iterations/neb2_max2_image04_iter8_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 2024.10.01 22:00:39
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 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 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 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 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 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 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 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 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 2.79 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 2.77 27 2.79 25 2.79
31 2.80
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 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 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 38 2.77 19 2.77 30 2.77 21 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 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 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 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 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 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 26 2.77 40 2.77 27 2.77 20 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 2.75 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 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 29 2.77 21 2.77 48 2.77 31 2.77 17 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 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 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 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 38 2.77
55 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 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 40 2.77 45 2.77 41 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 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 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 25 2.76 36 2.76 19 2.77 42 2.77 62 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.75 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 2.81 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 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 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 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
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 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 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- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
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 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 58 2.76 66 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.78 44 2.80
42 2.81 41 2.82
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 2.21 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.564 0.377 0.335- 71 0.99 73 1.91 66 2.00
66 0.467 0.563 0.303- 69 1.06 65 2.00 62 2.21 60 2.76
67 0.245 0.510 0.331- 70 0.98 68 1.55
68 0.101 0.645 0.330- 70 0.97 67 1.55
69 0.419 0.535 0.330- 66 1.06
70 0.151 0.552 0.317- 68 0.97 67 0.98
71 0.596 0.342 0.366- 65 0.99
72 0.349 0.457 0.398-
73 0.465 0.480 0.388- 65 1.91
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660858800 0.662966960 0.000640730
0.411062130 0.913030080 0.000559000
0.410988990 0.663080120 0.000599040
0.160835400 0.913053340 0.000882220
0.910851240 0.412890690 0.000686600
0.911142550 0.162720240 0.001047300
0.661059530 0.412873170 0.000713840
0.160997890 0.163020910 0.000677170
0.910930870 0.912999880 0.001077890
0.910658330 0.663142450 0.000559330
0.660832810 0.912966910 0.000810660
0.160892930 0.663048520 0.000521790
0.661042800 0.162750440 0.000893120
0.411143990 0.412821160 0.000648680
0.411082410 0.162772330 0.000817600
0.160975690 0.412864150 0.000479810
0.744447750 0.745791380 0.079722730
0.744690240 0.495491650 0.079702420
0.494455940 0.746127740 0.079584770
0.994525490 0.495760070 0.079395540
0.494561850 0.995784570 0.079937310
0.244691530 0.245904560 0.079711610
0.244546820 0.996232630 0.079629040
0.994976790 0.245550380 0.079886480
0.494510730 0.495801260 0.079531900
0.244373820 0.745787510 0.079632060
0.244478610 0.495693210 0.079342420
0.994641400 0.745592700 0.079742750
0.744884980 0.245387400 0.079892760
0.744483240 0.995711540 0.080056210
0.494590820 0.245669820 0.079817190
0.994951420 0.995091970 0.080341580
0.328351230 0.328231960 0.157210870
0.077829710 0.578326460 0.156747300
0.077809130 0.328288000 0.157328120
0.827900980 0.578110070 0.157162490
0.578149360 0.078757350 0.157791410
0.578031030 0.828665680 0.157573880
0.327858020 0.078904480 0.157615440
0.827731700 0.829163120 0.157507300
0.578545230 0.578314440 0.157089970
0.578998290 0.328218980 0.157261660
0.328007250 0.578527980 0.156829420
0.828541710 0.327824660 0.157569300
0.327408210 0.829968570 0.156985760
0.077912380 0.078531650 0.157773440
0.078452090 0.827831940 0.158046130
0.828335640 0.078342170 0.157944340
0.412649130 0.409855460 0.235371500
0.411756440 0.160736410 0.236844550
0.160656090 0.409855350 0.235286280
0.661763170 0.161210590 0.237050720
0.161399910 0.660760460 0.235947840
0.910896430 0.911684980 0.237145300
0.909293290 0.662150500 0.235445680
0.661001010 0.911858230 0.236921170
0.161275190 0.160785760 0.236832010
0.910750760 0.411286800 0.236594020
0.911304800 0.161322380 0.237072660
0.662008230 0.411182650 0.236728310
0.411339350 0.911895760 0.236683570
0.412026870 0.663051550 0.235027820
0.161564020 0.911807920 0.236859360
0.661342640 0.661643580 0.236605790
0.563926910 0.377037590 0.334518560
0.467169680 0.563303800 0.303388440
0.245006120 0.509710580 0.330587950
0.100818770 0.645165440 0.330294440
0.419232170 0.534803290 0.329504500
0.150942500 0.551618710 0.317347410
0.595754550 0.342285840 0.366259330
0.348647180 0.457417140 0.397516120
0.464609150 0.479501390 0.387969690
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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 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)
0.66085880 0.66296696 0.00064073
0.41106213 0.91303008 0.00055900
0.41098899 0.66308012 0.00059904
0.16083540 0.91305334 0.00088222
0.91085124 0.41289069 0.00068660
0.91114255 0.16272024 0.00104730
0.66105953 0.41287317 0.00071384
0.16099789 0.16302091 0.00067717
0.91093087 0.91299988 0.00107789
0.91065833 0.66314245 0.00055933
0.66083281 0.91296691 0.00081066
0.16089293 0.66304852 0.00052179
0.66104280 0.16275044 0.00089312
0.41114399 0.41282116 0.00064868
0.41108241 0.16277233 0.00081760
0.16097569 0.41286415 0.00047981
0.74444775 0.74579138 0.07972273
0.74469024 0.49549165 0.07970242
0.49445594 0.74612774 0.07958477
0.99452549 0.49576007 0.07939554
0.49456185 0.99578457 0.07993731
0.24469153 0.24590456 0.07971161
0.24454682 0.99623263 0.07962904
0.99497679 0.24555038 0.07988648
0.49451073 0.49580126 0.07953190
0.24437382 0.74578751 0.07963206
0.24447861 0.49569321 0.07934242
0.99464140 0.74559270 0.07974275
0.74488498 0.24538740 0.07989276
0.74448324 0.99571154 0.08005621
0.49459082 0.24566982 0.07981719
0.99495142 0.99509197 0.08034158
0.32835123 0.32823196 0.15721087
0.07782971 0.57832646 0.15674730
0.07780913 0.32828800 0.15732812
0.82790098 0.57811007 0.15716249
0.57814936 0.07875735 0.15779141
0.57803103 0.82866568 0.15757388
0.32785802 0.07890448 0.15761544
0.82773170 0.82916312 0.15750730
0.57854523 0.57831444 0.15708997
0.57899829 0.32821898 0.15726166
0.32800725 0.57852798 0.15682942
0.82854171 0.32782466 0.15756930
0.32740821 0.82996857 0.15698576
0.07791238 0.07853165 0.15777344
0.07845209 0.82783194 0.15804613
0.82833564 0.07834217 0.15794434
0.41264913 0.40985546 0.23537150
0.41175644 0.16073641 0.23684455
0.16065609 0.40985535 0.23528628
0.66176317 0.16121059 0.23705072
0.16139991 0.66076046 0.23594784
0.91089643 0.91168498 0.23714530
0.90929329 0.66215050 0.23544568
0.66100101 0.91185823 0.23692117
0.16127519 0.16078576 0.23683201
0.91075076 0.41128680 0.23659402
0.91130480 0.16132238 0.23707266
0.66200823 0.41118265 0.23672831
0.41133935 0.91189576 0.23668357
0.41202687 0.66305155 0.23502782
0.16156402 0.91180792 0.23685936
0.66134264 0.66164358 0.23660579
0.56392691 0.37703759 0.33451856
0.46716968 0.56330380 0.30338844
0.24500612 0.50971058 0.33058795
0.10081877 0.64516544 0.33029444
0.41923217 0.53480329 0.32950450
0.15094250 0.55161871 0.31734741
0.59575455 0.34228584 0.36625933
0.34864718 0.45741714 0.39751612
0.46460915 0.47950139 0.38796969
position of ions in cartesian coordinates (Angst):
11.00199826 6.36550133 0.01861475
9.61874001 8.76649146 0.01624030
8.23234424 6.36658784 0.01740356
6.84463050 8.76671479 0.02563062
12.38735410 3.96438495 0.01994739
11.00377668 1.56236429 0.03042659
9.61784155 3.96421673 0.02073877
2.68866544 1.56525119 0.01967342
15.16056677 8.76620149 0.03131530
13.77247321 6.36718631 0.01624989
12.38757210 8.76588493 0.02355163
5.45937934 6.36628443 0.01515926
8.23111345 1.56265426 0.02594729
6.84676491 3.96371735 0.01884572
5.45994923 1.56286444 0.02375325
4.07341258 3.96413012 0.01393964
12.38787345 7.16074301 2.31613762
11.00303811 4.75748106 2.31554756
9.61810413 7.16397258 2.31212955
13.77442424 4.76005831 2.30663196
11.00323826 9.56106170 2.32237168
4.07602965 2.36106156 2.31581455
8.23383070 9.56536376 2.31341570
12.39240308 2.35766089 2.32089495
8.23103949 4.76045380 2.31059355
6.84358290 7.16070585 2.31350343
5.45835969 4.75941635 2.30508869
15.16064378 7.15883537 2.31671925
9.61875700 2.35609603 2.32107740
13.77368660 9.56036050 2.32582602
6.84533654 2.35880769 2.31888191
16.54716743 9.55441167 2.33411670
5.45993403 3.15153108 4.56735500
4.06881340 5.55282250 4.55388718
2.68250976 3.15206915 4.57076140
12.38357817 5.55074482 4.56594945
6.84647085 0.75619155 4.58422109
11.00223756 7.95646361 4.57790132
4.07233168 0.75760423 4.57910874
13.77340118 7.96123980 4.57596701
9.62012910 5.55270709 4.56384257
8.23876069 3.15140645 4.56883058
6.84362360 5.55475740 4.55627296
11.00323746 3.14762037 4.57776826
8.23083021 7.96897335 4.56081502
1.29914288 0.75402449 4.58369902
5.45883458 7.94845842 4.59162132
9.61795931 0.75220519 4.58866408
6.84701204 3.93524208 6.83810985
5.45613611 1.54331648 6.88090550
4.05319008 3.93524102 6.83563400
8.23056404 1.54786933 6.88689524
5.45231643 6.34431554 6.85485391
15.15289585 8.75357643 6.88964302
13.75184033 6.35766206 6.84026496
12.38329101 8.75523990 6.88313150
2.67934939 1.54379031 6.88054119
12.37734901 3.94898514 6.87362700
10.99782656 1.54894269 6.88753265
9.61898838 3.94798514 6.87752845
9.61552547 8.75560024 6.87622865
8.24369274 6.36631353 6.82812511
6.84580471 8.75475684 6.88133577
11.00002646 6.35279485 6.87396895
8.34228930 3.62014011 9.71857111
8.30210892 5.40858188 8.81416603
5.54191271 4.89400464 9.60437740
4.69420926 6.19457939 9.59585023
7.61263947 5.13493320 9.57290057
4.73135445 5.29638707 9.21970778
8.50251457 3.28646992 10.64071704
6.40108464 4.39190727 11.54880219
7.80916619 4.60395000 11.27145537
--------------------------------------------------------------------------------------------------------
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 4614 (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) : 0.4227601E+04 (-0.2538611E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.401890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847598
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -404304.82948005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92261355
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00242678
eigenvalues EBANDS = 2475.28878526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.60135615 eV
energy without entropy = 4227.60378293 energy(sigma->0) = 4227.60216507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4330484E+04 (-0.3928397E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.401890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847598
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -404304.82948005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92261355
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00235532
eigenvalues EBANDS = -1855.19958827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.88223527 eV
energy without entropy = -102.88459060 energy(sigma->0) = -102.88302038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3230951E+03 (-0.3025462E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.401890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847598
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -404304.82948005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92261355
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00677803
eigenvalues EBANDS = -2178.29912556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.97734985 eV
energy without entropy = -425.98412789 energy(sigma->0) = -425.97960920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8572543E+01 (-0.8468300E+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 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.401890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847598
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -404304.82948005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92261355
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00995432
eigenvalues EBANDS = -2186.87484482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.54989283 eV
energy without entropy = -434.55984715 energy(sigma->0) = -434.55321093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2978203E+00 (-0.2969408E+00)
number of electron 674.0000009 magnetization 69.7827527
augmentation part 188.6897663 magnetization 54.6502274
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14373.401890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98909E+01 rms(broyden)= 0.98905E+01
rms(prec ) = 0.99597E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65847598
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -404304.82948005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92261355
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01026585
eigenvalues EBANDS = -2187.17297661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84771310 eV
energy without entropy = -434.85797894 energy(sigma->0) = -434.85113504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9682
total energy-change (2. order) : 0.5721016E+02 (-0.1146770E+02)
number of electron 674.0000010 magnetization 66.5724640
augmentation part 198.5270304 magnetization 47.9747840
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.138618 electrons x Angstroem
Tr[quadrupol] -14364.331735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000562 eV
added-field ion interaction 1.190345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67949E+01 rms(broyden)= 0.67947E+01
rms(prec ) = 0.70144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
1.0492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.84210135
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403577.94672778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.32765421
PAW double counting = 52018.76945623 -50309.96366930
entropy T*S EENTRO = 0.00141296
eigenvalues EBANDS = -2776.37924521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.63755305 eV
energy without entropy = -377.63896601 energy(sigma->0) = -377.63802404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) :-0.1516756E+03 (-0.1849307E+02)
number of electron 674.0000010 magnetization 63.7908528
augmentation part 193.3298489 magnetization 51.9993947
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.444393 electrons x Angstroem
Tr[quadrupol] -14384.971483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.174799 eV
added-field ion interaction -42.869927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95605E+01 rms(broyden)= 0.95602E+01
rms(prec ) = 0.11170E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
1.3738 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.60759144
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -404355.99540349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50399105
PAW double counting = 56957.49197352 -55293.33566488
entropy T*S EENTRO = -0.01819764
eigenvalues EBANDS = -2047.27893300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.31317851 eV
energy without entropy = -529.29498087 energy(sigma->0) = -529.30711263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) : 0.7065775E+02 (-0.8613055E+01)
number of electron 674.0000010 magnetization 62.3662118
augmentation part 199.2347427 magnetization 49.1009099
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.416552 electrons x Angstroem
Tr[quadrupol] -14379.237087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.170840 eV
added-field ion interaction 71.221860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70653E+01 rms(broyden)= 0.70647E+01
rms(prec ) = 0.89233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7826
1.6394 0.4755 0.2329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.70333820
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403853.12373050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85909506
PAW double counting = 59931.72060924 -58301.10464012
entropy T*S EENTRO = -0.00782535
eigenvalues EBANDS = -2564.41374015
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.65542913 eV
energy without entropy = -458.64760378 energy(sigma->0) = -458.65282068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.2043710E+02 (-0.4223948E+01)
number of electron 674.0000009 magnetization 60.2363197
augmentation part 200.6141522 magnetization 49.6067100
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.012288 electrons x Angstroem
Tr[quadrupol] -14367.682274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.118462 eV
added-field ion interaction -53.303293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63724E+01 rms(broyden)= 0.63719E+01
rms(prec ) = 0.88890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7887
2.0077 0.7158 0.3027 0.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.23056326
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403651.81153174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.34795393
PAW double counting = 60871.22597491 -59250.47887556
entropy T*S EENTRO = 0.00142066
eigenvalues EBANDS = -2611.44530142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.21833149 eV
energy without entropy = -438.21975215 energy(sigma->0) = -438.21880504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) : 0.4073090E+02 (-0.4430136E+01)
number of electron 674.0000010 magnetization 58.0084550
augmentation part 201.1094467 magnetization 40.3363874
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.072891 electrons x Angstroem
Tr[quadrupol] -14380.988644
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033675 eV
added-field ion interaction 34.821869 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44902E+01 rms(broyden)= 0.44898E+01
rms(prec ) = 0.54024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
2.2363 0.7902 0.3596 0.2611 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.44051233
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403891.55224920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.74198920
PAW double counting = 61737.55926462 -60123.75096348
entropy T*S EENTRO = 0.00645654
eigenvalues EBANDS = -2412.64390681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.48743232 eV
energy without entropy = -397.49388886 energy(sigma->0) = -397.48958450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9609
total energy-change (2. order) : 0.1974780E+02 (-0.7798399E+00)
number of electron 674.0000010 magnetization 57.0226455
augmentation part 200.8804159 magnetization 41.8309855
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.122221 electrons x Angstroem
Tr[quadrupol] -14380.560338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000437 eV
added-field ion interaction 1.778853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28544E+01 rms(broyden)= 0.28544E+01
rms(prec ) = 0.32523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
1.9548 0.8087 0.8087 0.2834 0.2834 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.43073428
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403959.45583385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.59566759
PAW double counting = 62329.02332715 -60718.63432907
entropy T*S EENTRO = 0.01150728
eigenvalues EBANDS = -2289.42217017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.73963231 eV
energy without entropy = -377.75113959 energy(sigma->0) = -377.74346807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) : 0.3007899E+01 (-0.5314871E+00)
number of electron 674.0000010 magnetization 55.9748653
augmentation part 201.0010988 magnetization 40.5781788
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.122852 electrons x Angstroem
Tr[quadrupol] -14378.327872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction 0.321874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22245E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.26318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
1.8587 0.8963 0.8963 0.3837 0.2653 0.2653 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.97375062
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403913.37099887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.04900361
PAW double counting = 61722.24669732 -60103.45713446
entropy T*S EENTRO = -0.00878804
eigenvalues EBANDS = -2340.87572784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.73173319 eV
energy without entropy = -374.72294514 energy(sigma->0) = -374.72880384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.4162183E+00 (-0.2511617E+00)
number of electron 674.0000010 magnetization 54.7026497
augmentation part 200.8398610 magnetization 38.6312618
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.046603 electrons x Angstroem
Tr[quadrupol] -14377.390992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -0.400193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13781E+01 rms(broyden)= 0.13780E+01
rms(prec ) = 0.14639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
1.9408 0.9263 0.9263 0.6096 0.2751 0.2751 0.1105 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25206231
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403900.12580531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03623696
PAW double counting = 61627.04711211 -60006.22603827
entropy T*S EENTRO = -0.00107350
eigenvalues EBANDS = -2353.00947364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.31551485 eV
energy without entropy = -374.31444136 energy(sigma->0) = -374.31515702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) :-0.2552847E+01 (-0.1156825E+00)
number of electron 674.0000010 magnetization 53.2601970
augmentation part 200.8332211 magnetization 37.1653187
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.265280 electrons x Angstroem
Tr[quadrupol] -14377.274966
