915986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001102 eV
added-field ion interaction -19.602873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31576E-02 rms(broyden)= 0.31573E-02
rms(prec ) = 0.37023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
23.5404 11.8916 3.9989 2.6301 1.5779 1.5779 2.1133 2.1133 1.6859 1.5753
1.5753 1.0163 1.0163 0.7468 0.7468 0.8643 0.6987 0.6987 0.5863 0.5863
0.5629 0.5629 0.4698 0.4274 0.1312 0.3801 0.3502 0.3502 0.3140 0.1713
0.1668 0.1675 0.1986 0.2018 0.2052 0.2911 0.2796 0.2814 0.2667 0.2515
0.2515 0.2420 0.2420 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.04833995
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403603.56959155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81945345
PAW double counting = 60924.71627116 -59302.87470730
entropy T*S EENTRO = -0.00163305
eigenvalues EBANDS = -2487.63687042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75947893 eV
energy without entropy = -415.75784589 energy(sigma->0) = -415.75893458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6696
total energy-change (2. order) :-0.7606667E-03 (-0.1209202E-05)
number of electron 674.0000010 magnetization -0.0032351
augmentation part 200.1622426 magnetization 0.0070790
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.197122 electrons x Angstroem
Tr[quadrupol] -14372.914090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001137 eV
added-field ion interaction -20.496864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23244E-02 rms(broyden)= 0.23241E-02
rms(prec ) = 0.26041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4537
18.2965 10.8267 3.8582 2.7556 1.4886 1.4886 1.8718 1.8718 1.7904 1.2111
1.2111 0.9831 0.7402 0.7402 0.7548 0.7548 0.6771 0.5439 0.5205 0.5205
0.1364 0.3874 0.3874 0.3751 0.3549 0.3254 0.3121 0.1713 0.1667 0.1673
0.1991 0.2015 0.2900 0.2770 0.2663 0.2500 0.2476 0.2404 0.2436 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.15431351
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403604.41158026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82021112
PAW double counting = 60924.36041843 -59302.51769444
entropy T*S EENTRO = -0.00163429
eigenvalues EBANDS = -2485.90353248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76023960 eV
energy without entropy = -415.75860531 energy(sigma->0) = -415.75969484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6785
total energy-change (2. order) :-0.4721713E-03 (-0.1406162E-05)
number of electron 674.0000010 magnetization -0.0095335
augmentation part 200.1626908 magnetization -0.0051949
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.200735 electrons x Angstroem
Tr[quadrupol] -14372.985099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001179 eV
added-field ion interaction -20.273607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12884E-02 rms(broyden)= 0.12879E-02
rms(prec ) = 0.14253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
18.2962 11.4896 4.0335 2.7487 1.4967 1.4967 1.8984 1.8984 1.8292 1.1680
1.1680 0.7448 0.7448 0.8998 0.8643 0.8643 0.6867 0.6284 0.5473 0.5130
0.5130 0.1286 0.3853 0.3853 0.3598 0.3559 0.3217 0.1667 0.1673 0.1701
0.1993 0.2014 0.3080 0.2900 0.2750 0.2658 0.2501 0.2397 0.2474 0.2423
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.37752840
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403605.58582967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82163058
PAW double counting = 60924.04899738 -59302.20583519
entropy T*S EENTRO = -0.00162105
eigenvalues EBANDS = -2484.95484103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76071177 eV
energy without entropy = -415.75909072 energy(sigma->0) = -415.76017142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6404
total energy-change (2. order) :-0.5631704E-03 (-0.4563482E-06)
number of electron 674.0000010 magnetization -0.0120521
augmentation part 200.1626222 magnetization -0.0073177
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.202058 electrons x Angstroem
Tr[quadrupol] -14373.023151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001194 eV
added-field ion interaction -19.804441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12026E-02 rms(broyden)= 0.12021E-02
rms(prec ) = 0.14856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4507
18.2869 11.6163 4.2777 2.7496 1.5040 1.5040 1.9059 1.9059 1.8315 1.1947
1.1947 1.0605 1.0605 0.7491 0.7491 0.7429 0.7429 0.6645 0.5460 0.5202
0.5202 0.4397 0.1162 0.3820 0.3688 0.3604 0.3550 0.3204 0.1667 0.1673
0.1701 0.1993 0.2012 0.3043 0.2895 0.2743 0.2653 0.2510 0.2474 0.2401
0.2426 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.84667932
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403605.88228190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82150785
PAW double counting = 60923.89942843 -59302.05570931
entropy T*S EENTRO = -0.00163119
eigenvalues EBANDS = -2485.12852696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76127494 eV
energy without entropy = -415.75964375 energy(sigma->0) = -415.76073121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5422
total energy-change (2. order) :-0.3886010E-03 (-0.2861922E-06)
number of electron 674.0000010 magnetization -0.0088467
augmentation part 200.1626161 magnetization -0.0041665
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.203415 electrons x Angstroem
Tr[quadrupol] -14373.068330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001210 eV
added-field ion interaction -19.330460 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10667E-02 rms(broyden)= 0.10662E-02
rms(prec ) = 0.13193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
18.3170 11.6537 4.4717 2.7539 1.5027 1.5027 1.8923 1.8923 1.9258 1.4138
1.4138 1.0160 1.0160 0.7519 0.7519 0.7998 0.7998 0.6429 0.6429 0.5486
0.5012 0.5012 0.1149 0.3864 0.3864 0.3662 0.3564 0.3393 0.1667 0.1673
0.1701 0.1993 0.2012 0.3199 0.3008 0.2898 0.2740 0.2654 0.2503 0.2474
0.2398 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.32064450
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403606.31557769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82190876
PAW double counting = 60923.87702046 -59302.03359738
entropy T*S EENTRO = -0.00163322
eigenvalues EBANDS = -2485.16968779
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76166354 eV
energy without entropy = -415.76003032 energy(sigma->0) = -415.76111913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5509
total energy-change (2. order) :-0.3262529E-03 (-0.3192065E-06)
number of electron 674.0000010 magnetization -0.0077314
augmentation part 200.1625298 magnetization -0.0042994
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.204719 electrons x Angstroem
Tr[quadrupol] -14373.116115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001226 eV
added-field ion interaction -18.843637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61708E-03 rms(broyden)= 0.61620E-03
rms(prec ) = 0.68454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
18.3287 11.7223 4.6071 2.7393 2.3332 1.5015 1.5015 1.9486 1.7917 1.7917
1.2364 1.2364 0.9027 0.9027 0.7464 0.7464 0.7512 0.7512 0.6624 0.5433
0.5093 0.5093 0.5116 0.1179 0.3867 0.3757 0.3660 0.3556 0.1667 0.1673
0.1701 0.1993 0.2012 0.3294 0.3162 0.3009 0.2898 0.2739 0.2653 0.2503
0.2473 0.2400 0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.80745158
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403606.80923551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82258012
PAW double counting = 60923.93032377 -59302.08713486
entropy T*S EENTRO = -0.00163408
eigenvalues EBANDS = -2485.16359963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76198979 eV
energy without entropy = -415.76035571 energy(sigma->0) = -415.76144510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6266
total energy-change (2. order) :-0.2183953E-03 (-0.4158675E-06)
number of electron 674.0000010 magnetization -0.0086571
augmentation part 200.1625436 magnetization -0.0059788
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.202623 electrons x Angstroem
Tr[quadrupol] -14373.682194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001201 eV
added-field ion interaction -7.768797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25425E-02 rms(broyden)= 0.25422E-02
rms(prec ) = 0.37404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
12.4602 8.7035 4.3723 2.5095 2.5095 2.2658 1.4669 1.4669 1.7795 1.4915
0.7749 0.7749 0.8610 0.8586 0.8586 0.0386 0.6417 0.5546 0.5546 0.5765
0.5445 0.3903 0.3903 0.3667 0.3667 0.1666 0.1673 0.1706 0.3529 0.2017
0.3281 0.3151 0.2915 0.2982 0.2633 0.2750 0.2469 0.2399 0.2417 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.88231610
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403607.13107674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82301072
PAW double counting = 60923.96691950 -59302.12406851
entropy T*S EENTRO = -0.00162725
eigenvalues EBANDS = -2495.91694083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76220819 eV
energy without entropy = -415.76058094 energy(sigma->0) = -415.76166577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.1167755E-05 (-0.6420322E-07)
number of electron 674.0000010 magnetization -0.0086571
augmentation part 200.1625436 magnetization -0.0059788
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.201681 electrons x Angstroem
Tr[quadrupol] -14373.927408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001190 eV
added-field ion interaction -2.918788 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.73233668
Ewald energy TEWEN = 353663.78862550
-Hartree energ DENC = -403607.13408201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82298802
PAW double counting = 60923.96565600 -59302.12288258
entropy T*S EENTRO = -0.00162847
eigenvalues EBANDS = -2500.76385582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76220936 eV
energy without entropy = -415.76058088 energy(sigma->0) = -415.76166653
--------------------------------------------------------------------------------------------------------
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 -73.8227 2 -73.8120 3 -73.8163 4 -73.8256 5 -73.8221
6 -73.8248 7 -73.8208 8 -73.8244 9 -73.8302 10 -73.8116
11 -73.8224 12 -73.8099 13 -73.8268 14 -73.8212 15 -73.8271
16 -73.8173 17 -74.3345 18 -74.3480 19 -74.3311 20 -74.3356
21 -74.3330 22 -74.3441 23 -74.3281 24 -74.3521 25 -74.3374
26 -74.3349 27 -74.3396 28 -74.3332 29 -74.3464 30 -74.3421
31 -74.3412 32 -74.3458 33 -74.3541 34 -74.3338 35 -74.3618
36 -74.3393 37 -74.3317 38 -74.3255 39 -74.3360 40 -74.3369
41 -74.3360 42 -74.3327 43 -74.3395 44 -74.3340 45 -74.3207
46 -74.3358 47 -74.3617 48 -74.3267 49 -73.8288 50 -73.8051
51 -73.8519 52 -73.8187 53 -73.8801 54 -73.7913 55 -73.8330
56 -73.8231 57 -73.8191 58 -73.8169 59 -73.8183 60 -73.8190
61 -73.8287 62 -73.8670 63 -73.8027 64 -73.8225 65 -39.1746
66 -39.3310 67 -39.4368 68 -40.0050 69 -75.7314 70 -76.1948
71 -76.7195 72 -76.7080 73 -95.2574
E-fermi : -0.1704 XC(G=0): -5.1392 alpha+bet : -5.3881
Fermi energy: -0.1703801371
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9444 1.00000
2 -20.9945 1.00000
3 -20.7059 1.00000
4 -19.1233 1.00000
5 -12.0572 1.00000
6 -9.7683 1.00000
7 -8.9941 1.00000
8 -8.5108 1.00000
9 -8.4020 1.00000
10 -7.9315 1.00000
11 -7.9281 1.00000
12 -7.9266 1.00000
13 -7.9262 1.00000
14 -7.9236 1.00000
15 -7.9201 1.00000
16 -7.4419 1.00000
17 -7.2749 1.00000
18 -7.2398 1.00000
19 -6.9986 1.00000
20 -6.9969 1.00000
21 -6.9942 1.00000
22 -6.8575 1.00000
23 -6.8547 1.00000
24 -6.8541 1.00000
25 -6.8484 1.00000
26 -6.8384 1.00000
27 -6.8353 1.00000
28 -6.8337 1.00000
29 -6.8323 1.00000
30 -6.8312 1.00000
31 -6.5518 1.00000
32 -6.3945 1.00000
33 -6.3928 1.00000
34 -6.3914 1.00000
35 -6.1481 1.00000
36 -6.1118 1.00000
37 -6.0937 1.00000
38 -6.0922 1.00000
39 -6.0880 1.00000
40 -6.0870 1.00000
41 -6.0850 1.00000
42 -6.0834 1.00000
43 -6.0810 1.00000
44 -6.0800 1.00000
45 -6.0788 1.00000
46 -6.0758 1.00000
47 -6.0749 1.00000
48 -6.0709 1.00000
49 -6.0705 1.00000
50 -6.0448 1.00000
51 -5.9896 1.00000
52 -5.9844 1.00000
53 -5.9755 1.00000
54 -5.9268 1.00000
55 -5.9244 1.00000
56 -5.9224 1.00000
57 -5.9201 1.00000
58 -5.9190 1.00000
59 -5.9157 1.00000
60 -5.7648 1.00000
61 -5.7320 1.00000
62 -5.7287 1.00000
63 -5.7264 1.00000
64 -5.7224 1.00000
65 -5.7181 1.00000
66 -5.6073 1.00000
67 -5.6046 1.00000
68 -5.6009 1.00000
69 -5.5995 1.00000
70 -5.5968 1.00000
71 -5.5954 1.00000
72 -5.3154 1.00000
73 -5.2560 1.00000
74 -5.2538 1.00000
75 -5.2518 1.00000
76 -5.2504 1.00000
77 -5.2495 1.00000
78 -5.2255 1.00000
79 -5.1626 1.00000
80 -5.1566 1.00000
81 -5.1178 1.00000
82 -5.1061 1.00000
83 -5.1005 1.00000
84 -5.0906 1.00000
85 -5.0879 1.00000
86 -5.0864 1.00000
87 -5.0696 1.00000
88 -5.0527 1.00000
89 -5.0500 1.00000
90 -5.0472 1.00000
91 -5.0460 1.00000
92 -5.0453 1.00000
93 -5.0184 1.00000
94 -4.6649 1.00000
95 -4.6534 1.00000
96 -4.6486 1.00000
97 -4.6366 1.00000
98 -4.6358 1.00000
99 -4.6314 1.00000
100 -4.5947 1.00000
101 -4.5904 1.00000
102 -4.5857 1.00000
103 -4.5851 1.00000
104 -4.5810 1.00000
105 -4.5788 1.00000
106 -4.5776 1.00000
107 -4.5752 1.00000
108 -4.5750 1.00000
109 -4.5728 1.00000
110 -4.5679 1.00000
111 -4.5507 1.00000
112 -4.4674 1.00000
113 -4.4526 1.00000
114 -4.4471 1.00000
115 -4.4453 1.00000
116 -4.4446 1.00000
117 -4.4411 1.00000
118 -4.3946 1.00000
119 -4.1829 1.00000
120 -4.1621 1.00000
121 -4.1600 1.00000
122 -4.1577 1.00000
123 -4.1476 1.00000
124 -4.1463 1.00000
125 -4.1421 1.00000
126 -4.1387 1.00000
127 -4.1254 1.00000
128 -4.0745 1.00000
129 -4.0731 1.00000
130 -4.0642 1.00000
131 -4.0297 1.00000
132 -4.0100 1.00000
133 -4.0042 1.00000
134 -3.9977 1.00000
135 -3.9963 1.00000
136 -3.9888 1.00000
137 -3.9882 1.00000
138 -3.8771 1.00000
139 -3.8549 1.00000
140 -3.8539 1.00000
141 -3.8532 1.00000
142 -3.8483 1.00000
143 -3.8400 1.00000
144 -3.8391 1.00000
145 -3.8333 1.00000
146 -3.8331 1.00000
147 -3.7218 1.00000
148 -3.7200 1.00000
149 -3.7014 1.00000
150 -3.6253 1.00000
151 -3.6225 1.00000
152 -3.6166 1.00000
153 -3.6152 1.00000
154 -3.6126 1.00000
155 -3.6058 1.00000
156 -3.5326 1.00000
157 -3.5281 1.00000
158 -3.5181 1.00000
159 -3.5033 1.00000
160 -3.3722 1.00000
161 -3.3674 1.00000
162 -3.3664 1.00000
163 -3.3628 1.00000
164 -3.3578 1.00000
165 -3.3567 1.00000
166 -3.2909 1.00000
167 -3.2665 1.00000
168 -3.2600 1.00000
169 -3.2594 1.00000
170 -3.2502 1.00000
171 -3.2450 1.00000
172 -3.2422 1.00000
173 -3.2303 1.00000
174 -3.2013 1.00000
175 -3.1900 1.00000
176 -3.1882 1.00000
177 -3.1783 1.00000
178 -3.1746 1.00000
179 -3.1733 1.00000
180 -3.1680 1.00000
181 -3.1676 1.00000
182 -3.1657 1.00000
183 -3.1616 1.00000
184 -3.1587 1.00000
185 -3.1569 1.00000
186 -3.1565 1.00000
187 -3.1526 1.00000
188 -3.1493 1.00000