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002059 eV
added-field ion interaction -3.069516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11876E+01 rms(broyden)= 0.11875E+01
rms(prec ) = 0.12928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
1.9789 0.9557 0.9557 0.5915 0.1106 0.3098 0.3098 0.2402 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58074406
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403904.31587677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.61460152
PAW double counting = 61760.78221270 -60140.93323186
entropy T*S EENTRO = -0.01648888
eigenvalues EBANDS = -2345.29178662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86836136 eV
energy without entropy = -376.85187248 energy(sigma->0) = -376.86286506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.4489037E+01 (-0.9892444E-01)
number of electron 674.0000010 magnetization 50.6841406
augmentation part 200.7639675 magnetization 34.4025895
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.294025 electrons x Angstroem
Tr[quadrupol] -14377.638941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002529 eV
added-field ion interaction -2.524856 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11402E+01 rms(broyden)= 0.11402E+01
rms(prec ) = 0.12914E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
2.0100 1.0812 1.0812 0.6369 0.6369 0.4204 0.2736 0.2736 0.1105 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.12493341
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403919.20544732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.69761620
PAW double counting = 61819.16394081 -60199.40765488
entropy T*S EENTRO = -0.00042341
eigenvalues EBANDS = -2332.44182720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.35739792 eV
energy without entropy = -381.35697450 energy(sigma->0) = -381.35725678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11616
total energy-change (2. order) :-0.6142993E+01 (-0.2640783E+00)
number of electron 674.0000010 magnetization 47.6859510
augmentation part 200.4675322 magnetization 32.1602268
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.116327 electrons x Angstroem
Tr[quadrupol] -14378.390838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000396 eV
added-field ion interaction -1.346001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10301E+01 rms(broyden)= 0.10300E+01
rms(prec ) = 0.10838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.0821 1.3896 1.3896 0.9547 0.5654 0.5654 0.1105 0.2784 0.2784 0.2312
0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30592167
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403953.65220900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.06714543
PAW double counting = 61802.72890283 -60181.89472905
entropy T*S EENTRO = 0.00071705
eigenvalues EBANDS = -2302.76760480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.50039138 eV
energy without entropy = -387.50110844 energy(sigma->0) = -387.50063040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.5198925E+01 (-0.1642146E+00)
number of electron 674.0000010 magnetization 46.0870619
augmentation part 200.2556090 magnetization 31.2603475
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.009677 electrons x Angstroem
Tr[quadrupol] -14378.898233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.111971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88928E+00 rms(broyden)= 0.88925E+00
rms(prec ) = 0.95096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.1054 1.4297 1.4297 1.0254 0.5168 0.5168 0.4716 0.1105 0.2755 0.2755
0.2407 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76428658
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403979.61115569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.92906233
PAW double counting = 61760.08684963 -60138.16195001
entropy T*S EENTRO = -0.00244245
eigenvalues EBANDS = -2281.41543099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.69931612 eV
energy without entropy = -392.69687367 energy(sigma->0) = -392.69850197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.1121005E+01 (-0.3790913E-01)
number of electron 674.0000010 magnetization 43.6183185
augmentation part 200.2049727 magnetization 29.0839248
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.032025 electrons x Angstroem
Tr[quadrupol] -14378.827232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -0.370552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75743E+00 rms(broyden)= 0.75742E+00
rms(prec ) = 0.79227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
1.9516 1.9516 1.0991 1.0991 0.6939 0.6939 0.5672 0.1105 0.2761 0.2761
0.2897 0.2272 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28173668
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403981.95076515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.44919574
PAW double counting = 61715.66974905 -60093.11834455
entropy T*S EENTRO = -0.00227706
eigenvalues EBANDS = -2279.86108045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.82032125 eV
energy without entropy = -393.81804419 energy(sigma->0) = -393.81956223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11223
total energy-change (2. order) :-0.2777575E+01 (-0.6929845E-01)
number of electron 674.0000010 magnetization 41.7399299
augmentation part 200.1786707 magnetization 27.9661215
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.076332 electrons x Angstroem
Tr[quadrupol] -14378.770599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000170 eV
added-field ion interaction -0.427736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66706E+00 rms(broyden)= 0.66705E+00
rms(prec ) = 0.71035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
2.1503 2.1503 0.9930 0.9930 0.7978 0.7978 0.5275 0.4027 0.1105 0.2785
0.2785 0.2510 0.2045 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22441232
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403980.40863092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.77159804
PAW double counting = 61610.96758798 -59987.10137098
entropy T*S EENTRO = -0.00393310
eigenvalues EBANDS = -2283.75902416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.59789633 eV
energy without entropy = -396.59396323 energy(sigma->0) = -396.59658530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.2131695E+01 (-0.4026891E-01)
number of electron 674.0000010 magnetization 40.9929710
augmentation part 200.1601006 magnetization 27.9237127
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.105275 electrons x Angstroem
Tr[quadrupol] -14378.749304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -3.730910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60071E+00 rms(broyden)= 0.60070E+00
rms(prec ) = 0.63116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
2.1519 2.1519 1.0014 1.0014 0.8430 0.8430 0.4651 0.4651 0.1105 0.2823
0.2823 0.2525 0.2525 0.2141 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.92108444
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403981.48638443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.23927957
PAW double counting = 61555.01087458 -59930.44288826
entropy T*S EENTRO = -0.01346513
eigenvalues EBANDS = -2280.66955674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.72959149 eV
energy without entropy = -398.71612636 energy(sigma->0) = -398.72510311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10456
total energy-change (2. order) :-0.7563406E+00 (-0.7697748E-02)
number of electron 674.0000010 magnetization 38.3516261
augmentation part 200.1548189 magnetization 25.6169201
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.113077 electrons x Angstroem
Tr[quadrupol] -14378.811277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -5.694324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57627E+00 rms(broyden)= 0.57627E+00
rms(prec ) = 0.59788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7583
2.2454 2.2454 1.1617 1.1617 1.0044 1.0044 0.5474 0.5474 0.5647 0.1105
0.2770 0.2770 0.3177 0.2476 0.2040 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.95762063
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403982.60502381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.60705080
PAW double counting = 61553.68602015 -59929.12118507
entropy T*S EENTRO = -0.01814226
eigenvalues EBANDS = -2277.70373706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.48593213 eV
energy without entropy = -399.46778987 energy(sigma->0) = -399.47988471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12183
total energy-change (2. order) :-0.2144637E+01 (-0.5034673E-01)
number of electron 674.0000010 magnetization 33.4404991
augmentation part 200.1339375 magnetization 21.8500440
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.113008 electrons x Angstroem
Tr[quadrupol] -14379.188236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -6.365197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55268E+00 rms(broyden)= 0.55268E+00
rms(prec ) = 0.56927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8171
3.3166 2.0290 1.4077 1.4077 0.9551 0.9551 0.6630 0.6004 0.6004 0.1105
0.3610 0.2775 0.2775 0.2674 0.2433 0.2033 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.28674750
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403987.66056518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91750122
PAW double counting = 61561.67791940 -59937.37907516
entropy T*S EENTRO = -0.02110411
eigenvalues EBANDS = -2272.16345751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.63056937 eV
energy without entropy = -401.60946526 energy(sigma->0) = -401.62353467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13788
total energy-change (2. order) :-0.3607918E+01 (-0.1395651E+00)
number of electron 674.0000010 magnetization 27.8462151
augmentation part 200.0798227 magnetization 18.0861058
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.117838 electrons x Angstroem
Tr[quadrupol] -14379.633920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction -5.934078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52114E+00 rms(broyden)= 0.52112E+00
rms(prec ) = 0.54989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
4.9684 2.0939 1.5064 1.5064 0.9088 0.9088 0.7400 0.6514 0.6514 0.5011
0.1105 0.2770 0.2770 0.3215 0.2565 0.2368 0.2041 0.2113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.71783427
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403989.92862405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.08311476
PAW double counting = 61527.30372082 -59903.11110857
entropy T*S EENTRO = -0.01357715
eigenvalues EBANDS = -2271.00131204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.23848748 eV
energy without entropy = -405.22491032 energy(sigma->0) = -405.23396176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14147
total energy-change (2. order) :-0.3784514E+01 (-0.1499439E+00)
number of electron 674.0000010 magnetization 23.1572561
augmentation part 199.9867088 magnetization 15.6160248
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.145472 electrons x Angstroem
Tr[quadrupol] -14379.814117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000619 eV
added-field ion interaction -6.891614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61494E+00 rms(broyden)= 0.61493E+00
rms(prec ) = 0.66902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
6.7174 2.0863 1.5719 1.5719 0.9483 0.9483 0.6645 0.6645 0.6672 0.5352
0.1105 0.3668 0.2775 0.2775 0.2827 0.2504 0.2165 0.2042 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.76008516
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403981.12171148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.01625615
PAW double counting = 61444.48134054 -59820.10254149
entropy T*S EENTRO = -0.02402813
eigenvalues EBANDS = -2279.74386658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.02300134 eV
energy without entropy = -408.99897321 energy(sigma->0) = -409.01499196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13267
total energy-change (2. order) :-0.1952332E+01 (-0.7869591E-01)
number of electron 674.0000010 magnetization 21.6420328
augmentation part 199.9733705 magnetization 16.1863123
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163386 electrons x Angstroem
Tr[quadrupol] -14379.955252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000781 eV
added-field ion interaction -6.277820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58502E+00 rms(broyden)= 0.58501E+00
rms(prec ) = 0.62582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9520
7.0290 2.0750 1.5926 1.5926 0.9765 0.9765 0.6747 0.6747 0.6190 0.4333
0.4333 0.1105 0.2782 0.2782 0.2922 0.2542 0.2196 0.2055 0.2019 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.37371700
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403968.80103673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.21356466
PAW double counting = 61392.43998611 -59768.27353601
entropy T*S EENTRO = -0.02895940
eigenvalues EBANDS = -2292.61053371
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97533359 eV
energy without entropy = -410.94637419 energy(sigma->0) = -410.96568046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10712
total energy-change (2. order) :-0.8287833E+00 (-0.7523872E-02)
number of electron 674.0000010 magnetization 22.8123756
augmentation part 199.9684828 magnetization 18.1756179
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.169564 electrons x Angstroem
Tr[quadrupol] -14379.971947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000841 eV
added-field ion interaction -6.009299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58883E+00 rms(broyden)= 0.58883E+00
rms(prec ) = 0.62599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
6.9254 2.0802 1.5439 1.5439 0.9320 0.9320 0.5758 0.6485 0.6485 0.6278
0.5524 0.5524 0.1105 0.2775 0.2775 0.3128 0.2575 0.2375 0.2039 0.2121
0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.64217782
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403963.40453872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.35771924
PAW double counting = 61385.21542375 -59761.28242488
entropy T*S EENTRO = -0.02538183
eigenvalues EBANDS = -2298.01855677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.80411691 eV
energy without entropy = -411.77873508 energy(sigma->0) = -411.79565630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) : 0.1485806E+00 (-0.3135241E-02)
number of electron 674.0000010 magnetization 25.4488446
augmentation part 199.9779428 magnetization 20.0550670
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.163057 electrons x Angstroem
Tr[quadrupol] -14380.013437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction -5.778709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54839E+00 rms(broyden)= 0.54838E+00
rms(prec ) = 0.58023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9595
6.7527 1.8138 2.0547 1.5051 1.5051 0.9095 0.9095 0.6249 0.6249 0.6736
0.6736 0.6373 0.1105 0.3544 0.2771 0.2771 0.3141 0.2544 0.2421 0.2040
0.2121 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87283148
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403968.40901228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53161480
PAW double counting = 61391.94376443 -59767.83337084
entropy T*S EENTRO = -0.02988066
eigenvalues EBANDS = -2293.44294775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.65553634 eV
energy without entropy = -411.62565568 energy(sigma->0) = -411.64557612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) : 0.3656738E+00 (-0.8142397E-02)
number of electron 674.0000010 magnetization 27.7300451
augmentation part 199.9796609 magnetization 20.7500167
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.155044 electrons x Angstroem
Tr[quadrupol] -14380.104289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000703 eV
added-field ion interaction -5.494709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50655E+00 rms(broyden)= 0.50655E+00
rms(prec ) = 0.53478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
6.6303 2.9566 2.0314 1.4916 1.4916 0.9287 0.9287 0.7010 0.7010 0.6590
0.6590 0.6341 0.4175 0.1105 0.3217 0.2772 0.2772 0.2558 0.2558 0.2349
0.2040 0.2116 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.15690630
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403976.35523821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.01771949
PAW double counting = 61425.72870427 -59801.68105684
entropy T*S EENTRO = -0.02478694
eigenvalues EBANDS = -2285.84357510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28986253 eV
energy without entropy = -411.26507560 energy(sigma->0) = -411.28160022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) : 0.7529614E-01 (-0.4601752E-02)
number of electron 674.0000010 magnetization 32.8690997
augmentation part 199.9878242 magnetization 24.7322308
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.157453 electrons x Angstroem
Tr[quadrupol] -14380.103664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000725 eV
added-field ion interaction -6.049885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48586E+00 rms(broyden)= 0.48586E+00
rms(prec ) = 0.51209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0615
6.4142 5.4321 1.9863 1.4691 1.4691 1.0612 1.0612 0.7657 0.7657 0.6591
0.6591 0.5676 0.5676 0.1105 0.3559 0.2773 0.2773 0.3051 0.2558 0.2403
0.2121 0.2040 0.1771 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.60170835
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403979.00595016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22063960
PAW double counting = 61457.82702301 -59834.07331114
entropy T*S EENTRO = -0.01459694
eigenvalues EBANDS = -2282.48154359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.21456640 eV
energy without entropy = -411.19996946 energy(sigma->0) = -411.20970075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12555
total energy-change (2. order) : 0.2019105E+00 (-0.1516801E-01)
number of electron 674.0000010 magnetization 31.5879707
augmentation part 200.0115657 magnetization 21.7652733
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.164646 electrons x Angstroem
Tr[quadrupol] -14380.093820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000793 eV
added-field ion interaction -6.817482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60780E+00 rms(broyden)= 0.60779E+00
rms(prec ) = 0.62385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9983
6.6178 4.4728 1.9917 1.4644 1.4644 1.0516 1.0516 0.7734 0.7734 0.6641
0.6641 0.5955 0.5536 0.2222 0.1105 0.3533 0.2773 0.2773 0.3050 0.2556
0.2405 0.2121 0.2040 0.1769 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.83404300
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403978.26981827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78491766
PAW double counting = 61523.59275839 -59900.74881921
entropy T*S EENTRO = -0.00824235
eigenvalues EBANDS = -2281.90895959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01265590 eV
energy without entropy = -411.00441355 energy(sigma->0) = -411.00990845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10060
total energy-change (2. order) :-0.2790880E+00 (-0.1020866E-02)
number of electron 674.0000010 magnetization 20.0368523
augmentation part 200.0088858 magnetization 10.5321744
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.161758 electrons x Angstroem
Tr[quadrupol] -14380.058509
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction -6.697895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56774E+00 rms(broyden)= 0.56774E+00
rms(prec ) = 0.58473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
8.7002 2.0162 2.0162 1.9880 1.5050 1.5050 1.1686 1.1686 0.8082 0.8082
0.6605 0.6605 0.5891 0.5891 0.1105 0.3837 0.2772 0.2772 0.3174 0.2898
0.2541 0.2408 0.2121 0.2040 0.1768 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.95365803
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403976.13501983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43289208
PAW double counting = 61508.67559599 -59885.70191143
entropy T*S EENTRO = -0.00852603
eigenvalues EBANDS = -2284.21989722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.29174392 eV
energy without entropy = -411.28321790 energy(sigma->0) = -411.28890191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16015
total energy-change (2. order) :-0.1128108E+01 (-0.8275765E-01)
number of electron 674.0000010 magnetization 11.7858127
augmentation part 200.0518317 magnetization 6.9450338
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.134351 electrons x Angstroem
Tr[quadrupol] -14379.378870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000528 eV
added-field ion interaction -5.162228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54411E+00 rms(broyden)= 0.54408E+00
rms(prec ) = 0.55131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
13.3468 2.2281 2.2281 2.0263 1.5156 1.5156 1.2876 1.2876 0.7754 0.7754
0.6745 0.6745 0.6141 0.6141 0.4845 0.1105 0.2772 0.2772 0.3439 0.3105
0.2613 0.2613 0.2401 0.2121 0.2040 0.1766 0.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.48956267
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403929.71279676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.78801461
PAW double counting = 61381.37285525 -59758.51018869
entropy T*S EENTRO = -0.03049281
eigenvalues EBANDS = -2331.52827025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41985151 eV
energy without entropy = -412.38935870 energy(sigma->0) = -412.40968724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15277
total energy-change (2. order) :-0.1983482E+00 (-0.2992009E-01)
number of electron 674.0000010 magnetization 6.3562164
augmentation part 200.0726759 magnetization 4.6765396
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.100630 electrons x Angstroem
Tr[quadrupol] -14378.776152
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -2.365341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51201E+00 rms(broyden)= 0.51198E+00
rms(prec ) = 0.51957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
16.1441 2.2051 2.2051 2.0586 1.5695 1.5695 1.2598 1.2598 0.7433 0.7433
0.6595 0.6595 0.6450 0.6450 0.4945 0.1105 0.2772 0.2772 0.3268 0.3268
0.2946 0.2619 0.2040 0.2122 0.2340 0.2340 0.1767 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28668087
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403894.84177514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33417887
PAW double counting = 61310.50040355 -59687.86229507
entropy T*S EENTRO = 0.00783437
eigenvalues EBANDS = -2368.75469165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.61819972 eV
energy without entropy = -412.62603409 energy(sigma->0) = -412.62081118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13448
total energy-change (2. order) :-0.9413671E+00 (-0.1085962E-01)
number of electron 674.0000010 magnetization 5.8500044