189 -3.1457 1.00000
190 -3.1436 1.00000
191 -3.1387 1.00000
192 -3.1365 1.00000
193 -3.1302 1.00000
194 -3.0603 1.00000
195 -3.0425 1.00000
196 -3.0299 1.00000
197 -3.0260 1.00000
198 -3.0224 1.00000
199 -3.0165 1.00000
200 -3.0038 1.00000
201 -2.9904 1.00000
202 -2.9723 1.00000
203 -2.9658 1.00000
204 -2.9578 1.00000
205 -2.9502 1.00000
206 -2.9467 1.00000
207 -2.9093 1.00000
208 -2.8808 1.00000
209 -2.8771 1.00000
210 -2.8646 1.00000
211 -2.8516 1.00000
212 -2.8451 1.00000
213 -2.8383 1.00000
214 -2.8356 1.00000
215 -2.8240 1.00000
216 -2.7327 1.00000
217 -2.5587 1.00000
218 -2.4659 1.00000
219 -2.4638 1.00000
220 -2.4563 1.00000
221 -2.4540 1.00000
222 -2.4501 1.00000
223 -2.4481 1.00000
224 -2.4019 1.00000
225 -2.3995 1.00000
226 -2.3955 1.00000
227 -2.3935 1.00000
228 -2.3914 1.00000
229 -2.3880 1.00000
230 -2.3389 1.00000
231 -2.3334 1.00000
232 -2.3269 1.00000
233 -2.2863 1.00000
234 -2.2713 1.00000
235 -2.2474 1.00000
236 -2.1928 1.00000
237 -2.1882 1.00000
238 -2.1870 1.00000
239 -2.1819 1.00000
240 -2.1810 1.00000
241 -2.1759 1.00000
242 -2.1517 1.00000
243 -2.1028 1.00000
244 -2.0982 1.00000
245 -2.0955 1.00000
246 -2.0837 1.00000
247 -2.0422 1.00000
248 -1.9853 1.00000
249 -1.8175 1.00000
250 -1.8068 1.00000
251 -1.8004 1.00000
252 -1.7967 1.00000
253 -1.7964 1.00000
254 -1.7906 1.00000
255 -1.7574 1.00000
256 -1.7394 1.00000
257 -1.7227 1.00000
258 -1.7181 1.00000
259 -1.7147 1.00000
260 -1.7122 1.00000
261 -1.7106 1.00000
262 -1.7057 1.00000
263 -1.6845 1.00000
264 -1.6836 1.00000
265 -1.6802 1.00000
266 -1.6768 1.00000
267 -1.6748 1.00000
268 -1.6688 1.00000
269 -1.5126 1.00000
270 -1.5074 1.00000
271 -1.5028 1.00000
272 -1.4976 1.00000
273 -1.4967 1.00000
274 -1.4931 1.00000
275 -1.4430 1.00000
276 -1.4389 1.00000
277 -1.4372 1.00000
278 -1.4296 1.00000
279 -1.4251 1.00000
280 -1.3980 1.00000
281 -1.3901 1.00000
282 -1.3836 1.00000
283 -1.3824 1.00000
284 -1.3753 1.00000
285 -1.3621 1.00000
286 -1.3543 1.00000
287 -1.3465 1.00000
288 -1.2484 1.00000
289 -1.2331 1.00000
290 -1.2294 1.00000
291 -1.2246 1.00000
292 -1.2198 1.00000
293 -1.2142 1.00000
294 -1.2080 1.00000
295 -1.1151 1.00000
296 -1.1115 1.00000
297 -1.1081 1.00000
298 -0.9351 1.00000
299 -0.9272 1.00000
300 -0.9051 1.00000
301 -0.7104 1.00000
302 -0.7063 1.00000
303 -0.7028 1.00000
304 -0.7022 1.00000
305 -0.6992 1.00000
306 -0.6977 1.00000
307 -0.6380 1.00000
308 -0.6338 1.00000
309 -0.5569 1.00000
310 -0.5120 1.00000
311 -0.5071 1.00000
312 -0.5035 1.00000
313 -0.5007 1.00000
314 -0.4899 1.00000
315 -0.4523 1.00000
316 -0.3885 1.00000
317 -0.3791 1.00000
318 -0.3542 1.00000
319 -0.3030 1.00057
320 -0.3010 1.00069
321 -0.2994 1.00080
322 -0.1963 0.88009
323 -0.1836 0.71553
324 -0.1395 0.07236
325 -0.1383 0.06240
326 -0.1343 0.03289
327 -0.1323 0.02020
328 -0.1298 0.00729
329 -0.1271 -0.00483
330 -0.1251 -0.01241
331 -0.1236 -0.01701
332 -0.1225 -0.02027
333 -0.1152 -0.03285
334 -0.1127 -0.03458
335 -0.1075 -0.03530
336 -0.0687 -0.00715
337 -0.0681 -0.00689
338 -0.0648 -0.00549
339 0.0773 -0.00000
340 0.0909 -0.00000
341 0.0971 -0.00000
342 0.1068 -0.00000
343 0.1091 -0.00000
344 0.1104 -0.00000
345 0.1128 -0.00000
346 0.1151 -0.00000
347 0.1278 -0.00000
348 0.1311 -0.00000
349 0.1343 -0.00000
350 0.1347 -0.00000
351 0.1382 -0.00000
352 0.1399 -0.00000
353 0.2134 -0.00000
354 0.4169 -0.00000
355 0.4191 -0.00000
356 0.4205 -0.00000
357 0.4432 -0.00000
358 0.4441 -0.00000
359 0.4455 -0.00000
360 0.4944 -0.00000
361 0.7278 -0.00000
362 0.7820 -0.00000
363 0.8114 -0.00000
364 0.9282 -0.00000
365 1.8981 0.00000
366 1.8996 0.00000
367 1.9004 0.00000
368 1.9011 0.00000
369 1.9025 0.00000
370 1.9031 0.00000
371 2.1788 0.00000
372 2.1917 0.00000
373 2.2067 0.00000
374 2.2152 0.00000
375 2.2188 0.00000
376 2.2268 0.00000
377 2.2446 0.00000
378 2.2597 0.00000
379 2.3455 0.00000
380 2.4256 0.00000
381 2.4339 0.00000
382 2.4402 0.00000
383 2.4406 0.00000
384 2.4517 0.00000
385 2.4931 0.00000
386 2.5644 0.00000
387 2.5720 0.00000
388 2.5783 0.00000
389 2.9081 0.00000
390 2.9103 0.00000
391 2.9239 0.00000
392 3.4997 0.00000
393 3.5390 0.00000
394 3.5438 0.00000
395 3.5631 0.00000
396 3.5799 0.00000
397 3.6140 0.00000
398 3.9864 0.00000
399 4.4279 0.00000
400 4.4941 0.00000
401 4.5156 0.00000
402 4.5312 0.00000
403 4.6010 0.00000
404 4.6122 0.00000
405 4.7238 0.00000
406 5.0913 0.00000
407 5.2007 0.00000
408 5.3482 0.00000
409 5.3848 0.00000
410 5.4014 0.00000
411 5.4244 0.00000
412 5.4479 0.00000
413 5.4562 0.00000
414 5.4922 0.00000
415 5.7903 0.00000
416 5.8588 0.00000
417 5.8622 0.00000
418 5.8877 0.00000
419 5.9654 0.00000
420 5.9738 0.00000
421 5.9910 0.00000
422 6.0928 0.00000
423 6.2029 0.00000
424 6.2760 0.00000
425 6.3636 0.00000
426 6.3912 0.00000
427 6.4053 0.00000
428 6.4468 0.00000
429 6.4550 0.00000
430 6.5697 0.00000
431 6.5989 0.00000
432 6.6572 0.00000
433 6.7227 0.00000
434 6.7473 0.00000
435 6.7629 0.00000
436 6.7811 0.00000
437 6.9214 0.00000
438 7.0865 0.00000
439 7.1216 0.00000
440 7.1809 0.00000
441 7.2161 0.00000
442 7.2273 0.00000
443 7.2633 0.00000
444 7.2846 0.00000
445 7.3312 0.00000
446 7.3809 0.00000
447 7.3950 0.00000
448 7.4221 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9443 1.00000
2 -20.9945 1.00000
3 -20.7058 1.00000
4 -19.1233 1.00000
5 -12.0571 1.00000
6 -9.5251 1.00000
7 -8.9965 1.00000
8 -8.8391 1.00000
9 -8.5104 1.00000
10 -8.2325 1.00000
11 -8.2304 1.00000
12 -8.1640 1.00000
13 -7.5393 1.00000
14 -7.4149 1.00000
15 -7.3424 1.00000
16 -7.3392 1.00000
17 -7.2136 1.00000
18 -7.0431 1.00000
19 -7.0149 1.00000
20 -7.0067 1.00000
21 -6.9985 1.00000
22 -6.9937 1.00000
23 -6.8272 1.00000
24 -6.8246 1.00000
25 -6.7709 1.00000
26 -6.6694 1.00000
27 -6.6684 1.00000
28 -6.6320 1.00000
29 -6.6029 1.00000
30 -6.6010 1.00000
31 -6.5563 1.00000
32 -6.5015 1.00000
33 -6.4963 1.00000
34 -6.4646 1.00000
35 -6.3876 1.00000
36 -6.3851 1.00000
37 -6.3783 1.00000
38 -6.2800 1.00000
39 -6.2696 1.00000
40 -6.2670 1.00000
41 -6.2425 1.00000
42 -6.2386 1.00000
43 -6.1373 1.00000
44 -6.1279 1.00000
45 -6.1181 1.00000
46 -6.1043 1.00000
47 -6.0794 1.00000
48 -6.0259 1.00000
49 -6.0151 1.00000
50 -5.9566 1.00000
51 -5.9545 1.00000
52 -5.9299 1.00000
53 -5.9254 1.00000
54 -5.9063 1.00000
55 -5.9016 1.00000
56 -5.8935 1.00000
57 -5.8805 1.00000
58 -5.8675 1.00000
59 -5.8648 1.00000
60 -5.8570 1.00000
61 -5.8519 1.00000
62 -5.8488 1.00000
63 -5.8443 1.00000
64 -5.7693 1.00000
65 -5.7676 1.00000
66 -5.6976 1.00000
67 -5.6945 1.00000
68 -5.6406 1.00000
69 -5.6078 1.00000
70 -5.5983 1.00000
71 -5.5244 1.00000
72 -5.5191 1.00000
73 -5.5079 1.00000
74 -5.5044 1.00000
75 -5.4396 1.00000
76 -5.4380 1.00000
77 -5.3311 1.00000
78 -5.3162 1.00000
79 -5.2582 1.00000
80 -5.2051 1.00000
81 -5.1899 1.00000
82 -5.1388 1.00000
83 -5.1368 1.00000
84 -5.0935 1.00000
85 -5.0784 1.00000
86 -5.0493 1.00000
87 -4.9893 1.00000
88 -4.9805 1.00000
89 -4.9654 1.00000
90 -4.9580 1.00000
91 -4.9223 1.00000
92 -4.9188 1.00000
93 -4.8989 1.00000
94 -4.8802 1.00000
95 -4.8518 1.00000
96 -4.7981 1.00000
97 -4.7935 1.00000
98 -4.7402 1.00000
99 -4.7313 1.00000
100 -4.6920 1.00000
101 -4.6886 1.00000
102 -4.6681 1.00000
103 -4.6613 1.00000
104 -4.6536 1.00000
105 -4.6188 1.00000
106 -4.6149 1.00000
107 -4.5419 1.00000
108 -4.5376 1.00000
109 -4.5153 1.00000
110 -4.5034 1.00000
111 -4.4778 1.00000
112 -4.4678 1.00000
113 -4.4340 1.00000
114 -4.4190 1.00000
115 -4.4020 1.00000
116 -4.3666 1.00000
117 -4.2820 1.00000
118 -4.2790 1.00000
119 -4.2664 1.00000
120 -4.2389 1.00000
121 -4.2327 1.00000
122 -4.1747 1.00000
123 -4.1613 1.00000
124 -4.0932 1.00000
125 -4.0801 1.00000
126 -4.0768 1.00000
127 -4.0705 1.00000
128 -4.0419 1.00000
129 -4.0330 1.00000
130 -3.9924 1.00000
131 -3.9775 1.00000
132 -3.9694 1.00000
133 -3.9670 1.00000
134 -3.9559 1.00000
135 -3.9249 1.00000
136 -3.8998 1.00000
137 -3.8967 1.00000
138 -3.8749 1.00000
139 -3.8681 1.00000
140 -3.8488 1.00000
141 -3.8451 1.00000
142 -3.8164 1.00000
143 -3.7941 1.00000
144 -3.7818 1.00000
145 -3.7017 1.00000
146 -3.6824 1.00000
147 -3.6797 1.00000
148 -3.6675 1.00000
149 -3.6626 1.00000
150 -3.6527 1.00000
151 -3.6506 1.00000
152 -3.6282 1.00000
153 -3.5982 1.00000
154 -3.5809 1.00000
155 -3.5688 1.00000
156 -3.5475 1.00000
157 -3.5437 1.00000
158 -3.5309 1.00000
159 -3.5071 1.00000
160 -3.5001 1.00000
161 -3.4640 1.00000
162 -3.4590 1.00000
163 -3.4568 1.00000
164 -3.4508 1.00000
165 -3.4445 1.00000
166 -3.4292 1.00000
167 -3.4074 1.00000
168 -3.3959 1.00000
169 -3.3823 1.00000
170 -3.3439 1.00000
171 -3.3389 1.00000
172 -3.3270 1.00000
173 -3.3125 1.00000
174 -3.3042 1.00000
175 -3.2931 1.00000
176 -3.2846 1.00000
177 -3.2735 1.00000
178 -3.2609 1.00000
179 -3.2559 1.00000
180 -3.2400 1.00000
181 -3.2136 1.00000
182 -3.1913 1.00000
183 -3.1762 1.00000
184 -3.1573 1.00000
185 -3.1476 1.00000
186 -3.1378 1.00000
187 -3.1324 1.00000
188 -3.1252 1.00000
189 -3.1073 1.00000
190 -3.1027 1.00000
191 -3.0955 1.00000
192 -3.0929 1.00000
193 -3.0871 1.00000
194 -3.0692 1.00000
195 -3.0618 1.00000
196 -3.0543 1.00000
197 -3.0168 1.00000
198 -2.9927 1.00000
199 -2.9666 1.00000
200 -2.9193 1.00000
201 -2.8988 1.00000
202 -2.8775 1.00000
203 -2.8551 1.00000
204 -2.8142 1.00000
205 -2.8007 1.00000
206 -2.7868 1.00000
207 -2.7823 1.00000
208 -2.7601 1.00000
209 -2.7052 1.00000
210 -2.6889 1.00000
211 -2.6748 1.00000
212 -2.6710 1.00000
213 -2.6676 1.00000
214 -2.6455 1.00000
215 -2.5187 1.00000
216 -2.5077 1.00000
217 -2.5040 1.00000
218 -2.4976 1.00000
219 -2.4801 1.00000
220 -2.4542 1.00000
221 -2.3625 1.00000
222 -2.3425 1.00000
223 -2.3391 1.00000
224 -2.3372 1.00000
225 -2.3324 1.00000
226 -2.3292 1.00000
227 -2.3235 1.00000
228 -2.3182 1.00000
229 -2.3055 1.00000
230 -2.2979 1.00000
231 -2.2866 1.00000
232 -2.2605 1.00000
233 -2.2410 1.00000
234 -2.2323 1.00000
235 -2.2198 1.00000
236 -2.2091 1.00000
237 -2.1659 1.00000
238 -2.1344 1.00000
239 -2.1325 1.00000
240 -2.1147 1.00000
241 -2.0960 1.00000
242 -2.0653 1.00000
243 -2.0543 1.00000
244 -2.0277 1.00000
245 -1.9796 1.00000
246 -1.9517 1.00000
247 -1.9250 1.00000
248 -1.9042 1.00000
249 -1.8892 1.00000
250 -1.8756 1.00000
251 -1.8603 1.00000
252 -1.8506 1.00000
253 -1.7707 1.00000
254 -1.7639 1.00000
255 -1.7438 1.00000
256 -1.7167 1.00000
257 -1.6709 1.00000
258 -1.6687 1.00000
259 -1.5816 1.00000
260 -1.5659 1.00000
261 -1.5608 1.00000
262 -1.5374 1.00000
263 -1.5345 1.00000
264 -1.5196 1.00000
265 -1.5163 1.00000
266 -1.4733 1.00000
267 -1.4642 1.00000
268 -1.3919 1.00000
269 -1.3768 1.00000
270 -1.3570 1.00000
271 -1.3526 1.00000
272 -1.3485 1.00000
273 -1.3365 1.00000
274 -1.3044 1.00000
275 -1.2942 1.00000
276 -1.2765 1.00000
277 -1.2711 1.00000
278 -1.2680 1.00000
279 -1.2642 1.00000
280 -1.2535 1.00000
281 -1.2318 1.00000
282 -1.2228 1.00000
283 -1.2171 1.00000
284 -1.1834 1.00000
285 -1.1709 1.00000
286 -1.1451 1.00000
287 -1.1383 1.00000
288 -1.1156 1.00000
289 -1.1025 1.00000
290 -1.0659 1.00000
291 -1.0614 1.00000
292 -1.0205 1.00000
293 -1.0023 1.00000
294 -1.0012 1.00000
295 -0.9993 1.00000
296 -0.9888 1.00000
297 -0.9628 1.00000
298 -0.8395 1.00000
299 -0.8363 1.00000
300 -0.7995 1.00000
301 -0.7866 1.00000
302 -0.7795 1.00000
303 -0.7721 1.00000
304 -0.7446 1.00000
305 -0.7260 1.00000
306 -0.7167 1.00000
307 -0.6703 1.00000
308 -0.6604 1.00000
309 -0.6431 1.00000
310 -0.6106 1.00000
311 -0.5980 1.00000
312 -0.5958 1.00000
313 -0.5861 1.00000
314 -0.5455 1.00000
315 -0.5336 1.00000
316 -0.5300 1.00000
317 -0.4842 1.00000
318 -0.4825 1.00000
319 -0.4747 1.00000
320 -0.4679 1.00000
321 -0.4179 1.00000
322 -0.4110 1.00000
323 -0.3799 1.00000
324 -0.3779 1.00000
325 -0.3585 1.00000
326 -0.3543 1.00000
327 -0.3513 1.00000
328 -0.3354 1.00002
329 -0.3336 1.00002
330 -0.3027 1.00058
331 -0.2973 1.00097
332 -0.2886 1.00207
333 -0.2864 1.00248
334 -0.2837 1.00309
335 -0.2707 1.00785
336 -0.2615 1.01357
337 -0.1802 0.66328
338 -0.1613 0.34912
339 -0.1580 0.29709
340 -0.1545 0.24500
341 -0.1051 -0.03458
342 -0.1000 -0.03149
343 -0.0940 -0.02642
344 -0.0857 -0.01880
345 -0.0846 -0.01790
346 -0.0815 -0.01528
347 -0.0544 -0.00249
348 -0.0518 -0.00202
349 0.0717 -0.00000
350 0.1006 -0.00000
351 0.1092 -0.00000
352 0.1343 -0.00000
353 0.1369 -0.00000
354 0.1650 -0.00000
355 0.1686 -0.00000
356 0.1800 -0.00000
357 0.3713 -0.00000
358 0.4852 -0.00000
359 0.5075 -0.00000
360 0.5088 -0.00000
361 0.5926 -0.00000
362 0.6316 -0.00000
363 0.6769 -0.00000
364 0.6911 -0.00000
365 0.7204 -0.00000
366 0.9090 -0.00000
367 1.3375 0.00000
368 1.4487 0.00000
369 1.4531 0.00000
370 1.5568 0.00000
371 1.6235 0.00000
372 1.7220 0.00000
373 1.7627 0.00000
374 1.8172 0.00000
375 1.8196 0.00000
376 1.9362 0.00000
377 1.9751 0.00000
378 2.1429 0.00000
379 2.1553 0.00000
380 2.3257 0.00000
381 2.3403 0.00000
382 2.7911 0.00000
383 2.8096 0.00000
384 2.8300 0.00000
385 2.8648 0.00000
386 3.0440 0.00000
387 3.1161 0.00000
388 3.3619 0.00000
389 3.3646 0.00000
390 3.3873 0.00000
391 3.4144 0.00000
392 3.7879 0.00000
393 3.8476 0.00000
394 3.9311 0.00000
395 4.0239 0.00000
396 4.0692 0.00000
397 4.1279 0.00000
398 4.1475 0.00000
399 4.1961 0.00000
400 4.2971 0.00000
401 4.3088 0.00000
402 4.7327 0.00000
403 5.0630 0.00000
404 5.0946 0.00000
405 5.0977 0.00000
406 5.2575 0.00000
407 5.2991 0.00000
408 5.3364 0.00000
409 5.4344 0.00000
410 5.4609 0.00000
411 5.4894 0.00000
412 5.5484 0.00000
413 5.5830 0.00000
414 5.7009 0.00000
415 5.7838 0.00000
416 5.7965 0.00000
417 5.8627 0.00000
418 5.9071 0.00000
419 5.9460 0.00000
420 5.9795 0.00000
421 6.0129 0.00000
422 6.0244 0.00000
423 6.0317 0.00000
424 6.0422 0.00000
425 6.0476 0.00000
426 6.1049 0.00000
427 6.1261 0.00000
428 6.1600 0.00000
429 6.2927 0.00000
430 6.3632 0.00000
431 6.3823 0.00000
432 6.6027 0.00000
433 6.6377 0.00000
434 6.6930 0.00000
435 6.7471 0.00000
436 6.7896 0.00000
437 6.8137 0.00000
438 6.8348 0.00000
439 6.8499 0.00000
440 6.8655 0.00000
441 6.8795 0.00000
442 6.9101 0.00000
443 6.9846 0.00000
444 7.0039 0.00000
445 7.0343 0.00000
446 7.0702 0.00000
447 7.0996 0.00000
448 7.2681 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.9443 1.00000
2 -20.9945 1.00000
3 -20.7058 1.00000
4 -19.1232 1.00000
5 -12.0571 1.00000
6 -9.5251 1.00000
7 -8.9966 1.00000
8 -8.8383 1.00000
9 -8.5114 1.00000
10 -8.2323 1.00000
11 -8.2301 1.00000
12 -8.1641 1.00000
13 -7.5369 1.00000
14 -7.4180 1.00000
15 -7.3432 1.00000
16 -7.3402 1.00000
17 -7.2124 1.00000
18 -7.0427 1.00000
19 -7.0148 1.00000
20 -7.0058 1.00000
21 -6.9995 1.00000
22 -6.9909 1.00000
23 -6.8272 1.00000
24 -6.8253 1.00000
25 -6.7708 1.00000
26 -6.6695 1.00000
27 -6.6682 1.00000
28 -6.6318 1.00000
29 -6.6032 1.00000
30 -6.6017 1.00000
31 -6.5568 1.00000
32 -6.5018 1.00000
33 -6.4953 1.00000
34 -6.4635 1.00000
35 -6.3871 1.00000
36 -6.3853 1.00000
37 -6.3772 1.00000
38 -6.2814 1.00000
39 -6.2680 1.00000
40 -6.2671 1.00000