augmentation part 200.0966520 magnetization 4.8559062
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.086638 electrons x Angstroem
Tr[quadrupol] -14378.364183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction -2.036439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31313E+00 rms(broyden)= 0.31312E+00
rms(prec ) = 0.32099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
16.2027 2.2090 2.2090 2.0586 1.5704 1.5704 1.2565 1.2565 0.7391 0.7391
0.6686 0.6686 0.6287 0.6287 0.4908 0.1105 0.2773 0.2773 0.3211 0.3211
0.2958 0.2649 0.2040 0.2123 0.2347 0.2282 0.1815 0.1768 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61565932
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403875.32288849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30160190
PAW double counting = 61272.59763182 -59649.93777781
entropy T*S EENTRO = 0.01239905
eigenvalues EBANDS = -2388.53765706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.55956678 eV
energy without entropy = -413.57196583 energy(sigma->0) = -413.56369979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.2161174E+00 (-0.5415866E-03)
number of electron 674.0000010 magnetization 6.3089546
augmentation part 200.0958417 magnetization 5.4036303
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.085693 electrons x Angstroem
Tr[quadrupol] -14378.281759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -2.014237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28055E+00 rms(broyden)= 0.28055E+00
rms(prec ) = 0.28678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
16.0208 2.2612 2.2612 2.0347 1.5629 1.5629 1.2638 1.2638 0.7286 0.7286
0.6619 0.6619 0.6346 0.6346 0.4354 0.4354 0.4894 0.1105 0.3393 0.2772
0.2772 0.3100 0.2712 0.2593 0.2397 0.2120 0.2040 0.1767 0.1819 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63786625
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403872.15802548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.06832297
PAW double counting = 61275.17760638 -59652.54093070
entropy T*S EENTRO = 0.00989536
eigenvalues EBANDS = -2391.68188346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.77568421 eV
energy without entropy = -413.78557956 energy(sigma->0) = -413.77898266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) :-0.9629163E-01 (-0.2966957E-03)
number of electron 674.0000010 magnetization 4.3092711
augmentation part 200.0983903 magnetization 3.3658798
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.084465 electrons x Angstroem
Tr[quadrupol] -14378.216997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction -1.985383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27304E+00 rms(broyden)= 0.27304E+00
rms(prec ) = 0.27958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
19.1282 2.2823 2.2823 1.9243 1.9243 1.6382 1.2910 1.2910 0.9884 0.9884
0.6939 0.6939 0.6662 0.6662 0.6364 0.6364 0.5046 0.1105 0.3623 0.2772
0.2772 0.3329 0.3055 0.2575 0.2526 0.2408 0.2121 0.2040 0.1821 0.1766
0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.66672713
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403869.99911275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94883951
PAW double counting = 61291.96044525 -59669.45802398
entropy T*S EENTRO = 0.01115486
eigenvalues EBANDS = -2393.71347034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87197583 eV
energy without entropy = -413.88313070 energy(sigma->0) = -413.87569412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14915
total energy-change (2. order) :-0.6988533E+00 (-0.5453098E-02)
number of electron 674.0000010 magnetization 2.3890018
augmentation part 200.1656655 magnetization 1.8562122
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.043202 electrons x Angstroem
Tr[quadrupol] -14377.338333
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -0.757678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15093E+00 rms(broyden)= 0.15093E+00
rms(prec ) = 0.15702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
20.8922 2.0619 2.0619 2.1511 2.1511 1.5495 1.4082 1.4082 1.0256 1.0256
0.7168 0.7168 0.6447 0.6447 0.6458 0.6458 0.5607 0.4574 0.1105 0.3583
0.2772 0.2772 0.3114 0.2917 0.2539 0.2539 0.2404 0.2121 0.2040 0.1822
0.1766 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.89458538
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403834.30505405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92330967
PAW double counting = 61364.01327414 -59742.60451847
entropy T*S EENTRO = 0.00283071
eigenvalues EBANDS = -2429.20672098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57082911 eV
energy without entropy = -414.57365982 energy(sigma->0) = -414.57177268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13554
total energy-change (2. order) :-0.4621110E+00 (-0.2365896E-02)
number of electron 674.0000010 magnetization 1.3717576
augmentation part 200.1891780 magnetization 1.2159008
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.029625 electrons x Angstroem
Tr[quadrupol] -14376.867530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -0.254400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11641E+00 rms(broyden)= 0.11641E+00
rms(prec ) = 0.12413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
21.5316 2.2738 2.2738 1.9714 1.9714 1.5597 1.4601 1.4601 1.0618 1.0618
0.7637 0.7637 0.6528 0.6528 0.6477 0.6477 0.6315 0.4530 0.1105 0.3615
0.2772 0.2772 0.3133 0.3065 0.2579 0.2579 0.2040 0.2121 0.2376 0.2339
0.1821 0.1766 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.39789241
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403815.92032927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35694813
PAW double counting = 61369.12695555 -59747.92243114
entropy T*S EENTRO = -0.00144475
eigenvalues EBANDS = -2447.78199554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.03294012 eV
energy without entropy = -415.03149537 energy(sigma->0) = -415.03245854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12683
total energy-change (2. order) :-0.4109776E+00 (-0.1571191E-02)
number of electron 674.0000010 magnetization 1.0760025
augmentation part 200.1980608 magnetization 1.1254516
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.006429 electrons x Angstroem
Tr[quadrupol] -14376.387008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.266224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10605E+00 rms(broyden)= 0.10605E+00
rms(prec ) = 0.11527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
21.6522 2.3258 2.3258 1.9542 1.9542 1.5002 1.5002 1.5604 1.1045 1.1045
0.7997 0.7997 0.6572 0.6572 0.6716 0.6269 0.6269 0.4443 0.4443 0.1105
0.3614 0.2772 0.2772 0.3170 0.2959 0.2567 0.2524 0.2409 0.2121 0.2040
0.1767 0.1814 0.1811 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.91854158
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403800.91135457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89822751
PAW double counting = 61371.45997309 -59750.27990016
entropy T*S EENTRO = -0.00132227
eigenvalues EBANDS = -2463.23954735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.44391769 eV
energy without entropy = -415.44259542 energy(sigma->0) = -415.44347693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12168
total energy-change (2. order) :-0.3205215E+00 (-0.1432429E-02)
number of electron 674.0000010 magnetization 1.2078285
augmentation part 200.1985869 magnetization 1.3043629
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.029689 electrons x Angstroem
Tr[quadrupol] -14376.021088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.672235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76478E-01 rms(broyden)= 0.76476E-01
rms(prec ) = 0.86928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
21.9349 2.4997 2.4997 1.9139 1.9139 1.4791 1.4791 1.3539 1.3539 1.0853
0.8872 0.8872 0.7752 0.7050 0.7050 0.6559 0.6559 0.5990 0.5146 0.1105
0.3636 0.3426 0.2772 0.2772 0.3085 0.2817 0.2531 0.2531 0.2407 0.2121
0.2040 0.1821 0.1766 0.1698 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.32452780
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403788.36761955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55453428
PAW double counting = 61374.55438109 -59753.31964818
entropy T*S EENTRO = -0.00170571
eigenvalues EBANDS = -2477.22037341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.76443920 eV
energy without entropy = -415.76273349 energy(sigma->0) = -415.76387063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12969
total energy-change (2. order) :-0.1362209E+00 (-0.2920715E-02)
number of electron 674.0000010 magnetization 0.9421347
augmentation part 200.1996108 magnetization 0.9772136
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.036386 electrons x Angstroem
Tr[quadrupol] -14375.344334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 2.266577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70134E-01 rms(broyden)= 0.70133E-01
rms(prec ) = 0.72941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
22.4015 2.5305 2.5305 1.9256 1.9256 1.6924 1.6924 1.3798 1.3798 0.9611
0.9611 0.7340 0.7340 0.7911 0.7911 0.6497 0.6497 0.5344 0.5344 0.4671
0.1105 0.3725 0.2772 0.2772 0.3219 0.3043 0.2778 0.2408 0.2537 0.2522
0.2121 0.2040 0.1821 0.1766 0.1695 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91885709
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403768.60663601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38680286
PAW double counting = 61383.43058901 -59762.13516475
entropy T*S EENTRO = -0.00193022
eigenvalues EBANDS = -2497.60464261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90066014 eV
energy without entropy = -415.89872993 energy(sigma->0) = -415.90001674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11746
total energy-change (2. order) : 0.9729201E-02 (-0.1032580E-02)
number of electron 674.0000010 magnetization 0.6506798
augmentation part 200.2017413 magnetization 0.7082270
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.037618 electrons x Angstroem
Tr[quadrupol] -14374.921706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 2.231088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63700E-01 rms(broyden)= 0.63699E-01
rms(prec ) = 0.65438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
22.7677 2.5166 2.5166 2.4000 1.9446 1.9446 1.3751 1.3751 1.4430 1.0295
1.0295 0.7816 0.7816 0.8184 0.6597 0.6597 0.7162 0.6235 0.6235 0.4913
0.1105 0.3787 0.3526 0.2772 0.2772 0.3106 0.2981 0.2702 0.2408 0.2533
0.2506 0.2121 0.2040 0.1821 0.1766 0.1695 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88336493
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403755.98686050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37179836
PAW double counting = 61380.68545518 -59759.30942593
entropy T*S EENTRO = -0.00174663
eigenvalues EBANDS = -2510.24498083
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89093094 eV
energy without entropy = -415.88918431 energy(sigma->0) = -415.89034873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11276
total energy-change (2. order) :-0.1098979E+00 (-0.6060003E-03)
number of electron 674.0000010 magnetization 0.4452282
augmentation part 200.1999227 magnetization 0.5230873
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.039654 electrons x Angstroem
Tr[quadrupol] -14374.656540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000046 eV
added-field ion interaction 2.351814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59849E-01 rms(broyden)= 0.59848E-01
rms(prec ) = 0.65190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
22.9713 3.0837 2.5440 2.5440 1.9680 1.9680 1.4440 1.4440 1.3946 1.1068
1.1068 0.8248 0.8248 0.7696 0.6793 0.6793 0.6516 0.6516 0.6294 0.5390
0.4643 0.1105 0.3700 0.2772 0.2772 0.3319 0.3103 0.2889 0.2040 0.2121
0.2407 0.2568 0.2536 0.2485 0.1821 0.1766 0.1695 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00408650
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403747.68248949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26661231
PAW double counting = 61367.48105594 -59745.92627480
entropy T*S EENTRO = -0.00116717
eigenvalues EBANDS = -2518.85411662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00082885 eV
energy without entropy = -415.99966168 energy(sigma->0) = -416.00043979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12224
total energy-change (2. order) :-0.9698761E-01 (-0.1223558E-02)
number of electron 674.0000010 magnetization 0.3910280
augmentation part 200.1978530 magnetization 0.4631014
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.033492 electrons x Angstroem
Tr[quadrupol] -14374.188530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.986352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52390E-01 rms(broyden)= 0.52390E-01
rms(prec ) = 0.56666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
23.0472 4.1750 1.9616 1.9616 2.2529 2.2529 1.4993 1.4993 1.5994 1.2093
1.2093 0.8513 0.8513 0.7220 0.7220 0.7410 0.6624 0.6624 0.6179 0.6179
0.4875 0.1105 0.3997 0.3640 0.2772 0.2772 0.3250 0.3054 0.2826 0.2040
0.2121 0.2533 0.2533 0.2409 0.2468 0.1821 0.1766 0.1695 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.63863734
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403734.26406943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16495664
PAW double counting = 61359.35837981 -59737.63722536
entropy T*S EENTRO = -0.00050055
eigenvalues EBANDS = -2532.06945939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09781646 eV
energy without entropy = -416.09731591 energy(sigma->0) = -416.09764961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12263
total energy-change (2. order) :-0.1025298E+00 (-0.9986781E-03)
number of electron 674.0000010 magnetization 0.3380827
augmentation part 200.1991818 magnetization 0.3842690
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.016082 electrons x Angstroem
Tr[quadrupol] -14373.692187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.857836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41659E-01 rms(broyden)= 0.41658E-01
rms(prec ) = 0.50446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
23.1512 5.4067 2.3870 2.3870 1.9390 1.9390 1.9051 1.3909 1.3909 1.1425
1.1425 0.9742 0.9742 0.7733 0.7733 0.7372 0.6734 0.6734 0.6426 0.6426
0.5341 0.4615 0.1105 0.3571 0.3571 0.2772 0.2772 0.3104 0.3034 0.2819
0.2040 0.2121 0.2539 0.2520 0.2408 0.2448 0.1821 0.1766 0.1695 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51014693
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403720.39319283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02871793
PAW double counting = 61365.38999073 -59743.66142696
entropy T*S EENTRO = -0.00084019
eigenvalues EBANDS = -2544.78520638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20034629 eV
energy without entropy = -416.19950609 energy(sigma->0) = -416.20006622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11875
total energy-change (2. order) :-0.1271773E+00 (-0.6947646E-03)
number of electron 674.0000010 magnetization 0.2623574
augmentation part 200.1974723 magnetization 0.2685230
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.001561 electrons x Angstroem
Tr[quadrupol] -14373.410958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.078613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30745E-01 rms(broyden)= 0.30744E-01
rms(prec ) = 0.39119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
23.2055 6.5849 2.4969 2.4969 1.9376 1.9376 1.9971 1.3915 1.3915 1.1444
1.1444 1.0196 1.0196 0.7872 0.7872 0.6779 0.6779 0.6779 0.6285 0.6285
0.5306 0.5306 0.4333 0.1105 0.3860 0.3479 0.2772 0.2772 0.3106 0.3022
0.2788 0.2040 0.2121 0.2530 0.2530 0.2409 0.2433 0.1821 0.1766 0.1695
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73093100
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403712.06094264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87817200
PAW double counting = 61365.57885795 -59743.81620429
entropy T*S EENTRO = -0.00079551
eigenvalues EBANDS = -2552.34900662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32752364 eV
energy without entropy = -416.32672812 energy(sigma->0) = -416.32725846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.5451723E-01 (-0.1435076E-03)
number of electron 674.0000010 magnetization 0.1217652
augmentation part 200.1960155 magnetization 0.1191156
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.005258 electrons x Angstroem
Tr[quadrupol] -14373.336619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.249099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22742E-01 rms(broyden)= 0.22741E-01
rms(prec ) = 0.28025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
23.2137 8.2907 2.5777 2.5777 1.9369 1.9369 2.0198 1.4015 1.4015 1.3229
1.3229 1.0342 1.0342 0.8064 0.8064 0.7131 0.7131 0.6649 0.6649 0.6628
0.6213 0.6213 0.4679 0.1105 0.3910 0.3635 0.2772 0.2772 0.3265 0.3060
0.2962 0.2743 0.2040 0.2121 0.2529 0.2529 0.2409 0.2433 0.1821 0.1766
0.1695 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40321861
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403709.90328617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81489717
PAW double counting = 61366.99511307 -59745.24503968
entropy T*S EENTRO = -0.00097878
eigenvalues EBANDS = -2554.15742956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38204087 eV
energy without entropy = -416.38106209 energy(sigma->0) = -416.38171461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11126
total energy-change (2. order) :-0.8436360E-01 (-0.1409387E-03)
number of electron 674.0000010 magnetization 0.0117059
augmentation part 200.1961410 magnetization 0.0179465
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.014903 electrons x Angstroem
Tr[quadrupol] -14373.273771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.661569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20822E-01 rms(broyden)= 0.20821E-01
rms(prec ) = 0.26625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4880
23.3115 9.5913 2.7142 2.7142 1.9386 1.9386 1.8990 1.4132 1.4132 1.4666
1.4666 1.0535 1.0535 0.7998 0.7998 0.7389 0.7389 0.6847 0.6847 0.6771
0.6423 0.6423 0.4959 0.4269 0.1105 0.3632 0.3632 0.2772 0.2772 0.3184
0.3016 0.2943 0.2040 0.2121 0.2732 0.2530 0.2530 0.2410 0.2429 0.1821
0.1766 0.1695 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99074333
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403708.54871738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72485498
PAW double counting = 61372.43945908 -59750.75878895
entropy T*S EENTRO = -0.00140061
eigenvalues EBANDS = -2555.02401941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46640447 eV
energy without entropy = -416.46500386 energy(sigma->0) = -416.46593760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.6973004E-01 (-0.7186976E-04)
number of electron 674.0000010 magnetization -0.0639428
augmentation part 200.1977755 magnetization -0.0489534
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.024789 electrons x Angstroem
Tr[quadrupol] -14373.266759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction -1.026427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13902E-01 rms(broyden)= 0.13901E-01
rms(prec ) = 0.17118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
23.3497 10.6195 2.7149 2.7149 1.9401 1.9401 1.9941 1.9941 1.4153 1.4153
1.0602 1.0602 1.1111 0.7964 0.7964 0.7600 0.7600 0.6868 0.6868 0.7016
0.7016 0.6179 0.6179 0.4653 0.1105 0.3737 0.3737 0.2772 0.2772 0.3332
0.3047 0.3047 0.2817 0.2040 0.2121 0.2625 0.2532 0.2532 0.2409 0.2429
0.1821 0.1766 0.1695 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62587359
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403708.55510894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65584310
PAW double counting = 61373.45016971 -59751.79716126
entropy T*S EENTRO = -0.00140616
eigenvalues EBANDS = -2554.62580902
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53613451 eV
energy without entropy = -416.53472835 energy(sigma->0) = -416.53566579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10711
total energy-change (2. order) :-0.2730137E-01 (-0.4075240E-04)
number of electron 674.0000010 magnetization -0.0368248
augmentation part 200.1986910 magnetization -0.0151747
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.033432 electrons x Angstroem
Tr[quadrupol] -14373.295216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -1.284581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81674E-02 rms(broyden)= 0.81666E-02
rms(prec ) = 0.85302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
23.2670 11.2101 2.7011 1.7179 1.7179 1.7963 1.7963 1.7068 1.4716 1.4716
0.9486 0.9486 0.7918 0.7918 0.6988 0.6382 0.6382 0.5484 0.5484 0.5417
0.4019 0.3708 0.3576 0.3415 0.3049 0.3049 0.3049 0.1628 0.1672 0.1708
0.1824 0.1766 0.2003 0.2113 0.2749 0.2535 0.2496 0.2496 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36770438
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403709.43269907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63502536
PAW double counting = 61371.54005256 -59749.87756870
entropy T*S EENTRO = -0.00133531
eigenvalues EBANDS = -2553.50607958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56343588 eV
energy without entropy = -416.56210057 energy(sigma->0) = -416.56299078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9959
total energy-change (2. order) :-0.3447040E-02 (-0.1257439E-04)
number of electron 674.0000010 magnetization -0.0137871
augmentation part 200.1983191 magnetization 0.0036263
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.036819 electrons x Angstroem
Tr[quadrupol] -14373.310425
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -1.414723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60638E-02 rms(broyden)= 0.60635E-02
rms(prec ) = 0.64949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
23.2289 11.4729 2.6837 1.7258 1.7258 1.9461 1.7683 1.7683 1.4705 1.4705
0.9454 0.9454 0.7898 0.7898 0.8427 0.5743 0.5743 0.6302 0.6302 0.5422
0.4564 0.4058 0.3631 0.3631 0.1482 0.3355 0.3060 0.3060 0.3049 0.1659
0.1697 0.1767 0.1822 0.2009 0.2116 0.2762 0.2516 0.2516 0.2472 0.2430
0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23755584
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403710.18466312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63800083
PAW double counting = 61372.09675176 -59750.44041104
entropy T*S EENTRO = -0.00129373
eigenvalues EBANDS = -2552.62428794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56688292 eV
energy without entropy = -416.56558919 energy(sigma->0) = -416.56645167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8742
total energy-change (2. order) :-0.2742612E-02 (-0.7239418E-05)
number of electron 674.0000010 magnetization -0.0145012
augmentation part 200.1981055 magnetization -0.0022431
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.040810 electrons x Angstroem