41 -6.2418 1.00000
42 -6.2389 1.00000
43 -6.1363 1.00000
44 -6.1287 1.00000
45 -6.1249 1.00000
46 -6.1045 1.00000
47 -6.0658 1.00000
48 -6.0314 1.00000
49 -6.0114 1.00000
50 -5.9599 1.00000
51 -5.9563 1.00000
52 -5.9346 1.00000
53 -5.9269 1.00000
54 -5.9106 1.00000
55 -5.9024 1.00000
56 -5.8875 1.00000
57 -5.8773 1.00000
58 -5.8682 1.00000
59 -5.8655 1.00000
60 -5.8605 1.00000
61 -5.8503 1.00000
62 -5.8456 1.00000
63 -5.8451 1.00000
64 -5.7757 1.00000
65 -5.7672 1.00000
66 -5.6981 1.00000
67 -5.6958 1.00000
68 -5.6344 1.00000
69 -5.6117 1.00000
70 -5.5970 1.00000
71 -5.5279 1.00000
72 -5.5186 1.00000
73 -5.5085 1.00000
74 -5.5056 1.00000
75 -5.4404 1.00000
76 -5.4375 1.00000
77 -5.3428 1.00000
78 -5.3173 1.00000
79 -5.2601 1.00000
80 -5.2004 1.00000
81 -5.1762 1.00000
82 -5.1388 1.00000
83 -5.1354 1.00000
84 -5.0919 1.00000
85 -5.0862 1.00000
86 -5.0474 1.00000
87 -4.9891 1.00000
88 -4.9816 1.00000
89 -4.9632 1.00000
90 -4.9540 1.00000
91 -4.9197 1.00000
92 -4.9183 1.00000
93 -4.8962 1.00000
94 -4.8876 1.00000
95 -4.8469 1.00000
96 -4.7977 1.00000
97 -4.7930 1.00000
98 -4.7399 1.00000
99 -4.7322 1.00000
100 -4.6910 1.00000
101 -4.6890 1.00000
102 -4.6666 1.00000
103 -4.6592 1.00000
104 -4.6553 1.00000
105 -4.6172 1.00000
106 -4.6144 1.00000
107 -4.5403 1.00000
108 -4.5378 1.00000
109 -4.5162 1.00000
110 -4.5023 1.00000
111 -4.4808 1.00000
112 -4.4656 1.00000
113 -4.4317 1.00000
114 -4.4190 1.00000
115 -4.4052 1.00000
116 -4.3675 1.00000
117 -4.2827 1.00000
118 -4.2787 1.00000
119 -4.2608 1.00000
120 -4.2405 1.00000
121 -4.2359 1.00000
122 -4.1776 1.00000
123 -4.1634 1.00000
124 -4.0924 1.00000
125 -4.0814 1.00000
126 -4.0773 1.00000
127 -4.0761 1.00000
128 -4.0437 1.00000
129 -4.0322 1.00000
130 -3.9870 1.00000
131 -3.9794 1.00000
132 -3.9687 1.00000
133 -3.9661 1.00000
134 -3.9602 1.00000
135 -3.9291 1.00000
136 -3.9014 1.00000
137 -3.8951 1.00000
138 -3.8772 1.00000
139 -3.8673 1.00000
140 -3.8469 1.00000
141 -3.8449 1.00000
142 -3.8143 1.00000
143 -3.7860 1.00000
144 -3.7813 1.00000
145 -3.7080 1.00000
146 -3.6836 1.00000
147 -3.6742 1.00000
148 -3.6696 1.00000
149 -3.6636 1.00000
150 -3.6529 1.00000
151 -3.6496 1.00000
152 -3.6259 1.00000
153 -3.5984 1.00000
154 -3.5808 1.00000
155 -3.5712 1.00000
156 -3.5450 1.00000
157 -3.5396 1.00000
158 -3.5280 1.00000
159 -3.5105 1.00000
160 -3.4941 1.00000
161 -3.4637 1.00000
162 -3.4589 1.00000
163 -3.4574 1.00000
164 -3.4477 1.00000
165 -3.4417 1.00000
166 -3.4200 1.00000
167 -3.4069 1.00000
168 -3.3955 1.00000
169 -3.3854 1.00000
170 -3.3424 1.00000
171 -3.3358 1.00000
172 -3.3266 1.00000
173 -3.3075 1.00000
174 -3.2979 1.00000
175 -3.2929 1.00000
176 -3.2855 1.00000
177 -3.2724 1.00000
178 -3.2590 1.00000
179 -3.2539 1.00000
180 -3.2435 1.00000
181 -3.2110 1.00000
182 -3.1820 1.00000
183 -3.1727 1.00000
184 -3.1619 1.00000
185 -3.1508 1.00000
186 -3.1393 1.00000
187 -3.1374 1.00000
188 -3.1201 1.00000
189 -3.1151 1.00000
190 -3.1015 1.00000
191 -3.0964 1.00000
192 -3.0946 1.00000
193 -3.0885 1.00000
194 -3.0758 1.00000
195 -3.0635 1.00000
196 -3.0593 1.00000
197 -3.0211 1.00000
198 -2.9951 1.00000
199 -2.9816 1.00000
200 -2.9253 1.00000
201 -2.8894 1.00000
202 -2.8805 1.00000
203 -2.8611 1.00000
204 -2.8088 1.00000
205 -2.8024 1.00000
206 -2.7849 1.00000
207 -2.7815 1.00000
208 -2.7488 1.00000
209 -2.7413 1.00000
210 -2.6848 1.00000
211 -2.6758 1.00000
212 -2.6682 1.00000
213 -2.6552 1.00000
214 -2.6263 1.00000
215 -2.5261 1.00000
216 -2.5096 1.00000
217 -2.5052 1.00000
218 -2.4995 1.00000
219 -2.4956 1.00000
220 -2.4545 1.00000
221 -2.3624 1.00000
222 -2.3443 1.00000
223 -2.3404 1.00000
224 -2.3361 1.00000
225 -2.3340 1.00000
226 -2.3293 1.00000
227 -2.3249 1.00000
228 -2.3217 1.00000
229 -2.3026 1.00000
230 -2.2977 1.00000
231 -2.2800 1.00000
232 -2.2614 1.00000
233 -2.2437 1.00000
234 -2.2335 1.00000
235 -2.2228 1.00000
236 -2.2076 1.00000
237 -2.1587 1.00000
238 -2.1290 1.00000
239 -2.1228 1.00000
240 -2.1194 1.00000
241 -2.0852 1.00000
242 -2.0691 1.00000
243 -2.0480 1.00000
244 -2.0363 1.00000
245 -1.9695 1.00000
246 -1.9510 1.00000
247 -1.9231 1.00000
248 -1.9092 1.00000
249 -1.8930 1.00000
250 -1.8776 1.00000
251 -1.8589 1.00000
252 -1.8500 1.00000
253 -1.7734 1.00000
254 -1.7637 1.00000
255 -1.7439 1.00000
256 -1.7315 1.00000
257 -1.6706 1.00000
258 -1.6673 1.00000
259 -1.5841 1.00000
260 -1.5668 1.00000
261 -1.5632 1.00000
262 -1.5387 1.00000
263 -1.5311 1.00000
264 -1.5201 1.00000
265 -1.5174 1.00000
266 -1.4741 1.00000
267 -1.4602 1.00000
268 -1.3913 1.00000
269 -1.3744 1.00000
270 -1.3547 1.00000
271 -1.3522 1.00000
272 -1.3437 1.00000
273 -1.3338 1.00000
274 -1.3062 1.00000
275 -1.2938 1.00000
276 -1.2764 1.00000
277 -1.2722 1.00000
278 -1.2694 1.00000
279 -1.2647 1.00000
280 -1.2518 1.00000
281 -1.2318 1.00000
282 -1.2245 1.00000
283 -1.2106 1.00000
284 -1.1958 1.00000
285 -1.1682 1.00000
286 -1.1495 1.00000
287 -1.1387 1.00000
288 -1.1188 1.00000
289 -1.1064 1.00000
290 -1.0667 1.00000
291 -1.0609 1.00000
292 -1.0197 1.00000
293 -1.0027 1.00000
294 -1.0017 1.00000
295 -0.9922 1.00000
296 -0.9882 1.00000
297 -0.9642 1.00000
298 -0.8407 1.00000
299 -0.8345 1.00000
300 -0.8015 1.00000
301 -0.7874 1.00000
302 -0.7796 1.00000
303 -0.7733 1.00000
304 -0.7293 1.00000
305 -0.7255 1.00000
306 -0.7188 1.00000
307 -0.6706 1.00000
308 -0.6602 1.00000
309 -0.6455 1.00000
310 -0.6103 1.00000
311 -0.5999 1.00000
312 -0.5959 1.00000
313 -0.5778 1.00000
314 -0.5459 1.00000
315 -0.5334 1.00000
316 -0.5303 1.00000
317 -0.4902 1.00000
318 -0.4781 1.00000
319 -0.4771 1.00000
320 -0.4643 1.00000
321 -0.4196 1.00000
322 -0.4125 1.00000
323 -0.3836 1.00000
324 -0.3771 1.00000
325 -0.3567 1.00000
326 -0.3539 1.00000
327 -0.3486 1.00000
328 -0.3365 1.00001
329 -0.3330 1.00002
330 -0.3038 1.00053
331 -0.2962 1.00108
332 -0.2917 1.00160
333 -0.2868 1.00241
334 -0.2832 1.00320
335 -0.2738 1.00638
336 -0.2585 1.01592
337 -0.1828 0.70251
338 -0.1633 0.38208
339 -0.1587 0.30862
340 -0.1539 0.23753
341 -0.1060 -0.03489
342 -0.1006 -0.03194
343 -0.0945 -0.02689
344 -0.0887 -0.02149
345 -0.0866 -0.01965
346 -0.0805 -0.01453
347 -0.0539 -0.00241
348 -0.0517 -0.00201
349 0.0692 -0.00000
350 0.0993 -0.00000
351 0.1098 -0.00000
352 0.1369 -0.00000
353 0.1397 -0.00000
354 0.1659 -0.00000
355 0.1695 -0.00000
356 0.1805 -0.00000
357 0.3729 -0.00000
358 0.4864 -0.00000
359 0.5070 -0.00000
360 0.5102 -0.00000
361 0.6007 -0.00000
362 0.6291 -0.00000
363 0.6883 -0.00000
364 0.6950 -0.00000
365 0.7381 -0.00000
366 0.8958 -0.00000
367 1.3309 0.00000
368 1.4488 0.00000
369 1.4507 0.00000
370 1.5530 0.00000
371 1.6148 0.00000
372 1.7202 0.00000
373 1.7647 0.00000
374 1.8164 0.00000
375 1.8182 0.00000
376 1.9324 0.00000
377 1.9914 0.00000
378 2.1412 0.00000
379 2.1522 0.00000
380 2.3243 0.00000
381 2.3360 0.00000
382 2.7947 0.00000
383 2.8093 0.00000
384 2.8322 0.00000
385 2.8621 0.00000
386 3.0397 0.00000
387 3.1064 0.00000
388 3.3626 0.00000
389 3.3648 0.00000
390 3.3805 0.00000
391 3.4224 0.00000
392 3.8017 0.00000
393 3.8416 0.00000
394 3.9516 0.00000
395 4.0229 0.00000
396 4.0824 0.00000
397 4.0937 0.00000
398 4.1516 0.00000
399 4.1797 0.00000
400 4.2957 0.00000
401 4.3143 0.00000
402 4.7782 0.00000
403 5.0409 0.00000
404 5.0935 0.00000
405 5.0987 0.00000
406 5.2471 0.00000
407 5.3086 0.00000
408 5.3458 0.00000
409 5.4390 0.00000
410 5.4788 0.00000
411 5.5086 0.00000
412 5.5318 0.00000
413 5.5598 0.00000
414 5.6487 0.00000
415 5.7786 0.00000
416 5.7976 0.00000
417 5.8196 0.00000
418 5.8875 0.00000
419 5.9437 0.00000
420 5.9824 0.00000
421 6.0117 0.00000
422 6.0286 0.00000
423 6.0326 0.00000
424 6.0386 0.00000
425 6.1026 0.00000
426 6.1207 0.00000
427 6.1434 0.00000
428 6.2110 0.00000
429 6.2963 0.00000
430 6.3459 0.00000
431 6.3831 0.00000
432 6.5912 0.00000
433 6.6289 0.00000
434 6.6946 0.00000
435 6.7632 0.00000
436 6.7801 0.00000
437 6.8034 0.00000
438 6.8331 0.00000
439 6.8579 0.00000
440 6.8753 0.00000
441 6.9060 0.00000
442 6.9343 0.00000
443 6.9852 0.00000
444 7.0295 0.00000
445 7.0493 0.00000
446 7.0909 0.00000
447 7.1592 0.00000
448 7.2409 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -22.9443 1.00000
2 -20.9945 1.00000
3 -20.7058 1.00000
4 -19.1233 1.00000
5 -12.0571 1.00000
6 -9.5253 1.00000
7 -8.9972 1.00000
8 -8.8386 1.00000
9 -8.5102 1.00000
10 -8.2322 1.00000
11 -8.2304 1.00000
12 -8.1638 1.00000
13 -7.5396 1.00000
14 -7.4136 1.00000
15 -7.3406 1.00000
16 -7.3394 1.00000
17 -7.2164 1.00000
18 -7.0425 1.00000
19 -7.0151 1.00000
20 -7.0093 1.00000
21 -7.0012 1.00000
22 -6.9934 1.00000
23 -6.8263 1.00000
24 -6.8239 1.00000
25 -6.7708 1.00000
26 -6.6698 1.00000
27 -6.6683 1.00000
28 -6.6300 1.00000
29 -6.6012 1.00000
30 -6.6002 1.00000
31 -6.5573 1.00000
32 -6.5022 1.00000
33 -6.4966 1.00000
34 -6.4646 1.00000
35 -6.3880 1.00000
36 -6.3861 1.00000
37 -6.3790 1.00000
38 -6.2784 1.00000
39 -6.2705 1.00000
40 -6.2677 1.00000
41 -6.2421 1.00000
42 -6.2390 1.00000
43 -6.1343 1.00000
44 -6.1298 1.00000
45 -6.1237 1.00000
46 -6.1016 1.00000
47 -6.0669 1.00000
48 -6.0269 1.00000
49 -6.0169 1.00000
50 -5.9536 1.00000
51 -5.9524 1.00000
52 -5.9344 1.00000
53 -5.9250 1.00000
54 -5.9107 1.00000
55 -5.9030 1.00000
56 -5.8829 1.00000
57 -5.8778 1.00000
58 -5.8662 1.00000
59 -5.8629 1.00000
60 -5.8615 1.00000
61 -5.8508 1.00000
62 -5.8493 1.00000
63 -5.8472 1.00000
64 -5.7749 1.00000
65 -5.7679 1.00000
66 -5.6984 1.00000
67 -5.6956 1.00000
68 -5.6346 1.00000
69 -5.6130 1.00000
70 -5.5981 1.00000
71 -5.5268 1.00000
72 -5.5175 1.00000
73 -5.5085 1.00000
74 -5.5062 1.00000
75 -5.4426 1.00000
76 -5.4395 1.00000
77 -5.3412 1.00000
78 -5.3149 1.00000
79 -5.2654 1.00000
80 -5.2038 1.00000
81 -5.1741 1.00000
82 -5.1393 1.00000
83 -5.1268 1.00000
84 -5.0879 1.00000
85 -5.0846 1.00000
86 -5.0543 1.00000
87 -4.9886 1.00000
88 -4.9781 1.00000
89 -4.9665 1.00000
90 -4.9522 1.00000
91 -4.9238 1.00000
92 -4.9173 1.00000
93 -4.8928 1.00000
94 -4.8851 1.00000
95 -4.8615 1.00000
96 -4.7978 1.00000
97 -4.7903 1.00000
98 -4.7378 1.00000
99 -4.7274 1.00000
100 -4.6945 1.00000
101 -4.6858 1.00000
102 -4.6663 1.00000
103 -4.6586 1.00000
104 -4.6550 1.00000
105 -4.6282 1.00000
106 -4.6179 1.00000
107 -4.5397 1.00000
108 -4.5354 1.00000
109 -4.5160 1.00000
110 -4.5032 1.00000
111 -4.4814 1.00000
112 -4.4633 1.00000
113 -4.4230 1.00000
114 -4.4197 1.00000
115 -4.4075 1.00000
116 -4.3709 1.00000
117 -4.2861 1.00000
118 -4.2803 1.00000
119 -4.2756 1.00000
120 -4.2391 1.00000
121 -4.2276 1.00000
122 -4.1677 1.00000
123 -4.1540 1.00000
124 -4.0964 1.00000
125 -4.0815 1.00000
126 -4.0725 1.00000
127 -4.0653 1.00000
128 -4.0437 1.00000
129 -4.0372 1.00000
130 -3.9887 1.00000
131 -3.9731 1.00000
132 -3.9686 1.00000
133 -3.9578 1.00000
134 -3.9519 1.00000
135 -3.9178 1.00000
136 -3.9041 1.00000
137 -3.8981 1.00000
138 -3.8846 1.00000
139 -3.8721 1.00000
140 -3.8544 1.00000
141 -3.8481 1.00000
142 -3.8172 1.00000
143 -3.7975 1.00000
144 -3.7757 1.00000
145 -3.7022 1.00000
146 -3.6770 1.00000
147 -3.6736 1.00000
148 -3.6661 1.00000
149 -3.6617 1.00000
150 -3.6523 1.00000
151 -3.6468 1.00000
152 -3.6259 1.00000
153 -3.5899 1.00000
154 -3.5806 1.00000
155 -3.5684 1.00000
156 -3.5492 1.00000
157 -3.5464 1.00000
158 -3.5181 1.00000
159 -3.5110 1.00000
160 -3.5034 1.00000
161 -3.4724 1.00000
162 -3.4689 1.00000
163 -3.4610 1.00000
164 -3.4566 1.00000
165 -3.4477 1.00000
166 -3.4234 1.00000
167 -3.4179 1.00000
168 -3.4122 1.00000
169 -3.3956 1.00000
170 -3.3489 1.00000
171 -3.3381 1.00000
172 -3.3235 1.00000
173 -3.3179 1.00000
174 -3.3091 1.00000
175 -3.2999 1.00000
176 -3.2890 1.00000
177 -3.2828 1.00000
178 -3.2635 1.00000
179 -3.2574 1.00000
180 -3.2506 1.00000
181 -3.2015 1.00000
182 -3.1847 1.00000
183 -3.1775 1.00000
184 -3.1660 1.00000
185 -3.1491 1.00000
186 -3.1384 1.00000
187 -3.1370 1.00000
188 -3.1079 1.00000
189 -3.1012 1.00000
190 -3.0983 1.00000
191 -3.0864 1.00000
192 -3.0795 1.00000
193 -3.0756 1.00000
194 -3.0712 1.00000
195 -3.0646 1.00000
196 -3.0522 1.00000
197 -3.0165 1.00000
198 -2.9920 1.00000
199 -2.9576 1.00000
200 -2.9094 1.00000
201 -2.8968 1.00000
202 -2.8930 1.00000
203 -2.8455 1.00000
204 -2.8067 1.00000
205 -2.8012 1.00000
206 -2.7946 1.00000
207 -2.7802 1.00000
208 -2.7622 1.00000
209 -2.7353 1.00000
210 -2.6876 1.00000
211 -2.6812 1.00000
212 -2.6720 1.00000
213 -2.6624 1.00000
214 -2.6305 1.00000
215 -2.5216 1.00000
216 -2.5142 1.00000
217 -2.5036 1.00000
218 -2.5020 1.00000
219 -2.4795 1.00000
220 -2.4554 1.00000
221 -2.3564 1.00000
222 -2.3440 1.00000
223 -2.3415 1.00000
224 -2.3384 1.00000
225 -2.3345 1.00000
226 -2.3302 1.00000
227 -2.3195 1.00000
228 -2.3162 1.00000
229 -2.3088 1.00000
230 -2.3013 1.00000
231 -2.2790 1.00000
232 -2.2610 1.00000
233 -2.2347 1.00000
234 -2.2283 1.00000
235 -2.2216 1.00000
236 -2.2051 1.00000
237 -2.1655 1.00000
238 -2.1380 1.00000
239 -2.1173 1.00000
240 -2.1133 1.00000
241 -2.0996 1.00000
242 -2.0706 1.00000
243 -2.0506 1.00000
244 -2.0374 1.00000
245 -1.9676 1.00000
246 -1.9540 1.00000
247 -1.9237 1.00000
248 -1.9148 1.00000
249 -1.8807 1.00000
250 -1.8696 1.00000
251 -1.8622 1.00000
252 -1.8509 1.00000
253 -1.7703 1.00000
254 -1.7616 1.00000
255 -1.7444 1.00000
256 -1.7315 1.00000
257 -1.6684 1.00000
258 -1.6668 1.00000
259 -1.5782 1.00000
260 -1.5719 1.00000
261 -1.5670 1.00000
262 -1.5389 1.00000
263 -1.5354 1.00000
264 -1.5198 1.00000
265 -1.5147 1.00000
266 -1.4746 1.00000
267 -1.4592 1.00000
268 -1.3900 1.00000
269 -1.3727 1.00000
270 -1.3605 1.00000
271 -1.3534 1.00000
272 -1.3488 1.00000
273 -1.3410 1.00000
274 -1.2981 1.00000
275 -1.2962 1.00000
276 -1.2797 1.00000
277 -1.2705 1.00000
278 -1.2674 1.00000
279 -1.2589 1.00000
280 -1.2535 1.00000
281 -1.2279 1.00000
282 -1.2224 1.00000
283 -1.2167 1.00000
284 -1.1926 1.00000
285 -1.1703 1.00000
286 -1.1542 1.00000
287 -1.1381 1.00000
288 -1.1191 1.00000
289 -1.0982 1.00000
290 -1.0641 1.00000
291 -1.0609 1.00000
292 -1.0150 1.00000
293 -1.0042 1.00000
294 -1.0000 1.00000
295 -0.9932 1.00000
296 -0.9859 1.00000
297 -0.9712 1.00000
298 -0.8381 1.00000
299 -0.8348 1.00000
300 -0.8105 1.00000
301 -0.7904 1.00000
302 -0.7795 1.00000
303 -0.7752 1.00000
304 -0.7347 1.00000
305 -0.7284 1.00000
306 -0.7157 1.00000
307 -0.6726 1.00000
308 -0.6613 1.00000
309 -0.6404 1.00000
310 -0.6111 1.00000
311 -0.5989 1.00000
312 -0.5968 1.00000
313 -0.5785 1.00000
314 -0.5463 1.00000
315 -0.5337 1.00000
316 -0.5305 1.00000
317 -0.4851 1.00000
318 -0.4810 1.00000
319 -0.4752 1.00000
320 -0.4701 1.00000
321 -0.4213 1.00000
322 -0.4117 1.00000
323 -0.3812 1.00000
324 -0.3779 1.00000
325 -0.3597 1.00000
326 -0.3556 1.00000
327 -0.3505 1.00000
328 -0.3418 1.00001
329 -0.3328 1.00002
330 -0.3025 1.00060
331 -0.2975 1.00096
332 -0.2886 1.00208
333 -0.2855 1.00268
334 -0.2747 1.00597
335 -0.2672 1.00979
336 -0.2565 1.01761
337 -0.1739 0.55879
338 -0.1586 0.30733
339 -0.1560 0.26751
340 -0.1486 0.16730
341 -0.1005 -0.03184
342 -0.0964 -0.02859
343 -0.0878 -0.02074
344 -0.0855 -0.01863
345 -0.0834 -0.01687
346 -0.0817 -0.01547
347 -0.0536 -0.00233
348 -0.0519 -0.00204
349 0.0768 -0.00000
350 0.0979 -0.00000
351 0.1096 -0.00000
352 0.1286 -0.00000
353 0.1289 -0.00000
354 0.1612 -0.00000
355 0.1636 -0.00000
356 0.1802 -0.00000
357 0.3713 -0.00000
358 0.4906 -0.00000
359 0.5078 -0.00000
360 0.5086 -0.00000
361 0.5878 -0.00000
362 0.6316 -0.00000
363 0.6839 -0.00000
364 0.6982 -0.00000
365 0.7452 -0.00000
366 0.8921 -0.00000
367 1.3309 0.00000
368 1.4476 0.00000
369 1.4572 0.00000
370 1.5433 0.00000
371 1.6173 0.00000
372 1.7272 0.00000
373 1.7542 0.00000
374 1.8156 0.00000
375 1.8180 0.00000
376 1.9412 0.00000
377 1.9980 0.00000
378 2.1406 0.00000
379 2.1444 0.00000
380 2.3245 0.00000
381 2.3315 0.00000
382 2.7954 0.00000
383 2.8163 0.00000
384 2.8371 0.00000
385 2.8499 0.00000
386 3.0360 0.00000
387 3.1036 0.00000
388 3.3616 0.00000
389 3.3667 0.00000
390 3.3881 0.00000
391 3.4171 0.00000
392 3.7934 0.00000
393 3.8443 0.00000
394 3.9170 0.00000
395 4.0195 0.00000
396 4.0677 0.00000
397 4.1341 0.00000
398 4.1384 0.00000
399 4.1733 0.00000
400 4.3062 0.00000
401 4.3169 0.00000
402 4.7958 0.00000
403 5.0452 0.00000
404 5.0988 0.00000
405 5.1016 0.00000
406 5.2456 0.00000
407 5.2858 0.00000
408 5.3355 0.00000
409 5.4282 0.00000
410 5.4829 0.00000
411 5.4943 0.00000
412 5.5161 0.00000
413 5.5514 0.00000
414 5.6816 0.00000
415 5.7899 0.00000
416 5.7974 0.00000
417 5.8516 0.00000
418 5.8881 0.00000
419 5.9405 0.00000
420 5.9756 0.00000
421 6.0124 0.00000
422 6.0240 0.00000
423 6.0290 0.00000
424 6.0398 0.00000
425 6.0593 0.00000
426 6.1141 0.00000
427 6.1321 0.00000
428 6.2210 0.00000
429 6.2926 0.00000
430 6.3668 0.00000
431 6.4033 0.00000
432 6.5896 0.00000
433 6.6389 0.00000
434 6.7017 0.00000
435 6.7412 0.00000
436 6.7932 0.00000
437 6.8116 0.00000
438 6.8204 0.00000
439 6.8443 0.00000
440 6.8729 0.00000
441 6.9115 0.00000
442 6.9496 0.00000
443 6.9835 0.00000
444 7.0248 0.00000
445 7.0472 0.00000
446 7.1144 0.00000
447 7.1762 0.00000
448 7.4540 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.9443 1.00000
2 -20.9946 1.00000
3 -20.7059 1.00000
4 -19.1233 1.00000
5 -12.0571 1.00000
6 -9.0873 1.00000
7 -9.0617 1.00000
8 -9.0543 1.00000
9 -8.9640 1.00000
10 -8.5099 1.00000
11 -7.7336 1.00000
12 -7.7200 1.00000
13 -7.7130 1.00000
14 -7.4104 1.00000
15 -7.3606 1.00000
16 -7.3582 1.00000
17 -7.3531 1.00000
18 -6.8971 1.00000
19 -6.8901 1.00000
20 -6.8862 1.00000
21 -6.8811 1.00000
22 -6.8787 1.00000
23 -6.8774 1.00000
24 -6.6271 1.00000
25 -6.6107 1.00000
26 -6.5986 1.00000
27 -6.5901 1.00000
28 -6.5879 1.00000
29 -6.5854 1.00000
30 -6.5359 1.00000
31 -6.5271 1.00000
32 -6.5241 1.00000
33 -6.5218 1.00000
34 -6.5201 1.00000
35 -6.5176 1.00000
36 -6.5158 1.00000
37 -6.3882 1.00000
38 -6.3818 1.00000
39 -6.3752 1.00000
40 -6.3735 1.00000
41 -6.3701 1.00000
42 -6.3658 1.00000
43 -6.3249 1.00000
44 -6.3218 1.00000
45 -6.3170 1.00000
46 -6.0958 1.00000
47 -6.0798 1.00000
48 -6.0781 1.00000
49 -6.0752 1.00000
50 -6.0735 1.00000
51 -6.0726 1.00000
52 -6.0697 1.00000
53 -5.9571 1.00000
54 -5.9507 1.00000
55 -5.9471 1.00000
56 -5.8993 1.00000
57 -5.8841 1.00000
58 -5.8808 1.00000
59 -5.8760 1.00000
60 -5.8743 1.00000
61 -5.8700 1.00000
62 -5.6139 1.00000
63 -5.5977 1.00000
64 -5.5941 1.00000
65 -5.5795 1.00000
66 -5.5786 1.00000
67 -5.5749 1.00000
68 -5.5727 1.00000
69 -5.5714 1.00000
70 -5.5624 1.00000
71 -5.5443 1.00000
72 -5.5359 1.00000
73 -5.5322 1.00000
74 -5.4556 1.00000
75 -5.4429 1.00000
76 -5.4361 1.00000
77 -5.4309 1.00000
78 -5.4293 1.00000
79 -5.4265 1.00000
80 -5.3323 1.00000
81 -5.3100 1.00000
82 -5.3070 1.00000
83 -5.2080 1.00000
84 -5.0939 1.00000
85 -5.0904 1.00000
86 -5.0774 1.00000
87 -4.9743 1.00000
88 -4.9623 1.00000
89 -4.9598 1.00000
90 -4.9556 1.00000
91 -4.9544 1.00000
92 -4.9456 1.00000
93 -4.9347 1.00000
94 -4.9317 1.00000
95 -4.9256 1.00000
96 -4.9212 1.00000
97 -4.8935 1.00000
98 -4.8133 1.00000
99 -4.8113 1.00000
100 -4.8089 1.00000
101 -4.7055 1.00000
102 -4.6270 1.00000
103 -4.6234 1.00000
104 -4.6159 1.00000
105 -4.6098 1.00000
106 -4.6055 1.00000
107 -4.5995 1.00000
108 -4.5877 1.00000
109 -4.4729 1.00000
110 -4.4659 1.00000
111 -4.4640 1.00000
112 -4.4376 1.00000
113 -4.3495 1.00000
114 -4.3436 1.00000
115 -4.3216 1.00000
116 -4.2480 1.00000
117 -4.2457 1.00000
118 -4.2381 1.00000
119 -4.2326 1.00000
120 -4.2289 1.00000
121 -4.2235 1.00000
122 -4.2218 1.00000
123 -4.2170 1.00000
124 -4.2128 1.00000
125 -4.2118 1.00000
126 -4.2042 1.00000
127 -4.1936 1.00000
128 -3.9688 1.00000
129 -3.9420 1.00000
130 -3.9384 1.00000
131 -3.9310 1.00000
132 -3.9109 1.00000
133 -3.9047 1.00000
134 -3.9015 1.00000
135 -3.8975 1.00000
136 -3.8814 1.00000
137 -3.8496 1.00000
138 -3.8431 1.00000
139 -3.7818 1.00000
140 -3.7741 1.00000
141 -3.7693 1.00000
142 -3.7629 1.00000
143 -3.7548 1.00000
144 -3.7450 1.00000
145 -3.7242 1.00000
146 -3.6804 1.00000
147 -3.6652 1.00000
148 -3.6580 1.00000
149 -3.6531 1.00000
150 -3.6514 1.00000
151 -3.6463 1.00000
152 -3.6441 1.00000
153 -3.6256 1.00000
154 -3.6174 1.00000
155 -3.6004 1.00000
156 -3.5898 1.00000
157 -3.5801 1.00000
158 -3.5747 1.00000
159 -3.5686 1.00000
160 -3.5532 1.00000
161 -3.5327 1.00000
162 -3.5123 1.00000
163 -3.5102 1.00000
164 -3.4670 1.00000
165 -3.4544 1.00000
166 -3.4497 1.00000
167 -3.4011 1.00000
168 -3.3765 1.00000
169 -3.3746 1.00000
170 -3.3710 1.00000
171 -3.3650 1.00000
172 -3.3619 1.00000
173 -3.3567 1.00000
174 -3.3523 1.00000
175 -3.3508 1.00000
176 -3.3287 1.00000
177 -3.3242 1.00000
178 -3.3154 1.00000
179 -3.2925 1.00000
180 -3.2808 1.00000
181 -3.2771 1.00000
182 -3.2682 1.00000
183 -3.2311 1.00000
184 -3.2236 1.00000
185 -3.2166 1.00000
186 -3.2083 1.00000
187 -3.1945 1.00000
188 -3.1740 1.00000
189 -3.1412 1.00000
190 -3.1228 1.00000
191 -3.0665 1.00000
192 -3.0523 1.00000
193 -3.0499 1.00000
194 -3.0424 1.00000
195 -3.0339 1.00000
196 -3.0063 1.00000
197 -2.9485 1.00000
198 -2.9348 1.00000
199 -2.9242 1.00000
200 -2.9172 1.00000
201 -2.9049 1.00000
202 -2.8931 1.00000
203 -2.8648 1.00000
204 -2.8565 1.00000
205 -2.8027 1.00000
206 -2.7809 1.00000
207 -2.7700 1.00000
208 -2.7476 1.00000
209 -2.7431 1.00000
210 -2.6506 1.00000
211 -2.6348 1.00000
212 -2.6233 1.00000
213 -2.3846 1.00000
214 -2.3778 1.00000
215 -2.3643 1.00000
216 -2.3250 1.00000
217 -2.2935 1.00000
218 -2.2867 1.00000
219 -2.2845 1.00000
220 -2.2810 1.00000
221 -2.2787 1.00000
222 -2.2680 1.00000
223 -2.2482 1.00000
224 -2.2425 1.00000
225 -2.2256 1.00000
226 -2.1958 1.00000
227 -2.1932 1.00000
228 -2.1790 1.00000
229 -2.1705 1.00000
230 -2.1461 1.00000
231 -2.1344 1.00000
232 -2.1291 1.00000
233 -2.1274 1.00000
234 -2.1221 1.00000
235 -2.1076 1.00000
236 -2.1038 1.00000
237 -2.0880 1.00000
238 -2.0715 1.00000
239 -2.0162 1.00000
240 -2.0101 1.00000
241 -2.0057 1.00000
242 -1.9990 1.00000
243 -1.9935 1.00000
244 -1.9897 1.00000
245 -1.9716 1.00000
246 -1.9525 1.00000
247 -1.8981 1.00000
248 -1.8712 1.00000
249 -1.8678 1.00000
250 -1.8582 1.00000
251 -1.8520 1.00000
252 -1.8480 1.00000
253 -1.8389 1.00000
254 -1.8353 1.00000
255 -1.8243 1.00000
256 -1.8099 1.00000
257 -1.7987 1.00000
258 -1.7706 1.00000
259 -1.7675 1.00000
260 -1.7642 1.00000
261 -1.7257 1.00000
262 -1.5423 1.00000
263 -1.5260 1.00000
264 -1.4674 1.00000
265 -1.4278 1.00000
266 -1.4161 1.00000
267 -1.4069 1.00000
268 -1.3654 1.00000
269 -1.3637 1.00000
270 -1.3583 1.00000
271 -1.3553 1.00000
272 -1.3516 1.00000
273 -1.3349 1.00000
274 -1.2562 1.00000
275 -1.2517 1.00000
276 -1.2384 1.00000
277 -1.1554 1.00000
278 -1.1508 1.00000
279 -1.1493 1.00000
280 -1.1457 1.00000
281 -1.1443 1.00000
282 -1.1411 1.00000
283 -1.1286 1.00000
284 -1.1137 1.00000
285 -1.0878 1.00000
286 -1.0193 1.00000
287 -1.0139 1.00000
288 -0.9962 1.00000
289 -0.9917 1.00000
290 -0.9889 1.00000
291 -0.9841 1.00000
292 -0.9817 1.00000
293 -0.9759 1.00000
294 -0.9732 1.00000
295 -0.9685 1.00000
296 -0.9631 1.00000
297 -0.9508 1.00000
298 -0.9466 1.00000
299 -0.9416 1.00000
300 -0.9350 1.00000
301 -0.8784 1.00000
302 -0.8721 1.00000
303 -0.8331 1.00000
304 -0.7771 1.00000
305 -0.6955 1.00000
306 -0.6900 1.00000
307 -0.6878 1.00000
308 -0.6802 1.00000
309 -0.6752 1.00000
310 -0.6674 1.00000
311 -0.5793 1.00000
312 -0.5759 1.00000
313 -0.5727 1.00000
314 -0.5030 1.00000
315 -0.5007 1.00000
316 -0.4983 1.00000
317 -0.4969 1.00000
318 -0.4924 1.00000
319 -0.4802 1.00000
320 -0.4680 1.00000
321 -0.4612 1.00000
322 -0.4556 1.00000
323 -0.4090 1.00000
324 -0.3988 1.00000
325 -0.3982 1.00000
326 -0.3948 1.00000
327 -0.3930 1.00000
328 -0.3917 1.00000
329 -0.3534 1.00000
330 -0.3486 1.00000
331 -0.3460 1.00000
332 -0.3409 1.00001
333 -0.3376 1.00001
334 -0.3370 1.00001
335 -0.3314 1.00003
336 -0.3281 1.00004
337 -0.3239 1.00006
338 -0.3214 1.00008
339 -0.3159 1.00015
340 -0.3021 1.00062
341 -0.2967 1.00103
342 -0.2781 1.00471
343 -0.2362 1.03432
344 -0.0597 -0.00378
345 -0.0559 -0.00281
346 -0.0508 -0.00185
347 -0.0474 -0.00139
348 -0.0419 -0.00084
349 -0.0372 -0.00054
350 -0.0056 -0.00002
351 -0.0010 -0.00001
352 0.0016 -0.00001
353 0.2836 -0.00000
354 0.2851 -0.00000
355 0.2926 -0.00000
356 0.2952 -0.00000
357 0.2979 -0.00000
358 0.3017 -0.00000
359 0.5085 -0.00000
360 0.5164 -0.00000
361 0.5222 -0.00000
362 0.5258 -0.00000
363 0.5282 -0.00000
364 0.5310 -0.00000
365 0.6084 -0.00000
366 0.6472 -0.00000
367 0.6754 -0.00000
368 0.8480 -0.00000
369 1.0693 -0.00000
370 1.0772 -0.00000
371 1.1728 0.00000
372 1.5519 0.00000
373 1.5622 0.00000
374 1.5688 0.00000
375 1.5807 0.00000
376 1.6178 0.00000
377 1.6505 0.00000
378 2.6081 0.00000
379 2.6194 0.00000
380 2.6680 0.00000
381 2.7341 0.00000
382 2.7598 0.00000
383 2.8228 0.00000
384 3.1336 0.00000
385 3.1374 0.00000
386 3.1429 0.00000
387 3.6043 0.00000
388 3.6103 0.00000
389 3.6173 0.00000
390 3.7596 0.00000
391 3.8332 0.00000
392 3.8493 0.00000
393 3.8557 0.00000
394 3.8813 0.00000
395 3.9039 0.00000
396 4.0394 0.00000
397 4.0758 0.00000
398 4.0948 0.00000
399 4.1352 0.00000
400 4.4805 0.00000
401 4.4836 0.00000
402 4.5078 0.00000
403 4.7385 0.00000
404 4.7730 0.00000
405 4.7882 0.00000
406 4.8079 0.00000
407 5.1597 0.00000
408 5.2432 0.00000
409 5.3652 0.00000
410 5.3870 0.00000
411 5.4169 0.00000
412 5.5354 0.00000
413 5.5677 0.00000
414 5.7143 0.00000
415 5.7349 0.00000
416 5.7407 0.00000
417 5.8677 0.00000
418 5.9188 0.00000
419 5.9288 0.00000
420 5.9648 0.00000
421 6.0433 0.00000
422 6.0745 0.00000
423 6.0967 0.00000
424 6.0999 0.00000
425 6.1607 0.00000
426 6.3788 0.00000
427 6.4217 0.00000
428 6.4578 0.00000
429 6.4772 0.00000
430 6.4943 0.00000
431 6.4998 0.00000
432 6.5203 0.00000
433 6.5467 0.00000
434 6.5703 0.00000
435 6.6448 0.00000
436 6.6850 0.00000
437 6.6939 0.00000
438 6.8300 0.00000
439 6.9204 0.00000
440 6.9933 0.00000
441 7.0440 0.00000
442 7.0537 0.00000
443 7.1634 0.00000
444 7.1976 0.00000
445 7.2443 0.00000
446 7.3627 0.00000
447 7.4590 0.00000
448 7.5362 0.00000
Fermi energy: -0.1703801371
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9444 1.00000
2 -20.9945 1.00000
3 -20.7059 1.00000
4 -19.1233 1.00000
5 -12.0572 1.00000
6 -9.7683 1.00000
7 -8.9941 1.00000
8 -8.5108 1.00000
9 -8.4020 1.00000
10 -7.9315 1.00000
11 -7.9281 1.00000
12 -7.9266 1.00000
13 -7.9262 1.00000
14 -7.9236 1.00000
15 -7.9202 1.00000
16 -7.4419 1.00000
17 -7.2749 1.00000
18 -7.2398 1.00000
19 -6.9987 1.00000
20 -6.9970 1.00000
21 -6.9943 1.00000
22 -6.8576 1.00000
23 -6.8548 1.00000
24 -6.8541 1.00000
25 -6.8485 1.00000
26 -6.8384 1.00000
27 -6.8354 1.00000
28 -6.8338 1.00000
29 -6.8323 1.00000
30 -6.8313 1.00000
31 -6.5518 1.00000
32 -6.3946 1.00000
33 -6.3929 1.00000
34 -6.3915 1.00000
35 -6.1481 1.00000
36 -6.1118 1.00000
37 -6.0938 1.00000
38 -6.0923 1.00000
39 -6.0881 1.00000
40 -6.0870 1.00000
41 -6.0850 1.00000
42 -6.0835 1.00000
43 -6.0811 1.00000
44 -6.0801 1.00000
45 -6.0789 1.00000
46 -6.0759 1.00000
47 -6.0750 1.00000
48 -6.0709 1.00000
49 -6.0705 1.00000
50 -6.0448 1.00000
51 -5.9897 1.00000
52 -5.9844 1.00000
53 -5.9755 1.00000
54 -5.9269 1.00000
55 -5.9245 1.00000
56 -5.9225 1.00000
57 -5.9202 1.00000
58 -5.9191 1.00000
59 -5.9158 1.00000
60 -5.7649 1.00000
61 -5.7321 1.00000
62 -5.7288 1.00000
63 -5.7264 1.00000
64 -5.7224 1.00000
65 -5.7181 1.00000
66 -5.6074 1.00000
67 -5.6047 1.00000
68 -5.6010 1.00000
69 -5.5996 1.00000
70 -5.5969 1.00000
71 -5.5955 1.00000
72 -5.3155 1.00000
73 -5.2561 1.00000
74 -5.2539 1.00000
75 -5.2520 1.00000
76 -5.2505 1.00000
77 -5.2496 1.00000
78 -5.2256 1.00000
79 -5.1627 1.00000
80 -5.1567 1.00000
81 -5.1179 1.00000
82 -5.1062 1.00000
83 -5.1006 1.00000
84 -5.0907 1.00000
85 -5.0880 1.00000
86 -5.0865 1.00000
87 -5.0697 1.00000
88 -5.0528 1.00000
89 -5.0501 1.00000
90 -5.0473 1.00000
91 -5.0461 1.00000
92 -5.0454 1.00000
93 -5.0185 1.00000
94 -4.6650 1.00000
95 -4.6535 1.00000
96 -4.6487 1.00000
97 -4.6367 1.00000
98 -4.6359 1.00000
99 -4.6315 1.00000
100 -4.5947 1.00000
101 -4.5905 1.00000
102 -4.5858 1.00000
103 -4.5852 1.00000
104 -4.5810 1.00000
105 -4.5789 1.00000
106 -4.5777 1.00000
107 -4.5753 1.00000
108 -4.5751 1.00000
109 -4.5729 1.00000
110 -4.5680 1.00000
111 -4.5508 1.00000
112 -4.4675 1.00000
113 -4.4527 1.00000
114 -4.4472 1.00000
115 -4.4454 1.00000
116 -4.4447 1.00000
117 -4.4412 1.00000
118 -4.3947 1.00000
119 -4.1830 1.00000
120 -4.1622 1.00000
121 -4.1601 1.00000
122 -4.1578 1.00000
123 -4.1477 1.00000
124 -4.1464 1.00000
125 -4.1422 1.00000
126 -4.1388 1.00000
127 -4.1255 1.00000
128 -4.0746 1.00000
129 -4.0732 1.00000
130 -4.0643 1.00000
131 -4.0298 1.00000
132 -4.0101 1.00000
133 -4.0043 1.00000
134 -3.9978 1.00000
135 -3.9964 1.00000
136 -3.9889 1.00000
137 -3.9883 1.00000
138 -3.8772 1.00000
139 -3.8550 1.00000
140 -3.8540 1.00000
141 -3.8533 1.00000
142 -3.8484 1.00000
143 -3.8401 1.00000
144 -3.8392 1.00000
145 -3.8335 1.00000
146 -3.8332 1.00000
147 -3.7220 1.00000
148 -3.7201 1.00000
149 -3.7014 1.00000
150 -3.6254 1.00000
151 -3.6226 1.00000
152 -3.6167 1.00000
153 -3.6152 1.00000
154 -3.6127 1.00000
155 -3.6059 1.00000
156 -3.5327 1.00000
157 -3.5282 1.00000
158 -3.5182 1.00000
159 -3.5033 1.00000
160 -3.3723 1.00000
161 -3.3675 1.00000
162 -3.3665 1.00000
163 -3.3629 1.00000
164 -3.3579 1.00000
165 -3.3568 1.00000
166 -3.2910 1.00000
167 -3.2666 1.00000
168 -3.2601 1.00000
169 -3.2595 1.00000
170 -3.2503 1.00000
171 -3.2451 1.00000
172 -3.2422 1.00000
173 -3.2304 1.00000
174 -3.2014 1.00000
175 -3.1901 1.00000
176 -3.1883 1.00000
177 -3.1784 1.00000
178 -3.1747 1.00000
179 -3.1734 1.00000
180 -3.1681 1.00000
181 -3.1677 1.00000
182 -3.1658 1.00000
183 -3.1617 1.00000
184 -3.1588 1.00000
185 -3.1570 1.00000
186 -3.1566 1.00000
187 -3.1527 1.00000
188 -3.1494 1.00000
189 -3.1459 1.00000
190 -3.1437 1.00000
191 -3.1388 1.00000
192 -3.1367 1.00000