Tr[quadrupol] -14373.330598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -1.568071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40917E-02 rms(broyden)= 0.40915E-02
rms(prec ) = 0.44882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
23.2095 11.7275 2.7090 1.7071 1.7071 2.2002 1.7460 1.7460 1.4349 1.4349
1.2892 0.9567 0.9567 0.8092 0.8092 0.5773 0.5773 0.6565 0.6243 0.6243
0.5622 0.4048 0.3730 0.3575 0.1556 0.3417 0.1660 0.1698 0.1767 0.1823
0.2004 0.2114 0.3143 0.3143 0.3065 0.2968 0.2735 0.2513 0.2513 0.2428
0.2455 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.08419821
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403711.06527901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.63980487
PAW double counting = 61371.97092455 -59750.32175478
entropy T*S EENTRO = -0.00131789
eigenvalues EBANDS = -2551.58766596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56962553 eV
energy without entropy = -416.56830764 energy(sigma->0) = -416.56918623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8606
total energy-change (2. order) :-0.2965138E-02 (-0.6031513E-05)
number of electron 674.0000010 magnetization -0.0055770
augmentation part 200.1974090 magnetization 0.0033168
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.047023 electrons x Angstroem
Tr[quadrupol] -14373.373451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction -1.666479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37803E-02 rms(broyden)= 0.37800E-02
rms(prec ) = 0.48187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
23.1712 11.8972 2.7471 2.4406 1.7023 1.7023 1.7944 1.7944 1.4401 1.4401
1.3729 1.0067 1.0067 0.8109 0.8109 0.6712 0.6712 0.5683 0.5683 0.5795
0.5795 0.5005 0.4048 0.3727 0.3582 0.1563 0.3414 0.1662 0.1699 0.1767
0.1823 0.2003 0.2114 0.3107 0.3107 0.3000 0.2937 0.2738 0.2514 0.2514
0.2462 0.2433 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.98577460
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403712.52799962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64469228
PAW double counting = 61370.84309383 -59749.19845519
entropy T*S EENTRO = -0.00134972
eigenvalues EBANDS = -2550.02981133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57259067 eV
energy without entropy = -416.57124095 energy(sigma->0) = -416.57214076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7679
total energy-change (2. order) :-0.1652447E-02 (-0.2697277E-05)
number of electron 674.0000010 magnetization 0.0097599
augmentation part 200.1968682 magnetization 0.0146751
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.050662 electrons x Angstroem
Tr[quadrupol] -14373.404331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction -1.644292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29385E-02 rms(broyden)= 0.29382E-02
rms(prec ) = 0.38487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5044
23.1445 12.0388 3.0210 2.5028 1.7033 1.7033 1.8938 1.8938 1.4401 1.4401
1.2664 1.0799 1.0799 0.8007 0.8007 0.8288 0.8288 0.5725 0.5725 0.6072
0.6072 0.5642 0.4031 0.3676 0.3676 0.1563 0.3567 0.3414 0.1659 0.1699
0.1767 0.1823 0.2003 0.2114 0.3078 0.3078 0.3017 0.2814 0.2727 0.2514
0.2514 0.2463 0.2432 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00795088
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403713.47552897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64762102
PAW double counting = 61370.32090747 -59748.67971399
entropy T*S EENTRO = -0.00136234
eigenvalues EBANDS = -2549.10558165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57424311 eV
energy without entropy = -416.57288077 energy(sigma->0) = -416.57378900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7263
total energy-change (2. order) :-0.1280950E-02 (-0.2003285E-05)
number of electron 674.0000010 magnetization 0.0051811
augmentation part 200.1964519 magnetization 0.0056690
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.053903 electrons x Angstroem
Tr[quadrupol] -14373.432660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000085 eV
added-field ion interaction -1.588671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21256E-02 rms(broyden)= 0.21253E-02
rms(prec ) = 0.26719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
15.9757 12.0925 2.7943 2.5937 1.5524 1.5524 2.0387 1.6288 1.6288 1.0873
1.0873 0.7287 0.7287 0.7564 0.7564 0.7470 0.5958 0.5099 0.5099 0.4812
0.4812 0.4179 0.1294 0.3799 0.1655 0.1693 0.1764 0.1823 0.3483 0.3336
0.2129 0.2991 0.3018 0.2807 0.2747 0.2645 0.2363 0.2505 0.2432 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.06356220
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403714.35990873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65053789
PAW double counting = 61369.69049534 -59748.04922447
entropy T*S EENTRO = -0.00136482
eigenvalues EBANDS = -2548.28108596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57552406 eV
energy without entropy = -416.57415925 energy(sigma->0) = -416.57506912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6641
total energy-change (2. order) :-0.7339616E-03 (-0.1024344E-05)
number of electron 674.0000010 magnetization -0.0034469
augmentation part 200.1962597 magnetization -0.0021038
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.055851 electrons x Angstroem
Tr[quadrupol] -14373.463157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -1.312794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12822E-02 rms(broyden)= 0.12817E-02
rms(prec ) = 0.14989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
15.9177 12.1433 2.8824 2.6887 2.1395 1.5923 1.5923 1.6514 1.6514 1.0869
1.0869 1.0091 0.7229 0.7229 0.7218 0.7218 0.5941 0.5593 0.5593 0.5360
0.1287 0.4354 0.4072 0.4072 0.3663 0.3444 0.1655 0.1693 0.1763 0.1823
0.2129 0.3120 0.2982 0.2917 0.2798 0.2685 0.2630 0.2362 0.2506 0.2432
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.33943293
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403714.96295077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65282348
PAW double counting = 61369.27024314 -59747.62735352
entropy T*S EENTRO = -0.00135285
eigenvalues EBANDS = -2547.95856490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57625803 eV
energy without entropy = -416.57490517 energy(sigma->0) = -416.57580707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6522
total energy-change (2. order) :-0.7463897E-03 (-0.5568032E-06)
number of electron 674.0000010 magnetization -0.0176569
augmentation part 200.1961363 magnetization -0.0148886
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.057034 electrons x Angstroem
Tr[quadrupol] -14373.486297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -1.000259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98499E-03 rms(broyden)= 0.98440E-03
rms(prec ) = 0.10995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
15.6729 12.1504 3.0898 2.7167 2.1819 1.6383 1.6383 1.6804 1.6804 1.0970
1.0970 1.1628 0.7251 0.7251 0.7526 0.7526 0.6434 0.6434 0.5952 0.5086
0.4375 0.4375 0.4125 0.1283 0.3809 0.3463 0.3463 0.1655 0.1693 0.1762
0.1823 0.2127 0.3058 0.2980 0.2843 0.2794 0.2651 0.2371 0.2548 0.2506
0.2432 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.65196450
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403715.30328549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65327289
PAW double counting = 61368.94298844 -59747.29967511
entropy T*S EENTRO = -0.00135421
eigenvalues EBANDS = -2547.93237992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57700441 eV
energy without entropy = -416.57565021 energy(sigma->0) = -416.57655301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6443
total energy-change (2. order) :-0.5002536E-03 (-0.4022580E-06)
number of electron 674.0000010 magnetization -0.0203097
augmentation part 200.1961016 magnetization -0.0147295
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.059509 electrons x Angstroem
Tr[quadrupol] -14373.380332
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000104 eV
added-field ion interaction -3.174277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20055E-02 rms(broyden)= 0.20052E-02
rms(prec ) = 0.26831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3612
15.6888 12.1353 3.5920 2.7109 2.1811 1.6307 1.6307 1.6613 1.6613 1.5310
1.0901 1.0901 0.8263 0.8263 0.7255 0.7255 0.5979 0.5979 0.5937 0.5810
0.0626 0.5024 0.4418 0.4418 0.3811 0.3811 0.3478 0.1654 0.1695 0.1762
0.1822 0.3359 0.2118 0.3056 0.2983 0.2803 0.2803 0.2654 0.2373 0.2500
0.2500 0.2453 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47793790
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403715.52619361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65345498
PAW double counting = 61368.76420084 -59747.12079987
entropy T*S EENTRO = -0.00135540
eigenvalues EBANDS = -2545.53621399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57750467 eV
energy without entropy = -416.57614927 energy(sigma->0) = -416.57705287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4474
total energy-change (2. order) :-0.3067302E-03 (-0.2023385E-06)
number of electron 674.0000010 magnetization -0.0165589
augmentation part 200.1960460 magnetization -0.0106711
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.061251 electrons x Angstroem
Tr[quadrupol] -14373.336009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -4.180967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19337E-02 rms(broyden)= 0.19334E-02
rms(prec ) = 0.26211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
15.7300 12.1522 4.1633 2.7113 1.6383 1.6383 2.1512 1.9574 1.5623 1.5623
1.0815 1.0815 0.8559 0.8559 0.7343 0.7343 0.6309 0.6309 0.6617 0.5883
0.0844 0.4981 0.4246 0.4246 0.3819 0.3819 0.3731 0.3501 0.1654 0.1694
0.1763 0.1822 0.3344 0.2117 0.3006 0.3006 0.2804 0.2804 0.2647 0.2359
0.2431 0.2455 0.2501 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47124157
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403715.70166352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65387040
PAW double counting = 61368.72871783 -59747.08550360
entropy T*S EENTRO = -0.00135382
eigenvalues EBANDS = -2544.35458473
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57781140 eV
energy without entropy = -416.57645758 energy(sigma->0) = -416.57736013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4186
total energy-change (2. order) :-0.1457354E-03 (-0.1324652E-06)
number of electron 674.0000010 magnetization -0.0165625
augmentation part 200.1960159 magnetization -0.0117504
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.061803 electrons x Angstroem
Tr[quadrupol] -14373.320051
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -4.587415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10735E-02 rms(broyden)= 0.10730E-02
rms(prec ) = 0.12795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
11.5941 11.5941 4.1850 2.6617 1.6420 1.6420 1.9982 1.9062 1.4961 0.8881
0.8881 0.9344 0.8887 0.6728 0.6728 0.7135 0.6508 0.6508 0.5561 0.0660
0.4675 0.4186 0.4186 0.3907 0.1657 0.1694 0.1759 0.1822 0.3444 0.3444
0.3174 0.3099 0.2931 0.2806 0.2707 0.2352 0.2510 0.2475 0.2457 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.06479141
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403715.82309258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65428705
PAW double counting = 61368.73425045 -59747.09139469
entropy T*S EENTRO = -0.00135150
eigenvalues EBANDS = -2543.82691175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57795713 eV
energy without entropy = -416.57660563 energy(sigma->0) = -416.57750663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5525
total energy-change (2. order) :-0.1174998E-03 (-0.2064734E-06)
number of electron 674.0000010 magnetization -0.0101684
augmentation part 200.1961225 magnetization -0.0051675
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.061586 electrons x Angstroem
Tr[quadrupol] -14373.322677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -4.571339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11272E-02 rms(broyden)= 0.11266E-02
rms(prec ) = 0.13850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
11.7566 11.7566 4.2393 2.6688 1.5745 1.5745 2.0155 1.9475 1.4982 0.9417
0.9417 0.9311 0.9032 0.6761 0.6761 0.7144 0.6616 0.6616 0.6355 0.0439
0.5203 0.4639 0.3941 0.3941 0.1657 0.1694 0.1756 0.1822 0.3484 0.3484
0.3254 0.3149 0.3080 0.2889 0.2324 0.2808 0.2680 0.2411 0.2507 0.2478
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08086802
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403715.94647261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65447003
PAW double counting = 61368.72814536 -59747.08601046
entropy T*S EENTRO = -0.00134578
eigenvalues EBANDS = -2543.71919366
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57807463 eV
energy without entropy = -416.57672885 energy(sigma->0) = -416.57762604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6345021E-05 (-0.3430908E-07)
number of electron 674.0000010 magnetization -0.0101684
augmentation part 200.1961225 magnetization -0.0051675
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.061655 electrons x Angstroem
Tr[quadrupol] -14373.321762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -4.576474 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.07573359
Ewald energy TEWEN = 353815.76083117
-Hartree energ DENC = -403715.97485486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65458735
PAW double counting = 61368.74358023 -59747.10108729
entropy T*S EENTRO = -0.00134926
eigenvalues EBANDS = -2543.68615522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57808098 eV
energy without entropy = -416.57673172 energy(sigma->0) = -416.57763122
--------------------------------------------------------------------------------------------------------
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 -73.8777 2 -73.8699 3 -73.8709 4 -73.8812 5 -73.8783
6 -73.8808 7 -73.8750 8 -73.8812 9 -73.8879 10 -73.8683
11 -73.8797 12 -73.8669 13 -73.8840 14 -73.8777 15 -73.8822
16 -73.8722 17 -74.3912 18 -74.4054 19 -74.3881 20 -74.3922
21 -74.3902 22 -74.4027 23 -74.3857 24 -74.4067 25 -74.3935
26 -74.3919 27 -74.3955 28 -74.3913 29 -74.4035 30 -74.3994
31 -74.3991 32 -74.4018 33 -74.4159 34 -74.3918 35 -74.4177
36 -74.3974 37 -74.3906 38 -74.3825 39 -74.3943 40 -74.3945
41 -74.3943 42 -74.3903 43 -74.3959 44 -74.3888 45 -74.3772
46 -74.3938 47 -74.4194 48 -74.3845 49 -73.8873 50 -73.8659
51 -73.9087 52 -73.8779 53 -73.9418 54 -73.8477 55 -73.8872
56 -73.8794 57 -73.8781 58 -73.8753 59 -73.8781 60 -73.8759
61 -73.8874 62 -73.9272 63 -73.8611 64 -73.8847 65 -40.3442
66 -39.2217 67 -39.5595 68 -40.0739 69 -76.3403 70 -76.2971
71 -76.7304 72 -76.1920 73 -95.0975
E-fermi : -0.2264 XC(G=0): -5.1220 alpha+bet : -5.3906
Fermi energy: -0.2264242740
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5456 1.00000
2 -21.1802 1.00000
3 -20.7944 1.00000
4 -19.7079 1.00000
5 -12.0176 1.00000
6 -9.8287 1.00000
7 -9.4728 1.00000
8 -8.6067 1.00000
9 -8.4621 1.00000
10 -7.9912 1.00000
11 -7.9876 1.00000
12 -7.9862 1.00000
13 -7.9851 1.00000
14 -7.9834 1.00000
15 -7.9786 1.00000
16 -7.3818 1.00000
17 -7.3079 1.00000
18 -7.2402 1.00000
19 -7.0580 1.00000
20 -7.0560 1.00000
21 -7.0529 1.00000
22 -6.9168 1.00000
23 -6.9136 1.00000
24 -6.9131 1.00000
25 -6.9076 1.00000
26 -6.8997 1.00000
27 -6.8956 1.00000
28 -6.8925 1.00000
29 -6.8918 1.00000
30 -6.8899 1.00000
31 -6.6595 1.00000
32 -6.5148 1.00000
33 -6.4526 1.00000
34 -6.4510 1.00000
35 -6.4504 1.00000
36 -6.1751 1.00000
37 -6.1530 1.00000
38 -6.1509 1.00000
39 -6.1473 1.00000
40 -6.1463 1.00000
41 -6.1437 1.00000
42 -6.1432 1.00000
43 -6.1402 1.00000
44 -6.1392 1.00000
45 -6.1380 1.00000
46 -6.1362 1.00000
47 -6.1331 1.00000
48 -6.1325 1.00000
49 -6.1290 1.00000
50 -6.1281 1.00000
51 -6.0481 1.00000
52 -6.0427 1.00000
53 -6.0418 1.00000
54 -5.9873 1.00000
55 -5.9846 1.00000
56 -5.9818 1.00000
57 -5.9796 1.00000
58 -5.9779 1.00000
59 -5.9751 1.00000
60 -5.8292 1.00000
61 -5.7908 1.00000
62 -5.7877 1.00000
63 -5.7843 1.00000
64 -5.7797 1.00000
65 -5.7764 1.00000
66 -5.6671 1.00000
67 -5.6637 1.00000
68 -5.6603 1.00000
69 -5.6587 1.00000
70 -5.6555 1.00000
71 -5.6544 1.00000
72 -5.4014 1.00000
73 -5.3149 1.00000
74 -5.3127 1.00000
75 -5.3105 1.00000
76 -5.3086 1.00000
77 -5.3076 1.00000
78 -5.2896 1.00000
79 -5.2191 1.00000
80 -5.2154 1.00000
81 -5.1799 1.00000
82 -5.1639 1.00000
83 -5.1595 1.00000
84 -5.1490 1.00000
85 -5.1466 1.00000
86 -5.1453 1.00000
87 -5.1323 1.00000
88 -5.1119 1.00000
89 -5.1091 1.00000
90 -5.1062 1.00000
91 -5.1054 1.00000
92 -5.1041 1.00000
93 -5.0848 1.00000
94 -4.7172 1.00000
95 -4.7099 1.00000
96 -4.7037 1.00000
97 -4.6953 1.00000
98 -4.6937 1.00000
99 -4.6897 1.00000
100 -4.6507 1.00000
101 -4.6478 1.00000
102 -4.6442 1.00000
103 -4.6423 1.00000
104 -4.6399 1.00000
105 -4.6375 1.00000
106 -4.6354 1.00000
107 -4.6342 1.00000
108 -4.6334 1.00000
109 -4.6318 1.00000
110 -4.6261 1.00000
111 -4.6093 1.00000
112 -4.5145 1.00000
113 -4.5103 1.00000
114 -4.5060 1.00000
115 -4.5041 1.00000
116 -4.5028 1.00000
117 -4.4994 1.00000
118 -4.3353 1.00000
119 -4.2389 1.00000
120 -4.2223 1.00000
121 -4.2185 1.00000
122 -4.2132 1.00000
123 -4.2053 1.00000
124 -4.2042 1.00000
125 -4.2010 1.00000
126 -4.1968 1.00000
127 -4.1796 1.00000
128 -4.1313 1.00000
129 -4.1282 1.00000
130 -4.1225 1.00000
131 -4.0863 1.00000
132 -4.0692 1.00000
133 -4.0605 1.00000
134 -4.0555 1.00000
135 -4.0514 1.00000
136 -4.0475 1.00000
137 -4.0443 1.00000
138 -3.9766 1.00000
139 -3.9129 1.00000
140 -3.9107 1.00000
141 -3.9094 1.00000
142 -3.9055 1.00000
143 -3.8993 1.00000
144 -3.8965 1.00000
145 -3.8916 1.00000
146 -3.8910 1.00000
147 -3.8517 1.00000
148 -3.7804 1.00000
149 -3.7785 1.00000
150 -3.6824 1.00000
151 -3.6800 1.00000
152 -3.6744 1.00000
153 -3.6737 1.00000
154 -3.6707 1.00000
155 -3.6650 1.00000
156 -3.5882 1.00000
157 -3.5830 1.00000
158 -3.5773 1.00000
159 -3.4662 1.00000
160 -3.4269 1.00000
161 -3.4242 1.00000
162 -3.4206 1.00000
163 -3.4194 1.00000
164 -3.4146 1.00000
165 -3.4067 1.00000
166 -3.3419 1.00000
167 -3.3186 1.00000
168 -3.3180 1.00000
169 -3.3098 1.00000
170 -3.3069 1.00000
171 -3.3024 1.00000
172 -3.2987 1.00000
173 -3.2698 1.00000
174 -3.2643 1.00000
175 -3.2460 1.00000
176 -3.2416 1.00000
177 -3.2324 1.00000
178 -3.2318 1.00000
179 -3.2287 1.00000
180 -3.2253 1.00000
181 -3.2236 1.00000
182 -3.2224 1.00000
183 -3.2208 1.00000
184 -3.2174 1.00000
185 -3.2148 1.00000
186 -3.2134 1.00000
187 -3.2121 1.00000
188 -3.2097 1.00000
189 -3.2054 1.00000
190 -3.2043 1.00000
191 -3.1994 1.00000
192 -3.1977 1.00000
193 -3.1948 1.00000
194 -3.1611 1.00000
195 -3.0980 1.00000
196 -3.0930 1.00000
197 -3.0850 1.00000
198 -3.0791 1.00000
199 -3.0768 1.00000
200 -3.0614 1.00000
201 -3.0490 1.00000
202 -3.0263 1.00000
203 -3.0223 1.00000
204 -3.0130 1.00000
205 -3.0071 1.00000
206 -3.0020 1.00000
207 -2.9592 1.00000
208 -2.9409 1.00000
209 -2.9264 1.00000
210 -2.9221 1.00000
211 -2.9160 1.00000
212 -2.9006 1.00000
213 -2.8948 1.00000
214 -2.8929 1.00000
215 -2.8809 1.00000
216 -2.7115 1.00000
217 -2.6666 1.00000
218 -2.5233 1.00000
219 -2.5215 1.00000
220 -2.5155 1.00000
221 -2.5125 1.00000
222 -2.5093 1.00000
223 -2.5076 1.00000
224 -2.4671 1.00000
225 -2.4579 1.00000
226 -2.4514 1.00000
227 -2.4498 1.00000
228 -2.4493 1.00000
229 -2.4392 1.00000
230 -2.4353 1.00000
231 -2.3975 1.00000
232 -2.3909 1.00000
233 -2.3858 1.00000
234 -2.3334 1.00000
235 -2.3153 1.00000
236 -2.2977 1.00000
237 -2.2505 1.00000
238 -2.2454 1.00000
239 -2.2442 1.00000
240 -2.2401 1.00000
241 -2.2393 1.00000
242 -2.2341 1.00000
243 -2.1633 1.00000
244 -2.1555 1.00000
245 -2.1539 1.00000
246 -2.1439 1.00000
247 -2.1227 1.00000
248 -2.0465 1.00000
249 -1.8757 1.00000
250 -1.8642 1.00000
251 -1.8590 1.00000
252 -1.8546 1.00000
253 -1.8531 1.00000
254 -1.8489 1.00000
255 -1.8153 1.00000
256 -1.7961 1.00000
257 -1.7802 1.00000
258 -1.7772 1.00000
259 -1.7717 1.00000
260 -1.7691 1.00000
261 -1.7675 1.00000
262 -1.7645 1.00000
263 -1.7419 1.00000
264 -1.7409 1.00000
265 -1.7366 1.00000
266 -1.7334 1.00000
267 -1.7325 1.00000
268 -1.7265 1.00000
269 -1.5704 1.00000
270 -1.5648 1.00000
271 -1.5603 1.00000
272 -1.5560 1.00000
273 -1.5523 1.00000
274 -1.5506 1.00000
275 -1.5110 1.00000
276 -1.4951 1.00000
277 -1.4944 1.00000
278 -1.4860 1.00000
279 -1.4836 1.00000
280 -1.4552 1.00000
281 -1.4485 1.00000
282 -1.4405 1.00000
283 -1.4388 1.00000
284 -1.4324 1.00000
285 -1.4216 1.00000
286 -1.4135 1.00000
287 -1.4047 1.00000
288 -1.3097 1.00000
289 -1.2896 1.00000
290 -1.2861 1.00000
291 -1.2814 1.00000
292 -1.2779 1.00000
293 -1.2706 1.00000
294 -1.2667 1.00000
295 -1.1722 1.00000
296 -1.1690 1.00000
297 -1.1651 1.00000
298 -0.9936 1.00000
299 -0.9821 1.00000
300 -0.9639 1.00000
301 -0.7677 1.00000
302 -0.7626 1.00000
303 -0.7595 1.00000
304 -0.7588 1.00000
305 -0.7555 1.00000
306 -0.7546 1.00000
307 -0.6953 1.00000
308 -0.6910 1.00000
309 -0.6212 1.00000
310 -0.5697 1.00000
311 -0.5649 1.00000
312 -0.5590 1.00000
313 -0.5570 1.00000
314 -0.5438 1.00000
315 -0.5085 1.00000
316 -0.4453 1.00000
317 -0.4354 1.00000
318 -0.4126 1.00000
319 -0.3590 1.00057
320 -0.3569 1.00070
321 -0.3554 1.00080
322 -0.2528 0.88533
323 -0.2392 0.70928
324 -0.1957 0.07379
325 -0.1944 0.06298
326 -0.1909 0.03654
327 -0.1889 0.02384
328 -0.1855 0.00558
329 -0.1829 -0.00586
330 -0.1801 -0.01560
331 -0.1796 -0.01722
332 -0.1782 -0.02093
333 -0.1708 -0.03320
334 -0.1692 -0.03436
335 -0.1623 -0.03499
336 -0.1265 -0.00804
337 -0.1255 -0.00753
338 -0.1223 -0.00606
339 0.0131 -0.00000
340 0.0345 -0.00000
341 0.0426 -0.00000
342 0.0519 -0.00000
343 0.0527 -0.00000
344 0.0556 -0.00000
345 0.0562 -0.00000
346 0.0610 -0.00000
347 0.0715 -0.00000
348 0.0744 -0.00000
349 0.0777 -0.00000
350 0.0800 -0.00000
351 0.0827 -0.00000
352 0.0845 -0.00000
353 0.1579 -0.00000
354 0.3591 -0.00000
355 0.3614 -0.00000
356 0.3630 -0.00000
357 0.3866 -0.00000
358 0.3871 -0.00000
359 0.3887 -0.00000
360 0.4464 -0.00000
361 0.7164 -0.00000
362 0.7294 -0.00000
363 0.7503 -0.00000
364 1.8399 0.00000
365 1.8407 0.00000
366 1.8427 0.00000
367 1.8430 0.00000
368 1.8439 0.00000
369 1.8453 0.00000
370 1.9901 0.00000
371 2.1293 0.00000
372 2.1521 0.00000
373 2.1592 0.00000
374 2.1628 0.00000
375 2.1665 0.00000
376 2.1747 0.00000
377 2.2003 0.00000
378 2.2542 0.00000
379 2.3422 0.00000
380 2.3699 0.00000
381 2.3766 0.00000
382 2.3830 0.00000
383 2.3850 0.00000
384 2.4330 0.00000
385 2.4938 0.00000
386 2.5072 0.00000
387 2.5222 0.00000
388 2.5468 0.00000
389 2.8522 0.00000
390 2.8552 0.00000
391 2.8700 0.00000
392 3.4477 0.00000
393 3.4832 0.00000
394 3.4877 0.00000
395 3.5083 0.00000
396 3.5301 0.00000
397 3.5597 0.00000
398 4.3343 0.00000
399 4.4209 0.00000
400 4.4468 0.00000
401 4.4707 0.00000
402 4.5057 0.00000
403 4.5561 0.00000
404 4.7119 0.00000
405 4.8660 0.00000
406 5.1386 0.00000
407 5.2245 0.00000
408 5.3180 0.00000
409 5.3472 0.00000
410 5.3693 0.00000