193 -3.1303 1.00000
194 -3.0604 1.00000
195 -3.0426 1.00000
196 -3.0300 1.00000
197 -3.0261 1.00000
198 -3.0224 1.00000
199 -3.0165 1.00000
200 -3.0038 1.00000
201 -2.9905 1.00000
202 -2.9724 1.00000
203 -2.9659 1.00000
204 -2.9579 1.00000
205 -2.9503 1.00000
206 -2.9468 1.00000
207 -2.9094 1.00000
208 -2.8809 1.00000
209 -2.8771 1.00000
210 -2.8647 1.00000
211 -2.8516 1.00000
212 -2.8452 1.00000
213 -2.8384 1.00000
214 -2.8357 1.00000
215 -2.8241 1.00000
216 -2.7327 1.00000
217 -2.5588 1.00000
218 -2.4660 1.00000
219 -2.4639 1.00000
220 -2.4564 1.00000
221 -2.4542 1.00000
222 -2.4502 1.00000
223 -2.4482 1.00000
224 -2.4020 1.00000
225 -2.3996 1.00000
226 -2.3956 1.00000
227 -2.3936 1.00000
228 -2.3915 1.00000
229 -2.3881 1.00000
230 -2.3390 1.00000
231 -2.3335 1.00000
232 -2.3270 1.00000
233 -2.2864 1.00000
234 -2.2714 1.00000
235 -2.2475 1.00000
236 -2.1930 1.00000
237 -2.1883 1.00000
238 -2.1872 1.00000
239 -2.1820 1.00000
240 -2.1811 1.00000
241 -2.1760 1.00000
242 -2.1518 1.00000
243 -2.1029 1.00000
244 -2.0983 1.00000
245 -2.0956 1.00000
246 -2.0838 1.00000
247 -2.0423 1.00000
248 -1.9854 1.00000
249 -1.8176 1.00000
250 -1.8069 1.00000
251 -1.8005 1.00000
252 -1.7968 1.00000
253 -1.7965 1.00000
254 -1.7907 1.00000
255 -1.7575 1.00000
256 -1.7396 1.00000
257 -1.7228 1.00000
258 -1.7182 1.00000
259 -1.7148 1.00000
260 -1.7123 1.00000
261 -1.7107 1.00000
262 -1.7058 1.00000
263 -1.6846 1.00000
264 -1.6837 1.00000
265 -1.6803 1.00000
266 -1.6770 1.00000
267 -1.6750 1.00000
268 -1.6689 1.00000
269 -1.5126 1.00000
270 -1.5075 1.00000
271 -1.5029 1.00000
272 -1.4977 1.00000
273 -1.4968 1.00000
274 -1.4932 1.00000
275 -1.4431 1.00000
276 -1.4390 1.00000
277 -1.4374 1.00000
278 -1.4297 1.00000
279 -1.4252 1.00000
280 -1.3981 1.00000
281 -1.3902 1.00000
282 -1.3837 1.00000
283 -1.3825 1.00000
284 -1.3754 1.00000
285 -1.3623 1.00000
286 -1.3545 1.00000
287 -1.3467 1.00000
288 -1.2485 1.00000
289 -1.2332 1.00000
290 -1.2295 1.00000
291 -1.2247 1.00000
292 -1.2199 1.00000
293 -1.2143 1.00000
294 -1.2081 1.00000
295 -1.1152 1.00000
296 -1.1116 1.00000
297 -1.1082 1.00000
298 -0.9352 1.00000
299 -0.9273 1.00000
300 -0.9052 1.00000
301 -0.7105 1.00000
302 -0.7064 1.00000
303 -0.7029 1.00000
304 -0.7023 1.00000
305 -0.6993 1.00000
306 -0.6978 1.00000
307 -0.6381 1.00000
308 -0.6339 1.00000
309 -0.5570 1.00000
310 -0.5122 1.00000
311 -0.5072 1.00000
312 -0.5036 1.00000
313 -0.5008 1.00000
314 -0.4900 1.00000
315 -0.4524 1.00000
316 -0.3886 1.00000
317 -0.3792 1.00000
318 -0.3544 1.00000
319 -0.3031 1.00056
320 -0.3011 1.00068
321 -0.2995 1.00079
322 -0.1965 0.88163
323 -0.1838 0.71783
324 -0.1397 0.07363
325 -0.1385 0.06359
326 -0.1345 0.03384
327 -0.1324 0.02100
328 -0.1300 0.00802
329 -0.1273 -0.00424
330 -0.1252 -0.01193
331 -0.1238 -0.01661
332 -0.1226 -0.01991
333 -0.1153 -0.03272
334 -0.1129 -0.03451
335 -0.1076 -0.03533
336 -0.0688 -0.00722
337 -0.0683 -0.00696
338 -0.0650 -0.00555
339 0.0772 -0.00000
340 0.0908 -0.00000
341 0.0970 -0.00000
342 0.1067 -0.00000
343 0.1089 -0.00000
344 0.1102 -0.00000
345 0.1126 -0.00000
346 0.1149 -0.00000
347 0.1276 -0.00000
348 0.1310 -0.00000
349 0.1341 -0.00000
350 0.1346 -0.00000
351 0.1381 -0.00000
352 0.1397 -0.00000
353 0.2133 -0.00000
354 0.4168 -0.00000
355 0.4190 -0.00000
356 0.4204 -0.00000
357 0.4431 -0.00000
358 0.4440 -0.00000
359 0.4454 -0.00000
360 0.4944 -0.00000
361 0.7278 -0.00000
362 0.7820 -0.00000
363 0.8114 -0.00000
364 0.9282 -0.00000
365 1.8980 0.00000
366 1.8995 0.00000
367 1.9003 0.00000
368 1.9010 0.00000
369 1.9024 0.00000
370 1.9030 0.00000
371 2.1787 0.00000
372 2.1916 0.00000
373 2.2066 0.00000
374 2.2151 0.00000
375 2.2188 0.00000
376 2.2267 0.00000
377 2.2445 0.00000
378 2.2596 0.00000
379 2.3455 0.00000
380 2.4255 0.00000
381 2.4339 0.00000
382 2.4401 0.00000
383 2.4405 0.00000
384 2.4517 0.00000
385 2.4931 0.00000
386 2.5644 0.00000
387 2.5719 0.00000
388 2.5783 0.00000
389 2.9080 0.00000
390 2.9102 0.00000
391 2.9238 0.00000
392 3.4996 0.00000
393 3.5390 0.00000
394 3.5437 0.00000
395 3.5630 0.00000
396 3.5798 0.00000
397 3.6139 0.00000
398 3.9874 0.00000
399 4.4314 0.00000
400 4.4948 0.00000
401 4.5164 0.00000
402 4.5317 0.00000
403 4.6016 0.00000
404 4.6177 0.00000
405 4.7670 0.00000
406 5.0983 0.00000
407 5.3113 0.00000
408 5.3687 0.00000
409 5.3861 0.00000
410 5.4040 0.00000
411 5.4244 0.00000
412 5.4541 0.00000
413 5.4591 0.00000
414 5.5669 0.00000
415 5.8251 0.00000
416 5.8588 0.00000
417 5.8655 0.00000
418 5.9331 0.00000
419 5.9740 0.00000
420 5.9897 0.00000
421 6.0066 0.00000
422 6.1889 0.00000
423 6.2466 0.00000
424 6.3059 0.00000
425 6.3976 0.00000
426 6.4136 0.00000
427 6.4423 0.00000
428 6.4477 0.00000
429 6.4795 0.00000
430 6.6147 0.00000
431 6.6923 0.00000
432 6.7627 0.00000
433 6.8403 0.00000
434 6.8771 0.00000
435 6.9546 0.00000
436 6.9985 0.00000
437 7.0963 0.00000
438 7.1677 0.00000
439 7.2360 0.00000
440 7.2733 0.00000
441 7.3343 0.00000
442 7.3692 0.00000
443 7.4626 0.00000
444 7.5344 0.00000
445 7.5650 0.00000
446 7.6308 0.00000
447 7.6630 0.00000
448 8.8828 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9443 1.00000
2 -20.9945 1.00000
3 -20.7057 1.00000
4 -19.1233 1.00000
5 -12.0571 1.00000
6 -9.5252 1.00000
7 -8.9965 1.00000
8 -8.8392 1.00000
9 -8.5104 1.00000
10 -8.2325 1.00000
11 -8.2304 1.00000
12 -8.1640 1.00000
13 -7.5394 1.00000
14 -7.4149 1.00000
15 -7.3425 1.00000
16 -7.3392 1.00000
17 -7.2136 1.00000
18 -7.0432 1.00000
19 -7.0150 1.00000
20 -7.0068 1.00000
21 -6.9985 1.00000
22 -6.9937 1.00000
23 -6.8273 1.00000
24 -6.8247 1.00000
25 -6.7710 1.00000
26 -6.6695 1.00000
27 -6.6685 1.00000
28 -6.6321 1.00000
29 -6.6030 1.00000
30 -6.6010 1.00000
31 -6.5563 1.00000
32 -6.5015 1.00000
33 -6.4963 1.00000
34 -6.4647 1.00000
35 -6.3876 1.00000
36 -6.3852 1.00000
37 -6.3784 1.00000
38 -6.2801 1.00000
39 -6.2698 1.00000
40 -6.2671 1.00000
41 -6.2426 1.00000
42 -6.2386 1.00000
43 -6.1374 1.00000
44 -6.1280 1.00000
45 -6.1182 1.00000
46 -6.1043 1.00000
47 -6.0795 1.00000
48 -6.0259 1.00000
49 -6.0151 1.00000
50 -5.9567 1.00000
51 -5.9546 1.00000
52 -5.9300 1.00000
53 -5.9255 1.00000
54 -5.9063 1.00000
55 -5.9016 1.00000
56 -5.8936 1.00000
57 -5.8806 1.00000
58 -5.8676 1.00000
59 -5.8649 1.00000
60 -5.8570 1.00000
61 -5.8520 1.00000
62 -5.8489 1.00000
63 -5.8443 1.00000
64 -5.7694 1.00000
65 -5.7677 1.00000
66 -5.6976 1.00000
67 -5.6946 1.00000
68 -5.6407 1.00000
69 -5.6079 1.00000
70 -5.5984 1.00000
71 -5.5245 1.00000
72 -5.5192 1.00000
73 -5.5080 1.00000
74 -5.5045 1.00000
75 -5.4397 1.00000
76 -5.4381 1.00000
77 -5.3312 1.00000
78 -5.3163 1.00000
79 -5.2583 1.00000
80 -5.2052 1.00000
81 -5.1900 1.00000
82 -5.1389 1.00000
83 -5.1368 1.00000
84 -5.0936 1.00000
85 -5.0785 1.00000
86 -5.0494 1.00000
87 -4.9894 1.00000
88 -4.9806 1.00000
89 -4.9655 1.00000
90 -4.9581 1.00000
91 -4.9224 1.00000
92 -4.9189 1.00000
93 -4.8990 1.00000
94 -4.8803 1.00000
95 -4.8519 1.00000
96 -4.7982 1.00000
97 -4.7936 1.00000
98 -4.7403 1.00000
99 -4.7314 1.00000
100 -4.6920 1.00000
101 -4.6887 1.00000
102 -4.6683 1.00000
103 -4.6614 1.00000
104 -4.6537 1.00000
105 -4.6189 1.00000
106 -4.6150 1.00000
107 -4.5419 1.00000
108 -4.5377 1.00000
109 -4.5153 1.00000
110 -4.5035 1.00000
111 -4.4779 1.00000
112 -4.4679 1.00000
113 -4.4341 1.00000
114 -4.4191 1.00000
115 -4.4021 1.00000
116 -4.3667 1.00000
117 -4.2820 1.00000
118 -4.2790 1.00000
119 -4.2665 1.00000
120 -4.2390 1.00000
121 -4.2328 1.00000
122 -4.1748 1.00000
123 -4.1614 1.00000
124 -4.0933 1.00000
125 -4.0802 1.00000
126 -4.0769 1.00000
127 -4.0705 1.00000
128 -4.0420 1.00000
129 -4.0330 1.00000
130 -3.9925 1.00000
131 -3.9776 1.00000
132 -3.9695 1.00000
133 -3.9671 1.00000
134 -3.9560 1.00000
135 -3.9250 1.00000
136 -3.8998 1.00000
137 -3.8968 1.00000
138 -3.8751 1.00000
139 -3.8682 1.00000
140 -3.8488 1.00000
141 -3.8452 1.00000
142 -3.8165 1.00000
143 -3.7942 1.00000
144 -3.7819 1.00000
145 -3.7018 1.00000
146 -3.6825 1.00000
147 -3.6798 1.00000
148 -3.6676 1.00000
149 -3.6627 1.00000
150 -3.6528 1.00000
151 -3.6507 1.00000
152 -3.6282 1.00000
153 -3.5983 1.00000
154 -3.5811 1.00000
155 -3.5689 1.00000
156 -3.5476 1.00000
157 -3.5438 1.00000
158 -3.5309 1.00000
159 -3.5072 1.00000
160 -3.5002 1.00000
161 -3.4641 1.00000
162 -3.4591 1.00000
163 -3.4569 1.00000
164 -3.4509 1.00000
165 -3.4446 1.00000
166 -3.4293 1.00000
167 -3.4075 1.00000
168 -3.3960 1.00000
169 -3.3824 1.00000
170 -3.3439 1.00000
171 -3.3390 1.00000
172 -3.3271 1.00000
173 -3.3126 1.00000
174 -3.3044 1.00000
175 -3.2932 1.00000
176 -3.2847 1.00000
177 -3.2736 1.00000
178 -3.2610 1.00000
179 -3.2560 1.00000
180 -3.2401 1.00000
181 -3.2137 1.00000
182 -3.1913 1.00000
183 -3.1763 1.00000
184 -3.1574 1.00000
185 -3.1477 1.00000
186 -3.1379 1.00000
187 -3.1325 1.00000
188 -3.1253 1.00000
189 -3.1074 1.00000
190 -3.1028 1.00000
191 -3.0956 1.00000
192 -3.0930 1.00000
193 -3.0872 1.00000
194 -3.0693 1.00000
195 -3.0619 1.00000
196 -3.0544 1.00000
197 -3.0169 1.00000
198 -2.9928 1.00000
199 -2.9667 1.00000
200 -2.9194 1.00000
201 -2.8989 1.00000
202 -2.8776 1.00000
203 -2.8552 1.00000
204 -2.8143 1.00000
205 -2.8008 1.00000
206 -2.7868 1.00000
207 -2.7824 1.00000
208 -2.7602 1.00000
209 -2.7053 1.00000
210 -2.6890 1.00000
211 -2.6749 1.00000
212 -2.6711 1.00000
213 -2.6677 1.00000
214 -2.6456 1.00000
215 -2.5188 1.00000
216 -2.5078 1.00000
217 -2.5041 1.00000
218 -2.4977 1.00000
219 -2.4802 1.00000
220 -2.4543 1.00000
221 -2.3626 1.00000
222 -2.3426 1.00000
223 -2.3392 1.00000
224 -2.3373 1.00000
225 -2.3325 1.00000
226 -2.3293 1.00000
227 -2.3236 1.00000
228 -2.3183 1.00000
229 -2.3056 1.00000
230 -2.2980 1.00000
231 -2.2867 1.00000
232 -2.2607 1.00000
233 -2.2411 1.00000
234 -2.2324 1.00000
235 -2.2199 1.00000
236 -2.2092 1.00000
237 -2.1660 1.00000
238 -2.1345 1.00000
239 -2.1326 1.00000
240 -2.1148 1.00000
241 -2.0961 1.00000
242 -2.0654 1.00000
243 -2.0544 1.00000
244 -2.0278 1.00000
245 -1.9797 1.00000
246 -1.9518 1.00000
247 -1.9251 1.00000
248 -1.9043 1.00000
249 -1.8893 1.00000
250 -1.8757 1.00000
251 -1.8605 1.00000
252 -1.8508 1.00000
253 -1.7708 1.00000
254 -1.7640 1.00000
255 -1.7438 1.00000
256 -1.7168 1.00000
257 -1.6711 1.00000
258 -1.6689 1.00000
259 -1.5817 1.00000
260 -1.5660 1.00000
261 -1.5609 1.00000
262 -1.5375 1.00000
263 -1.5346 1.00000
264 -1.5197 1.00000
265 -1.5164 1.00000
266 -1.4735 1.00000
267 -1.4643 1.00000
268 -1.3920 1.00000
269 -1.3769 1.00000
270 -1.3571 1.00000
271 -1.3527 1.00000
272 -1.3486 1.00000
273 -1.3366 1.00000
274 -1.3045 1.00000
275 -1.2943 1.00000
276 -1.2766 1.00000
277 -1.2712 1.00000
278 -1.2682 1.00000
279 -1.2643 1.00000
280 -1.2536 1.00000
281 -1.2319 1.00000
282 -1.2229 1.00000
283 -1.2172 1.00000
284 -1.1835 1.00000
285 -1.1710 1.00000
286 -1.1452 1.00000
287 -1.1384 1.00000
288 -1.1157 1.00000
289 -1.1026 1.00000
290 -1.0660 1.00000
291 -1.0615 1.00000
292 -1.0206 1.00000
293 -1.0024 1.00000
294 -1.0013 1.00000
295 -0.9994 1.00000
296 -0.9889 1.00000
297 -0.9629 1.00000
298 -0.8397 1.00000
299 -0.8364 1.00000
300 -0.7996 1.00000
301 -0.7867 1.00000
302 -0.7796 1.00000
303 -0.7722 1.00000
304 -0.7447 1.00000
305 -0.7261 1.00000
306 -0.7168 1.00000
307 -0.6704 1.00000
308 -0.6605 1.00000
309 -0.6432 1.00000
310 -0.6107 1.00000
311 -0.5982 1.00000
312 -0.5959 1.00000
313 -0.5862 1.00000
314 -0.5456 1.00000
315 -0.5338 1.00000
316 -0.5301 1.00000
317 -0.4843 1.00000
318 -0.4827 1.00000
319 -0.4748 1.00000
320 -0.4681 1.00000
321 -0.4180 1.00000
322 -0.4112 1.00000
323 -0.3800 1.00000
324 -0.3780 1.00000
325 -0.3586 1.00000
326 -0.3544 1.00000
327 -0.3514 1.00000
328 -0.3355 1.00002
329 -0.3337 1.00002
330 -0.3029 1.00058
331 -0.2975 1.00096
332 -0.2888 1.00205
333 -0.2866 1.00245
334 -0.2838 1.00306
335 -0.2708 1.00778
336 -0.2617 1.01347
337 -0.1804 0.66564
338 -0.1614 0.35127
339 -0.1581 0.29921
340 -0.1546 0.24700
341 -0.1053 -0.03464
342 -0.1002 -0.03161
343 -0.0942 -0.02656
344 -0.0858 -0.01893
345 -0.0848 -0.01803
346 -0.0816 -0.01539
347 -0.0545 -0.00251
348 -0.0519 -0.00204
349 0.0716 -0.00000
350 0.1005 -0.00000
351 0.1091 -0.00000
352 0.1341 -0.00000
353 0.1368 -0.00000
354 0.1648 -0.00000
355 0.1685 -0.00000
356 0.1799 -0.00000
357 0.3712 -0.00000
358 0.4851 -0.00000
359 0.5074 -0.00000
360 0.5087 -0.00000
361 0.5926 -0.00000
362 0.6315 -0.00000
363 0.6768 -0.00000
364 0.6910 -0.00000
365 0.7203 -0.00000
366 0.9090 -0.00000
367 1.3375 0.00000
368 1.4487 0.00000
369 1.4530 0.00000
370 1.5568 0.00000
371 1.6234 0.00000
372 1.7219 0.00000
373 1.7626 0.00000
374 1.8171 0.00000
375 1.8195 0.00000
376 1.9361 0.00000
377 1.9751 0.00000
378 2.1428 0.00000
379 2.1553 0.00000
380 2.3256 0.00000
381 2.3402 0.00000
382 2.7910 0.00000
383 2.8095 0.00000
384 2.8300 0.00000
385 2.8648 0.00000
386 3.0440 0.00000
387 3.1161 0.00000
388 3.3619 0.00000
389 3.3645 0.00000
390 3.3872 0.00000
391 3.4144 0.00000
392 3.7880 0.00000
393 3.8476 0.00000
394 3.9317 0.00000
395 4.0240 0.00000
396 4.0696 0.00000
397 4.1280 0.00000
398 4.1475 0.00000
399 4.1968 0.00000
400 4.2971 0.00000
401 4.3088 0.00000
402 4.7626 0.00000
403 5.0839 0.00000
404 5.0958 0.00000
405 5.1113 0.00000
406 5.2664 0.00000
407 5.2996 0.00000
408 5.3859 0.00000
409 5.4553 0.00000
410 5.4759 0.00000
411 5.5227 0.00000
412 5.5519 0.00000
413 5.5999 0.00000
414 5.7836 0.00000
415 5.7970 0.00000
416 5.8185 0.00000
417 5.9171 0.00000
418 5.9606 0.00000
419 5.9829 0.00000
420 6.0057 0.00000
421 6.0242 0.00000
422 6.0299 0.00000
423 6.0396 0.00000
424 6.0506 0.00000
425 6.0860 0.00000
426 6.1146 0.00000
427 6.1402 0.00000
428 6.3023 0.00000
429 6.4069 0.00000
430 6.4733 0.00000
431 6.5096 0.00000
432 6.6525 0.00000
433 6.6921 0.00000
434 6.7527 0.00000
435 6.7847 0.00000
436 6.8141 0.00000
437 6.8278 0.00000
438 6.8692 0.00000
439 6.8877 0.00000
440 6.9307 0.00000
441 6.9600 0.00000
442 6.9852 0.00000
443 7.0016 0.00000
444 7.0249 0.00000
445 7.2119 0.00000
446 7.2808 0.00000
447 7.3446 0.00000
448 8.1858 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.9443 1.00000
2 -20.9945 1.00000
3 -20.7058 1.00000
4 -19.1232 1.00000
5 -12.0571 1.00000
6 -9.5251 1.00000
7 -8.9966 1.00000
8 -8.8383 1.00000
9 -8.5114 1.00000
10 -8.2324 1.00000
11 -8.2301 1.00000
12 -8.1641 1.00000
13 -7.5369 1.00000
14 -7.4180 1.00000
15 -7.3432 1.00000
16 -7.3403 1.00000
17 -7.2125 1.00000
18 -7.0428 1.00000
19 -7.0149 1.00000
20 -7.0059 1.00000
21 -6.9995 1.00000
22 -6.9909 1.00000
23 -6.8273 1.00000
24 -6.8253 1.00000
25 -6.7708 1.00000
26 -6.6696 1.00000
27 -6.6683 1.00000
28 -6.6319 1.00000
29 -6.6033 1.00000
30 -6.6018 1.00000
31 -6.5568 1.00000
32 -6.5019 1.00000
33 -6.4954 1.00000
34 -6.4636 1.00000
35 -6.3872 1.00000
36 -6.3853 1.00000
37 -6.3772 1.00000
38 -6.2815 1.00000
39 -6.2681 1.00000
40 -6.2672 1.00000
41 -6.2419 1.00000
42 -6.2389 1.00000
43 -6.1363 1.00000
44 -6.1288 1.00000
45 -6.1250 1.00000
46 -6.1046 1.00000
47 -6.0659 1.00000
48 -6.0314 1.00000
49 -6.0115 1.00000
50 -5.9600 1.00000
51 -5.9564 1.00000
52 -5.9347 1.00000
53 -5.9269 1.00000
54 -5.9106 1.00000
55 -5.9024 1.00000
56 -5.8876 1.00000
57 -5.8773 1.00000
58 -5.8683 1.00000
59 -5.8656 1.00000
60 -5.8606 1.00000
61 -5.8504 1.00000
62 -5.8457 1.00000
63 -5.8452 1.00000
64 -5.7757 1.00000
65 -5.7673 1.00000
66 -5.6981 1.00000
67 -5.6959 1.00000
68 -5.6344 1.00000
69 -5.6118 1.00000
70 -5.5971 1.00000
71 -5.5280 1.00000
72 -5.5187 1.00000
73 -5.5086 1.00000
74 -5.5056 1.00000
75 -5.4405 1.00000
76 -5.4376 1.00000
77 -5.3429 1.00000
78 -5.3174 1.00000
79 -5.2602 1.00000
80 -5.2005 1.00000
81 -5.1763 1.00000
82 -5.1389 1.00000
83 -5.1355 1.00000
84 -5.0919 1.00000
85 -5.0863 1.00000
86 -5.0474 1.00000
87 -4.9891 1.00000
88 -4.9817 1.00000
89 -4.9632 1.00000
90 -4.9541 1.00000
91 -4.9198 1.00000
92 -4.9184 1.00000
93 -4.8963 1.00000
94 -4.8876 1.00000
95 -4.8470 1.00000
96 -4.7978 1.00000
97 -4.7931 1.00000
98 -4.7400 1.00000
99 -4.7322 1.00000
100 -4.6911 1.00000
101 -4.6891 1.00000
102 -4.6667 1.00000
103 -4.6594 1.00000
104 -4.6554 1.00000
105 -4.6173 1.00000
106 -4.6145 1.00000
107 -4.5404 1.00000
108 -4.5379 1.00000
109 -4.5163 1.00000
110 -4.5024 1.00000
111 -4.4809 1.00000
112 -4.4657 1.00000
113 -4.4318 1.00000
114 -4.4191 1.00000
115 -4.4052 1.00000
116 -4.3675 1.00000
117 -4.2828 1.00000
118 -4.2788 1.00000
119 -4.2609 1.00000
120 -4.2406 1.00000
121 -4.2360 1.00000
122 -4.1778 1.00000
123 -4.1635 1.00000
124 -4.0925 1.00000
125 -4.0815 1.00000
126 -4.0774 1.00000
127 -4.0762 1.00000
128 -4.0438 1.00000
129 -4.0323 1.00000
130 -3.9871 1.00000
131 -3.9795 1.00000
132 -3.9688 1.00000
133 -3.9662 1.00000
134 -3.9603 1.00000
135 -3.9292 1.00000
136 -3.9014 1.00000
137 -3.8951 1.00000
138 -3.8773 1.00000
139 -3.8674 1.00000
140 -3.8470 1.00000
141 -3.8450 1.00000
142 -3.8144 1.00000
143 -3.7861 1.00000
144 -3.7814 1.00000
145 -3.7081 1.00000
146 -3.6837 1.00000
147 -3.6742 1.00000
148 -3.6697 1.00000
149 -3.6637 1.00000
150 -3.6530 1.00000
151 -3.6497 1.00000
152 -3.6260 1.00000
153 -3.5985 1.00000
154 -3.5809 1.00000
155 -3.5713 1.00000
156 -3.5450 1.00000
157 -3.5397 1.00000
158 -3.5281 1.00000
159 -3.5106 1.00000
160 -3.4942 1.00000
161 -3.4638 1.00000
162 -3.4590 1.00000
163 -3.4575 1.00000
164 -3.4478 1.00000
165 -3.4419 1.00000
166 -3.4201 1.00000
167 -3.4070 1.00000
168 -3.3956 1.00000
169 -3.3855 1.00000
170 -3.3425 1.00000
171 -3.3359 1.00000
172 -3.3267 1.00000
173 -3.3076 1.00000
174 -3.2980 1.00000
175 -3.2930 1.00000
176 -3.2856 1.00000
177 -3.2725 1.00000
178 -3.2591 1.00000
179 -3.2541 1.00000
180 -3.2436 1.00000
181 -3.2111 1.00000
182 -3.1821 1.00000
183 -3.1728 1.00000
184 -3.1620 1.00000
185 -3.1509 1.00000
186 -3.1394 1.00000
187 -3.1376 1.00000
188 -3.1202 1.00000
189 -3.1152 1.00000
190 -3.1016 1.00000
191 -3.0965 1.00000
192 -3.0947 1.00000
193 -3.0885 1.00000
194 -3.0759 1.00000
195 -3.0636 1.00000
196 -3.0594 1.00000
197 -3.0212 1.00000
198 -2.9952 1.00000
199 -2.9817 1.00000
200 -2.9253 1.00000
201 -2.8895 1.00000
202 -2.8806 1.00000
203 -2.8611 1.00000
204 -2.8089 1.00000
205 -2.8025 1.00000
206 -2.7850 1.00000
207 -2.7816 1.00000
208 -2.7489 1.00000
209 -2.7414 1.00000
210 -2.6849 1.00000
211 -2.6759 1.00000
212 -2.6683 1.00000
213 -2.6553 1.00000
214 -2.6264 1.00000
215 -2.5262 1.00000
216 -2.5097 1.00000
217 -2.5053 1.00000
218 -2.4996 1.00000
219 -2.4956 1.00000
220 -2.4546 1.00000
221 -2.3625 1.00000
222 -2.3444 1.00000
223 -2.3405 1.00000
224 -2.3362 1.00000
225 -2.3341 1.00000
226 -2.3294 1.00000
227 -2.3250 1.00000
228 -2.3218 1.00000
229 -2.3026 1.00000
230 -2.2978 1.00000
231 -2.2801 1.00000
232 -2.2615 1.00000
233 -2.2439 1.00000
234 -2.2336 1.00000
235 -2.2229 1.00000
236 -2.2077 1.00000
237 -2.1588 1.00000
238 -2.1291 1.00000
239 -2.1229 1.00000
240 -2.1195 1.00000
241 -2.0853 1.00000
242 -2.0692 1.00000
243 -2.0481 1.00000
244 -2.0364 1.00000
245 -1.9696 1.00000
246 -1.9511 1.00000
247 -1.9232 1.00000
248 -1.9093 1.00000
249 -1.8931 1.00000
250 -1.8777 1.00000
251 -1.8590 1.00000
252 -1.8501 1.00000
253 -1.7735 1.00000
254 -1.7638 1.00000
255 -1.7440 1.00000
256 -1.7316 1.00000
257 -1.6707 1.00000
258 -1.6674 1.00000
259 -1.5842 1.00000
260 -1.5669 1.00000
261 -1.5633 1.00000
262 -1.5388 1.00000
263 -1.5312 1.00000
264 -1.5202 1.00000
265 -1.5175 1.00000
266 -1.4742 1.00000
267 -1.4604 1.00000
268 -1.3915 1.00000
269 -1.3745 1.00000
270 -1.3548 1.00000
271 -1.3523 1.00000
272 -1.3438 1.00000
273 -1.3340 1.00000
274 -1.3063 1.00000
275 -1.2939 1.00000
276 -1.2765 1.00000
277 -1.2724 1.00000
278 -1.2696 1.00000
279 -1.2648 1.00000
280 -1.2519 1.00000
281 -1.2319 1.00000
282 -1.2246 1.00000
283 -1.2107 1.00000
284 -1.1959 1.00000
285 -1.1683 1.00000
286 -1.1496 1.00000
287 -1.1388 1.00000
288 -1.1189 1.00000
289 -1.1066 1.00000
290 -1.0668 1.00000
291 -1.0610 1.00000
292 -1.0198 1.00000
293 -1.0028 1.00000
294 -1.0018 1.00000
295 -0.9924 1.00000
296 -0.9883 1.00000
297 -0.9643 1.00000
298 -0.8409 1.00000
299 -0.8346 1.00000
300 -0.8016 1.00000
301 -0.7875 1.00000
302 -0.7797 1.00000
303 -0.7735 1.00000
304 -0.7294 1.00000
305 -0.7256 1.00000
306 -0.7189 1.00000
307 -0.6707 1.00000
308 -0.6603 1.00000
309 -0.6456 1.00000
310 -0.6104 1.00000
311 -0.6000 1.00000
312 -0.5961 1.00000
313 -0.5779 1.00000
314 -0.5460 1.00000
315 -0.5335 1.00000
316 -0.5304 1.00000
317 -0.4903 1.00000
318 -0.4782 1.00000
319 -0.4772 1.00000
320 -0.4644 1.00000
321 -0.4197 1.00000
322 -0.4127 1.00000
323 -0.3837 1.00000
324 -0.3772 1.00000
325 -0.3569 1.00000
326 -0.3540 1.00000
327 -0.3488 1.00000
328 -0.3366 1.00001
329 -0.3331 1.00002
330 -0.3040 1.00052
331 -0.2963 1.00107
332 -0.2918 1.00159
333 -0.2869 1.00239
334 -0.2834 1.00317
335 -0.2739 1.00632
336 -0.2586 1.01581
337 -0.1829 0.70475
338 -0.1635 0.38431
339 -0.1589 0.31086
340 -0.1541 0.23942
341 -0.1061 -0.03495
342 -0.1008 -0.03205
343 -0.0947 -0.02703
344 -0.0888 -0.02163
345 -0.0868 -0.01979
346 -0.0806 -0.01464
347 -0.0541 -0.00243
348 -0.0519 -0.00203
349 0.0691 -0.00000
350 0.0991 -0.00000
351 0.1097 -0.00000
352 0.1368 -0.00000
353 0.1396 -0.00000
354 0.1657 -0.00000
355 0.1694 -0.00000
356 0.1804 -0.00000
357 0.3728 -0.00000
358 0.4863 -0.00000
359 0.5069 -0.00000
360 0.5101 -0.00000
361 0.6006 -0.00000
362 0.6290 -0.00000
363 0.6882 -0.00000
364 0.6949 -0.00000
365 0.7380 -0.00000
366 0.8959 -0.00000
367 1.3308 0.00000
368 1.4487 0.00000
369 1.4506 0.00000
370 1.5529 0.00000
371 1.6147 0.00000
372 1.7201 0.00000
373 1.7646 0.00000
374 1.8163 0.00000
375 1.8181 0.00000
376 1.9323 0.00000
377 1.9914 0.00000
378 2.1411 0.00000
379 2.1521 0.00000
380 2.3242 0.00000
381 2.3360 0.00000
382 2.7946 0.00000
383 2.8092 0.00000
384 2.8321 0.00000
385 2.8620 0.00000
386 3.0398 0.00000
387 3.1064 0.00000
388 3.3625 0.00000
389 3.3647 0.00000
390 3.3804 0.00000
391 3.4223 0.00000
392 3.8018 0.00000
393 3.8415 0.00000
394 3.9521 0.00000
395 4.0232 0.00000
396 4.0830 0.00000
397 4.0939 0.00000
398 4.1517 0.00000
399 4.1801 0.00000
400 4.2956 0.00000
401 4.3143 0.00000
402 4.8118 0.00000
403 5.0590 0.00000
404 5.0942 0.00000
405 5.0990 0.00000
406 5.2650 0.00000
407 5.3096 0.00000
408 5.3998 0.00000
409 5.4766 0.00000
410 5.4965 0.00000
411 5.5130 0.00000
412 5.5525 0.00000
413 5.5857 0.00000
414 5.7150 0.00000
415 5.7822 0.00000
416 5.7980 0.00000
417 5.8823 0.00000
418 5.9651 0.00000
419 5.9833 0.00000
420 6.0118 0.00000
421 6.0220 0.00000
422 6.0316 0.00000
423 6.0378 0.00000
424 6.0444 0.00000
425 6.1113 0.00000
426 6.1311 0.00000
427 6.1891 0.00000
428 6.3429 0.00000
429 6.4173 0.00000
430 6.4710 0.00000
431 6.5121 0.00000
432 6.6166 0.00000
433 6.7093 0.00000
434 6.7677 0.00000
435 6.7890 0.00000
436 6.8051 0.00000
437 6.8271 0.00000
438 6.8528 0.00000
439 6.8918 0.00000
440 6.9213 0.00000
441 6.9827 0.00000
442 7.0008 0.00000
443 7.1588 0.00000
444 7.2298 0.00000
445 7.2866 0.00000
446 7.3407 0.00000
447 8.2770 0.00000
448 8.4464 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -22.9443 1.00000
2 -20.9945 1.00000
3 -20.7058 1.00000
4 -19.1233 1.00000
5 -12.0571 1.00000
6 -9.5254 1.00000
7 -8.9972 1.00000
8 -8.8386 1.00000
9 -8.5102 1.00000
10 -8.2322 1.00000
11 -8.2304 1.00000
12 -8.1639 1.00000
13 -7.5397 1.00000
14 -7.4136 1.00000
15 -7.3406 1.00000
16 -7.3395 1.00000
17 -7.2165 1.00000
18 -7.0425 1.00000
19 -7.0152 1.00000
20 -7.0094 1.00000
21 -7.0012 1.00000
22 -6.9935 1.00000
23 -6.8264 1.00000
24 -6.8239 1.00000
25 -6.7709 1.00000
26 -6.6699 1.00000
27 -6.6684 1.00000
28 -6.6301 1.00000
29 -6.6013 1.00000
30 -6.6002 1.00000
31 -6.5573 1.00000
32 -6.5023 1.00000
33 -6.4966 1.00000
34 -6.4647 1.00000
35 -6.3881 1.00000
36 -6.3862 1.00000
37 -6.3791 1.00000
38 -6.2785 1.00000
39 -6.2706 1.00000
40 -6.2678 1.00000
41 -6.2422 1.00000
42 -6.2391 1.00000
43 -6.1344 1.00000
44 -6.1299 1.00000
45 -6.1237 1.00000
46 -6.1017 1.00000
47 -6.0670 1.00000
48 -6.0270 1.00000
49 -6.0169 1.00000
50 -5.9536 1.00000
51 -5.9525 1.00000
52 -5.9345 1.00000
53 -5.9251 1.00000
54 -5.9107 1.00000
55 -5.9030 1.00000
56 -5.8830 1.00000
57 -5.8778 1.00000
58 -5.8663 1.00000
59 -5.8630 1.00000
60 -5.8616 1.00000
61 -5.8509 1.00000
62 -5.8494 1.00000
63 -5.8473 1.00000
64 -5.7750 1.00000
65 -5.7679 1.00000
66 -5.6985 1.00000
67 -5.6957 1.00000
68 -5.6347 1.00000
69 -5.6131 1.00000
70 -5.5982 1.00000
71 -5.5269 1.00000
72 -5.5176 1.00000
73 -5.5086 1.00000
74 -5.5063 1.00000
75 -5.4427 1.00000
76 -5.4396 1.00000
77 -5.3412 1.00000
78 -5.3150 1.00000
79 -5.2655 1.00000
80 -5.2039 1.00000
81 -5.1741 1.00000
82 -5.1394 1.00000
83 -5.1269 1.00000
84 -5.0880 1.00000
85 -5.0847 1.00000
86 -5.0544 1.00000
87 -4.9887 1.00000
88 -4.9782 1.00000
89 -4.9666 1.00000
90 -4.9523 1.00000
91 -4.9239 1.00000
92 -4.9174 1.00000
93 -4.8928 1.00000
94 -4.8852 1.00000
95 -4.8616 1.00000
96 -4.7979 1.00000
97 -4.7904 1.00000
98 -4.7379 1.00000
99 -4.7275 1.00000
100 -4.6946 1.00000
101 -4.6858 1.00000
102 -4.6664 1.00000
103 -4.6587 1.00000
104 -4.6552 1.00000
105 -4.6283 1.00000
106 -4.6180 1.00000
107 -4.5398 1.00000
108 -4.5355 1.00000
109 -4.5161 1.00000
110 -4.5033 1.00000
111 -4.4815 1.00000
112 -4.4634 1.00000
113 -4.4230 1.00000
114 -4.4197 1.00000
115 -4.4075 1.00000
116 -4.3709 1.00000
117 -4.2861 1.00000
118 -4.2804 1.00000
119 -4.2756 1.00000
120 -4.2392 1.00000
121 -4.2277 1.00000
122 -4.1678 1.00000
123 -4.1540 1.00000
124 -4.0966 1.00000
125 -4.0816 1.00000
126 -4.0725 1.00000
127 -4.0654 1.00000
128 -4.0438 1.00000
129 -4.0372 1.00000
130 -3.9888 1.00000
131 -3.9733 1.00000
132 -3.9687 1.00000
133 -3.9579 1.00000
134 -3.9520 1.00000
135 -3.9179 1.00000
136 -3.9042 1.00000
137 -3.8982 1.00000
138 -3.8848 1.00000
139 -3.8722 1.00000
140 -3.8545 1.00000
141 -3.8482 1.00000
142 -3.8173 1.00000
143 -3.7976 1.00000
144 -3.7758 1.00000
145 -3.7023 1.00000
146 -3.6771 1.00000
147 -3.6737 1.00000
148 -3.6662 1.00000
149 -3.6618 1.00000
150 -3.6524 1.00000
151 -3.6468 1.00000
152 -3.6260 1.00000
153 -3.5899 1.00000
154 -3.5807 1.00000
155 -3.5685 1.00000
156 -3.5493 1.00000
157 -3.5465 1.00000
158 -3.5181 1.00000
159 -3.5111 1.00000
160 -3.5035 1.00000
161 -3.4726 1.00000
162 -3.4690 1.00000
163 -3.4611 1.00000
164 -3.4567 1.00000
165 -3.4478 1.00000
166 -3.4235 1.00000
167 -3.4180 1.00000
168 -3.4123 1.00000
169 -3.3957 1.00000
170 -3.3490 1.00000
171 -3.3382 1.00000
172 -3.3236 1.00000
173 -3.3180 1.00000
174 -3.3092 1.00000
175 -3.3001 1.00000
176 -3.2891 1.00000
177 -3.2829 1.00000
178 -3.2636 1.00000
179 -3.2575 1.00000
180 -3.2507 1.00000
181 -3.2016 1.00000
182 -3.1848 1.00000
183 -3.1776 1.00000
184 -3.1661 1.00000
185 -3.1492 1.00000
186 -3.1385 1.00000
187 -3.1371 1.00000
188 -3.1080 1.00000
189 -3.1013 1.00000
190 -3.0984 1.00000
191 -3.0865 1.00000
192 -3.0796 1.00000
193 -3.0756 1.00000
194 -3.0713 1.00000
195 -3.0646 1.00000
196 -3.0522 1.00000
197 -3.0166 1.00000
198 -2.9921 1.00000
199 -2.9576 1.00000
200 -2.9095 1.00000
201 -2.8968 1.00000
202 -2.8931 1.00000
203 -2.8456 1.00000
204 -2.8068 1.00000
205 -2.8013 1.00000
206 -2.7947 1.00000
207 -2.7803 1.00000
208 -2.7623 1.00000
209 -2.7354 1.00000
210 -2.6877 1.00000
211 -2.6812 1.00000
212 -2.6721 1.00000
213 -2.6625 1.00000
214 -2.6306 1.00000
215 -2.5217 1.00000
216 -2.5143 1.00000
217 -2.5037 1.00000
218 -2.5021 1.00000
219 -2.4795 1.00000
220 -2.4555 1.00000
221 -2.3565 1.00000
222 -2.3441 1.00000
223 -2.3416 1.00000
224 -2.3385 1.00000
225 -2.3346 1.00000
226 -2.3303 1.00000
227 -2.3196 1.00000
228 -2.3163 1.00000
229 -2.3089 1.00000
230 -2.3014 1.00000
231 -2.2790 1.00000
232 -2.2612 1.00000
233 -2.2348 1.00000
234 -2.2285 1.00000
235 -2.2217 1.00000
236 -2.2052 1.00000
237 -2.1656 1.00000
238 -2.1381 1.00000
239 -2.1174 1.00000
240 -2.1134 1.00000
241 -2.0997 1.00000
242 -2.0706 1.00000
243 -2.0507 1.00000
244 -2.0375 1.00000
245 -1.9677 1.00000
246 -1.9541 1.00000
247 -1.9238 1.00000
248 -1.9149 1.00000
249 -1.8808 1.00000
250 -1.8697 1.00000
251 -1.8624 1.00000
252 -1.8510 1.00000
253 -1.7704 1.00000
254 -1.7617 1.00000
255 -1.7445 1.00000
256 -1.7316 1.00000
257 -1.6685 1.00000
258 -1.6669 1.00000
259 -1.5783 1.00000
260 -1.5720 1.00000
261 -1.5671 1.00000
262 -1.5390 1.00000
263 -1.5355 1.00000
264 -1.5199 1.00000
265 -1.5148 1.00000
266 -1.4747 1.00000
267 -1.4593 1.00000
268 -1.3901 1.00000
269 -1.3728 1.00000
270 -1.3606 1.00000
271 -1.3535 1.00000
272 -1.3490 1.00000
273 -1.3411 1.00000
274 -1.2983 1.00000
275 -1.2963 1.00000
276 -1.2798 1.00000
277 -1.2707 1.00000
278 -1.2675 1.00000
279 -1.2590 1.00000
280 -1.2537 1.00000
281 -1.2280 1.00000
282 -1.2225 1.00000
283 -1.2168 1.00000
284 -1.1927 1.00000
285 -1.1704 1.00000
286 -1.1543 1.00000
287 -1.1383 1.00000
288 -1.1193 1.00000
289 -1.0983 1.00000
290 -1.0643 1.00000
291 -1.0610 1.00000
292 -1.0151 1.00000
293 -1.0043 1.00000
294 -1.0001 1.00000
295 -0.9933 1.00000
296 -0.9860 1.00000
297 -0.9713 1.00000
298 -0.8382 1.00000
299 -0.8349 1.00000
300 -0.8106 1.00000
301 -0.7906 1.00000
302 -0.7796 1.00000
303 -0.7753 1.00000
304 -0.7348 1.00000
305 -0.7285 1.00000
306 -0.7158 1.00000
307 -0.6727 1.00000
308 -0.6614 1.00000
309 -0.6405 1.00000
310 -0.6112 1.00000
311 -0.5990 1.00000
312 -0.5969 1.00000
313 -0.5787 1.00000
314 -0.5464 1.00000
315 -0.5338 1.00000
316 -0.5306 1.00000
317 -0.4852 1.00000
318 -0.4811 1.00000
319 -0.4754 1.00000
320 -0.4702 1.00000
321 -0.4214 1.00000
322 -0.4118 1.00000
323 -0.3813 1.00000
324 -0.3780 1.00000
325 -0.3598 1.00000
326 -0.3558 1.00000
327 -0.3507 1.00000
328 -0.3419 1.00001
329 -0.3330 1.00002
330 -0.3027 1.00059
331 -0.2976 1.00095
332 -0.2887 1.00206
333 -0.2856 1.00265
334 -0.2749 1.00592
335 -0.2673 1.00970
336 -0.2566 1.01751
337 -0.1740 0.56140
338 -0.1588 0.30940
339 -0.1561 0.26946
340 -0.1487 0.16903
341 -0.1006 -0.03195
342 -0.0966 -0.02872
343 -0.0880 -0.02088