411 5.3946 0.00000
412 5.4017 0.00000
413 5.5084 0.00000
414 5.5562 0.00000
415 5.7629 0.00000
416 5.7996 0.00000
417 5.8096 0.00000
418 5.8658 0.00000
419 5.9113 0.00000
420 5.9366 0.00000
421 5.9868 0.00000
422 6.1254 0.00000
423 6.2876 0.00000
424 6.3041 0.00000
425 6.3698 0.00000
426 6.3865 0.00000
427 6.3938 0.00000
428 6.4665 0.00000
429 6.4901 0.00000
430 6.5642 0.00000
431 6.6985 0.00000
432 6.7550 0.00000
433 6.7828 0.00000
434 6.8109 0.00000
435 6.8158 0.00000
436 6.9106 0.00000
437 6.9855 0.00000
438 7.1192 0.00000
439 7.1551 0.00000
440 7.1745 0.00000
441 7.2058 0.00000
442 7.2512 0.00000
443 7.2845 0.00000
444 7.3069 0.00000
445 7.3537 0.00000
446 7.3776 0.00000
447 7.4205 0.00000
448 7.4426 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5455 1.00000
2 -21.1802 1.00000
3 -20.7942 1.00000
4 -19.7078 1.00000
5 -12.0175 1.00000
6 -9.5902 1.00000
7 -9.4680 1.00000
8 -8.9019 1.00000
9 -8.6064 1.00000
10 -8.2918 1.00000
11 -8.2901 1.00000
12 -8.2229 1.00000
13 -7.5891 1.00000
14 -7.4033 1.00000
15 -7.4009 1.00000
16 -7.2873 1.00000
17 -7.2701 1.00000
18 -7.0969 1.00000
19 -7.0725 1.00000
20 -7.0658 1.00000
21 -7.0582 1.00000
22 -7.0496 1.00000
23 -6.8869 1.00000
24 -6.8837 1.00000
25 -6.8300 1.00000
26 -6.7288 1.00000
27 -6.7277 1.00000
28 -6.6925 1.00000
29 -6.6760 1.00000
30 -6.6622 1.00000
31 -6.6577 1.00000
32 -6.5614 1.00000
33 -6.5533 1.00000
34 -6.5234 1.00000
35 -6.5061 1.00000
36 -6.4461 1.00000
37 -6.4438 1.00000
38 -6.4303 1.00000
39 -6.3385 1.00000
40 -6.3282 1.00000
41 -6.3259 1.00000
42 -6.3017 1.00000
43 -6.2977 1.00000
44 -6.1924 1.00000
45 -6.1862 1.00000
46 -6.1768 1.00000
47 -6.1387 1.00000
48 -6.0868 1.00000
49 -6.0789 1.00000
50 -6.0162 1.00000
51 -6.0141 1.00000
52 -5.9896 1.00000
53 -5.9852 1.00000
54 -5.9652 1.00000
55 -5.9614 1.00000
56 -5.9535 1.00000
57 -5.9384 1.00000
58 -5.9262 1.00000
59 -5.9235 1.00000
60 -5.9170 1.00000
61 -5.9114 1.00000
62 -5.9084 1.00000
63 -5.9044 1.00000
64 -5.8284 1.00000
65 -5.8261 1.00000
66 -5.7569 1.00000
67 -5.7534 1.00000
68 -5.7003 1.00000
69 -5.6670 1.00000
70 -5.6570 1.00000
71 -5.5840 1.00000
72 -5.5774 1.00000
73 -5.5671 1.00000
74 -5.5632 1.00000
75 -5.4994 1.00000
76 -5.4968 1.00000
77 -5.4004 1.00000
78 -5.3746 1.00000
79 -5.3406 1.00000
80 -5.2639 1.00000
81 -5.2516 1.00000
82 -5.1983 1.00000
83 -5.1957 1.00000
84 -5.1496 1.00000
85 -5.1371 1.00000
86 -5.1125 1.00000
87 -5.0477 1.00000
88 -5.0400 1.00000
89 -5.0243 1.00000
90 -5.0177 1.00000
91 -4.9814 1.00000
92 -4.9765 1.00000
93 -4.9556 1.00000
94 -4.9387 1.00000
95 -4.9113 1.00000
96 -4.8560 1.00000
97 -4.8519 1.00000
98 -4.7972 1.00000
99 -4.7900 1.00000
100 -4.7508 1.00000
101 -4.7464 1.00000
102 -4.7240 1.00000
103 -4.7186 1.00000
104 -4.7123 1.00000
105 -4.6763 1.00000
106 -4.6733 1.00000
107 -4.5984 1.00000
108 -4.5953 1.00000
109 -4.5693 1.00000
110 -4.5568 1.00000
111 -4.5322 1.00000
112 -4.5257 1.00000
113 -4.4801 1.00000
114 -4.4780 1.00000
115 -4.4437 1.00000
116 -4.3520 1.00000
117 -4.3413 1.00000
118 -4.3399 1.00000
119 -4.3155 1.00000
120 -4.2961 1.00000
121 -4.2768 1.00000
122 -4.2329 1.00000
123 -4.2074 1.00000
124 -4.1524 1.00000
125 -4.1367 1.00000
126 -4.1316 1.00000
127 -4.1307 1.00000
128 -4.1009 1.00000
129 -4.0906 1.00000
130 -4.0555 1.00000
131 -4.0359 1.00000
132 -4.0276 1.00000
133 -4.0253 1.00000
134 -4.0124 1.00000
135 -3.9804 1.00000
136 -3.9644 1.00000
137 -3.9575 1.00000
138 -3.9428 1.00000
139 -3.9264 1.00000
140 -3.9111 1.00000
141 -3.9044 1.00000
142 -3.8996 1.00000
143 -3.8651 1.00000
144 -3.8389 1.00000
145 -3.8056 1.00000
146 -3.7418 1.00000
147 -3.7405 1.00000
148 -3.7266 1.00000
149 -3.7254 1.00000
150 -3.7154 1.00000
151 -3.7095 1.00000
152 -3.6856 1.00000
153 -3.6557 1.00000
154 -3.6395 1.00000
155 -3.6257 1.00000
156 -3.6017 1.00000
157 -3.5965 1.00000
158 -3.5753 1.00000
159 -3.5639 1.00000
160 -3.5315 1.00000
161 -3.5221 1.00000
162 -3.5167 1.00000
163 -3.5142 1.00000
164 -3.5070 1.00000
165 -3.5027 1.00000
166 -3.4700 1.00000
167 -3.4590 1.00000
168 -3.4541 1.00000
169 -3.4221 1.00000
170 -3.4002 1.00000
171 -3.3944 1.00000
172 -3.3832 1.00000
173 -3.3681 1.00000
174 -3.3568 1.00000
175 -3.3511 1.00000
176 -3.3396 1.00000
177 -3.3294 1.00000
178 -3.3165 1.00000
179 -3.3130 1.00000
180 -3.2953 1.00000
181 -3.2655 1.00000
182 -3.2390 1.00000
183 -3.2324 1.00000
184 -3.2168 1.00000
185 -3.2073 1.00000
186 -3.1998 1.00000
187 -3.1957 1.00000
188 -3.1830 1.00000
189 -3.1701 1.00000
190 -3.1576 1.00000
191 -3.1550 1.00000
192 -3.1508 1.00000
193 -3.1462 1.00000
194 -3.1294 1.00000
195 -3.1211 1.00000
196 -3.1131 1.00000
197 -3.1068 1.00000
198 -3.0504 1.00000
199 -3.0382 1.00000
200 -2.9759 1.00000
201 -2.9518 1.00000
202 -2.9222 1.00000
203 -2.8941 1.00000
204 -2.8669 1.00000
205 -2.8578 1.00000
206 -2.8469 1.00000
207 -2.8327 1.00000
208 -2.8027 1.00000
209 -2.7685 1.00000
210 -2.7385 1.00000
211 -2.7325 1.00000
212 -2.7274 1.00000
213 -2.7109 1.00000
214 -2.6640 1.00000
215 -2.5987 1.00000
216 -2.5757 1.00000
217 -2.5641 1.00000
218 -2.5578 1.00000
219 -2.5421 1.00000
220 -2.5177 1.00000
221 -2.4744 1.00000
222 -2.4033 1.00000
223 -2.3962 1.00000
224 -2.3948 1.00000
225 -2.3906 1.00000
226 -2.3870 1.00000
227 -2.3837 1.00000
228 -2.3777 1.00000
229 -2.3608 1.00000
230 -2.3566 1.00000
231 -2.3492 1.00000
232 -2.3476 1.00000
233 -2.3185 1.00000
234 -2.2981 1.00000
235 -2.2837 1.00000
236 -2.2780 1.00000
237 -2.2543 1.00000
238 -2.1924 1.00000
239 -2.1902 1.00000
240 -2.1739 1.00000
241 -2.1678 1.00000
242 -2.1311 1.00000
243 -2.1225 1.00000
244 -2.1000 1.00000
245 -2.0495 1.00000
246 -2.0092 1.00000
247 -1.9840 1.00000
248 -1.9616 1.00000
249 -1.9474 1.00000
250 -1.9357 1.00000
251 -1.9184 1.00000
252 -1.9099 1.00000
253 -1.8272 1.00000
254 -1.8201 1.00000
255 -1.8028 1.00000
256 -1.7743 1.00000
257 -1.7293 1.00000
258 -1.7267 1.00000
259 -1.6410 1.00000
260 -1.6228 1.00000
261 -1.6181 1.00000
262 -1.5959 1.00000
263 -1.5925 1.00000
264 -1.5778 1.00000
265 -1.5748 1.00000
266 -1.5317 1.00000
267 -1.5222 1.00000
268 -1.4510 1.00000
269 -1.4334 1.00000
270 -1.4145 1.00000
271 -1.4108 1.00000
272 -1.4071 1.00000
273 -1.3942 1.00000
274 -1.3624 1.00000
275 -1.3505 1.00000
276 -1.3352 1.00000
277 -1.3293 1.00000
278 -1.3252 1.00000
279 -1.3207 1.00000
280 -1.3110 1.00000
281 -1.2892 1.00000
282 -1.2818 1.00000
283 -1.2733 1.00000
284 -1.2408 1.00000
285 -1.2289 1.00000
286 -1.2048 1.00000
287 -1.1958 1.00000
288 -1.1722 1.00000
289 -1.1606 1.00000
290 -1.1234 1.00000
291 -1.1187 1.00000
292 -1.0777 1.00000
293 -1.0602 1.00000
294 -1.0587 1.00000
295 -1.0559 1.00000
296 -1.0456 1.00000
297 -1.0203 1.00000
298 -0.8991 1.00000
299 -0.8931 1.00000
300 -0.8592 1.00000
301 -0.8437 1.00000
302 -0.8358 1.00000
303 -0.8296 1.00000
304 -0.8055 1.00000
305 -0.7833 1.00000
306 -0.7734 1.00000
307 -0.7274 1.00000
308 -0.7175 1.00000
309 -0.7002 1.00000
310 -0.6687 1.00000
311 -0.6547 1.00000
312 -0.6518 1.00000
313 -0.6431 1.00000
314 -0.6022 1.00000
315 -0.5906 1.00000
316 -0.5867 1.00000
317 -0.5434 1.00000
318 -0.5388 1.00000
319 -0.5302 1.00000
320 -0.5229 1.00000
321 -0.4748 1.00000
322 -0.4685 1.00000
323 -0.4370 1.00000
324 -0.4344 1.00000
325 -0.4150 1.00000
326 -0.4104 1.00000
327 -0.4073 1.00000
328 -0.3926 1.00001
329 -0.3904 1.00002
330 -0.3606 1.00049
331 -0.3537 1.00094
332 -0.3449 1.00203
333 -0.3433 1.00232
334 -0.3394 1.00317
335 -0.3262 1.00814
336 -0.3170 1.01400
337 -0.2360 0.65895
338 -0.2183 0.36374
339 -0.2136 0.29037
340 -0.2099 0.23673
341 -0.1611 -0.03453
342 -0.1560 -0.03144
343 -0.1504 -0.02673
344 -0.1424 -0.01940
345 -0.1402 -0.01746
346 -0.1369 -0.01481
347 -0.1113 -0.00267
348 -0.1084 -0.00212
349 0.0127 -0.00000
350 0.0442 -0.00000
351 0.0518 -0.00000
352 0.0773 -0.00000
353 0.0805 -0.00000
354 0.1082 -0.00000
355 0.1124 -0.00000
356 0.1234 -0.00000
357 0.3165 -0.00000
358 0.4300 -0.00000
359 0.4507 -0.00000
360 0.4525 -0.00000
361 0.5509 -0.00000
362 0.5843 -0.00000
363 0.6329 -0.00000
364 0.6397 -0.00000
365 0.6905 -0.00000
366 1.2632 0.00000
367 1.3854 0.00000
368 1.3949 0.00000
369 1.4746 0.00000
370 1.5579 0.00000
371 1.6534 0.00000
372 1.6926 0.00000
373 1.7581 0.00000
374 1.7613 0.00000
375 1.8639 0.00000
376 1.9178 0.00000
377 2.0730 0.00000
378 2.0972 0.00000
379 2.2386 0.00000
380 2.2822 0.00000
381 2.3728 0.00000
382 2.7402 0.00000
383 2.7561 0.00000
384 2.7781 0.00000
385 2.8151 0.00000
386 2.9997 0.00000
387 3.0742 0.00000
388 3.3030 0.00000
389 3.3074 0.00000
390 3.3314 0.00000
391 3.3603 0.00000
392 3.7508 0.00000
393 3.7986 0.00000
394 3.9454 0.00000
395 3.9861 0.00000
396 4.0320 0.00000
397 4.0804 0.00000
398 4.1015 0.00000
399 4.2276 0.00000
400 4.2510 0.00000
401 4.5946 0.00000
402 5.0131 0.00000
403 5.0281 0.00000
404 5.0423 0.00000
405 5.0980 0.00000
406 5.2379 0.00000
407 5.2809 0.00000
408 5.3756 0.00000
409 5.3965 0.00000
410 5.4372 0.00000
411 5.4560 0.00000
412 5.5110 0.00000
413 5.5868 0.00000
414 5.7328 0.00000
415 5.7494 0.00000
416 5.8040 0.00000
417 5.8613 0.00000
418 5.9025 0.00000
419 5.9284 0.00000
420 5.9402 0.00000
421 5.9669 0.00000
422 5.9737 0.00000
423 5.9902 0.00000
424 5.9953 0.00000
425 6.0475 0.00000
426 6.0748 0.00000
427 6.1716 0.00000
428 6.2779 0.00000
429 6.3649 0.00000
430 6.4305 0.00000
431 6.4774 0.00000
432 6.5990 0.00000
433 6.6181 0.00000
434 6.6705 0.00000
435 6.7099 0.00000
436 6.7571 0.00000
437 6.7723 0.00000
438 6.8158 0.00000
439 6.8517 0.00000
440 6.8713 0.00000
441 6.9225 0.00000
442 6.9519 0.00000
443 6.9636 0.00000
444 7.0414 0.00000
445 7.0777 0.00000
446 7.1426 0.00000
447 7.2149 0.00000
448 7.4392 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5455 1.00000
2 -21.1802 1.00000
3 -20.7943 1.00000
4 -19.7079 1.00000
5 -12.0174 1.00000
6 -9.5901 1.00000
7 -9.4679 1.00000
8 -8.9013 1.00000
9 -8.6070 1.00000
10 -8.2919 1.00000
11 -8.2899 1.00000
12 -8.2231 1.00000
13 -7.5887 1.00000
14 -7.4028 1.00000
15 -7.4013 1.00000
16 -7.2937 1.00000
17 -7.2662 1.00000
18 -7.0966 1.00000
19 -7.0723 1.00000
20 -7.0641 1.00000
21 -7.0581 1.00000
22 -7.0481 1.00000
23 -6.8868 1.00000
24 -6.8847 1.00000
25 -6.8299 1.00000
26 -6.7295 1.00000
27 -6.7275 1.00000
28 -6.6941 1.00000
29 -6.6711 1.00000
30 -6.6621 1.00000
31 -6.6587 1.00000
32 -6.5617 1.00000
33 -6.5535 1.00000
34 -6.5259 1.00000
35 -6.5052 1.00000
36 -6.4456 1.00000
37 -6.4445 1.00000
38 -6.4290 1.00000
39 -6.3400 1.00000
40 -6.3265 1.00000
41 -6.3258 1.00000
42 -6.3004 1.00000
43 -6.2981 1.00000
44 -6.1918 1.00000
45 -6.1866 1.00000
46 -6.1722 1.00000
47 -6.1320 1.00000
48 -6.0913 1.00000
49 -6.0790 1.00000
50 -6.0199 1.00000
51 -6.0162 1.00000
52 -5.9949 1.00000
53 -5.9867 1.00000
54 -5.9696 1.00000
55 -5.9612 1.00000
56 -5.9466 1.00000
57 -5.9362 1.00000
58 -5.9272 1.00000
59 -5.9246 1.00000
60 -5.9200 1.00000
61 -5.9102 1.00000
62 -5.9076 1.00000
63 -5.9050 1.00000
64 -5.8340 1.00000
65 -5.8260 1.00000
66 -5.7575 1.00000
67 -5.7545 1.00000
68 -5.6929 1.00000
69 -5.6721 1.00000
70 -5.6560 1.00000
71 -5.5877 1.00000
72 -5.5776 1.00000
73 -5.5674 1.00000
74 -5.5646 1.00000
75 -5.4999 1.00000
76 -5.4964 1.00000
77 -5.4152 1.00000
78 -5.3755 1.00000
79 -5.3339 1.00000
80 -5.2587 1.00000
81 -5.2407 1.00000
82 -5.1974 1.00000
83 -5.1937 1.00000
84 -5.1479 1.00000
85 -5.1451 1.00000
86 -5.1099 1.00000
87 -5.0476 1.00000
88 -5.0413 1.00000
89 -5.0219 1.00000
90 -5.0139 1.00000
91 -4.9785 1.00000
92 -4.9750 1.00000
93 -4.9538 1.00000
94 -4.9466 1.00000
95 -4.9072 1.00000
96 -4.8549 1.00000
97 -4.8509 1.00000
98 -4.7959 1.00000
99 -4.7901 1.00000
100 -4.7505 1.00000
101 -4.7472 1.00000
102 -4.7254 1.00000
103 -4.7149 1.00000
104 -4.7134 1.00000
105 -4.6763 1.00000
106 -4.6721 1.00000
107 -4.5993 1.00000
108 -4.5934 1.00000
109 -4.5634 1.00000
110 -4.5622 1.00000
111 -4.5314 1.00000
112 -4.5221 1.00000
113 -4.4803 1.00000
114 -4.4767 1.00000
115 -4.4462 1.00000
116 -4.3675 1.00000
117 -4.3412 1.00000
118 -4.3363 1.00000
119 -4.3123 1.00000
120 -4.2973 1.00000
121 -4.2720 1.00000
122 -4.2364 1.00000
123 -4.2158 1.00000
124 -4.1520 1.00000
125 -4.1390 1.00000
126 -4.1367 1.00000
127 -4.1329 1.00000
128 -4.1017 1.00000
129 -4.0823 1.00000
130 -4.0458 1.00000
131 -4.0400 1.00000
132 -4.0274 1.00000
133 -4.0261 1.00000
134 -4.0198 1.00000
135 -3.9875 1.00000
136 -3.9713 1.00000
137 -3.9555 1.00000
138 -3.9434 1.00000
139 -3.9252 1.00000
140 -3.9060 1.00000
141 -3.9029 1.00000
142 -3.8876 1.00000
143 -3.8580 1.00000
144 -3.8405 1.00000
145 -3.8077 1.00000
146 -3.7423 1.00000
147 -3.7351 1.00000
148 -3.7286 1.00000
149 -3.7245 1.00000
150 -3.7181 1.00000
151 -3.7103 1.00000
152 -3.6847 1.00000
153 -3.6580 1.00000
154 -3.6393 1.00000
155 -3.6282 1.00000
156 -3.5983 1.00000
157 -3.5953 1.00000
158 -3.5757 1.00000
159 -3.5673 1.00000
160 -3.5342 1.00000
161 -3.5201 1.00000
162 -3.5159 1.00000
163 -3.5099 1.00000
164 -3.5044 1.00000
165 -3.4971 1.00000
166 -3.4653 1.00000
167 -3.4596 1.00000
168 -3.4535 1.00000
169 -3.4223 1.00000
170 -3.3986 1.00000
171 -3.3915 1.00000
172 -3.3849 1.00000
173 -3.3593 1.00000
174 -3.3525 1.00000
175 -3.3480 1.00000
176 -3.3361 1.00000
177 -3.3296 1.00000
178 -3.3171 1.00000
179 -3.3114 1.00000
180 -3.2901 1.00000
181 -3.2635 1.00000
182 -3.2347 1.00000
183 -3.2314 1.00000
184 -3.2206 1.00000
185 -3.2111 1.00000
186 -3.1975 1.00000
187 -3.1961 1.00000
188 -3.1800 1.00000
189 -3.1719 1.00000
190 -3.1656 1.00000
191 -3.1590 1.00000
192 -3.1548 1.00000
193 -3.1524 1.00000
194 -3.1330 1.00000
195 -3.1218 1.00000
196 -3.1154 1.00000
197 -3.1070 1.00000
198 -3.0616 1.00000
199 -3.0500 1.00000
200 -2.9653 1.00000
201 -2.9503 1.00000
202 -2.9341 1.00000
203 -2.8880 1.00000
204 -2.8633 1.00000
205 -2.8601 1.00000
206 -2.8445 1.00000
207 -2.8352 1.00000
208 -2.8110 1.00000
209 -2.7555 1.00000
210 -2.7455 1.00000
211 -2.7340 1.00000
212 -2.7262 1.00000
213 -2.7047 1.00000
214 -2.6772 1.00000
215 -2.5941 1.00000
216 -2.5712 1.00000
217 -2.5624 1.00000
218 -2.5549 1.00000
219 -2.5495 1.00000
220 -2.5153 1.00000
221 -2.4905 1.00000
222 -2.4022 1.00000
223 -2.3991 1.00000
224 -2.3940 1.00000
225 -2.3907 1.00000
226 -2.3865 1.00000
227 -2.3819 1.00000
228 -2.3783 1.00000
229 -2.3697 1.00000
230 -2.3562 1.00000
231 -2.3456 1.00000
232 -2.3338 1.00000
233 -2.3164 1.00000
234 -2.2913 1.00000
235 -2.2894 1.00000
236 -2.2773 1.00000
237 -2.2655 1.00000
238 -2.1879 1.00000
239 -2.1830 1.00000
240 -2.1801 1.00000
241 -2.1733 1.00000
242 -2.1320 1.00000
243 -2.1188 1.00000
244 -2.0955 1.00000
245 -2.0298 1.00000
246 -2.0082 1.00000
247 -1.9840 1.00000
248 -1.9686 1.00000
249 -1.9514 1.00000
250 -1.9365 1.00000
251 -1.9170 1.00000
252 -1.9097 1.00000
253 -1.8306 1.00000
254 -1.8205 1.00000
255 -1.8030 1.00000
256 -1.7903 1.00000
257 -1.7290 1.00000
258 -1.7252 1.00000
259 -1.6432 1.00000
260 -1.6227 1.00000
261 -1.6203 1.00000
262 -1.5958 1.00000
263 -1.5886 1.00000
264 -1.5779 1.00000
265 -1.5757 1.00000
266 -1.5321 1.00000
267 -1.5176 1.00000
268 -1.4487 1.00000
269 -1.4333 1.00000
270 -1.4129 1.00000
271 -1.4100 1.00000
272 -1.4017 1.00000
273 -1.3913 1.00000
274 -1.3652 1.00000
275 -1.3521 1.00000
276 -1.3347 1.00000
277 -1.3286 1.00000
278 -1.3263 1.00000
279 -1.3218 1.00000
280 -1.3093 1.00000
281 -1.2891 1.00000
282 -1.2829 1.00000
283 -1.2671 1.00000
284 -1.2537 1.00000
285 -1.2259 1.00000
286 -1.2079 1.00000
287 -1.1966 1.00000
288 -1.1758 1.00000
289 -1.1653 1.00000
290 -1.1242 1.00000
291 -1.1184 1.00000
292 -1.0779 1.00000
293 -1.0608 1.00000
294 -1.0593 1.00000
295 -1.0504 1.00000
296 -1.0454 1.00000
297 -1.0209 1.00000
298 -0.8983 1.00000
299 -0.8918 1.00000
300 -0.8599 1.00000
301 -0.8443 1.00000
302 -0.8362 1.00000
303 -0.8303 1.00000
304 -0.7877 1.00000
305 -0.7822 1.00000
306 -0.7779 1.00000
307 -0.7272 1.00000
308 -0.7174 1.00000
309 -0.7028 1.00000
310 -0.6680 1.00000
311 -0.6568 1.00000
312 -0.6524 1.00000
313 -0.6352 1.00000
314 -0.6026 1.00000
315 -0.5905 1.00000
316 -0.5869 1.00000
317 -0.5469 1.00000
318 -0.5349 1.00000
319 -0.5331 1.00000
320 -0.5194 1.00000
321 -0.4763 1.00000
322 -0.4700 1.00000
323 -0.4404 1.00000
324 -0.4334 1.00000
325 -0.4129 1.00000
326 -0.4103 1.00000
327 -0.4046 1.00000
328 -0.3937 1.00001
329 -0.3896 1.00002
330 -0.3608 1.00048
331 -0.3524 1.00106
332 -0.3483 1.00152
333 -0.3427 1.00244
334 -0.3393 1.00320
335 -0.3301 1.00626
336 -0.3147 1.01582
337 -0.2394 0.71233
338 -0.2202 0.39605
339 -0.2149 0.30992
340 -0.2097 0.23340
341 -0.1624 -0.03503
342 -0.1566 -0.03192
343 -0.1508 -0.02711
344 -0.1453 -0.02205
345 -0.1431 -0.02005
346 -0.1362 -0.01429
347 -0.1106 -0.00253
348 -0.1084 -0.00211
349 0.0129 -0.00000
350 0.0442 -0.00000
351 0.0525 -0.00000
352 0.0815 -0.00000
353 0.0838 -0.00000
354 0.1099 -0.00000
355 0.1140 -0.00000
356 0.1240 -0.00000
357 0.3160 -0.00000
358 0.4302 -0.00000
359 0.4508 -0.00000
360 0.4532 -0.00000
361 0.5524 -0.00000
362 0.5831 -0.00000
363 0.6332 -0.00000
364 0.6441 -0.00000
365 0.6955 -0.00000
366 1.2644 0.00000
367 1.3851 0.00000
368 1.3924 0.00000
369 1.4813 0.00000
370 1.5573 0.00000
371 1.6577 0.00000
372 1.6900 0.00000
373 1.7586 0.00000
374 1.7593 0.00000
375 1.8663 0.00000
376 1.9063 0.00000
377 2.0798 0.00000
378 2.0880 0.00000
379 2.2321 0.00000
380 2.2762 0.00000
381 2.3759 0.00000
382 2.7368 0.00000
383 2.7648 0.00000
384 2.7775 0.00000
385 2.8249 0.00000
386 2.9877 0.00000
387 3.0553 0.00000
388 3.3049 0.00000
389 3.3075 0.00000
390 3.3379 0.00000
391 3.3641 0.00000
392 3.7532 0.00000
393 3.7960 0.00000
394 3.9451 0.00000
395 3.9733 0.00000
396 4.0392 0.00000
397 4.0824 0.00000
398 4.1102 0.00000
399 4.2309 0.00000
400 4.2527 0.00000
401 4.6524 0.00000
402 4.9290 0.00000
403 5.0282 0.00000
404 5.0413 0.00000
405 5.1250 0.00000
406 5.2482 0.00000
407 5.2537 0.00000
408 5.3288 0.00000
409 5.4059 0.00000
410 5.4359 0.00000
411 5.4582 0.00000
412 5.5102 0.00000
413 5.6317 0.00000
414 5.7258 0.00000
415 5.7424 0.00000
416 5.7782 0.00000
417 5.8811 0.00000
418 5.9167 0.00000
419 5.9369 0.00000
420 5.9682 0.00000
421 5.9740 0.00000
422 5.9765 0.00000
423 5.9928 0.00000
424 6.0224 0.00000
425 6.0676 0.00000
426 6.0860 0.00000
427 6.1898 0.00000
428 6.2203 0.00000
429 6.3659 0.00000
430 6.4196 0.00000
431 6.4575 0.00000
432 6.5864 0.00000
433 6.6313 0.00000
434 6.6596 0.00000
435 6.7302 0.00000
436 6.7530 0.00000
437 6.7671 0.00000
438 6.8031 0.00000
439 6.8420 0.00000
440 6.8652 0.00000
441 6.9294 0.00000
442 6.9524 0.00000
443 6.9781 0.00000
444 7.0281 0.00000
445 7.0616 0.00000
446 7.0953 0.00000
447 7.2077 0.00000
448 7.2807 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5455 1.00000
2 -21.1801 1.00000
3 -20.7943 1.00000
4 -19.7079 1.00000
5 -12.0174 1.00000
6 -9.5907 1.00000
7 -9.4677 1.00000
8 -8.9022 1.00000
9 -8.6059 1.00000
10 -8.2918 1.00000
11 -8.2899 1.00000
12 -8.2228 1.00000
13 -7.5887 1.00000
14 -7.4026 1.00000
15 -7.3996 1.00000
16 -7.2880 1.00000
17 -7.2730 1.00000
18 -7.0974 1.00000
19 -7.0727 1.00000
20 -7.0686 1.00000
21 -7.0581 1.00000
22 -7.0500 1.00000
23 -6.8859 1.00000
24 -6.8828 1.00000
25 -6.8297 1.00000
26 -6.7299 1.00000
27 -6.7277 1.00000
28 -6.6925 1.00000
29 -6.6745 1.00000
30 -6.6596 1.00000
31 -6.6558 1.00000
32 -6.5623 1.00000
33 -6.5575 1.00000
34 -6.5189 1.00000
35 -6.5087 1.00000
36 -6.4470 1.00000
37 -6.4443 1.00000
38 -6.4288 1.00000
39 -6.3374 1.00000
40 -6.3294 1.00000
41 -6.3260 1.00000
42 -6.3014 1.00000
43 -6.2984 1.00000
44 -6.1921 1.00000
45 -6.1891 1.00000
46 -6.1722 1.00000
47 -6.1309 1.00000
48 -6.0933 1.00000
49 -6.0775 1.00000
50 -6.0133 1.00000
51 -6.0121 1.00000
52 -5.9950 1.00000
53 -5.9836 1.00000
54 -5.9701 1.00000
55 -5.9620 1.00000
56 -5.9423 1.00000
57 -5.9373 1.00000
58 -5.9261 1.00000
59 -5.9219 1.00000
60 -5.9217 1.00000
61 -5.9098 1.00000
62 -5.9086 1.00000
63 -5.9063 1.00000
64 -5.8332 1.00000
65 -5.8268 1.00000
66 -5.7578 1.00000
67 -5.7543 1.00000
68 -5.6933 1.00000
69 -5.6730 1.00000
70 -5.6565 1.00000
71 -5.5863 1.00000
72 -5.5766 1.00000
73 -5.5676 1.00000
74 -5.5646 1.00000
75 -5.5017 1.00000
76 -5.4992 1.00000
77 -5.4138 1.00000
78 -5.3725 1.00000
79 -5.3374 1.00000
80 -5.2618 1.00000
81 -5.2373 1.00000
82 -5.1984 1.00000
83 -5.1890 1.00000
84 -5.1461 1.00000
85 -5.1421 1.00000
86 -5.1165 1.00000
87 -5.0468 1.00000
88 -5.0368 1.00000
89 -5.0258 1.00000
90 -5.0134 1.00000
91 -4.9821 1.00000
92 -4.9772 1.00000
93 -4.9509 1.00000
94 -4.9439 1.00000
95 -4.9173 1.00000
96 -4.8560 1.00000
97 -4.8494 1.00000
98 -4.7955 1.00000
99 -4.7871 1.00000
100 -4.7510 1.00000
101 -4.7443 1.00000
102 -4.7226 1.00000
103 -4.7161 1.00000
104 -4.7133 1.00000
105 -4.6827 1.00000
106 -4.6766 1.00000
107 -4.5983 1.00000
108 -4.5931 1.00000
109 -4.5704 1.00000
110 -4.5621 1.00000
111 -4.5305 1.00000
112 -4.5207 1.00000
113 -4.4791 1.00000
114 -4.4778 1.00000
115 -4.4422 1.00000
116 -4.3666 1.00000
117 -4.3435 1.00000
118 -4.3380 1.00000
119 -4.3122 1.00000
120 -4.2973 1.00000
121 -4.2606 1.00000
122 -4.2273 1.00000
123 -4.2186 1.00000
124 -4.1579 1.00000
125 -4.1427 1.00000
126 -4.1307 1.00000
127 -4.1197 1.00000
128 -4.1027 1.00000
129 -4.0951 1.00000
130 -4.0416 1.00000
131 -4.0285 1.00000
132 -4.0268 1.00000
133 -4.0157 1.00000
134 -4.0091 1.00000
135 -3.9958 1.00000
136 -3.9636 1.00000
137 -3.9559 1.00000
138 -3.9473 1.00000
139 -3.9312 1.00000
140 -3.9140 1.00000
141 -3.9080 1.00000
142 -3.8969 1.00000
143 -3.8593 1.00000
144 -3.8341 1.00000
145 -3.8138 1.00000
146 -3.7388 1.00000
147 -3.7313 1.00000
148 -3.7294 1.00000
149 -3.7205 1.00000
150 -3.7153 1.00000
151 -3.7091 1.00000
152 -3.6847 1.00000
153 -3.6476 1.00000
154 -3.6391 1.00000
155 -3.6250 1.00000
156 -3.6064 1.00000
157 -3.6034 1.00000
158 -3.5692 1.00000
159 -3.5618 1.00000
160 -3.5365 1.00000
161 -3.5315 1.00000
162 -3.5266 1.00000
163 -3.5159 1.00000
164 -3.5090 1.00000
165 -3.5069 1.00000
166 -3.4804 1.00000
167 -3.4735 1.00000
168 -3.4541 1.00000
169 -3.4157 1.00000
170 -3.4043 1.00000
171 -3.3947 1.00000
172 -3.3789 1.00000
173 -3.3681 1.00000
174 -3.3634 1.00000
175 -3.3562 1.00000
176 -3.3477 1.00000
177 -3.3330 1.00000
178 -3.3217 1.00000
179 -3.3144 1.00000
180 -3.3026 1.00000
181 -3.2604 1.00000
182 -3.2417 1.00000
183 -3.2348 1.00000
184 -3.2238 1.00000
185 -3.2050 1.00000
186 -3.2004 1.00000
187 -3.1957 1.00000
188 -3.1709 1.00000
189 -3.1585 1.00000
190 -3.1567 1.00000
191 -3.1479 1.00000
192 -3.1415 1.00000
193 -3.1334 1.00000
194 -3.1269 1.00000
195 -3.1235 1.00000
196 -3.1141 1.00000
197 -3.1083 1.00000
198 -3.0505 1.00000
199 -3.0374 1.00000
200 -2.9663 1.00000
201 -2.9535 1.00000
202 -2.9427 1.00000
203 -2.8823 1.00000
204 -2.8616 1.00000
205 -2.8590 1.00000
206 -2.8451 1.00000
207 -2.8400 1.00000
208 -2.8036 1.00000
209 -2.7495 1.00000
210 -2.7405 1.00000
211 -2.7377 1.00000
212 -2.7281 1.00000
213 -2.7033 1.00000
214 -2.6769 1.00000
215 -2.5956 1.00000
216 -2.5706 1.00000
217 -2.5654 1.00000
218 -2.5577 1.00000
219 -2.5489 1.00000
220 -2.5184 1.00000
221 -2.4855 1.00000
222 -2.4022 1.00000
223 -2.3987 1.00000
224 -2.3967 1.00000
225 -2.3936 1.00000
226 -2.3869 1.00000
227 -2.3803 1.00000
228 -2.3745 1.00000
229 -2.3702 1.00000
230 -2.3631 1.00000
231 -2.3506 1.00000
232 -2.3329 1.00000
233 -2.3198 1.00000
234 -2.2861 1.00000
235 -2.2830 1.00000
236 -2.2769 1.00000
237 -2.2643 1.00000
238 -2.1950 1.00000
239 -2.1888 1.00000
240 -2.1733 1.00000
241 -2.1702 1.00000
242 -2.1315 1.00000
243 -2.1138 1.00000
244 -2.1008 1.00000
245 -2.0296 1.00000
246 -2.0119 1.00000
247 -1.9799 1.00000
248 -1.9742 1.00000
249 -1.9380 1.00000
250 -1.9296 1.00000
251 -1.9239 1.00000
252 -1.9096 1.00000
253 -1.8270 1.00000
254 -1.8209 1.00000
255 -1.8015 1.00000
256 -1.7907 1.00000
257 -1.7266 1.00000
258 -1.7245 1.00000
259 -1.6358 1.00000
260 -1.6282 1.00000
261 -1.6255 1.00000
262 -1.5962 1.00000
263 -1.5927 1.00000
264 -1.5772 1.00000
265 -1.5715 1.00000
266 -1.5330 1.00000
267 -1.5199 1.00000
268 -1.4474 1.00000
269 -1.4299 1.00000
270 -1.4179 1.00000
271 -1.4112 1.00000
272 -1.4067 1.00000
273 -1.3989 1.00000
274 -1.3559 1.00000
275 -1.3537 1.00000
276 -1.3378 1.00000
277 -1.3276 1.00000
278 -1.3253 1.00000
279 -1.3173 1.00000
280 -1.3122 1.00000
281 -1.2863 1.00000
282 -1.2811 1.00000
283 -1.2732 1.00000
284 -1.2513 1.00000
285 -1.2271 1.00000
286 -1.2119 1.00000
287 -1.1953 1.00000
288 -1.1755 1.00000
289 -1.1560 1.00000
290 -1.1216 1.00000
291 -1.1183 1.00000
292 -1.0734 1.00000
293 -1.0620 1.00000
294 -1.0575 1.00000
295 -1.0518 1.00000
296 -1.0443 1.00000
297 -1.0279 1.00000
298 -0.8977 1.00000
299 -0.8910 1.00000
300 -0.8678 1.00000
301 -0.8486 1.00000
302 -0.8372 1.00000
303 -0.8317 1.00000
304 -0.7942 1.00000
305 -0.7856 1.00000
306 -0.7728 1.00000
307 -0.7294 1.00000
308 -0.7187 1.00000
309 -0.6977 1.00000
310 -0.6695 1.00000
311 -0.6551 1.00000
312 -0.6535 1.00000
313 -0.6358 1.00000
314 -0.6030 1.00000
315 -0.5901 1.00000
316 -0.5874 1.00000
317 -0.5434 1.00000
318 -0.5371 1.00000
319 -0.5306 1.00000
320 -0.5256 1.00000
321 -0.4788 1.00000
322 -0.4698 1.00000
323 -0.4373 1.00000
324 -0.4348 1.00000
325 -0.4163 1.00000
326 -0.4119 1.00000
327 -0.4066 1.00000
328 -0.3980 1.00001
329 -0.3901 1.00002
330 -0.3589 1.00058
331 -0.3537 1.00094
332 -0.3450 1.00201
333 -0.3423 1.00251
334 -0.3300 1.00631
335 -0.3227 1.01011
336 -0.3124 1.01774
337 -0.2296 0.55400
338 -0.2143 0.30168
339 -0.2120 0.26651
340 -0.2041 0.16044
341 -0.1570 -0.03220
342 -0.1521 -0.02828
343 -0.1443 -0.02114
344 -0.1416 -0.01867
345 -0.1392 -0.01665
346 -0.1376 -0.01535
347 -0.1104 -0.00248
348 -0.1085 -0.00212
349 0.0241 -0.00000
350 0.0411 -0.00000
351 0.0522 -0.00000
352 0.0723 -0.00000
353 0.0728 -0.00000
354 0.1050 -0.00000
355 0.1073 -0.00000
356 0.1235 -0.00000
357 0.3151 -0.00000
358 0.4348 -0.00000
359 0.4512 -0.00000
360 0.4516 -0.00000
361 0.5495 -0.00000
362 0.5778 -0.00000
363 0.6332 -0.00000
364 0.6406 -0.00000
365 0.6971 -0.00000
366 1.2644 0.00000
367 1.3899 0.00000
368 1.3950 0.00000
369 1.4781 0.00000
370 1.5388 0.00000
371 1.6558 0.00000
372 1.6961 0.00000
373 1.7581 0.00000
374 1.7599 0.00000
375 1.8594 0.00000
376 1.9307 0.00000
377 2.0830 0.00000
378 2.0853 0.00000
379 2.2570 0.00000
380 2.2659 0.00000
381 2.3550 0.00000
382 2.7382 0.00000
383 2.7636 0.00000
384 2.7902 0.00000
385 2.8041 0.00000
386 2.9868 0.00000
387 3.0514 0.00000
388 3.3035 0.00000
389 3.3102 0.00000
390 3.3304 0.00000
391 3.3634 0.00000
392 3.7604 0.00000
393 3.7943 0.00000
394 3.9306 0.00000
395 3.9904 0.00000
396 4.0292 0.00000
397 4.0828 0.00000
398 4.0907 0.00000
399 4.2300 0.00000
400 4.2568 0.00000
401 4.6385 0.00000
402 4.9518 0.00000
403 5.0110 0.00000
404 5.0421 0.00000
405 5.1226 0.00000
406 5.2427 0.00000
407 5.3061 0.00000
408 5.3417 0.00000
409 5.4051 0.00000
410 5.4451 0.00000
411 5.4732 0.00000
412 5.5102 0.00000
413 5.5859 0.00000
414 5.7203 0.00000
415 5.7400 0.00000
416 5.8225 0.00000
417 5.8397 0.00000
418 5.9058 0.00000
419 5.9221 0.00000
420 5.9452 0.00000
421 5.9708 0.00000
422 5.9755 0.00000
423 5.9856 0.00000
424 6.0158 0.00000
425 6.0501 0.00000
426 6.1124 0.00000
427 6.1610 0.00000
428 6.2208 0.00000
429 6.3796 0.00000
430 6.4454 0.00000
431 6.4904 0.00000
432 6.5832 0.00000
433 6.6299 0.00000
434 6.6781 0.00000
435 6.7265 0.00000
436 6.7588 0.00000
437 6.7789 0.00000
438 6.7899 0.00000
439 6.8198 0.00000
440 6.8626 0.00000
441 6.9153 0.00000
442 6.9404 0.00000
443 6.9653 0.00000
444 6.9905 0.00000
445 7.0727 0.00000
446 7.1268 0.00000
447 7.1759 0.00000
448 7.2706 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5455 1.00000
2 -21.1802 1.00000
3 -20.7944 1.00000
4 -19.7079 1.00000
5 -12.0174 1.00000
6 -9.4802 1.00000
7 -9.1222 1.00000
8 -9.1141 1.00000
9 -9.1103 1.00000
10 -8.6058 1.00000
11 -7.7877 1.00000
12 -7.7780 1.00000
13 -7.7711 1.00000
14 -7.4205 1.00000
15 -7.4191 1.00000
16 -7.4165 1.00000
17 -7.2658 1.00000
18 -6.9569 1.00000
19 -6.9495 1.00000
20 -6.9450 1.00000
21 -6.9401 1.00000
22 -6.9381 1.00000
23 -6.9369 1.00000
24 -6.7389 1.00000
25 -6.6749 1.00000
26 -6.6564 1.00000
27 -6.6479 1.00000
28 -6.6450 1.00000
29 -6.6432 1.00000
30 -6.5911 1.00000
31 -6.5861 1.00000
32 -6.5831 1.00000
33 -6.5815 1.00000
34 -6.5773 1.00000
35 -6.5756 1.00000
36 -6.5742 1.00000
37 -6.5129 1.00000
38 -6.4432 1.00000
39 -6.4382 1.00000
40 -6.4325 1.00000
41 -6.4315 1.00000
42 -6.4281 1.00000
43 -6.4238 1.00000
44 -6.3842 1.00000
45 -6.3804 1.00000
46 -6.3758 1.00000
47 -6.1395 1.00000
48 -6.1385 1.00000
49 -6.1351 1.00000
50 -6.1340 1.00000
51 -6.1318 1.00000
52 -6.1305 1.00000
53 -6.0159 1.00000
54 -6.0094 1.00000
55 -6.0064 1.00000
56 -5.9605 1.00000
57 -5.9427 1.00000
58 -5.9391 1.00000
59 -5.9355 1.00000
60 -5.9329 1.00000
61 -5.9308 1.00000
62 -5.6796 1.00000
63 -5.6576 1.00000
64 -5.6537 1.00000
65 -5.6385 1.00000
66 -5.6369 1.00000
67 -5.6328 1.00000
68 -5.6304 1.00000
69 -5.6292 1.00000
70 -5.6217 1.00000
71 -5.6037 1.00000
72 -5.5942 1.00000
73 -5.5906 1.00000
74 -5.5177 1.00000
75 -5.5013 1.00000
76 -5.4948 1.00000
77 -5.4901 1.00000
78 -5.4882 1.00000
79 -5.4849 1.00000
80 -5.3972 1.00000
81 -5.3682 1.00000
82 -5.3655 1.00000
83 -5.2918 1.00000
84 -5.1522 1.00000
85 -5.1492 1.00000
86 -5.1386 1.00000
87 -5.0281 1.00000
88 -5.0208 1.00000
89 -5.0184 1.00000
90 -5.0140 1.00000
91 -5.0125 1.00000
92 -5.0035 1.00000
93 -4.9927 1.00000
94 -4.9905 1.00000
95 -4.9852 1.00000
96 -4.9795 1.00000
97 -4.9569 1.00000
98 -4.8714 1.00000
99 -4.8697 1.00000
100 -4.8674 1.00000
101 -4.7638 1.00000
102 -4.6858 1.00000
103 -4.6811 1.00000
104 -4.6704 1.00000
105 -4.6668 1.00000
106 -4.6640 1.00000
107 -4.6579 1.00000
108 -4.6462 1.00000
109 -4.5269 1.00000
110 -4.5231 1.00000
111 -4.5206 1.00000
112 -4.4113 1.00000
113 -4.4059 1.00000
114 -4.4005 1.00000
115 -4.3554 1.00000
116 -4.3050 1.00000
117 -4.3026 1.00000
118 -4.2951 1.00000
119 -4.2900 1.00000
120 -4.2869 1.00000
121 -4.2822 1.00000
122 -4.2800 1.00000
123 -4.2749 1.00000
124 -4.2715 1.00000
125 -4.2695 1.00000
126 -4.2577 1.00000
127 -4.2300 1.00000
128 -4.0518 1.00000
129 -3.9997 1.00000
130 -3.9965 1.00000
131 -3.9889 1.00000
132 -3.9699 1.00000
133 -3.9616 1.00000
134 -3.9596 1.00000
135 -3.9541 1.00000
136 -3.9437 1.00000
137 -3.9080 1.00000
138 -3.9004 1.00000
139 -3.8609 1.00000
140 -3.8326 1.00000
141 -3.8288 1.00000
142 -3.8263 1.00000
143 -3.8135 1.00000
144 -3.8112 1.00000
145 -3.8012 1.00000
146 -3.7414 1.00000
147 -3.7240 1.00000
148 -3.7169 1.00000
149 -3.7111 1.00000
150 -3.7101 1.00000
151 -3.7066 1.00000
152 -3.7034 1.00000
153 -3.6905 1.00000
154 -3.6824 1.00000
155 -3.6566 1.00000
156 -3.6469 1.00000
157 -3.6384 1.00000
158 -3.6302 1.00000
159 -3.6269 1.00000
160 -3.6055 1.00000
161 -3.5854 1.00000
162 -3.5702 1.00000
163 -3.5601 1.00000
164 -3.5230 1.00000
165 -3.5094 1.00000
166 -3.5009 1.00000
167 -3.4466 1.00000
168 -3.4342 1.00000
169 -3.4323 1.00000
170 -3.4290 1.00000
171 -3.4231 1.00000
172 -3.4189 1.00000
173 -3.4115 1.00000
174 -3.4093 1.00000
175 -3.4075 1.00000
176 -3.3888 1.00000
177 -3.3773 1.00000
178 -3.3680 1.00000
179 -3.3441 1.00000
180 -3.3360 1.00000
181 -3.3287 1.00000
182 -3.3189 1.00000
183 -3.2873 1.00000
184 -3.2799 1.00000
185 -3.2724 1.00000
186 -3.2547 1.00000
187 -3.2465 1.00000
188 -3.2251 1.00000
189 -3.2068 1.00000
190 -3.1817 1.00000
191 -3.1571 1.00000
192 -3.1167 1.00000
193 -3.1071 1.00000
194 -3.1014 1.00000
195 -3.0979 1.00000
196 -3.0830 1.00000
197 -3.0043 1.00000
198 -2.9907 1.00000
199 -2.9863 1.00000
200 -2.9751 1.00000
201 -2.9655 1.00000
202 -2.9436 1.00000
203 -2.9169 1.00000
204 -2.9134 1.00000
205 -2.8585 1.00000
206 -2.8270 1.00000
207 -2.8061 1.00000
208 -2.8022 1.00000
209 -2.7173 1.00000
210 -2.7043 1.00000
211 -2.6938 1.00000
212 -2.6816 1.00000
213 -2.5447 1.00000
214 -2.4365 1.00000
215 -2.4306 1.00000
216 -2.4134 1.00000
217 -2.3545 1.00000
218 -2.3460 1.00000
219 -2.3429 1.00000
220 -2.3390 1.00000
221 -2.3377 1.00000
222 -2.3340 1.00000
223 -2.3129 1.00000
224 -2.3057 1.00000
225 -2.2989 1.00000
226 -2.2556 1.00000
227 -2.2519 1.00000
228 -2.2396 1.00000
229 -2.2352 1.00000
230 -2.2034 1.00000
231 -2.1963 1.00000
232 -2.1901 1.00000
233 -2.1850 1.00000
234 -2.1828 1.00000
235 -2.1789 1.00000
236 -2.1648 1.00000
237 -2.1566 1.00000
238 -2.1449 1.00000
239 -2.0744 1.00000
240 -2.0690 1.00000
241 -2.0636 1.00000
242 -2.0599 1.00000
243 -2.0527 1.00000
244 -2.0493 1.00000
245 -2.0332 1.00000
246 -2.0173 1.00000
247 -1.9545 1.00000
248 -1.9288 1.00000
249 -1.9254 1.00000
250 -1.9191 1.00000
251 -1.9130 1.00000
252 -1.9066 1.00000
253 -1.8963 1.00000
254 -1.8919 1.00000
255 -1.8831 1.00000
256 -1.8677 1.00000
257 -1.8645 1.00000
258 -1.8296 1.00000
259 -1.8257 1.00000
260 -1.8223 1.00000
261 -1.7910 1.00000
262 -1.6007 1.00000
263 -1.5846 1.00000
264 -1.5279 1.00000
265 -1.4847 1.00000
266 -1.4734 1.00000
267 -1.4656 1.00000
268 -1.4238 1.00000
269 -1.4215 1.00000
270 -1.4162 1.00000
271 -1.4121 1.00000
272 -1.4100 1.00000
273 -1.3932 1.00000
274 -1.3141 1.00000
275 -1.3094 1.00000
276 -1.2969 1.00000
277 -1.2138 1.00000
278 -1.2082 1.00000
279 -1.2059 1.00000
280 -1.2022 1.00000
281 -1.1999 1.00000
282 -1.1978 1.00000
283 -1.1866 1.00000
284 -1.1717 1.00000
285 -1.1464 1.00000
286 -1.0783 1.00000
287 -1.0717 1.00000
288 -1.0556 1.00000
289 -1.0493 1.00000
290 -1.0463 1.00000
291 -1.0413 1.00000
292 -1.0399 1.00000
293 -1.0329 1.00000
294 -1.0301 1.00000
295 -1.0257 1.00000
296 -1.0191 1.00000
297 -1.0072 1.00000
298 -1.0036 1.00000
299 -0.9984 1.00000
300 -0.9919 1.00000
301 -0.9359 1.00000
302 -0.9295 1.00000
303 -0.8913 1.00000
304 -0.8375 1.00000
305 -0.7535 1.00000
306 -0.7468 1.00000
307 -0.7443 1.00000
308 -0.7379 1.00000
309 -0.7319 1.00000
310 -0.7234 1.00000
311 -0.6366 1.00000
312 -0.6326 1.00000
313 -0.6289 1.00000
314 -0.5605 1.00000
315 -0.5568 1.00000
316 -0.5540 1.00000
317 -0.5536 1.00000
318 -0.5482 1.00000
319 -0.5369 1.00000
320 -0.5244 1.00000
321 -0.5182 1.00000
322 -0.5121 1.00000
323 -0.4654 1.00000
324 -0.4548 1.00000
325 -0.4544 1.00000
326 -0.4506 1.00000
327 -0.4485 1.00000
328 -0.4475 1.00000
329 -0.4102 1.00000
330 -0.4052 1.00000
331 -0.4028 1.00000
332 -0.3985 1.00001
333 -0.3944 1.00001
334 -0.3942 1.00001
335 -0.3874 1.00003
336 -0.3846 1.00004
337 -0.3806 1.00006
338 -0.3780 1.00008
339 -0.3722 1.00015
340 -0.3588 1.00058
341 -0.3524 1.00106
342 -0.3341 1.00474
343 -0.2935 1.03368
344 -0.1158 -0.00379
345 -0.1124 -0.00292
346 -0.1071 -0.00189
347 -0.1036 -0.00141
348 -0.0979 -0.00084
349 -0.0929 -0.00052
350 -0.0619 -0.00002
351 -0.0566 -0.00001
352 -0.0542 -0.00001
353 0.2272 -0.00000
354 0.2287 -0.00000
355 0.2355 -0.00000
356 0.2386 -0.00000
357 0.2413 -0.00000
358 0.2442 -0.00000
359 0.4561 -0.00000
360 0.4592 -0.00000
361 0.4657 -0.00000
362 0.4687 -0.00000
363 0.4711 -0.00000
364 0.4737 -0.00000
365 0.5761 -0.00000
366 0.5955 -0.00000
367 0.6182 -0.00000
368 0.9949 -0.00000
369 1.0172 -0.00000
370 1.0916 -0.00000
371 1.4644 0.00000
372 1.4999 0.00000
373 1.5123 0.00000
374 1.5165 0.00000
375 1.5363 0.00000
376 1.5887 0.00000
377 2.2891 0.00000
378 2.5559 0.00000
379 2.5759 0.00000
380 2.6177 0.00000
381 2.6914 0.00000
382 2.7134 0.00000
383 2.7887 0.00000
384 3.0770 0.00000
385 3.0801 0.00000
386 3.0868 0.00000
387 3.5465 0.00000
388 3.5549 0.00000
389 3.5624 0.00000
390 3.7264 0.00000
391 3.7784 0.00000
392 3.7961 0.00000
393 3.8078 0.00000
394 3.8337 0.00000
395 3.8557 0.00000
396 4.0151 0.00000
397 4.0233 0.00000
398 4.0514 0.00000
399 4.4185 0.00000
400 4.4262 0.00000
401 4.4469 0.00000
402 4.6123 0.00000
403 4.6781 0.00000
404 4.7245 0.00000
405 4.7335 0.00000
406 5.0536 0.00000
407 5.1533 0.00000
408 5.2489 0.00000
409 5.3528 0.00000
410 5.3983 0.00000
411 5.4565 0.00000
412 5.4983 0.00000
413 5.6749 0.00000
414 5.7312 0.00000
415 5.7470 0.00000
416 5.7665 0.00000
417 5.8463 0.00000
418 5.8738 0.00000
419 5.9246 0.00000
420 6.0014 0.00000
421 6.0299 0.00000
422 6.0551 0.00000
423 6.1049 0.00000
424 6.2014 0.00000
425 6.2583 0.00000
426 6.3627 0.00000
427 6.3756 0.00000
428 6.4210 0.00000
429 6.4535 0.00000
430 6.4577 0.00000
431 6.4693 0.00000
432 6.4888 0.00000
433 6.5269 0.00000
434 6.5629 0.00000
435 6.6204 0.00000
436 6.6359 0.00000
437 6.7339 0.00000
438 6.8229 0.00000
439 6.8816 0.00000
440 6.9599 0.00000
441 6.9943 0.00000
442 7.0242 0.00000
443 7.2471 0.00000
444 7.3019 0.00000
445 7.3468 0.00000
446 7.4321 0.00000
447 7.4815 0.00000
448 7.5729 0.00000
Fermi energy: -0.2264242740
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5456 1.00000
2 -21.1802 1.00000
3 -20.7943 1.00000
4 -19.7079 1.00000
5 -12.0175 1.00000
6 -9.8287 1.00000
7 -9.4728 1.00000
8 -8.6066 1.00000
9 -8.4621 1.00000
10 -7.9912 1.00000
11 -7.9876 1.00000
12 -7.9862 1.00000
13 -7.9851 1.00000
14 -7.9835 1.00000
15 -7.9787 1.00000
16 -7.3818 1.00000
17 -7.3079 1.00000
18 -7.2402 1.00000
19 -7.0581 1.00000
20 -7.0561 1.00000
21 -7.0530 1.00000
22 -6.9168 1.00000
23 -6.9136 1.00000
24 -6.9132 1.00000
25 -6.9076 1.00000
26 -6.8997 1.00000
27 -6.8956 1.00000
28 -6.8925 1.00000
29 -6.8919 1.00000
30 -6.8899 1.00000
31 -6.6595 1.00000
32 -6.5147 1.00000
33 -6.4528 1.00000
34 -6.4511 1.00000
35 -6.4505 1.00000
36 -6.1752 1.00000
37 -6.1531 1.00000
38 -6.1510 1.00000
39 -6.1474 1.00000
40 -6.1464 1.00000
41 -6.1437 1.00000
42 -6.1433 1.00000
43 -6.1403 1.00000
44 -6.1393 1.00000
45 -6.1381 1.00000
46 -6.1363 1.00000
47 -6.1331 1.00000
48 -6.1326 1.00000
49 -6.1290 1.00000
50 -6.1282 1.00000
51 -6.0482 1.00000
52 -6.0428 1.00000
53 -6.0419 1.00000
54 -5.9874 1.00000
55 -5.9847 1.00000
56 -5.9819 1.00000
57 -5.9797 1.00000
58 -5.9780 1.00000
59 -5.9752 1.00000
60 -5.8292 1.00000
61 -5.7909 1.00000
62 -5.7877 1.00000
63 -5.7844 1.00000
64 -5.7798 1.00000
65 -5.7765 1.00000
66 -5.6672 1.00000
67 -5.6638 1.00000
68 -5.6604 1.00000
69 -5.6588 1.00000
70 -5.6556 1.00000
71 -5.6545 1.00000
72 -5.4014 1.00000
73 -5.3151 1.00000
74 -5.3128 1.00000
75 -5.3106 1.00000
76 -5.3087 1.00000
77 -5.3077 1.00000
78 -5.2897 1.00000
79 -5.2192 1.00000
80 -5.2155 1.00000
81 -5.1800 1.00000
82 -5.1640 1.00000
83 -5.1596 1.00000
84 -5.1492 1.00000
85 -5.1468 1.00000
86 -5.1454 1.00000
87 -5.1324 1.00000
88 -5.1120 1.00000
89 -5.1092 1.00000
90 -5.1063 1.00000
91 -5.1054 1.00000
92 -5.1042 1.00000
93 -5.0849 1.00000
94 -4.7173 1.00000
95 -4.7100 1.00000
96 -4.7039 1.00000
97 -4.6954 1.00000
98 -4.6938 1.00000
99 -4.6898 1.00000
100 -4.6508 1.00000
101 -4.6479 1.00000
102 -4.6443 1.00000
103 -4.6424 1.00000
104 -4.6400 1.00000
105 -4.6376 1.00000
106 -4.6355 1.00000
107 -4.6343 1.00000
108 -4.6335 1.00000
109 -4.6319 1.00000
110 -4.6262 1.00000
111 -4.6094 1.00000
112 -4.5146 1.00000
113 -4.5105 1.00000
114 -4.5061 1.00000
115 -4.5042 1.00000
116 -4.5029 1.00000
117 -4.4996 1.00000
118 -4.3353 1.00000
119 -4.2390 1.00000
120 -4.2224 1.00000
121 -4.2186 1.00000
122 -4.2133 1.00000
123 -4.2054 1.00000
124 -4.2043 1.00000
125 -4.2011 1.00000
126 -4.1969 1.00000
127 -4.1797 1.00000
128 -4.1314 1.00000
129 -4.1284 1.00000
130 -4.1226 1.00000
131 -4.0864 1.00000
132 -4.0693 1.00000
133 -4.0606 1.00000
134 -4.0556 1.00000
135 -4.0515 1.00000
136 -4.0476 1.00000
137 -4.0444 1.00000
138 -3.9766 1.00000
139 -3.9130 1.00000
140 -3.9108 1.00000
141 -3.9095 1.00000
142 -3.9056 1.00000
143 -3.8994 1.00000
144 -3.8966 1.00000
145 -3.8917 1.00000
146 -3.8911 1.00000
147 -3.8518 1.00000
148 -3.7806 1.00000
149 -3.7786 1.00000
150 -3.6825 1.00000
151 -3.6801 1.00000
152 -3.6745 1.00000
153 -3.6738 1.00000
154 -3.6708 1.00000
155 -3.6651 1.00000
156 -3.5884 1.00000
157 -3.5832 1.00000
158 -3.5775 1.00000
159 -3.4662 1.00000
160 -3.4269 1.00000
161 -3.4243 1.00000
162 -3.4207 1.00000
163 -3.4194 1.00000
164 -3.4147 1.00000
165 -3.4068 1.00000
166 -3.3420 1.00000
167 -3.3187 1.00000
168 -3.3180 1.00000
169 -3.3098 1.00000
170 -3.3070 1.00000
171 -3.3025 1.00000
172 -3.2988 1.00000
173 -3.2699 1.00000
174 -3.2644 1.00000
175 -3.2462 1.00000
176 -3.2417 1.00000
177 -3.2325 1.00000
178 -3.2319 1.00000
179 -3.2289 1.00000
180 -3.2254 1.00000
181 -3.2237 1.00000
182 -3.2225 1.00000
183 -3.2209 1.00000
184 -3.2175 1.00000
185 -3.2150 1.00000
186 -3.2135 1.00000
187 -3.2122 1.00000
188 -3.2098 1.00000
189 -3.2055 1.00000
190 -3.2044 1.00000
191 -3.1995 1.00000
192 -3.1978 1.00000
193 -3.1950 1.00000
194 -3.1611 1.00000
195 -3.0981 1.00000
196 -3.0931 1.00000
197 -3.0851 1.00000
198 -3.0792 1.00000
199 -3.0769 1.00000
200 -3.0615 1.00000
201 -3.0491 1.00000
202 -3.0264 1.00000
203 -3.0224 1.00000
204 -3.0131 1.00000
205 -3.0072 1.00000
206 -3.0021 1.00000
207 -2.9594 1.00000
208 -2.9410 1.00000
209 -2.9264 1.00000
210 -2.9222 1.00000
211 -2.9161 1.00000
212 -2.9007 1.00000
213 -2.8949 1.00000
214 -2.8930 1.00000
215 -2.8810 1.00000
216 -2.7115 1.00000
217 -2.6666 1.00000
218 -2.5234 1.00000
219 -2.5217 1.00000
220 -2.5156 1.00000
221 -2.5126 1.00000
222 -2.5094 1.00000
223 -2.5078 1.00000
224 -2.4672 1.00000
225 -2.4581 1.00000
226 -2.4515 1.00000
227 -2.4499 1.00000
228 -2.4494 1.00000
229 -2.4393 1.00000
230 -2.4354 1.00000
231 -2.3976 1.00000
232 -2.3911 1.00000
233 -2.3859 1.00000
234 -2.3335 1.00000
235 -2.3155 1.00000
236 -2.2978 1.00000
237 -2.2507 1.00000
238 -2.2456 1.00000
239 -2.2444 1.00000
240 -2.2403 1.00000
241 -2.2394 1.00000
242 -2.2342 1.00000
243 -2.1634 1.00000
244 -2.1556 1.00000
245 -2.1540 1.00000
246 -2.1441 1.00000
247 -2.1228 1.00000
248 -2.0467 1.00000
249 -1.8758 1.00000
250 -1.8643 1.00000
251 -1.8591 1.00000
252 -1.8547 1.00000
253 -1.8532 1.00000
254 -1.8490 1.00000
255 -1.8154 1.00000
256 -1.7963 1.00000
257 -1.7803 1.00000
258 -1.7773 1.00000
259 -1.7719 1.00000
260 -1.7692 1.00000
261 -1.7677 1.00000
262 -1.7647 1.00000
263 -1.7421 1.00000
264 -1.7410 1.00000
265 -1.7367 1.00000
266 -1.7336 1.00000
267 -1.7327 1.00000
268 -1.7266 1.00000
269 -1.5705 1.00000
270 -1.5648 1.00000
271 -1.5604 1.00000
272 -1.5561 1.00000
273 -1.5524 1.00000
274 -1.5507 1.00000
275 -1.5112 1.00000
276 -1.4953 1.00000
277 -1.4945 1.00000
278 -1.4861 1.00000
279 -1.4838 1.00000
280 -1.4553 1.00000
281 -1.4487 1.00000
282 -1.4406 1.00000
283 -1.4389 1.00000
284 -1.4326 1.00000
285 -1.4218 1.00000
286 -1.4136 1.00000
287 -1.4049 1.00000
288 -1.3098 1.00000
289 -1.2898 1.00000
290 -1.2863 1.00000
291 -1.2815 1.00000
292 -1.2780 1.00000
293 -1.2707 1.00000
294 -1.2668 1.00000
295 -1.1724 1.00000
296 -1.1692 1.00000
297 -1.1652 1.00000
298 -0.9937 1.00000
299 -0.9822 1.00000
300 -0.9640 1.00000
301 -0.7678 1.00000
302 -0.7628 1.00000
303 -0.7597 1.00000
304 -0.7589 1.00000
305 -0.7557 1.00000
306 -0.7547 1.00000
307 -0.6955 1.00000
308 -0.6911 1.00000
309 -0.6213 1.00000
310 -0.5699 1.00000
311 -0.5651 1.00000
312 -0.5592 1.00000
313 -0.5571 1.00000
314 -0.5439 1.00000
315 -0.5087 1.00000
316 -0.4454 1.00000
317 -0.4356 1.00000
318 -0.4127 1.00000
319 -0.3592 1.00056
320 -0.3571 1.00069
321 -0.3556 1.00079
322 -0.2531 0.88745
323 -0.2395 0.71245
324 -0.1959 0.07547
325 -0.1946 0.06462
326 -0.1911 0.03784
327 -0.1891 0.02495
328 -0.1857 0.00652
329 -0.1831 -0.00507
330 -0.1803 -0.01500
331 -0.1798 -0.01674
332 -0.1784 -0.02047
333 -0.1710 -0.03305
334 -0.1694 -0.03426
335 -0.1625 -0.03504
336 -0.1267 -0.00813
337 -0.1257 -0.00762
338 -0.1224 -0.00613
339 0.0129 -0.00000
340 0.0343 -0.00000
341 0.0425 -0.00000
342 0.0517 -0.00000
343 0.0525 -0.00000
344 0.0554 -0.00000
345 0.0560 -0.00000
346 0.0608 -0.00000
347 0.0713 -0.00000
348 0.0742 -0.00000
349 0.0775 -0.00000
350 0.0798 -0.00000
351 0.0825 -0.00000
352 0.0843 -0.00000
353 0.1578 -0.00000
354 0.3590 -0.00000
355 0.3613 -0.00000
356 0.3629 -0.00000
357 0.3865 -0.00000
358 0.3870 -0.00000
359 0.3886 -0.00000
360 0.4463 -0.00000
361 0.7164 -0.00000
362 0.7294 -0.00000
363 0.7503 -0.00000
364 1.8398 0.00000
365 1.8406 0.00000
366 1.8426 0.00000
367 1.8429 0.00000
368 1.8438 0.00000
369 1.8452 0.00000
370 1.9901 0.00000
371 2.1291 0.00000
372 2.1520 0.00000
373 2.1591 0.00000
374 2.1627 0.00000
375 2.1664 0.00000
376 2.1747 0.00000
377 2.2002 0.00000
378 2.2541 0.00000
379 2.3422 0.00000
380 2.3698 0.00000
381 2.3765 0.00000
382 2.3829 0.00000
383 2.3849 0.00000
384 2.4329 0.00000
385 2.4939 0.00000
386 2.5071 0.00000
387 2.5221 0.00000
388 2.5470 0.00000
389 2.8521 0.00000
390 2.8551 0.00000
391 2.8699 0.00000
392 3.4476 0.00000
393 3.4831 0.00000
394 3.4876 0.00000
395 3.5082 0.00000
396 3.5301 0.00000
397 3.5596 0.00000
398 4.3353 0.00000
399 4.4247 0.00000
400 4.4469 0.00000
401 4.4707 0.00000
402 4.5055 0.00000
403 4.5582 0.00000
404 4.7348 0.00000
405 4.8952 0.00000
406 5.1407 0.00000
407 5.2381 0.00000
408 5.3191 0.00000
409 5.3488 0.00000
410 5.3692 0.00000
411 5.3952 0.00000
412 5.4052 0.00000
413 5.5351 0.00000
414 5.6563 0.00000
415 5.7996 0.00000
416 5.8072 0.00000
417 5.8318 0.00000
418 5.9004 0.00000
419 5.9180 0.00000
420 5.9375 0.00000
421 6.0743 0.00000
422 6.2055 0.00000
423 6.2993 0.00000
424 6.3185 0.00000
425 6.3823 0.00000
426 6.3940 0.00000
427 6.4149 0.00000
428 6.4810 0.00000
429 6.5031 0.00000
430 6.5594 0.00000
431 6.7838 0.00000
432 6.8591 0.00000
433 6.8694 0.00000
434 6.9112 0.00000
435 6.9256 0.00000
436 7.0058 0.00000
437 7.1562 0.00000
438 7.2033 0.00000
439 7.3016 0.00000
440 7.3949 0.00000
441 7.4587 0.00000
442 7.4945 0.00000
443 7.5115 0.00000
444 7.5294 0.00000
445 7.5819 0.00000
446 7.5948 0.00000
447 7.6119 0.00000
448 7.6850 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.5455 1.00000
2 -21.1802 1.00000
3 -20.7942 1.00000
4 -19.7078 1.00000
5 -12.0174 1.00000
6 -9.5902 1.00000
7 -9.4680 1.00000
8 -8.9019 1.00000
9 -8.6064 1.00000
10 -8.2918 1.00000
11 -8.2901 1.00000
12 -8.2229 1.00000
13 -7.5892 1.00000
14 -7.4033 1.00000
15 -7.4009 1.00000
16 -7.2873 1.00000
17 -7.2702 1.00000
18 -7.0970 1.00000
19 -7.0726 1.00000
20 -7.0659 1.00000
21 -7.0583 1.00000
22 -7.0496 1.00000
23 -6.8870 1.00000
24 -6.8838 1.00000
25 -6.8301 1.00000
26 -6.7289 1.00000
27 -6.7278 1.00000
28 -6.6926 1.00000
29 -6.6760 1.00000
30 -6.6622 1.00000
31 -6.6577 1.00000
32 -6.5615 1.00000
33 -6.5534 1.00000
34 -6.5234 1.00000
35 -6.5061 1.00000
36 -6.4462 1.00000
37 -6.4439 1.00000
38 -6.4304 1.00000
39 -6.3386 1.00000
40 -6.3284 1.00000
41 -6.3261 1.00000
42 -6.3019 1.00000
43 -6.2978 1.00000
44 -6.1925 1.00000
45 -6.1863 1.00000