344 -0.0856 -0.01876
345 -0.0836 -0.01699
346 -0.0819 -0.01559
347 -0.0537 -0.00236
348 -0.0521 -0.00206
349 0.0766 -0.00000
350 0.0977 -0.00000
351 0.1095 -0.00000
352 0.1284 -0.00000
353 0.1288 -0.00000
354 0.1611 -0.00000
355 0.1635 -0.00000
356 0.1801 -0.00000
357 0.3712 -0.00000
358 0.4905 -0.00000
359 0.5077 -0.00000
360 0.5085 -0.00000
361 0.5877 -0.00000
362 0.6315 -0.00000
363 0.6838 -0.00000
364 0.6981 -0.00000
365 0.7451 -0.00000
366 0.8921 -0.00000
367 1.3308 0.00000
368 1.4475 0.00000
369 1.4572 0.00000
370 1.5432 0.00000
371 1.6172 0.00000
372 1.7271 0.00000
373 1.7541 0.00000
374 1.8155 0.00000
375 1.8179 0.00000
376 1.9411 0.00000
377 1.9979 0.00000
378 2.1406 0.00000
379 2.1443 0.00000
380 2.3244 0.00000
381 2.3314 0.00000
382 2.7953 0.00000
383 2.8162 0.00000
384 2.8371 0.00000
385 2.8498 0.00000
386 3.0361 0.00000
387 3.1035 0.00000
388 3.3615 0.00000
389 3.3667 0.00000
390 3.3880 0.00000
391 3.4171 0.00000
392 3.7935 0.00000
393 3.8443 0.00000
394 3.9175 0.00000
395 4.0196 0.00000
396 4.0680 0.00000
397 4.1342 0.00000
398 4.1383 0.00000
399 4.1739 0.00000
400 4.3063 0.00000
401 4.3170 0.00000
402 4.8302 0.00000
403 5.0569 0.00000
404 5.0989 0.00000
405 5.1067 0.00000
406 5.2738 0.00000
407 5.2893 0.00000
408 5.3715 0.00000
409 5.4803 0.00000
410 5.4950 0.00000
411 5.5091 0.00000
412 5.5375 0.00000
413 5.5678 0.00000
414 5.7592 0.00000
415 5.7949 0.00000
416 5.8155 0.00000
417 5.8858 0.00000
418 5.9565 0.00000
419 5.9757 0.00000
420 6.0071 0.00000
421 6.0192 0.00000
422 6.0290 0.00000
423 6.0392 0.00000
424 6.0436 0.00000
425 6.0921 0.00000
426 6.1192 0.00000
427 6.1516 0.00000
428 6.3446 0.00000
429 6.4131 0.00000
430 6.4971 0.00000
431 6.5409 0.00000
432 6.6543 0.00000
433 6.6992 0.00000
434 6.7529 0.00000
435 6.7885 0.00000
436 6.8136 0.00000
437 6.8269 0.00000
438 6.8517 0.00000
439 6.8710 0.00000
440 6.9120 0.00000
441 6.9802 0.00000
442 6.9938 0.00000
443 7.0217 0.00000
444 7.0829 0.00000
445 7.2474 0.00000
446 7.3145 0.00000
447 7.3465 0.00000
448 8.3993 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.9443 1.00000
2 -20.9946 1.00000
3 -20.7058 1.00000
4 -19.1233 1.00000
5 -12.0571 1.00000
6 -9.0873 1.00000
7 -9.0617 1.00000
8 -9.0543 1.00000
9 -8.9640 1.00000
10 -8.5099 1.00000
11 -7.7337 1.00000
12 -7.7200 1.00000
13 -7.7131 1.00000
14 -7.4104 1.00000
15 -7.3606 1.00000
16 -7.3582 1.00000
17 -7.3531 1.00000
18 -6.8972 1.00000
19 -6.8902 1.00000
20 -6.8863 1.00000
21 -6.8811 1.00000
22 -6.8787 1.00000
23 -6.8775 1.00000
24 -6.6272 1.00000
25 -6.6107 1.00000
26 -6.5987 1.00000
27 -6.5902 1.00000
28 -6.5879 1.00000
29 -6.5854 1.00000
30 -6.5359 1.00000
31 -6.5272 1.00000
32 -6.5241 1.00000
33 -6.5218 1.00000
34 -6.5201 1.00000
35 -6.5177 1.00000
36 -6.5158 1.00000
37 -6.3883 1.00000
38 -6.3818 1.00000
39 -6.3753 1.00000
40 -6.3736 1.00000
41 -6.3701 1.00000
42 -6.3658 1.00000
43 -6.3250 1.00000
44 -6.3219 1.00000
45 -6.3170 1.00000
46 -6.0958 1.00000
47 -6.0799 1.00000
48 -6.0782 1.00000
49 -6.0754 1.00000
50 -6.0736 1.00000
51 -6.0727 1.00000
52 -6.0698 1.00000
53 -5.9572 1.00000
54 -5.9508 1.00000
55 -5.9472 1.00000
56 -5.8993 1.00000
57 -5.8841 1.00000
58 -5.8808 1.00000
59 -5.8761 1.00000
60 -5.8743 1.00000
61 -5.8701 1.00000
62 -5.6140 1.00000
63 -5.5978 1.00000
64 -5.5942 1.00000
65 -5.5795 1.00000
66 -5.5786 1.00000
67 -5.5750 1.00000
68 -5.5727 1.00000
69 -5.5715 1.00000
70 -5.5625 1.00000
71 -5.5444 1.00000
72 -5.5359 1.00000
73 -5.5323 1.00000
74 -5.4557 1.00000
75 -5.4430 1.00000
76 -5.4362 1.00000
77 -5.4310 1.00000
78 -5.4294 1.00000
79 -5.4266 1.00000
80 -5.3324 1.00000
81 -5.3100 1.00000
82 -5.3070 1.00000
83 -5.2080 1.00000
84 -5.0940 1.00000
85 -5.0905 1.00000
86 -5.0775 1.00000
87 -4.9743 1.00000
88 -4.9624 1.00000
89 -4.9598 1.00000
90 -4.9557 1.00000
91 -4.9545 1.00000
92 -4.9456 1.00000
93 -4.9348 1.00000
94 -4.9318 1.00000
95 -4.9256 1.00000
96 -4.9213 1.00000
97 -4.8936 1.00000
98 -4.8134 1.00000
99 -4.8114 1.00000
100 -4.8090 1.00000
101 -4.7055 1.00000
102 -4.6271 1.00000
103 -4.6235 1.00000
104 -4.6160 1.00000
105 -4.6099 1.00000
106 -4.6056 1.00000
107 -4.5996 1.00000
108 -4.5878 1.00000
109 -4.4730 1.00000
110 -4.4660 1.00000
111 -4.4641 1.00000
112 -4.4377 1.00000
113 -4.3497 1.00000
114 -4.3437 1.00000
115 -4.3217 1.00000
116 -4.2481 1.00000
117 -4.2458 1.00000
118 -4.2382 1.00000
119 -4.2327 1.00000
120 -4.2289 1.00000
121 -4.2236 1.00000
122 -4.2219 1.00000
123 -4.2171 1.00000
124 -4.2129 1.00000
125 -4.2119 1.00000
126 -4.2042 1.00000
127 -4.1937 1.00000
128 -3.9689 1.00000
129 -3.9421 1.00000
130 -3.9385 1.00000
131 -3.9311 1.00000
132 -3.9110 1.00000
133 -3.9048 1.00000
134 -3.9016 1.00000
135 -3.8976 1.00000
136 -3.8815 1.00000
137 -3.8497 1.00000
138 -3.8432 1.00000
139 -3.7819 1.00000
140 -3.7742 1.00000
141 -3.7694 1.00000
142 -3.7630 1.00000
143 -3.7549 1.00000
144 -3.7451 1.00000
145 -3.7242 1.00000
146 -3.6805 1.00000
147 -3.6653 1.00000
148 -3.6581 1.00000
149 -3.6532 1.00000
150 -3.6515 1.00000
151 -3.6464 1.00000
152 -3.6442 1.00000
153 -3.6257 1.00000
154 -3.6175 1.00000
155 -3.6005 1.00000
156 -3.5899 1.00000
157 -3.5802 1.00000
158 -3.5748 1.00000
159 -3.5687 1.00000
160 -3.5533 1.00000
161 -3.5328 1.00000
162 -3.5124 1.00000
163 -3.5103 1.00000
164 -3.4671 1.00000
165 -3.4545 1.00000
166 -3.4498 1.00000
167 -3.4012 1.00000
168 -3.3766 1.00000
169 -3.3747 1.00000
170 -3.3712 1.00000
171 -3.3651 1.00000
172 -3.3620 1.00000
173 -3.3568 1.00000
174 -3.3524 1.00000
175 -3.3509 1.00000
176 -3.3288 1.00000
177 -3.3243 1.00000
178 -3.3155 1.00000
179 -3.2926 1.00000
180 -3.2809 1.00000
181 -3.2772 1.00000
182 -3.2683 1.00000
183 -3.2312 1.00000
184 -3.2237 1.00000
185 -3.2167 1.00000
186 -3.2084 1.00000
187 -3.1946 1.00000
188 -3.1741 1.00000
189 -3.1413 1.00000
190 -3.1229 1.00000
191 -3.0666 1.00000
192 -3.0524 1.00000
193 -3.0500 1.00000
194 -3.0425 1.00000
195 -3.0340 1.00000
196 -3.0064 1.00000
197 -2.9486 1.00000
198 -2.9349 1.00000
199 -2.9243 1.00000
200 -2.9173 1.00000
201 -2.9050 1.00000
202 -2.8932 1.00000
203 -2.8649 1.00000
204 -2.8566 1.00000
205 -2.8028 1.00000
206 -2.7810 1.00000
207 -2.7701 1.00000
208 -2.7477 1.00000
209 -2.7432 1.00000
210 -2.6507 1.00000
211 -2.6349 1.00000
212 -2.6234 1.00000
213 -2.3847 1.00000
214 -2.3779 1.00000
215 -2.3644 1.00000
216 -2.3251 1.00000
217 -2.2936 1.00000
218 -2.2868 1.00000
219 -2.2846 1.00000
220 -2.2811 1.00000
221 -2.2788 1.00000
222 -2.2681 1.00000
223 -2.2483 1.00000
224 -2.2426 1.00000
225 -2.2257 1.00000
226 -2.1959 1.00000
227 -2.1933 1.00000
228 -2.1791 1.00000
229 -2.1707 1.00000
230 -2.1462 1.00000
231 -2.1345 1.00000
232 -2.1292 1.00000
233 -2.1275 1.00000
234 -2.1222 1.00000
235 -2.1077 1.00000
236 -2.1039 1.00000
237 -2.0882 1.00000
238 -2.0716 1.00000
239 -2.0163 1.00000
240 -2.0101 1.00000
241 -2.0058 1.00000
242 -1.9991 1.00000
243 -1.9936 1.00000
244 -1.9898 1.00000
245 -1.9717 1.00000
246 -1.9526 1.00000
247 -1.8981 1.00000
248 -1.8713 1.00000
249 -1.8679 1.00000
250 -1.8583 1.00000
251 -1.8521 1.00000
252 -1.8481 1.00000
253 -1.8390 1.00000
254 -1.8354 1.00000
255 -1.8244 1.00000
256 -1.8100 1.00000
257 -1.7988 1.00000
258 -1.7707 1.00000
259 -1.7676 1.00000
260 -1.7643 1.00000
261 -1.7258 1.00000
262 -1.5424 1.00000
263 -1.5261 1.00000
264 -1.4675 1.00000
265 -1.4279 1.00000
266 -1.4162 1.00000
267 -1.4070 1.00000
268 -1.3656 1.00000
269 -1.3638 1.00000
270 -1.3584 1.00000
271 -1.3554 1.00000
272 -1.3517 1.00000
273 -1.3350 1.00000
274 -1.2563 1.00000
275 -1.2518 1.00000
276 -1.2385 1.00000
277 -1.1555 1.00000
278 -1.1509 1.00000
279 -1.1494 1.00000
280 -1.1458 1.00000
281 -1.1444 1.00000
282 -1.1412 1.00000
283 -1.1287 1.00000
284 -1.1139 1.00000
285 -1.0879 1.00000
286 -1.0194 1.00000
287 -1.0141 1.00000
288 -0.9963 1.00000
289 -0.9918 1.00000
290 -0.9890 1.00000
291 -0.9842 1.00000
292 -0.9818 1.00000
293 -0.9761 1.00000
294 -0.9733 1.00000
295 -0.9686 1.00000
296 -0.9632 1.00000
297 -0.9509 1.00000
298 -0.9468 1.00000
299 -0.9417 1.00000
300 -0.9351 1.00000
301 -0.8785 1.00000
302 -0.8722 1.00000
303 -0.8332 1.00000
304 -0.7772 1.00000
305 -0.6956 1.00000
306 -0.6901 1.00000
307 -0.6879 1.00000
308 -0.6803 1.00000
309 -0.6754 1.00000
310 -0.6675 1.00000
311 -0.5794 1.00000
312 -0.5760 1.00000
313 -0.5728 1.00000
314 -0.5031 1.00000
315 -0.5008 1.00000
316 -0.4985 1.00000
317 -0.4970 1.00000
318 -0.4925 1.00000
319 -0.4804 1.00000
320 -0.4682 1.00000
321 -0.4613 1.00000
322 -0.4557 1.00000
323 -0.4091 1.00000
324 -0.3989 1.00000
325 -0.3983 1.00000
326 -0.3949 1.00000
327 -0.3931 1.00000
328 -0.3919 1.00000
329 -0.3535 1.00000
330 -0.3488 1.00000
331 -0.3462 1.00000
332 -0.3411 1.00001
333 -0.3378 1.00001
334 -0.3372 1.00001
335 -0.3316 1.00003
336 -0.3283 1.00004
337 -0.3240 1.00006
338 -0.3216 1.00008
339 -0.3160 1.00015
340 -0.3023 1.00061
341 -0.2969 1.00101
342 -0.2782 1.00466
343 -0.2363 1.03427
344 -0.0599 -0.00382
345 -0.0560 -0.00284
346 -0.0509 -0.00188
347 -0.0476 -0.00140
348 -0.0421 -0.00086
349 -0.0373 -0.00055
350 -0.0058 -0.00002
351 -0.0011 -0.00001
352 0.0014 -0.00001
353 0.2835 -0.00000
354 0.2850 -0.00000
355 0.2925 -0.00000
356 0.2951 -0.00000
357 0.2978 -0.00000
358 0.3016 -0.00000
359 0.5084 -0.00000
360 0.5163 -0.00000
361 0.5221 -0.00000
362 0.5258 -0.00000
363 0.5282 -0.00000
364 0.5309 -0.00000
365 0.6084 -0.00000
366 0.6470 -0.00000
367 0.6753 -0.00000
368 0.8480 -0.00000
369 1.0692 -0.00000
370 1.0771 -0.00000
371 1.1727 0.00000
372 1.5518 0.00000
373 1.5622 0.00000
374 1.5687 0.00000
375 1.5806 0.00000
376 1.6178 0.00000
377 1.6504 0.00000
378 2.6081 0.00000
379 2.6194 0.00000
380 2.6680 0.00000
381 2.7340 0.00000
382 2.7597 0.00000
383 2.8228 0.00000
384 3.1335 0.00000
385 3.1373 0.00000
386 3.1428 0.00000
387 3.6042 0.00000
388 3.6102 0.00000
389 3.6172 0.00000
390 3.7597 0.00000
391 3.8332 0.00000
392 3.8492 0.00000
393 3.8556 0.00000
394 3.8813 0.00000
395 3.9039 0.00000
396 4.0400 0.00000
397 4.0757 0.00000
398 4.0949 0.00000
399 4.1358 0.00000
400 4.4805 0.00000
401 4.4836 0.00000
402 4.5077 0.00000
403 4.7390 0.00000
404 4.7757 0.00000
405 4.7882 0.00000
406 4.8217 0.00000
407 5.1880 0.00000
408 5.2817 0.00000
409 5.3813 0.00000
410 5.4079 0.00000
411 5.4255 0.00000
412 5.5389 0.00000
413 5.6063 0.00000
414 5.8168 0.00000
415 5.8388 0.00000
416 5.8603 0.00000
417 5.8840 0.00000
418 5.9224 0.00000
419 5.9337 0.00000
420 6.0343 0.00000
421 6.0699 0.00000
422 6.0855 0.00000
423 6.1079 0.00000
424 6.2182 0.00000
425 6.2959 0.00000
426 6.4359 0.00000
427 6.4599 0.00000
428 6.4865 0.00000
429 6.4956 0.00000
430 6.5244 0.00000
431 6.5492 0.00000
432 6.5935 0.00000
433 6.6220 0.00000
434 6.6831 0.00000
435 6.6903 0.00000
436 6.7170 0.00000
437 6.7537 0.00000
438 6.9511 0.00000
439 6.9880 0.00000
440 7.0430 0.00000
441 7.3017 0.00000
442 7.4140 0.00000
443 7.5353 0.00000
444 7.5530 0.00000
445 7.6352 0.00000
446 7.8040 0.00000
447 7.9586 0.00000
448 9.0610 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
-6.675 0.000 0.000 -0.012 -0.000 -6.772 0.000 0.000
0.000 -6.556 -0.001 -0.000 -0.011 0.000 -6.657 -0.001
0.000 -0.001 -6.549 0.000 0.000 0.000 -0.001 -6.650
-0.012 -0.000 0.000 -6.558 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.675 -0.000 -0.010 0.000
-6.772 0.000 0.000 -0.012 -0.000 -6.853 0.000 0.000
0.000 -6.657 -0.001 -0.000 -0.010 0.000 -6.741 -0.001
0.000 -0.001 -6.650 0.000 0.000 0.000 -0.001 -6.735
-0.012 -0.000 0.000 -6.658 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.772 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 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
-6.675 0.000 0.000 -0.012 -0.000 -6.772 0.000 0.000
0.000 -6.556 -0.001 -0.000 -0.011 0.000 -6.657 -0.001
0.000 -0.001 -6.549 0.000 0.000 0.000 -0.001 -6.650
-0.012 -0.000 0.000 -6.558 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.675 -0.000 -0.010 0.000
-6.772 0.000 0.000 -0.012 -0.000 -6.853 0.000 0.000
0.000 -6.657 -0.001 -0.000 -0.010 0.000 -6.741 -0.001
0.000 -0.001 -6.650 0.000 0.000 0.000 -0.001 -6.735
-0.012 -0.000 0.000 -6.658 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.772 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 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
3.146 -0.001 0.004 -0.229 -0.002 -2.112 0.001 -0.003 0.049 0.001 0.001 0.000 0.000 -0.000 -0.051 0.000
-0.001 4.048 -0.014 0.001 -0.222 0.001 -2.230 0.006 0.000 0.054 -0.009 0.002 -0.264 -0.001 -0.001 0.015
0.004 -0.014 4.328 0.007 -0.011 -0.003 0.006 -2.749 -0.004 0.008 0.861 -0.143 -0.000 -0.324 -0.000 0.000
-0.229 0.001 0.007 4.014 0.001 0.057 0.000 -0.004 -2.212 -0.000 0.004 -0.001 -0.000 -0.000 -0.264 -0.000
-0.002 -0.222 -0.011 0.001 3.147 0.001 0.046 0.008 -0.000 -2.116 -0.005 0.000 -0.050 0.001 0.001 0.003
-2.112 0.001 -0.003 0.057 0.001 2.710 -0.001 0.001 0.072 -0.001 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.230 0.006 0.000 0.046 -0.001 2.246 -0.000 -0.001 0.073 0.006 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.006 -2.749 -0.004 0.008 0.001 -0.000 2.945 0.002 -0.006 -0.749 0.099 0.000 0.378 0.000 0.000
0.049 0.000 -0.004 -2.212 -0.000 0.072 -0.001 0.002 2.239 -0.001 -0.003 0.000 -0.000 -0.000 0.251 0.000
0.001 0.054 0.008 -0.000 -2.116 -0.001 0.073 -0.006 -0.001 2.716 0.004 -0.000 0.049 -0.000 -0.001 -0.003
0.001 -0.009 0.861 0.004 -0.005 -0.001 0.006 -0.749 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
0.000 0.002 -0.143 -0.001 0.000 0.000 -0.001 0.099 0.000 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 -0.000 -0.000 -0.050 -0.000 0.250 0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.324 -0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.001 0.050 0.000 0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 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) -37.70782
E6 (eV) : -19.9381
E8 (eV) : -17.7697
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389226.96362388531.40924************ -418.16617 -171.02063 7.52846
Hartree399497.13080398986.01271************ -286.03688 -154.14791 33.99289
E(xc) -2989.95658 -2990.50497 -3008.53473 -0.56831 -0.20222 -0.15375
Local ************************806811.22052 686.70110 323.62797 -47.41160
n-local 308.70068 303.21517 241.50791 0.63759 2.05221 1.50465
augment 3335.53379 3337.86234 3449.65686 0.60229 -0.91123 -0.36539
Kinetic 9854.67926 9871.68973 10145.64083 17.97916 -0.25547 5.24639
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68141 -39.61194 -26.72687 0.02356 0.01443 -0.01646
-------------------------------------------------------------------------------------
Total -69.38435 -66.67102 -5.24505 1.17235 -0.84286 0.32518
in kB -35.94505 -34.53939 -2.71723 0.60734 -0.43665 0.16846
external pressure = -24.40 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
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.563E+00 0.283E+00 0.287E+04 0.553E+00 -.249E+00 -.287E+04 0.136E-01 -.378E-01 -.102E+01 -.114E-02 -.780E-04 0.603E-01