46 -6.1769 1.00000
47 -6.1387 1.00000
48 -6.0868 1.00000
49 -6.0790 1.00000
50 -6.0163 1.00000
51 -6.0142 1.00000
52 -5.9897 1.00000
53 -5.9853 1.00000
54 -5.9653 1.00000
55 -5.9615 1.00000
56 -5.9535 1.00000
57 -5.9384 1.00000
58 -5.9263 1.00000
59 -5.9236 1.00000
60 -5.9171 1.00000
61 -5.9115 1.00000
62 -5.9085 1.00000
63 -5.9045 1.00000
64 -5.8284 1.00000
65 -5.8261 1.00000
66 -5.7570 1.00000
67 -5.7535 1.00000
68 -5.7004 1.00000
69 -5.6671 1.00000
70 -5.6572 1.00000
71 -5.5841 1.00000
72 -5.5775 1.00000
73 -5.5672 1.00000
74 -5.5632 1.00000
75 -5.4995 1.00000
76 -5.4969 1.00000
77 -5.4004 1.00000
78 -5.3746 1.00000
79 -5.3406 1.00000
80 -5.2640 1.00000
81 -5.2516 1.00000
82 -5.1984 1.00000
83 -5.1958 1.00000
84 -5.1497 1.00000
85 -5.1372 1.00000
86 -5.1126 1.00000
87 -5.0478 1.00000
88 -5.0401 1.00000
89 -5.0244 1.00000
90 -5.0179 1.00000
91 -4.9815 1.00000
92 -4.9766 1.00000
93 -4.9557 1.00000
94 -4.9389 1.00000
95 -4.9114 1.00000
96 -4.8561 1.00000
97 -4.8520 1.00000
98 -4.7973 1.00000
99 -4.7901 1.00000
100 -4.7509 1.00000
101 -4.7465 1.00000
102 -4.7241 1.00000
103 -4.7187 1.00000
104 -4.7124 1.00000
105 -4.6764 1.00000
106 -4.6735 1.00000
107 -4.5985 1.00000
108 -4.5954 1.00000
109 -4.5694 1.00000
110 -4.5569 1.00000
111 -4.5323 1.00000
112 -4.5258 1.00000
113 -4.4802 1.00000
114 -4.4781 1.00000
115 -4.4438 1.00000
116 -4.3521 1.00000
117 -4.3414 1.00000
118 -4.3400 1.00000
119 -4.3156 1.00000
120 -4.2963 1.00000
121 -4.2769 1.00000
122 -4.2330 1.00000
123 -4.2075 1.00000
124 -4.1525 1.00000
125 -4.1368 1.00000
126 -4.1317 1.00000
127 -4.1308 1.00000
128 -4.1011 1.00000
129 -4.0907 1.00000
130 -4.0556 1.00000
131 -4.0361 1.00000
132 -4.0277 1.00000
133 -4.0254 1.00000
134 -4.0126 1.00000
135 -3.9805 1.00000
136 -3.9645 1.00000
137 -3.9575 1.00000
138 -3.9429 1.00000
139 -3.9265 1.00000
140 -3.9112 1.00000
141 -3.9046 1.00000
142 -3.8997 1.00000
143 -3.8652 1.00000
144 -3.8390 1.00000
145 -3.8056 1.00000
146 -3.7419 1.00000
147 -3.7406 1.00000
148 -3.7267 1.00000
149 -3.7255 1.00000
150 -3.7155 1.00000
151 -3.7096 1.00000
152 -3.6857 1.00000
153 -3.6558 1.00000
154 -3.6397 1.00000
155 -3.6259 1.00000
156 -3.6018 1.00000
157 -3.5966 1.00000
158 -3.5754 1.00000
159 -3.5640 1.00000
160 -3.5316 1.00000
161 -3.5222 1.00000
162 -3.5168 1.00000
163 -3.5143 1.00000
164 -3.5071 1.00000
165 -3.5028 1.00000
166 -3.4702 1.00000
167 -3.4592 1.00000
168 -3.4542 1.00000
169 -3.4222 1.00000
170 -3.4003 1.00000
171 -3.3945 1.00000
172 -3.3833 1.00000
173 -3.3682 1.00000
174 -3.3569 1.00000
175 -3.3512 1.00000
176 -3.3397 1.00000
177 -3.3295 1.00000
178 -3.3167 1.00000
179 -3.3131 1.00000
180 -3.2954 1.00000
181 -3.2656 1.00000
182 -3.2391 1.00000
183 -3.2325 1.00000
184 -3.2169 1.00000
185 -3.2074 1.00000
186 -3.2000 1.00000
187 -3.1958 1.00000
188 -3.1831 1.00000
189 -3.1703 1.00000
190 -3.1577 1.00000
191 -3.1551 1.00000
192 -3.1509 1.00000
193 -3.1463 1.00000
194 -3.1295 1.00000
195 -3.1212 1.00000
196 -3.1132 1.00000
197 -3.1069 1.00000
198 -3.0505 1.00000
199 -3.0383 1.00000
200 -2.9760 1.00000
201 -2.9520 1.00000
202 -2.9223 1.00000
203 -2.8942 1.00000
204 -2.8670 1.00000
205 -2.8579 1.00000
206 -2.8470 1.00000
207 -2.8328 1.00000
208 -2.8028 1.00000
209 -2.7686 1.00000
210 -2.7386 1.00000
211 -2.7326 1.00000
212 -2.7275 1.00000
213 -2.7110 1.00000
214 -2.6641 1.00000
215 -2.5987 1.00000
216 -2.5758 1.00000
217 -2.5642 1.00000
218 -2.5579 1.00000
219 -2.5422 1.00000
220 -2.5178 1.00000
221 -2.4744 1.00000
222 -2.4034 1.00000
223 -2.3963 1.00000
224 -2.3950 1.00000
225 -2.3907 1.00000
226 -2.3872 1.00000
227 -2.3838 1.00000
228 -2.3778 1.00000
229 -2.3609 1.00000
230 -2.3567 1.00000
231 -2.3493 1.00000
232 -2.3477 1.00000
233 -2.3187 1.00000
234 -2.2983 1.00000
235 -2.2838 1.00000
236 -2.2781 1.00000
237 -2.2544 1.00000
238 -2.1925 1.00000
239 -2.1903 1.00000
240 -2.1740 1.00000
241 -2.1679 1.00000
242 -2.1311 1.00000
243 -2.1226 1.00000
244 -2.1001 1.00000
245 -2.0497 1.00000
246 -2.0093 1.00000
247 -1.9841 1.00000
248 -1.9617 1.00000
249 -1.9475 1.00000
250 -1.9358 1.00000
251 -1.9185 1.00000
252 -1.9100 1.00000
253 -1.8273 1.00000
254 -1.8202 1.00000
255 -1.8029 1.00000
256 -1.7744 1.00000
257 -1.7295 1.00000
258 -1.7268 1.00000
259 -1.6411 1.00000
260 -1.6229 1.00000
261 -1.6182 1.00000
262 -1.5960 1.00000
263 -1.5927 1.00000
264 -1.5779 1.00000
265 -1.5750 1.00000
266 -1.5319 1.00000
267 -1.5223 1.00000
268 -1.4511 1.00000
269 -1.4335 1.00000
270 -1.4147 1.00000
271 -1.4109 1.00000
272 -1.4072 1.00000
273 -1.3944 1.00000
274 -1.3626 1.00000
275 -1.3507 1.00000
276 -1.3354 1.00000
277 -1.3294 1.00000
278 -1.3254 1.00000
279 -1.3209 1.00000
280 -1.3112 1.00000
281 -1.2893 1.00000
282 -1.2820 1.00000
283 -1.2734 1.00000
284 -1.2410 1.00000
285 -1.2291 1.00000
286 -1.2049 1.00000
287 -1.1959 1.00000
288 -1.1724 1.00000
289 -1.1608 1.00000
290 -1.1235 1.00000
291 -1.1188 1.00000
292 -1.0778 1.00000
293 -1.0604 1.00000
294 -1.0588 1.00000
295 -1.0560 1.00000
296 -1.0458 1.00000
297 -1.0204 1.00000
298 -0.8993 1.00000
299 -0.8933 1.00000
300 -0.8593 1.00000
301 -0.8439 1.00000
302 -0.8359 1.00000
303 -0.8297 1.00000
304 -0.8056 1.00000
305 -0.7834 1.00000
306 -0.7736 1.00000
307 -0.7275 1.00000
308 -0.7176 1.00000
309 -0.7004 1.00000
310 -0.6689 1.00000
311 -0.6548 1.00000
312 -0.6519 1.00000
313 -0.6432 1.00000
314 -0.6023 1.00000
315 -0.5907 1.00000
316 -0.5869 1.00000
317 -0.5436 1.00000
318 -0.5389 1.00000
319 -0.5304 1.00000
320 -0.5231 1.00000
321 -0.4750 1.00000
322 -0.4687 1.00000
323 -0.4371 1.00000
324 -0.4345 1.00000
325 -0.4151 1.00000
326 -0.4106 1.00000
327 -0.4075 1.00000
328 -0.3928 1.00001
329 -0.3905 1.00002
330 -0.3607 1.00048
331 -0.3539 1.00093
332 -0.3451 1.00201
333 -0.3435 1.00229
334 -0.3396 1.00313
335 -0.3263 1.00804
336 -0.3172 1.01386
337 -0.2362 0.66224
338 -0.2184 0.36634
339 -0.2138 0.29306
340 -0.2101 0.23936
341 -0.1613 -0.03460
342 -0.1562 -0.03158
343 -0.1506 -0.02691
344 -0.1426 -0.01958
345 -0.1403 -0.01762
346 -0.1371 -0.01495
347 -0.1114 -0.00270
348 -0.1086 -0.00214
349 0.0125 -0.00000
350 0.0441 -0.00000
351 0.0517 -0.00000
352 0.0772 -0.00000
353 0.0803 -0.00000
354 0.1080 -0.00000
355 0.1122 -0.00000
356 0.1233 -0.00000
357 0.3164 -0.00000
358 0.4299 -0.00000
359 0.4506 -0.00000
360 0.4523 -0.00000
361 0.5507 -0.00000
362 0.5842 -0.00000
363 0.6328 -0.00000
364 0.6396 -0.00000
365 0.6903 -0.00000
366 1.2630 0.00000
367 1.3853 0.00000
368 1.3948 0.00000
369 1.4744 0.00000
370 1.5578 0.00000
371 1.6533 0.00000
372 1.6925 0.00000
373 1.7580 0.00000
374 1.7611 0.00000
375 1.8637 0.00000
376 1.9176 0.00000
377 2.0730 0.00000
378 2.0971 0.00000
379 2.2386 0.00000
380 2.2822 0.00000
381 2.3731 0.00000
382 2.7401 0.00000
383 2.7560 0.00000
384 2.7781 0.00000
385 2.8151 0.00000
386 2.9996 0.00000
387 3.0741 0.00000
388 3.3029 0.00000
389 3.3073 0.00000
390 3.3313 0.00000
391 3.3602 0.00000
392 3.7507 0.00000
393 3.7985 0.00000
394 3.9453 0.00000
395 3.9860 0.00000
396 4.0319 0.00000
397 4.0804 0.00000
398 4.1015 0.00000
399 4.2276 0.00000
400 4.2509 0.00000
401 4.6120 0.00000
402 5.0260 0.00000
403 5.0366 0.00000
404 5.0620 0.00000
405 5.1006 0.00000
406 5.2383 0.00000
407 5.2927 0.00000
408 5.3904 0.00000
409 5.4063 0.00000
410 5.4347 0.00000
411 5.4612 0.00000
412 5.5178 0.00000
413 5.6111 0.00000
414 5.7339 0.00000
415 5.7675 0.00000
416 5.8585 0.00000
417 5.8876 0.00000
418 5.9194 0.00000
419 5.9522 0.00000
420 5.9696 0.00000
421 5.9746 0.00000
422 5.9913 0.00000
423 6.0284 0.00000
424 6.0429 0.00000
425 6.0668 0.00000
426 6.1084 0.00000
427 6.2616 0.00000
428 6.3203 0.00000
429 6.4591 0.00000
430 6.5226 0.00000
431 6.5886 0.00000
432 6.6384 0.00000
433 6.6669 0.00000
434 6.7172 0.00000
435 6.7598 0.00000
436 6.7752 0.00000
437 6.7805 0.00000
438 6.8258 0.00000
439 6.8338 0.00000
440 6.9232 0.00000
441 6.9457 0.00000
442 6.9626 0.00000
443 7.0785 0.00000
444 7.0937 0.00000
445 7.1715 0.00000
446 7.2614 0.00000
447 7.2969 0.00000
448 7.3625 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5455 1.00000
2 -21.1802 1.00000
3 -20.7943 1.00000
4 -19.7079 1.00000
5 -12.0174 1.00000
6 -9.5901 1.00000
7 -9.4679 1.00000
8 -8.9014 1.00000
9 -8.6070 1.00000
10 -8.2919 1.00000
11 -8.2899 1.00000
12 -8.2231 1.00000
13 -7.5887 1.00000
14 -7.4029 1.00000
15 -7.4014 1.00000
16 -7.2937 1.00000
17 -7.2662 1.00000
18 -7.0966 1.00000
19 -7.0723 1.00000
20 -7.0642 1.00000
21 -7.0582 1.00000
22 -7.0481 1.00000
23 -6.8870 1.00000
24 -6.8848 1.00000
25 -6.8299 1.00000
26 -6.7296 1.00000
27 -6.7276 1.00000
28 -6.6942 1.00000
29 -6.6711 1.00000
30 -6.6622 1.00000
31 -6.6588 1.00000
32 -6.5618 1.00000
33 -6.5536 1.00000
34 -6.5259 1.00000
35 -6.5052 1.00000
36 -6.4457 1.00000
37 -6.4446 1.00000
38 -6.4290 1.00000
39 -6.3402 1.00000
40 -6.3267 1.00000
41 -6.3260 1.00000
42 -6.3005 1.00000
43 -6.2982 1.00000
44 -6.1919 1.00000
45 -6.1867 1.00000
46 -6.1722 1.00000
47 -6.1320 1.00000
48 -6.0914 1.00000
49 -6.0791 1.00000
50 -6.0200 1.00000
51 -6.0163 1.00000
52 -5.9950 1.00000
53 -5.9868 1.00000
54 -5.9697 1.00000
55 -5.9613 1.00000
56 -5.9467 1.00000
57 -5.9362 1.00000
58 -5.9273 1.00000
59 -5.9247 1.00000
60 -5.9201 1.00000
61 -5.9103 1.00000
62 -5.9077 1.00000
63 -5.9051 1.00000
64 -5.8341 1.00000
65 -5.8261 1.00000
66 -5.7576 1.00000
67 -5.7546 1.00000
68 -5.6929 1.00000
69 -5.6722 1.00000
70 -5.6562 1.00000
71 -5.5878 1.00000
72 -5.5777 1.00000
73 -5.5675 1.00000
74 -5.5647 1.00000
75 -5.5000 1.00000
76 -5.4966 1.00000
77 -5.4153 1.00000
78 -5.3756 1.00000
79 -5.3340 1.00000
80 -5.2588 1.00000
81 -5.2408 1.00000
82 -5.1975 1.00000
83 -5.1938 1.00000
84 -5.1480 1.00000
85 -5.1452 1.00000
86 -5.1100 1.00000
87 -5.0477 1.00000
88 -5.0414 1.00000
89 -5.0220 1.00000
90 -5.0140 1.00000
91 -4.9787 1.00000
92 -4.9751 1.00000
93 -4.9539 1.00000
94 -4.9467 1.00000
95 -4.9073 1.00000
96 -4.8550 1.00000
97 -4.8510 1.00000
98 -4.7960 1.00000
99 -4.7902 1.00000
100 -4.7506 1.00000
101 -4.7473 1.00000
102 -4.7256 1.00000
103 -4.7150 1.00000
104 -4.7135 1.00000
105 -4.6765 1.00000
106 -4.6722 1.00000
107 -4.5994 1.00000
108 -4.5935 1.00000
109 -4.5636 1.00000
110 -4.5623 1.00000
111 -4.5315 1.00000
112 -4.5222 1.00000
113 -4.4804 1.00000
114 -4.4768 1.00000
115 -4.4464 1.00000
116 -4.3676 1.00000
117 -4.3413 1.00000
118 -4.3364 1.00000
119 -4.3124 1.00000
120 -4.2974 1.00000
121 -4.2720 1.00000
122 -4.2365 1.00000
123 -4.2159 1.00000
124 -4.1521 1.00000
125 -4.1391 1.00000
126 -4.1368 1.00000
127 -4.1330 1.00000
128 -4.1018 1.00000
129 -4.0824 1.00000
130 -4.0459 1.00000
131 -4.0401 1.00000
132 -4.0276 1.00000
133 -4.0262 1.00000
134 -4.0200 1.00000
135 -3.9876 1.00000
136 -3.9714 1.00000
137 -3.9556 1.00000
138 -3.9435 1.00000
139 -3.9254 1.00000
140 -3.9061 1.00000
141 -3.9030 1.00000
142 -3.8877 1.00000
143 -3.8581 1.00000
144 -3.8406 1.00000
145 -3.8078 1.00000
146 -3.7424 1.00000
147 -3.7352 1.00000
148 -3.7287 1.00000
149 -3.7246 1.00000
150 -3.7182 1.00000
151 -3.7104 1.00000
152 -3.6847 1.00000
153 -3.6581 1.00000
154 -3.6395 1.00000
155 -3.6283 1.00000
156 -3.5984 1.00000
157 -3.5954 1.00000
158 -3.5759 1.00000
159 -3.5675 1.00000
160 -3.5343 1.00000
161 -3.5202 1.00000
162 -3.5160 1.00000
163 -3.5100 1.00000
164 -3.5045 1.00000
165 -3.4973 1.00000
166 -3.4655 1.00000
167 -3.4597 1.00000
168 -3.4536 1.00000
169 -3.4223 1.00000
170 -3.3987 1.00000
171 -3.3916 1.00000
172 -3.3851 1.00000
173 -3.3594 1.00000
174 -3.3526 1.00000
175 -3.3481 1.00000
176 -3.3363 1.00000
177 -3.3297 1.00000
178 -3.3172 1.00000
179 -3.3116 1.00000
180 -3.2902 1.00000
181 -3.2636 1.00000
182 -3.2348 1.00000
183 -3.2314 1.00000
184 -3.2206 1.00000
185 -3.2112 1.00000
186 -3.1976 1.00000
187 -3.1962 1.00000
188 -3.1801 1.00000
189 -3.1720 1.00000
190 -3.1657 1.00000
191 -3.1591 1.00000
192 -3.1549 1.00000
193 -3.1525 1.00000
194 -3.1331 1.00000
195 -3.1219 1.00000
196 -3.1155 1.00000
197 -3.1071 1.00000
198 -3.0617 1.00000
199 -3.0501 1.00000
200 -2.9654 1.00000
201 -2.9504 1.00000
202 -2.9342 1.00000
203 -2.8881 1.00000
204 -2.8635 1.00000
205 -2.8602 1.00000
206 -2.8446 1.00000
207 -2.8354 1.00000
208 -2.8111 1.00000
209 -2.7556 1.00000
210 -2.7456 1.00000
211 -2.7341 1.00000
212 -2.7263 1.00000
213 -2.7048 1.00000
214 -2.6773 1.00000
215 -2.5942 1.00000
216 -2.5713 1.00000
217 -2.5625 1.00000
218 -2.5550 1.00000
219 -2.5496 1.00000
220 -2.5154 1.00000
221 -2.4906 1.00000
222 -2.4023 1.00000
223 -2.3993 1.00000
224 -2.3942 1.00000
225 -2.3908 1.00000
226 -2.3866 1.00000
227 -2.3820 1.00000
228 -2.3784 1.00000
229 -2.3698 1.00000
230 -2.3564 1.00000
231 -2.3457 1.00000
232 -2.3339 1.00000
233 -2.3166 1.00000
234 -2.2914 1.00000
235 -2.2895 1.00000
236 -2.2775 1.00000
237 -2.2657 1.00000
238 -2.1880 1.00000
239 -2.1831 1.00000
240 -2.1802 1.00000
241 -2.1734 1.00000
242 -2.1321 1.00000
243 -2.1190 1.00000
244 -2.0956 1.00000
245 -2.0299 1.00000
246 -2.0083 1.00000
247 -1.9841 1.00000
248 -1.9688 1.00000
249 -1.9515 1.00000
250 -1.9367 1.00000
251 -1.9171 1.00000
252 -1.9099 1.00000
253 -1.8307 1.00000
254 -1.8206 1.00000
255 -1.8031 1.00000
256 -1.7904 1.00000
257 -1.7291 1.00000
258 -1.7254 1.00000
259 -1.6434 1.00000
260 -1.6229 1.00000
261 -1.6204 1.00000
262 -1.5960 1.00000
263 -1.5887 1.00000
264 -1.5780 1.00000
265 -1.5758 1.00000
266 -1.5323 1.00000
267 -1.5178 1.00000
268 -1.4489 1.00000
269 -1.4335 1.00000
270 -1.4131 1.00000
271 -1.4101 1.00000
272 -1.4018 1.00000
273 -1.3914 1.00000
274 -1.3654 1.00000
275 -1.3523 1.00000
276 -1.3349 1.00000
277 -1.3288 1.00000
278 -1.3265 1.00000
279 -1.3219 1.00000
280 -1.3094 1.00000
281 -1.2892 1.00000
282 -1.2830 1.00000
283 -1.2672 1.00000
284 -1.2539 1.00000
285 -1.2260 1.00000
286 -1.2081 1.00000
287 -1.1967 1.00000
288 -1.1759 1.00000
289 -1.1654 1.00000
290 -1.1243 1.00000
291 -1.1185 1.00000
292 -1.0780 1.00000
293 -1.0609 1.00000
294 -1.0594 1.00000
295 -1.0505 1.00000
296 -1.0456 1.00000
297 -1.0210 1.00000
298 -0.8985 1.00000
299 -0.8919 1.00000
300 -0.8600 1.00000
301 -0.8444 1.00000
302 -0.8363 1.00000
303 -0.8304 1.00000
304 -0.7878 1.00000
305 -0.7823 1.00000
306 -0.7780 1.00000
307 -0.7274 1.00000
308 -0.7175 1.00000
309 -0.7030 1.00000
310 -0.6682 1.00000
311 -0.6569 1.00000
312 -0.6525 1.00000
313 -0.6353 1.00000
314 -0.6028 1.00000
315 -0.5906 1.00000
316 -0.5870 1.00000
317 -0.5471 1.00000
318 -0.5351 1.00000
319 -0.5333 1.00000
320 -0.5196 1.00000
321 -0.4764 1.00000
322 -0.4702 1.00000
323 -0.4405 1.00000
324 -0.4336 1.00000
325 -0.4131 1.00000
326 -0.4104 1.00000
327 -0.4048 1.00000
328 -0.3939 1.00001
329 -0.3898 1.00002
330 -0.3610 1.00047
331 -0.3526 1.00104
332 -0.3485 1.00150
333 -0.3428 1.00242
334 -0.3394 1.00317
335 -0.3303 1.00618
336 -0.3148 1.01568
337 -0.2397 0.71544
338 -0.2204 0.39877
339 -0.2151 0.31293
340 -0.2098 0.23572
341 -0.1626 -0.03508
342 -0.1568 -0.03205
343 -0.1510 -0.02728
344 -0.1455 -0.02222
345 -0.1433 -0.02023
346 -0.1364 -0.01443
347 -0.1107 -0.00256
348 -0.1085 -0.00214
349 0.0127 -0.00000
350 0.0440 -0.00000
351 0.0524 -0.00000
352 0.0813 -0.00000
353 0.0836 -0.00000
354 0.1098 -0.00000
355 0.1138 -0.00000
356 0.1239 -0.00000
357 0.3159 -0.00000
358 0.4301 -0.00000
359 0.4507 -0.00000
360 0.4530 -0.00000
361 0.5522 -0.00000
362 0.5830 -0.00000
363 0.6331 -0.00000
364 0.6440 -0.00000
365 0.6953 -0.00000
366 1.2643 0.00000
367 1.3850 0.00000
368 1.3923 0.00000
369 1.4811 0.00000
370 1.5572 0.00000
371 1.6576 0.00000
372 1.6899 0.00000
373 1.7585 0.00000
374 1.7592 0.00000
375 1.8661 0.00000
376 1.9062 0.00000
377 2.0797 0.00000
378 2.0879 0.00000
379 2.2321 0.00000
380 2.2761 0.00000
381 2.3762 0.00000
382 2.7367 0.00000
383 2.7647 0.00000
384 2.7774 0.00000
385 2.8248 0.00000
386 2.9875 0.00000
387 3.0552 0.00000
388 3.3048 0.00000
389 3.3074 0.00000
390 3.3379 0.00000
391 3.3640 0.00000
392 3.7531 0.00000
393 3.7958 0.00000
394 3.9450 0.00000
395 3.9733 0.00000
396 4.0390 0.00000
397 4.0823 0.00000
398 4.1101 0.00000
399 4.2308 0.00000
400 4.2527 0.00000
401 4.6676 0.00000
402 4.9644 0.00000
403 5.0285 0.00000
404 5.0413 0.00000
405 5.1313 0.00000
406 5.2514 0.00000
407 5.2762 0.00000
408 5.3406 0.00000
409 5.4088 0.00000
410 5.4394 0.00000
411 5.4591 0.00000
412 5.5164 0.00000
413 5.6688 0.00000
414 5.7303 0.00000
415 5.7455 0.00000
416 5.8428 0.00000
417 5.9108 0.00000
418 5.9289 0.00000
419 5.9492 0.00000
420 5.9738 0.00000
421 5.9745 0.00000
422 5.9814 0.00000
423 6.0387 0.00000
424 6.0770 0.00000
425 6.0907 0.00000
426 6.1482 0.00000
427 6.2050 0.00000
428 6.3221 0.00000
429 6.4687 0.00000
430 6.5349 0.00000
431 6.5685 0.00000
432 6.6223 0.00000
433 6.6694 0.00000
434 6.7254 0.00000
435 6.7470 0.00000
436 6.7674 0.00000
437 6.7952 0.00000
438 6.8331 0.00000
439 6.8568 0.00000
440 6.8915 0.00000
441 6.9296 0.00000
442 6.9553 0.00000
443 7.0825 0.00000
444 7.1193 0.00000
445 7.2448 0.00000
446 7.2626 0.00000
447 7.3270 0.00000
448 8.2135 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5455 1.00000
2 -21.1801 1.00000
3 -20.7943 1.00000
4 -19.7079 1.00000
5 -12.0174 1.00000
6 -9.5907 1.00000
7 -9.4677 1.00000
8 -8.9022 1.00000
9 -8.6058 1.00000
10 -8.2918 1.00000
11 -8.2899 1.00000
12 -8.2228 1.00000
13 -7.5887 1.00000
14 -7.4026 1.00000
15 -7.3997 1.00000
16 -7.2880 1.00000
17 -7.2730 1.00000
18 -7.0974 1.00000
19 -7.0728 1.00000
20 -7.0687 1.00000
21 -7.0581 1.00000
22 -7.0500 1.00000
23 -6.8860 1.00000
24 -6.8829 1.00000
25 -6.8298 1.00000
26 -6.7299 1.00000
27 -6.7277 1.00000
28 -6.6926 1.00000
29 -6.6746 1.00000
30 -6.6596 1.00000
31 -6.6558 1.00000
32 -6.5624 1.00000
33 -6.5575 1.00000
34 -6.5190 1.00000
35 -6.5087 1.00000
36 -6.4471 1.00000
37 -6.4444 1.00000
38 -6.4288 1.00000
39 -6.3375 1.00000
40 -6.3295 1.00000
41 -6.3262 1.00000
42 -6.3015 1.00000
43 -6.2985 1.00000
44 -6.1922 1.00000
45 -6.1892 1.00000
46 -6.1723 1.00000
47 -6.1309 1.00000
48 -6.0933 1.00000
49 -6.0776 1.00000
50 -6.0134 1.00000
51 -6.0122 1.00000
52 -5.9951 1.00000
53 -5.9837 1.00000
54 -5.9702 1.00000
55 -5.9620 1.00000
56 -5.9425 1.00000
57 -5.9374 1.00000
58 -5.9262 1.00000
59 -5.9220 1.00000
60 -5.9218 1.00000
61 -5.9099 1.00000
62 -5.9087 1.00000
63 -5.9064 1.00000
64 -5.8333 1.00000
65 -5.8268 1.00000
66 -5.7578 1.00000
67 -5.7543 1.00000
68 -5.6934 1.00000
69 -5.6732 1.00000
70 -5.6567 1.00000
71 -5.5864 1.00000
72 -5.5768 1.00000
73 -5.5677 1.00000
74 -5.5647 1.00000
75 -5.5018 1.00000
76 -5.4993 1.00000
77 -5.4138 1.00000
78 -5.3725 1.00000
79 -5.3375 1.00000
80 -5.2619 1.00000
81 -5.2374 1.00000
82 -5.1985 1.00000
83 -5.1892 1.00000
84 -5.1462 1.00000
85 -5.1422 1.00000
86 -5.1166 1.00000
87 -5.0469 1.00000
88 -5.0369 1.00000
89 -5.0259 1.00000
90 -5.0136 1.00000
91 -4.9822 1.00000
92 -4.9773 1.00000
93 -4.9510 1.00000
94 -4.9440 1.00000
95 -4.9174 1.00000
96 -4.8561 1.00000
97 -4.8495 1.00000
98 -4.7956 1.00000
99 -4.7872 1.00000
100 -4.7511 1.00000
101 -4.7444 1.00000
102 -4.7228 1.00000
103 -4.7162 1.00000
104 -4.7135 1.00000
105 -4.6829 1.00000
106 -4.6767 1.00000
107 -4.5984 1.00000
108 -4.5932 1.00000
109 -4.5706 1.00000
110 -4.5622 1.00000
111 -4.5305 1.00000
112 -4.5208 1.00000
113 -4.4792 1.00000
114 -4.4779 1.00000
115 -4.4423 1.00000
116 -4.3667 1.00000
117 -4.3436 1.00000
118 -4.3382 1.00000
119 -4.3123 1.00000
120 -4.2974 1.00000
121 -4.2607 1.00000
122 -4.2275 1.00000
123 -4.2187 1.00000
124 -4.1580 1.00000
125 -4.1428 1.00000
126 -4.1309 1.00000
127 -4.1198 1.00000
128 -4.1028 1.00000
129 -4.0952 1.00000
130 -4.0417 1.00000
131 -4.0286 1.00000
132 -4.0269 1.00000
133 -4.0158 1.00000
134 -4.0092 1.00000
135 -3.9959 1.00000
136 -3.9637 1.00000
137 -3.9560 1.00000
138 -3.9474 1.00000
139 -3.9313 1.00000
140 -3.9141 1.00000
141 -3.9081 1.00000
142 -3.8970 1.00000
143 -3.8594 1.00000
144 -3.8342 1.00000
145 -3.8139 1.00000
146 -3.7389 1.00000
147 -3.7314 1.00000
148 -3.7295 1.00000
149 -3.7206 1.00000
150 -3.7154 1.00000
151 -3.7092 1.00000
152 -3.6848 1.00000
153 -3.6477 1.00000
154 -3.6393 1.00000
155 -3.6252 1.00000
156 -3.6065 1.00000
157 -3.6035 1.00000
158 -3.5693 1.00000
159 -3.5620 1.00000
160 -3.5366 1.00000
161 -3.5316 1.00000
162 -3.5267 1.00000
163 -3.5160 1.00000
164 -3.5091 1.00000
165 -3.5070 1.00000
166 -3.4805 1.00000
167 -3.4737 1.00000
168 -3.4542 1.00000
169 -3.4158 1.00000
170 -3.4044 1.00000
171 -3.3948 1.00000
172 -3.3791 1.00000
173 -3.3683 1.00000
174 -3.3635 1.00000
175 -3.3563 1.00000
176 -3.3478 1.00000
177 -3.3331 1.00000
178 -3.3219 1.00000
179 -3.3145 1.00000
180 -3.3027 1.00000
181 -3.2605 1.00000
182 -3.2418 1.00000
183 -3.2349 1.00000
184 -3.2239 1.00000
185 -3.2051 1.00000
186 -3.2005 1.00000
187 -3.1958 1.00000
188 -3.1710 1.00000
189 -3.1586 1.00000
190 -3.1568 1.00000
191 -3.1481 1.00000
192 -3.1416 1.00000
193 -3.1336 1.00000
194 -3.1270 1.00000
195 -3.1236 1.00000
196 -3.1142 1.00000
197 -3.1084 1.00000
198 -3.0506 1.00000
199 -3.0375 1.00000
200 -2.9664 1.00000
201 -2.9537 1.00000
202 -2.9428 1.00000
203 -2.8824 1.00000
204 -2.8617 1.00000
205 -2.8591 1.00000
206 -2.8452 1.00000
207 -2.8402 1.00000
208 -2.8037 1.00000
209 -2.7496 1.00000
210 -2.7406 1.00000
211 -2.7378 1.00000
212 -2.7283 1.00000
213 -2.7034 1.00000
214 -2.6769 1.00000
215 -2.5957 1.00000
216 -2.5708 1.00000
217 -2.5655 1.00000
218 -2.5578 1.00000
219 -2.5489 1.00000
220 -2.5185 1.00000
221 -2.4856 1.00000
222 -2.4023 1.00000
223 -2.3988 1.00000
224 -2.3969 1.00000
225 -2.3937 1.00000
226 -2.3871 1.00000
227 -2.3805 1.00000
228 -2.3746 1.00000
229 -2.3703 1.00000
230 -2.3633 1.00000
231 -2.3508 1.00000
232 -2.3330 1.00000
233 -2.3200 1.00000
234 -2.2863 1.00000
235 -2.2831 1.00000
236 -2.2771 1.00000
237 -2.2645 1.00000
238 -2.1951 1.00000
239 -2.1889 1.00000
240 -2.1735 1.00000
241 -2.1703 1.00000
242 -2.1316 1.00000
243 -2.1139 1.00000
244 -2.1009 1.00000
245 -2.0297 1.00000
246 -2.0120 1.00000
247 -1.9800 1.00000
248 -1.9743 1.00000
249 -1.9382 1.00000
250 -1.9298 1.00000
251 -1.9241 1.00000
252 -1.9098 1.00000
253 -1.8272 1.00000
254 -1.8210 1.00000
255 -1.8016 1.00000
256 -1.7908 1.00000
257 -1.7268 1.00000
258 -1.7247 1.00000
259 -1.6360 1.00000
260 -1.6284 1.00000
261 -1.6257 1.00000
262 -1.5963 1.00000
263 -1.5928 1.00000
264 -1.5773 1.00000
265 -1.5716 1.00000
266 -1.5332 1.00000
267 -1.5200 1.00000
268 -1.4475 1.00000
269 -1.4301 1.00000
270 -1.4181 1.00000
271 -1.4114 1.00000
272 -1.4069 1.00000
273 -1.3991 1.00000
274 -1.3560 1.00000
275 -1.3538 1.00000
276 -1.3379 1.00000
277 -1.3278 1.00000
278 -1.3254 1.00000
279 -1.3174 1.00000
280 -1.3124 1.00000
281 -1.2864 1.00000
282 -1.2812 1.00000
283 -1.2733 1.00000
284 -1.2515 1.00000
285 -1.2273 1.00000
286 -1.2121 1.00000
287 -1.1954 1.00000
288 -1.1757 1.00000
289 -1.1561 1.00000
290 -1.1217 1.00000
291 -1.1184 1.00000
292 -1.0735 1.00000
293 -1.0621 1.00000
294 -1.0577 1.00000
295 -1.0519 1.00000
296 -1.0444 1.00000
297 -1.0280 1.00000
298 -0.8979 1.00000
299 -0.8911 1.00000
300 -0.8680 1.00000
301 -0.8487 1.00000
302 -0.8374 1.00000
303 -0.8318 1.00000
304 -0.7943 1.00000
305 -0.7857 1.00000
306 -0.7729 1.00000
307 -0.7295 1.00000
308 -0.7188 1.00000
309 -0.6979 1.00000