0.416E+00 -.738E+00 0.287E+04 -.404E+00 0.733E+00 -.287E+04 -.102E-01 0.224E-02 -.991E+00 0.685E-03 0.642E-03 0.606E-01
0.102E+00 -.561E+00 0.287E+04 -.780E-01 0.576E+00 -.287E+04 -.268E-01 -.164E-01 -.103E+01 0.203E-02 0.132E-05 0.595E-01
0.109E+01 -.180E+01 0.287E+04 -.109E+01 0.179E+01 -.287E+04 -.763E-02 -.204E-02 -.103E+01 0.168E-02 0.146E-02 0.605E-01
0.808E+00 0.163E+01 0.287E+04 -.817E+00 -.161E+01 -.287E+04 0.139E-01 -.272E-01 -.104E+01 -.439E-03 -.483E-03 0.609E-01
0.531E+00 0.112E+01 0.287E+04 -.521E+00 -.110E+01 -.287E+04 -.895E-02 -.170E-01 -.108E+01 0.998E-03 0.516E-03 0.609E-01
-.705E+00 0.227E+01 0.287E+04 0.710E+00 -.223E+01 -.287E+04 -.574E-02 -.364E-01 -.105E+01 0.335E-03 0.927E-03 0.599E-01
0.146E+01 0.503E+00 0.287E+04 -.145E+01 -.500E+00 -.287E+04 -.695E-02 0.126E-02 -.104E+01 0.810E-03 -.121E-03 0.612E-01
-.258E+00 -.201E+01 0.287E+04 0.256E+00 0.201E+01 -.287E+04 0.689E-02 -.479E-02 -.102E+01 -.213E-03 0.204E-02 0.606E-01
-.462E-01 -.104E+01 0.288E+04 0.211E-01 0.107E+01 -.287E+04 0.318E-01 -.222E-01 -.102E+01 -.236E-02 -.899E-03 0.597E-01
-.140E+01 -.909E+00 0.287E+04 0.138E+01 0.901E+00 -.287E+04 0.236E-01 0.596E-02 -.992E+00 -.216E-02 0.128E-02 0.609E-01
0.373E+00 -.154E+01 0.288E+04 -.376E+00 0.156E+01 -.288E+04 0.445E-02 -.233E-01 -.102E+01 0.147E-02 -.316E-03 0.585E-01
-.144E+01 0.103E+01 0.287E+04 0.144E+01 -.104E+01 -.287E+04 0.361E-02 0.105E-01 -.106E+01 -.127E-02 0.313E-03 0.603E-01
-.806E+00 0.141E+01 0.288E+04 0.812E+00 -.139E+01 -.287E+04 -.874E-02 -.185E-01 -.104E+01 0.955E-03 -.148E-02 0.596E-01
-.572E+00 0.847E+00 0.287E+04 0.571E+00 -.857E+00 -.287E+04 0.212E-02 0.781E-02 -.989E+00 -.540E-03 -.999E-03 0.617E-01
0.813E+00 0.811E+00 0.288E+04 -.815E+00 -.789E+00 -.288E+04 0.529E-02 -.168E-01 -.103E+01 -.858E-03 -.280E-02 0.607E-01
0.435E+00 -.201E+01 0.106E+04 -.438E+00 0.202E+01 -.106E+04 0.883E-02 -.170E-01 -.373E+00 -.244E-02 0.384E-03 0.193E+00
-.188E+01 0.505E+00 0.107E+04 0.189E+01 -.478E+00 -.107E+04 -.361E-02 -.292E-01 -.429E+00 0.107E-02 0.148E-03 0.192E+00
-.253E+01 -.257E+01 0.107E+04 0.253E+01 0.261E+01 -.107E+04 -.526E-02 -.371E-01 -.372E+00 0.156E-02 0.113E-02 0.191E+00
0.386E+01 0.798E+00 0.107E+04 -.385E+01 -.758E+00 -.107E+04 -.359E-02 -.372E-01 -.326E+00 -.138E-02 -.332E-02 0.193E+00
-.274E+00 0.139E+01 0.106E+04 0.275E+00 -.140E+01 -.106E+04 0.121E-02 0.128E-01 -.384E+00 -.110E-02 0.109E-02 0.193E+00
0.300E+01 0.403E+01 0.106E+04 -.295E+01 -.403E+01 -.106E+04 -.537E-01 0.711E-03 -.408E+00 -.992E-03 -.156E-02 0.193E+00
0.577E+00 -.153E+01 0.107E+04 -.553E+00 0.155E+01 -.107E+04 -.303E-01 -.192E-01 -.352E+00 0.170E-02 0.231E-02 0.192E+00
0.136E+01 0.230E+01 0.106E+04 -.129E+01 -.229E+01 -.106E+04 -.713E-01 -.143E-02 -.440E+00 0.227E-02 0.230E-03 0.194E+00
-.346E+01 0.470E+00 0.108E+04 0.343E+01 -.427E+00 -.108E+04 0.186E-01 -.432E-01 -.392E+00 0.153E-02 -.108E-03 0.190E+00
-.637E+00 -.552E+01 0.107E+04 0.637E+00 0.552E+01 -.107E+04 0.182E-02 -.544E-02 -.339E+00 0.219E-02 0.158E-02 0.191E+00
0.142E+01 0.734E+00 0.108E+04 -.142E+01 -.736E+00 -.108E+04 0.239E-02 0.922E-02 -.327E+00 -.120E-02 -.332E-02 0.192E+00
0.257E+01 -.511E+01 0.107E+04 -.257E+01 0.511E+01 -.107E+04 0.970E-02 0.757E-02 -.354E+00 -.131E-02 0.447E-03 0.193E+00
-.285E+01 0.359E+01 0.106E+04 0.284E+01 -.359E+01 -.106E+04 0.967E-02 0.891E-02 -.396E+00 0.808E-03 -.342E-03 0.192E+00
-.248E+00 0.527E+00 0.106E+04 0.228E+00 -.548E+00 -.106E+04 0.260E-01 0.198E-01 -.422E+00 -.182E-02 0.122E-02 0.193E+00
-.103E+01 0.528E+01 0.107E+04 0.984E+00 -.528E+01 -.107E+04 0.478E-01 0.708E-02 -.417E+00 -.209E-02 -.205E-02 0.192E+00
0.395E-01 -.278E+01 0.105E+04 -.376E-01 0.269E+01 -.105E+04 -.141E-02 0.930E-01 -.505E+00 0.122E-02 0.224E-02 0.193E+00
0.900E+01 0.173E+02 -.746E+03 -.896E+01 -.174E+02 0.745E+03 -.361E-01 0.312E-02 0.283E+00 -.298E-02 -.277E-02 0.191E+00
0.148E+02 -.540E+01 -.733E+03 -.149E+02 0.539E+01 0.733E+03 0.172E-01 0.111E-01 0.382E+00 -.260E-02 -.262E-02 0.193E+00
0.994E+01 0.956E+01 -.766E+03 -.997E+01 -.955E+01 0.766E+03 0.275E-01 -.559E-02 0.378E+00 0.252E-04 -.151E-02 0.190E+00
0.265E+01 -.369E+01 -.765E+03 -.268E+01 0.365E+01 0.764E+03 0.309E-01 0.342E-01 0.416E+00 0.379E-04 -.128E-02 0.191E+00
0.247E+01 0.139E+02 -.779E+03 -.245E+01 -.139E+02 0.778E+03 -.136E-01 0.139E-01 0.375E+00 -.171E-02 -.114E-02 0.190E+00
-.387E+01 -.557E+01 -.781E+03 0.386E+01 0.556E+01 0.781E+03 0.110E-01 0.854E-02 0.400E+00 0.678E-05 0.162E-02 0.191E+00
0.273E+01 0.635E+01 -.782E+03 -.273E+01 -.637E+01 0.781E+03 0.201E-02 0.189E-01 0.390E+00 -.150E-03 0.114E-02 0.189E+00
0.703E+01 -.619E+01 -.773E+03 -.701E+01 0.625E+01 0.773E+03 -.170E-01 -.670E-01 0.404E+00 -.204E-02 0.114E-02 0.192E+00
-.157E+02 -.752E+01 -.747E+03 0.157E+02 0.751E+01 0.746E+03 -.199E-01 0.191E-01 0.413E+00 0.232E-02 0.476E-03 0.191E+00
-.845E+01 0.141E+02 -.742E+03 0.853E+01 -.141E+02 0.741E+03 -.972E-01 0.194E-01 0.444E+00 0.531E-03 -.157E-02 0.192E+00
-.245E+01 -.847E+01 -.719E+03 0.244E+01 0.848E+01 0.719E+03 0.118E-01 -.180E-01 0.321E+00 0.242E-03 -.757E-03 0.192E+00
-.949E+01 0.540E+01 -.771E+03 0.948E+01 -.547E+01 0.770E+03 -.681E-02 0.909E-01 0.421E+00 0.249E-02 -.700E-03 0.191E+00
-.668E+01 -.154E+02 -.756E+03 0.667E+01 0.154E+02 0.755E+03 0.618E-02 -.904E-01 0.450E+00 0.250E-02 0.264E-02 0.191E+00
-.174E+01 -.149E+01 -.786E+03 0.172E+01 0.149E+01 0.786E+03 0.170E-01 -.422E-02 0.375E+00 0.137E-02 0.262E-02 0.190E+00
0.372E+01 -.191E+02 -.772E+03 -.373E+01 0.190E+02 0.772E+03 0.386E-02 0.807E-01 0.227E+00 -.477E-03 0.245E-02 0.191E+00
-.333E+01 0.613E+01 -.783E+03 0.335E+01 -.613E+01 0.782E+03 -.185E-01 -.333E-02 0.379E+00 0.491E-03 0.328E-03 0.191E+00
0.115E+02 0.595E+02 -.242E+04 -.115E+02 -.600E+02 0.242E+04 -.507E-01 0.522E+00 0.148E+01 0.133E-03 -.153E-02 0.630E-01
0.261E+02 0.595E+02 -.260E+04 -.261E+02 -.597E+02 0.260E+04 -.330E-02 0.175E+00 0.965E+00 -.194E-03 -.120E-02 0.585E-01
0.685E+02 0.565E+02 -.250E+04 -.690E+02 -.573E+02 0.250E+04 0.519E+00 0.844E+00 0.224E+01 -.120E-02 -.119E-02 0.610E-01
-.105E+02 0.667E+02 -.258E+04 0.105E+02 -.668E+02 0.258E+04 -.248E-01 0.542E-01 0.871E+00 0.218E-03 -.908E-03 0.594E-01
0.229E+02 -.827E+02 -.246E+04 -.226E+02 0.835E+02 0.245E+04 -.330E+00 -.840E+00 0.228E+01 -.109E-02 0.259E-04 0.623E-01
0.117E+02 -.241E+02 -.262E+04 -.118E+02 0.242E+02 0.262E+04 0.624E-01 -.795E-01 0.879E+00 -.105E-02 0.139E-02 0.597E-01
0.522E+02 -.277E+02 -.257E+04 -.526E+02 0.280E+02 0.257E+04 0.382E+00 -.238E+00 0.120E+01 -.895E-03 0.343E-03 0.624E-01
0.880E+01 0.743E+01 -.264E+04 -.882E+01 -.739E+01 0.264E+04 0.186E-01 -.228E-01 0.962E+00 -.452E-03 0.468E-03 0.589E-01
0.116E+02 0.176E+02 -.264E+04 -.116E+02 -.177E+02 0.264E+04 0.482E-01 0.117E+00 0.958E+00 -.106E-03 0.486E-03 0.573E-01
-.125E+01 0.119E+02 -.261E+04 0.114E+01 -.120E+02 0.261E+04 0.989E-01 0.203E-01 0.981E+00 0.305E-04 -.983E-03 0.586E-01
-.277E+02 0.191E+02 -.263E+04 0.277E+02 -.191E+02 0.263E+04 0.130E-01 0.386E-01 0.933E+00 0.829E-04 0.268E-03 0.583E-01
-.783E+02 0.221E+02 -.252E+04 0.785E+02 -.223E+02 0.252E+04 -.162E+00 0.137E+00 0.674E+00 0.955E-03 -.736E-03 0.604E-01
-.132E+02 -.228E+02 -.263E+04 0.133E+02 0.229E+02 0.263E+04 -.389E-01 -.571E-01 0.950E+00 0.144E-02 0.785E-03 0.589E-01
-.460E+02 -.838E+02 -.247E+04 0.463E+02 0.839E+02 0.247E+04 -.354E+00 -.254E-01 0.371E+00 0.180E-02 0.896E-04 0.638E-01
-.682E+01 -.520E+02 -.262E+04 0.688E+01 0.521E+02 0.262E+04 -.599E-01 -.157E+00 0.952E+00 0.689E-04 0.200E-02 0.596E-01
-.357E+02 -.289E+02 -.261E+04 0.357E+02 0.290E+02 0.261E+04 -.515E-01 -.465E-01 0.942E+00 0.219E-03 0.645E-03 0.595E-01
-.132E+02 0.235E+02 -.226E+03 0.123E+02 -.227E+02 0.222E+03 0.115E+01 -.147E+01 0.491E+01 -.522E-04 0.110E-03 -.516E-02
-.523E+02 -.366E+02 -.250E+03 0.568E+02 0.392E+02 0.245E+03 -.356E+01 -.202E+01 0.556E+01 0.958E-04 0.158E-03 -.446E-02
-.317E+02 0.327E+02 -.315E+03 0.387E+02 -.360E+02 0.318E+03 -.681E+01 0.344E+01 -.287E+01 -.544E-03 0.260E-03 -.521E-02
0.205E+02 -.925E+02 -.332E+03 -.208E+02 0.100E+03 0.335E+03 0.149E+00 -.783E+01 -.280E+01 -.474E-04 -.502E-03 -.530E-02
-.417E+02 -.135E+03 -.169E+04 0.170E+02 0.132E+03 0.171E+04 0.237E+02 0.336E+01 -.112E+02 -.822E-04 -.308E-03 -.287E-01
0.172E+03 -.242E+01 -.181E+04 -.203E+03 -.195E+02 0.179E+04 0.312E+02 0.219E+02 0.220E+02 -.608E-05 0.559E-03 -.304E-01
-.198E+03 0.243E+03 -.166E+04 0.222E+03 -.272E+03 0.167E+04 -.255E+02 0.292E+02 -.938E+01 -.138E-02 0.169E-02 -.307E-01
0.253E+03 0.426E+01 -.166E+04 -.299E+03 -.127E+01 0.166E+04 0.480E+02 -.413E+01 -.268E+01 0.168E-02 0.232E-03 -.326E-01
-.169E+03 -.719E+02 -.174E+04 0.171E+03 0.807E+02 0.175E+04 -.237E+01 -.805E+01 -.153E+02 -.105E-02 0.241E-03 -.318E-01
-----------------------------------------------------------------------------------------------
-.660E+02 -.348E+02 0.283E+01 0.284E-12 0.185E-12 0.107E-10 0.660E+02 0.348E+02 -.107E+02 -.138E-02 0.257E-02 0.789E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00164 6.36619 0.02010 0.001578 -0.003662 -0.003678
9.61851 8.76677 0.01579 0.002608 -0.002352 0.004964
8.23234 6.36703 0.02019 -0.000727 -0.000823 -0.015877
6.84434 8.76717 0.02680 0.000518 -0.002337 -0.006379
12.38661 3.96467 0.02117 0.004815 -0.001566 -0.001570
11.00365 1.56244 0.03062 0.002450 -0.000778 0.000390
9.61779 3.96463 0.02311 -0.000683 -0.001688 -0.011695
2.68865 1.56527 0.02084 -0.000881 0.003730 -0.003818
15.15972 8.76653 0.03135 0.004217 -0.002291 0.000037
13.77165 6.36765 0.01679 0.004207 -0.002676 -0.002975
12.38694 8.76607 0.02275 0.003237 -0.000581 0.005546
5.45867 6.36669 0.01672 0.003394 -0.003603 -0.007453
8.23071 1.56241 0.02674 0.001754 0.001833 -0.002634
6.84663 3.96362 0.02070 -0.001477 0.001142 -0.004853
5.45978 1.56322 0.02573 0.001261 -0.002460 -0.006832
4.07310 3.96397 0.01678 0.002456 0.001746 -0.011338
12.38744 7.16129 2.31770 0.002835 -0.002207 -0.006765
11.00337 4.75774 2.31802 -0.000235 -0.001772 -0.014056
9.61826 7.16449 2.31451 -0.003109 -0.002563 -0.006082
13.77347 4.76031 2.30765 0.004329 -0.000729 -0.000600
11.00325 9.56072 2.32345 0.000893 0.002537 -0.001933
4.07716 2.36122 2.31952 -0.006908 -0.002005 -0.019622
8.23493 9.56585 2.31463 -0.004319 0.001319 -0.007747
12.39303 2.35727 2.32193 -0.001133 0.005963 0.004284
8.23232 4.76020 2.31226 -0.004138 -0.000078 -0.003812
6.84343 7.16146 2.31382 0.004771 -0.002305 -0.000080
5.45870 4.75877 2.30722 0.000577 0.003802 -0.011793
15.15997 7.15912 2.31707 0.002547 0.000543 -0.003998
9.61917 2.35523 2.32158 -0.001888 0.005567 -0.001500
13.77294 9.56060 2.32665 0.004065 -0.000492 -0.003741
6.84551 2.35881 2.32196 0.001621 0.001892 -0.008628
16.54702 9.55491 2.33488 0.001703 -0.000241 -0.003447
5.46108 3.15263 4.57350 0.002724 0.001815 -0.014909
4.06887 5.55257 4.55358 0.004053 0.006283 0.006757
2.68368 3.15219 4.57343 -0.001945 0.003313 0.002200
12.38378 5.55062 4.56886 0.001289 0.001184 -0.009445
6.84595 0.75600 4.58683 0.003943 0.005535 -0.004920
11.00188 7.95675 4.58106 0.002654 0.001288 -0.010923
4.07288 0.75856 4.58197 -0.001472 -0.006306 -0.008092
13.77371 7.96174 4.57693 -0.000602 -0.002686 -0.001985
9.62166 5.55330 4.56635 -0.017366 0.004447 0.016293
8.24096 3.15083 4.57069 -0.014223 0.008287 0.005391
6.84578 5.55589 4.55639 -0.001056 -0.004603 0.019397
11.00533 3.14559 4.57928 -0.011474 0.016250 0.003591
8.23067 7.97077 4.56302 0.004322 -0.033046 0.024301
1.30019 0.75467 4.58668 -0.001678 -0.001069 -0.013350
5.45913 7.95068 4.59119 0.000829 -0.008673 0.002303
9.61871 0.75192 4.59082 -0.004201 0.004967 -0.004245
6.84874 3.93732 6.84339 -0.007269 0.003058 0.008666
5.45503 1.54320 6.88540 0.014772 0.015041 -0.021706
4.05103 3.93930 6.84130 0.027940 -0.010320 -0.022427
8.23088 1.54729 6.88942 -0.001147 0.004727 -0.023965
5.45454 6.34750 6.85087 -0.005311 -0.012441 -0.003360
15.15360 8.75370 6.89244 0.000271 0.001464 -0.014587
13.75384 6.35880 6.84169 -0.004175 -0.000513 -0.007408
12.38435 8.75456 6.88669 -0.001606 0.011148 -0.016554
2.67937 1.54484 6.88547 0.004151 -0.000012 -0.021244
12.37833 3.94928 6.87775 -0.011371 0.002847 -0.018391
10.99880 1.54816 6.89313 -0.010879 0.012133 -0.024708
9.62285 3.94713 6.87611 -0.007675 0.003757 -0.043277
9.61649 8.75737 6.88074 -0.010457 -0.017644 -0.025572
8.24382 6.36803 6.83172 -0.014440 0.005446 -0.023196
6.84656 8.75715 6.88545 0.001438 -0.018633 -0.028036
11.00234 6.35466 6.87849 -0.019469 -0.012597 -0.023986
8.35037 3.63887 9.65171 0.273194 -0.716713 1.484821
8.20134 5.40605 8.76663 0.899545 0.533533 0.263948
5.54203 4.86976 9.57724 0.183389 0.094635 0.047513
4.71883 6.17759 9.55944 -0.090795 0.108399 0.109505
7.66593 5.10411 9.55251 -1.036678 0.052872 0.467567
4.71514 5.26416 9.22320 -0.117934 0.050904 -0.041033
8.62501 3.29894 10.64364 -1.314717 0.306068 -0.134573
6.30915 4.55490 11.45876 1.332712 -1.139483 0.563266
7.78566 4.48865 11.42492 -0.079620 0.732476 -2.305943
-----------------------------------------------------------------------------------
total drift: -0.000311 -0.000065 0.002223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.4700310718 eV
energy without entropy= -453.4684025997 energy(sigma->0) = -453.46948825
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.204 7.791
11 0.375 0.214 7.202 7.792
12 0.375 0.213 7.204 7.791
13 0.375 0.214 7.203 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.835
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.366 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.836
37 0.365 0.272 7.197 7.834
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.835
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.836
43 0.366 0.274 7.197 7.838
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.839
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.214 7.800
50 0.375 0.213 7.204 7.792
51 0.366 0.212 7.210 7.788
52 0.375 0.215 7.202 7.792
53 0.363 0.215 7.206 7.784
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.791
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.376 0.216 7.208 7.800
61 0.376 0.215 7.201 7.792
62 0.381 0.225 7.214 7.820
63 0.374 0.213 7.204 7.792
64 0.375 0.215 7.202 7.793
65 1.023 0.624 0.317 1.964
66 1.154 0.693 0.335 2.182
67 1.154 0.652 0.351 2.158
68 1.180 0.632 0.354 2.166
69 0.152 0.627 0.000 0.779
70 0.147 0.639 0.000 0.787
71 0.153 0.624 0.000 0.776
72 0.155 0.620 0.000 0.775
73 0.535 0.660 0.078 1.273
--------------------------------------------------
tot 29.34 21.37 462.28 512.99
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 -0.01 -0.01
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): 5339.431
User time (sec): 4274.228
System time (sec): 1065.202
Elapsed time (sec): 5350.704
Maximum memory used (kb): 214808.
Average memory used (kb): N/A
Minor page faults: 173477
Major page faults: 0
Voluntary context switches: 3580