310 -0.6696 1.00000
311 -0.6552 1.00000
312 -0.6536 1.00000
313 -0.6360 1.00000
314 -0.6031 1.00000
315 -0.5903 1.00000
316 -0.5875 1.00000
317 -0.5435 1.00000
318 -0.5373 1.00000
319 -0.5308 1.00000
320 -0.5257 1.00000
321 -0.4790 1.00000
322 -0.4700 1.00000
323 -0.4375 1.00000
324 -0.4350 1.00000
325 -0.4165 1.00000
326 -0.4120 1.00000
327 -0.4068 1.00000
328 -0.3982 1.00001
329 -0.3903 1.00002
330 -0.3590 1.00057
331 -0.3539 1.00093
332 -0.3452 1.00199
333 -0.3425 1.00248
334 -0.3301 1.00624
335 -0.3229 1.00998
336 -0.3125 1.01760
337 -0.2298 0.55755
338 -0.2145 0.30421
339 -0.2121 0.26887
340 -0.2043 0.16281
341 -0.1572 -0.03233
342 -0.1523 -0.02844
343 -0.1445 -0.02132
344 -0.1418 -0.01884
345 -0.1394 -0.01681
346 -0.1378 -0.01550
347 -0.1105 -0.00251
348 -0.1086 -0.00215
349 0.0240 -0.00000
350 0.0409 -0.00000
351 0.0521 -0.00000
352 0.0721 -0.00000
353 0.0726 -0.00000
354 0.1049 -0.00000
355 0.1071 -0.00000
356 0.1234 -0.00000
357 0.3149 -0.00000
358 0.4347 -0.00000
359 0.4511 -0.00000
360 0.4515 -0.00000
361 0.5494 -0.00000
362 0.5776 -0.00000
363 0.6331 -0.00000
364 0.6405 -0.00000
365 0.6970 -0.00000
366 1.2642 0.00000
367 1.3899 0.00000
368 1.3949 0.00000
369 1.4780 0.00000
370 1.5387 0.00000
371 1.6557 0.00000
372 1.6960 0.00000
373 1.7580 0.00000
374 1.7597 0.00000
375 1.8592 0.00000
376 1.9305 0.00000
377 2.0829 0.00000
378 2.0852 0.00000
379 2.2570 0.00000
380 2.2658 0.00000
381 2.3554 0.00000
382 2.7381 0.00000
383 2.7635 0.00000
384 2.7901 0.00000
385 2.8041 0.00000
386 2.9866 0.00000
387 3.0513 0.00000
388 3.3034 0.00000
389 3.3101 0.00000
390 3.3303 0.00000
391 3.3633 0.00000
392 3.7604 0.00000
393 3.7942 0.00000
394 3.9305 0.00000
395 3.9902 0.00000
396 4.0291 0.00000
397 4.0827 0.00000
398 4.0906 0.00000
399 4.2299 0.00000
400 4.2567 0.00000
401 4.6556 0.00000
402 4.9785 0.00000
403 5.0136 0.00000
404 5.0426 0.00000
405 5.1244 0.00000
406 5.2502 0.00000
407 5.3146 0.00000
408 5.3594 0.00000
409 5.4112 0.00000
410 5.4451 0.00000
411 5.4760 0.00000
412 5.5475 0.00000
413 5.6237 0.00000
414 5.7283 0.00000
415 5.7411 0.00000
416 5.8359 0.00000
417 5.8913 0.00000
418 5.9208 0.00000
419 5.9596 0.00000
420 5.9687 0.00000
421 5.9739 0.00000
422 5.9857 0.00000
423 6.0225 0.00000
424 6.0428 0.00000
425 6.0760 0.00000
426 6.1442 0.00000
427 6.2133 0.00000
428 6.3132 0.00000
429 6.4901 0.00000
430 6.5239 0.00000
431 6.5979 0.00000
432 6.6550 0.00000
433 6.6855 0.00000
434 6.7200 0.00000
435 6.7590 0.00000
436 6.7677 0.00000
437 6.7998 0.00000
438 6.8152 0.00000
439 6.8404 0.00000
440 6.9131 0.00000
441 6.9378 0.00000
442 7.0800 0.00000
443 7.1570 0.00000
444 7.2348 0.00000
445 7.3009 0.00000
446 7.3348 0.00000
447 7.7866 0.00000
448 8.5220 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5455 1.00000
2 -21.1802 1.00000
3 -20.7943 1.00000
4 -19.7079 1.00000
5 -12.0174 1.00000
6 -9.4802 1.00000
7 -9.1223 1.00000
8 -9.1142 1.00000
9 -9.1103 1.00000
10 -8.6058 1.00000
11 -7.7877 1.00000
12 -7.7781 1.00000
13 -7.7712 1.00000
14 -7.4205 1.00000
15 -7.4191 1.00000
16 -7.4165 1.00000
17 -7.2658 1.00000
18 -6.9570 1.00000
19 -6.9496 1.00000
20 -6.9450 1.00000
21 -6.9402 1.00000
22 -6.9382 1.00000
23 -6.9369 1.00000
24 -6.7389 1.00000
25 -6.6749 1.00000
26 -6.6565 1.00000
27 -6.6480 1.00000
28 -6.6450 1.00000
29 -6.6433 1.00000
30 -6.5911 1.00000
31 -6.5862 1.00000
32 -6.5832 1.00000
33 -6.5816 1.00000
34 -6.5774 1.00000
35 -6.5757 1.00000
36 -6.5743 1.00000
37 -6.5129 1.00000
38 -6.4432 1.00000
39 -6.4383 1.00000
40 -6.4327 1.00000
41 -6.4316 1.00000
42 -6.4282 1.00000
43 -6.4239 1.00000
44 -6.3843 1.00000
45 -6.3805 1.00000
46 -6.3759 1.00000
47 -6.1396 1.00000
48 -6.1386 1.00000
49 -6.1352 1.00000
50 -6.1341 1.00000
51 -6.1319 1.00000
52 -6.1307 1.00000
53 -6.0160 1.00000
54 -6.0095 1.00000
55 -6.0065 1.00000
56 -5.9605 1.00000
57 -5.9428 1.00000
58 -5.9392 1.00000
59 -5.9355 1.00000
60 -5.9330 1.00000
61 -5.9309 1.00000
62 -5.6797 1.00000
63 -5.6577 1.00000
64 -5.6538 1.00000
65 -5.6386 1.00000
66 -5.6369 1.00000
67 -5.6329 1.00000
68 -5.6305 1.00000
69 -5.6292 1.00000
70 -5.6218 1.00000
71 -5.6037 1.00000
72 -5.5943 1.00000
73 -5.5907 1.00000
74 -5.5178 1.00000
75 -5.5014 1.00000
76 -5.4949 1.00000
77 -5.4902 1.00000
78 -5.4883 1.00000
79 -5.4850 1.00000
80 -5.3973 1.00000
81 -5.3683 1.00000
82 -5.3656 1.00000
83 -5.2918 1.00000
84 -5.1524 1.00000
85 -5.1493 1.00000
86 -5.1387 1.00000
87 -5.0283 1.00000
88 -5.0209 1.00000
89 -5.0185 1.00000
90 -5.0142 1.00000
91 -5.0126 1.00000
92 -5.0036 1.00000
93 -4.9928 1.00000
94 -4.9906 1.00000
95 -4.9853 1.00000
96 -4.9796 1.00000
97 -4.9570 1.00000
98 -4.8715 1.00000
99 -4.8698 1.00000
100 -4.8675 1.00000
101 -4.7639 1.00000
102 -4.6859 1.00000
103 -4.6812 1.00000
104 -4.6705 1.00000
105 -4.6669 1.00000
106 -4.6642 1.00000
107 -4.6580 1.00000
108 -4.6463 1.00000
109 -4.5271 1.00000
110 -4.5233 1.00000
111 -4.5207 1.00000
112 -4.4114 1.00000
113 -4.4061 1.00000
114 -4.4006 1.00000
115 -4.3554 1.00000
116 -4.3051 1.00000
117 -4.3027 1.00000
118 -4.2953 1.00000
119 -4.2901 1.00000
120 -4.2870 1.00000
121 -4.2823 1.00000
122 -4.2801 1.00000
123 -4.2750 1.00000
124 -4.2716 1.00000
125 -4.2696 1.00000
126 -4.2577 1.00000
127 -4.2301 1.00000
128 -4.0518 1.00000
129 -3.9997 1.00000
130 -3.9966 1.00000
131 -3.9890 1.00000
132 -3.9700 1.00000
133 -3.9617 1.00000
134 -3.9597 1.00000
135 -3.9542 1.00000
136 -3.9438 1.00000
137 -3.9081 1.00000
138 -3.9005 1.00000
139 -3.8610 1.00000
140 -3.8328 1.00000
141 -3.8289 1.00000
142 -3.8264 1.00000
143 -3.8137 1.00000
144 -3.8113 1.00000
145 -3.8013 1.00000
146 -3.7415 1.00000
147 -3.7241 1.00000
148 -3.7170 1.00000
149 -3.7112 1.00000
150 -3.7102 1.00000
151 -3.7067 1.00000
152 -3.7034 1.00000
153 -3.6906 1.00000
154 -3.6825 1.00000
155 -3.6567 1.00000
156 -3.6471 1.00000
157 -3.6386 1.00000
158 -3.6303 1.00000
159 -3.6271 1.00000
160 -3.6056 1.00000
161 -3.5855 1.00000
162 -3.5703 1.00000
163 -3.5602 1.00000
164 -3.5231 1.00000
165 -3.5095 1.00000
166 -3.5010 1.00000
167 -3.4467 1.00000
168 -3.4344 1.00000
169 -3.4324 1.00000
170 -3.4292 1.00000
171 -3.4232 1.00000
172 -3.4191 1.00000
173 -3.4116 1.00000
174 -3.4095 1.00000
175 -3.4077 1.00000
176 -3.3889 1.00000
177 -3.3774 1.00000
178 -3.3681 1.00000
179 -3.3442 1.00000
180 -3.3362 1.00000
181 -3.3288 1.00000
182 -3.3190 1.00000
183 -3.2874 1.00000
184 -3.2800 1.00000
185 -3.2725 1.00000
186 -3.2548 1.00000
187 -3.2466 1.00000
188 -3.2251 1.00000
189 -3.2068 1.00000
190 -3.1818 1.00000
191 -3.1572 1.00000
192 -3.1167 1.00000
193 -3.1073 1.00000
194 -3.1016 1.00000
195 -3.0980 1.00000
196 -3.0831 1.00000
197 -3.0044 1.00000
198 -2.9909 1.00000
199 -2.9865 1.00000
200 -2.9752 1.00000
201 -2.9656 1.00000
202 -2.9437 1.00000
203 -2.9170 1.00000
204 -2.9135 1.00000
205 -2.8586 1.00000
206 -2.8271 1.00000
207 -2.8062 1.00000
208 -2.8023 1.00000
209 -2.7173 1.00000
210 -2.7044 1.00000
211 -2.6939 1.00000
212 -2.6817 1.00000
213 -2.5447 1.00000
214 -2.4367 1.00000
215 -2.4308 1.00000
216 -2.4136 1.00000
217 -2.3546 1.00000
218 -2.3461 1.00000
219 -2.3430 1.00000
220 -2.3392 1.00000
221 -2.3378 1.00000
222 -2.3341 1.00000
223 -2.3130 1.00000
224 -2.3058 1.00000
225 -2.2991 1.00000
226 -2.2557 1.00000
227 -2.2521 1.00000
228 -2.2398 1.00000
229 -2.2353 1.00000
230 -2.2035 1.00000
231 -2.1964 1.00000
232 -2.1902 1.00000
233 -2.1851 1.00000
234 -2.1829 1.00000
235 -2.1790 1.00000
236 -2.1649 1.00000
237 -2.1567 1.00000
238 -2.1450 1.00000
239 -2.0745 1.00000
240 -2.0691 1.00000
241 -2.0637 1.00000
242 -2.0600 1.00000
243 -2.0528 1.00000
244 -2.0495 1.00000
245 -2.0333 1.00000
246 -2.0174 1.00000
247 -1.9546 1.00000
248 -1.9289 1.00000
249 -1.9255 1.00000
250 -1.9192 1.00000
251 -1.9131 1.00000
252 -1.9067 1.00000
253 -1.8964 1.00000
254 -1.8921 1.00000
255 -1.8832 1.00000
256 -1.8678 1.00000
257 -1.8646 1.00000
258 -1.8298 1.00000
259 -1.8258 1.00000
260 -1.8224 1.00000
261 -1.7911 1.00000
262 -1.6009 1.00000
263 -1.5848 1.00000
264 -1.5280 1.00000
265 -1.4848 1.00000
266 -1.4735 1.00000
267 -1.4657 1.00000
268 -1.4240 1.00000
269 -1.4217 1.00000
270 -1.4163 1.00000
271 -1.4122 1.00000
272 -1.4102 1.00000
273 -1.3933 1.00000
274 -1.3143 1.00000
275 -1.3096 1.00000
276 -1.2970 1.00000
277 -1.2139 1.00000
278 -1.2083 1.00000
279 -1.2061 1.00000
280 -1.2023 1.00000
281 -1.2001 1.00000
282 -1.1979 1.00000
283 -1.1868 1.00000
284 -1.1719 1.00000
285 -1.1466 1.00000
286 -1.0784 1.00000
287 -1.0719 1.00000
288 -1.0558 1.00000
289 -1.0494 1.00000
290 -1.0464 1.00000
291 -1.0415 1.00000
292 -1.0400 1.00000
293 -1.0330 1.00000
294 -1.0303 1.00000
295 -1.0259 1.00000
296 -1.0193 1.00000
297 -1.0074 1.00000
298 -1.0037 1.00000
299 -0.9985 1.00000
300 -0.9921 1.00000
301 -0.9360 1.00000
302 -0.9296 1.00000
303 -0.8914 1.00000
304 -0.8376 1.00000
305 -0.7537 1.00000
306 -0.7469 1.00000
307 -0.7444 1.00000
308 -0.7381 1.00000
309 -0.7320 1.00000
310 -0.7235 1.00000
311 -0.6367 1.00000
312 -0.6327 1.00000
313 -0.6290 1.00000
314 -0.5607 1.00000
315 -0.5569 1.00000
316 -0.5541 1.00000
317 -0.5538 1.00000
318 -0.5484 1.00000
319 -0.5371 1.00000
320 -0.5246 1.00000
321 -0.5183 1.00000
322 -0.5122 1.00000
323 -0.4656 1.00000
324 -0.4549 1.00000
325 -0.4546 1.00000
326 -0.4507 1.00000
327 -0.4487 1.00000
328 -0.4477 1.00000
329 -0.4103 1.00000
330 -0.4053 1.00000
331 -0.4030 1.00000
332 -0.3987 1.00001
333 -0.3945 1.00001
334 -0.3943 1.00001
335 -0.3876 1.00003
336 -0.3848 1.00004
337 -0.3808 1.00006
338 -0.3781 1.00008
339 -0.3724 1.00015
340 -0.3590 1.00057
341 -0.3526 1.00104
342 -0.3342 1.00467
343 -0.2937 1.03359
344 -0.1160 -0.00385
345 -0.1126 -0.00297
346 -0.1073 -0.00192
347 -0.1038 -0.00143
348 -0.0981 -0.00086
349 -0.0931 -0.00053
350 -0.0621 -0.00002
351 -0.0568 -0.00001
352 -0.0544 -0.00001
353 0.2271 -0.00000
354 0.2286 -0.00000
355 0.2354 -0.00000
356 0.2385 -0.00000
357 0.2412 -0.00000
358 0.2441 -0.00000
359 0.4560 -0.00000
360 0.4591 -0.00000
361 0.4656 -0.00000
362 0.4686 -0.00000
363 0.4710 -0.00000
364 0.4736 -0.00000
365 0.5759 -0.00000
366 0.5953 -0.00000
367 0.6180 -0.00000
368 0.9947 -0.00000
369 1.0170 -0.00000
370 1.0914 -0.00000
371 1.4643 0.00000
372 1.4998 0.00000
373 1.5122 0.00000
374 1.5164 0.00000
375 1.5362 0.00000
376 1.5886 0.00000
377 2.2894 0.00000
378 2.5557 0.00000
379 2.5758 0.00000
380 2.6175 0.00000
381 2.6912 0.00000
382 2.7133 0.00000
383 2.7886 0.00000
384 3.0770 0.00000
385 3.0800 0.00000
386 3.0867 0.00000
387 3.5464 0.00000
388 3.5548 0.00000
389 3.5623 0.00000
390 3.7263 0.00000
391 3.7783 0.00000
392 3.7960 0.00000
393 3.8077 0.00000
394 3.8336 0.00000
395 3.8556 0.00000
396 4.0151 0.00000
397 4.0232 0.00000
398 4.0514 0.00000
399 4.4186 0.00000
400 4.4261 0.00000
401 4.4470 0.00000
402 4.6245 0.00000
403 4.6781 0.00000
404 4.7248 0.00000
405 4.7337 0.00000
406 5.0759 0.00000
407 5.1721 0.00000
408 5.2606 0.00000
409 5.3554 0.00000
410 5.4124 0.00000
411 5.4801 0.00000
412 5.5335 0.00000
413 5.6743 0.00000
414 5.7524 0.00000
415 5.7739 0.00000
416 5.8043 0.00000
417 5.8486 0.00000
418 5.8749 0.00000
419 5.9398 0.00000
420 6.0155 0.00000
421 6.0415 0.00000
422 6.1186 0.00000
423 6.2372 0.00000
424 6.3391 0.00000
425 6.3894 0.00000
426 6.4121 0.00000
427 6.4455 0.00000
428 6.4542 0.00000
429 6.4760 0.00000
430 6.4815 0.00000
431 6.5093 0.00000
432 6.5956 0.00000
433 6.6126 0.00000
434 6.6353 0.00000
435 6.6429 0.00000
436 6.6967 0.00000
437 6.7816 0.00000
438 6.8600 0.00000
439 6.9599 0.00000
440 6.9843 0.00000
441 7.0592 0.00000
442 7.4663 0.00000
443 7.5896 0.00000
444 7.6335 0.00000
445 7.7210 0.00000
446 7.8991 0.00000
447 7.9452 0.00000
448 9.2032 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
-6.695 0.000 0.000 -0.012 -0.000 -6.792 0.000 0.000
0.000 -6.577 -0.001 -0.000 -0.011 0.000 -6.677 -0.001
0.000 -0.001 -6.570 0.000 0.000 0.000 -0.001 -6.670
-0.012 -0.000 0.000 -6.579 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.695 -0.000 -0.010 0.000
-6.792 0.000 0.000 -0.012 -0.000 -6.873 0.000 0.000
0.000 -6.677 -0.001 -0.000 -0.010 0.000 -6.761 -0.001
0.000 -0.001 -6.670 0.000 0.000 0.000 -0.001 -6.754
-0.012 -0.000 0.000 -6.679 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.792 -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
-6.695 0.000 0.000 -0.012 -0.000 -6.792 0.000 0.000
0.000 -6.577 -0.001 -0.000 -0.011 0.000 -6.677 -0.001
0.000 -0.001 -6.570 0.000 0.000 0.000 -0.001 -6.670
-0.012 -0.000 0.000 -6.579 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.696 -0.000 -0.010 0.000
-6.792 0.000 0.000 -0.012 -0.000 -6.873 0.000 0.000
0.000 -6.677 -0.001 -0.000 -0.010 0.000 -6.761 -0.001
0.000 -0.001 -6.670 0.000 0.000 0.000 -0.001 -6.754
-0.012 -0.000 0.000 -6.679 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.792 -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
3.145 -0.002 0.005 -0.229 -0.001 -2.112 0.001 -0.003 0.049 0.001 0.001 0.000 0.000 -0.000 -0.051 0.000
-0.002 4.048 -0.014 0.001 -0.221 0.001 -2.231 0.006 0.000 0.053 -0.009 0.002 -0.264 -0.001 -0.001 0.015
0.005 -0.014 4.326 0.009 -0.011 -0.003 0.007 -2.748 -0.005 0.008 0.859 -0.142 -0.000 -0.324 -0.000 0.000
-0.229 0.001 0.009 4.014 0.001 0.057 0.000 -0.005 -2.212 -0.000 0.004 -0.001 -0.000 -0.000 -0.264 -0.000
-0.001 -0.221 -0.011 0.001 3.146 0.001 0.045 0.008 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.000 0.003
-2.112 0.001 -0.003 0.057 0.001 2.710 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.231 0.007 0.000 0.045 -0.001 2.247 -0.001 -0.002 0.074 0.007 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.006 -2.748 -0.005 0.008 0.002 -0.001 2.945 0.003 -0.006 -0.747 0.099 0.000 0.378 0.000 0.000
0.049 0.000 -0.005 -2.212 -0.000 0.072 -0.002 0.003 2.240 -0.001 -0.003 0.000 -0.000 -0.000 0.251 0.000
0.001 0.053 0.008 -0.000 -2.115 -0.000 0.074 -0.006 -0.001 2.715 0.004 0.000 0.049 -0.000 -0.001 -0.003
0.001 -0.009 0.859 0.004 -0.004 -0.001 0.007 -0.747 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
0.000 0.002 -0.142 -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 0.000 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 -0.001 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -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 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 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) -37.71937
E6 (eV) : -19.9436
E8 (eV) : -17.7758
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389289.11833388704.14119************ -356.90043 -198.28295 -34.60739
Hartree399545.00312399101.15520************ -260.00136 -168.83376 15.45930
E(xc) -2990.89035 -2991.26210 -3009.36539 -0.39865 -0.24681 -0.25615
Local ************************806953.00040 600.71548 363.08917 11.96580
n-local 309.06539 302.61417 240.47836 2.13588 2.57610 0.36297
augment 3336.02786 3338.26835 3449.75229 0.18403 -0.89777 -0.43563
Kinetic 9862.50073 9876.28199 10144.03614 13.09254 3.25062 8.36352
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69013 -39.62370 -26.75715 0.02453 0.01658 -0.02027
-------------------------------------------------------------------------------------
Total -66.79912 -65.29249 -3.33653 -1.14797 0.67118 0.83215
in kB -34.60575 -33.82523 -1.72852 -0.59472 0.34771 0.43110
external pressure = -23.39 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
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.746E+00 -.284E-01 0.287E+04 0.734E+00 0.551E-01 -.287E+04 0.165E-01 -.282E-01 -.103E+01 -.291E-02 -.389E-03 0.909E-02
0.278E+00 -.755E+00 0.287E+04 -.267E+00 0.747E+00 -.287E+04 -.847E-02 0.763E-02 -.100E+01 -.262E-03 -.742E-03 0.926E-02
-.118E+00 -.861E+00 0.288E+04 0.141E+00 0.872E+00 -.287E+04 -.235E-01 -.117E-01 -.103E+01 0.293E-02 0.212E-03 0.854E-02
0.114E+01 -.197E+01 0.287E+04 -.114E+01 0.196E+01 -.287E+04 -.738E-02 -.163E-02 -.103E+01 0.272E-02 0.123E-02 0.892E-02
0.979E+00 0.160E+01 0.287E+04 -.986E+00 -.158E+01 -.287E+04 0.115E-01 -.255E-01 -.104E+01 -.326E-02 -.155E-02 0.881E-02
0.575E+00 0.131E+01 0.287E+04 -.565E+00 -.129E+01 -.287E+04 -.892E-02 -.220E-01 -.108E+01 0.365E-03 0.200E-02 0.967E-02
-.911E+00 0.233E+01 0.287E+04 0.917E+00 -.229E+01 -.287E+04 -.566E-02 -.329E-01 -.105E+01 0.801E-03 0.493E-03 0.923E-02
0.168E+01 0.841E+00 0.287E+04 -.166E+01 -.832E+00 -.287E+04 -.123E-01 -.626E-02 -.104E+01 -.659E-03 -.141E-02 0.921E-02
-.346E-01 -.210E+01 0.287E+04 0.375E-01 0.210E+01 -.287E+04 -.104E-02 -.316E-02 -.102E+01 0.417E-03 0.282E-02 0.804E-02
0.146E+00 -.146E+01 0.288E+04 -.169E+00 0.147E+01 -.287E+04 0.285E-01 -.151E-01 -.102E+01 -.300E-02 -.959E-04 0.715E-02
-.146E+01 -.814E+00 0.287E+04 0.145E+01 0.806E+00 -.287E+04 0.204E-01 0.645E-02 -.100E+01 -.288E-02 0.649E-03 0.872E-02
0.595E+00 -.203E+01 0.288E+04 -.592E+00 0.204E+01 -.288E+04 -.346E-02 -.141E-01 -.102E+01 0.297E-02 0.313E-03 0.685E-02
-.163E+01 0.153E+01 0.287E+04 0.162E+01 -.153E+01 -.287E+04 0.426E-02 -.849E-03 -.107E+01 0.842E-03 0.164E-02 0.896E-02
-.872E+00 0.160E+01 0.288E+04 0.883E+00 -.157E+01 -.288E+04 -.115E-01 -.254E-01 -.104E+01 0.296E-02 -.611E-03 0.791E-02
-.632E+00 0.122E+01 0.287E+04 0.633E+00 -.122E+01 -.287E+04 0.482E-03 0.846E-02 -.992E+00 -.548E-03 -.181E-02 0.874E-02
0.932E+00 0.844E+00 0.288E+04 -.939E+00 -.821E+00 -.288E+04 0.809E-02 -.211E-01 -.103E+01 -.500E-03 -.274E-02 0.730E-02
0.415E+00 -.202E+01 0.106E+04 -.416E+00 0.203E+01 -.106E+04 0.691E-02 -.127E-01 -.374E+00 -.439E-02 0.651E-03 0.349E-01
-.197E+01 0.437E+00 0.107E+04 0.197E+01 -.414E+00 -.107E+04 -.207E-02 -.234E-01 -.424E+00 -.170E-02 -.139E-02 0.342E-01
-.269E+01 -.258E+01 0.107E+04 0.268E+01 0.261E+01 -.107E+04 -.521E-03 -.359E-01 -.369E+00 0.602E-03 0.585E-03 0.331E-01
0.411E+01 0.676E+00 0.107E+04 -.409E+01 -.639E+00 -.107E+04 -.135E-01 -.347E-01 -.337E+00 -.383E-02 -.282E-02 0.352E-01
-.241E+00 0.155E+01 0.106E+04 0.240E+00 -.155E+01 -.106E+04 0.381E-02 0.734E-02 -.390E+00 -.162E-02 -.720E-03 0.349E-01
0.313E+01 0.420E+01 0.107E+04 -.309E+01 -.419E+01 -.107E+04 -.453E-01 -.118E-02 -.399E+00 -.117E-02 -.347E-02 0.356E-01
0.519E+00 -.158E+01 0.107E+04 -.500E+00 0.160E+01 -.107E+04 -.207E-01 -.170E-01 -.356E+00 0.402E-03 0.633E-03 0.352E-01
0.154E+01 0.237E+01 0.106E+04 -.147E+01 -.236E+01 -.106E+04 -.713E-01 -.601E-02 -.441E+00 -.186E-02 -.131E-02 0.364E-01
-.386E+01 0.428E+00 0.108E+04 0.383E+01 -.383E+00 -.108E+04 0.253E-01 -.465E-01 -.398E+00 0.344E-02 -.561E-03 0.330E-01
-.557E+00 -.585E+01 0.107E+04 0.560E+00 0.585E+01 -.107E+04 -.630E-02 -.164E-03 -.353E+00 0.388E-02 0.207E-02 0.339E-01
0.165E+01 0.703E+00 0.108E+04 -.166E+01 -.701E+00 -.108E+04 -.609E-03 -.438E-03 -.326E+00 0.209E-02 -.223E-02 0.344E-01
0.272E+01 -.532E+01 0.107E+04 -.273E+01 0.531E+01 -.107E+04 0.499E-02 0.704E-02 -.357E+00 -.849E-04 0.235E-02 0.352E-01
-.307E+01 0.380E+01 0.106E+04 0.306E+01 -.380E+01 -.106E+04 0.905E-02 -.124E-02 -.409E+00 0.185E-02 0.874E-03 0.357E-01
-.319E+00 0.641E+00 0.106E+04 0.304E+00 -.664E+00 -.106E+04 0.174E-01 0.204E-01 -.427E+00 -.679E-03 0.272E-02 0.360E-01
-.115E+01 0.551E+01 0.107E+04 0.110E+01 -.552E+01 -.107E+04 0.476E-01 0.516E-02 -.411E+00 0.118E-02 -.138E-02 0.353E-01
0.156E+00 -.279E+01 0.105E+04 -.153E+00 0.269E+01 -.105E+04 -.534E-02 0.939E-01 -.508E+00 0.191E-02 0.403E-02 0.367E-01
0.960E+01 0.175E+02 -.742E+03 -.957E+01 -.175E+02 0.742E+03 -.309E-01 0.532E-02 0.318E+00 -.195E-03 -.345E-02 0.387E-01
0.155E+02 -.536E+01 -.735E+03 -.155E+02 0.537E+01 0.735E+03 0.996E-02 -.227E-02 0.368E+00 -.146E-02 -.148E-02 0.399E-01
0.103E+02 0.964E+01 -.766E+03 -.104E+02 -.962E+01 0.766E+03 0.336E-01 -.107E-01 0.375E+00 -.284E-02 -.361E-02 0.392E-01
0.257E+01 -.345E+01 -.764E+03 -.260E+01 0.343E+01 0.764E+03 0.269E-01 0.305E-01 0.418E+00 -.246E-02 -.175E-02 0.383E-01
0.252E+01 0.142E+02 -.778E+03 -.250E+01 -.142E+02 0.778E+03 -.228E-01 0.114E-01 0.373E+00 0.107E-03 0.357E-03 0.384E-01
-.394E+01 -.543E+01 -.780E+03 0.394E+01 0.542E+01 0.780E+03 0.234E-02 0.659E-02 0.402E+00 -.468E-03 0.115E-02 0.367E-01
0.308E+01 0.620E+01 -.781E+03 -.308E+01 -.623E+01 0.781E+03 0.189E-02 0.272E-01 0.386E+00 -.131E-02 0.123E-03 0.377E-01
0.689E+01 -.608E+01 -.774E+03 -.688E+01 0.614E+01 0.774E+03 -.164E-01 -.608E-01 0.394E+00 -.156E-02 0.277E-02 0.395E-01
-.162E+02 -.727E+01 -.746E+03 0.162E+02 0.725E+01 0.745E+03 -.874E-02 0.220E-01 0.425E+00 0.219E-02 -.119E-02 0.357E-01
-.943E+01 0.144E+02 -.742E+03 0.952E+01 -.144E+02 0.741E+03 -.865E-01 0.896E-02 0.440E+00 0.244E-02 -.277E-02 0.375E-01
-.239E+01 -.895E+01 -.720E+03 0.237E+01 0.898E+01 0.720E+03 0.134E-01 -.193E-01 0.292E+00 0.175E-02 -.694E-03 0.371E-01
-.978E+01 0.572E+01 -.772E+03 0.976E+01 -.578E+01 0.771E+03 0.687E-02 0.673E-01 0.407E+00 0.611E-03 -.285E-02 0.378E-01
-.651E+01 -.159E+02 -.755E+03 0.650E+01 0.160E+02 0.755E+03 0.298E-02 -.660E-01 0.439E+00 0.812E-03 0.343E-02 0.365E-01
-.164E+01 -.176E+01 -.786E+03 0.162E+01 0.176E+01 0.785E+03 0.216E-01 -.215E-02 0.381E+00 -.798E-03 0.224E-02 0.387E-01
0.390E+01 -.196E+02 -.774E+03 -.390E+01 0.195E+02 0.774E+03 0.121E-02 0.101E+00 0.208E+00 0.121E-02 0.509E-02 0.389E-01
-.386E+01 0.624E+01 -.783E+03 0.387E+01 -.624E+01 0.783E+03 -.156E-01 -.808E-02 0.379E+00 0.201E-02 0.265E-02 0.392E-01
0.108E+02 0.585E+02 -.242E+04 -.108E+02 -.591E+02 0.242E+04 -.484E-01 0.517E+00 0.148E+01 0.127E-03 -.345E-02 0.115E-01
0.276E+02 0.601E+02 -.260E+04 -.275E+02 -.603E+02 0.260E+04 -.259E-01 0.152E+00 0.990E+00 -.370E-03 -.860E-03 0.109E-01
0.704E+02 0.557E+02 -.250E+04 -.708E+02 -.566E+02 0.250E+04 0.445E+00 0.833E+00 0.219E+01 -.204E-02 -.288E-02 0.125E-01
-.120E+02 0.671E+02 -.258E+04 0.120E+02 -.671E+02 0.258E+04 -.277E-01 0.367E-01 0.887E+00 0.181E-02 -.132E-02 0.105E-01
0.236E+02 -.833E+02 -.246E+04 -.233E+02 0.841E+02 0.246E+04 -.339E+00 -.814E+00 0.233E+01 -.114E-02 0.176E-02 0.129E-01
0.117E+02 -.246E+02 -.262E+04 -.117E+02 0.247E+02 0.262E+04 0.600E-01 -.835E-01 0.897E+00 0.215E-03 0.354E-02 0.116E-01
0.526E+02 -.266E+02 -.257E+04 -.530E+02 0.268E+02 0.257E+04 0.390E+00 -.232E+00 0.120E+01 -.151E-02 0.337E-03 0.132E-01
0.877E+01 0.839E+01 -.264E+04 -.879E+01 -.834E+01 0.264E+04 0.214E-01 -.469E-01 0.979E+00 0.492E-03 0.138E-02 0.115E-01
0.124E+02 0.170E+02 -.264E+04 -.125E+02 -.171E+02 0.264E+04 0.393E-01 0.109E+00 0.983E+00 -.208E-02 0.290E-04 0.102E-01
-.178E+01 0.125E+02 -.262E+04 0.168E+01 -.125E+02 0.261E+04 0.103E+00 0.140E-01 0.992E+00 -.580E-03 -.293E-02 0.106E-01
-.284E+02 0.186E+02 -.263E+04 0.284E+02 -.186E+02 0.263E+04 0.232E-01 0.218E-01 0.956E+00 0.642E-03 -.252E-03 0.960E-02
-.798E+02 0.232E+02 -.252E+04 0.799E+02 -.233E+02 0.252E+04 -.858E-01 0.990E-01 0.555E+00 0.249E-02 -.367E-02 0.104E-01
-.134E+02 -.238E+02 -.263E+04 0.134E+02 0.238E+02 0.263E+04 -.305E-01 -.434E-01 0.965E+00 0.162E-03 0.245E-02 0.109E-01
-.454E+02 -.828E+02 -.247E+04 0.458E+02 0.827E+02 0.247E+04 -.400E+00 0.186E-02 0.243E+00 0.112E-02 0.124E-02 0.123E-01
-.664E+01 -.537E+02 -.262E+04 0.671E+01 0.539E+02 0.262E+04 -.618E-01 -.132E+00 0.968E+00 -.869E-03 0.460E-02 0.109E-01
-.370E+02 -.287E+02 -.261E+04 0.371E+02 0.287E+02 0.261E+04 -.398E-01 -.307E-01 0.935E+00 0.160E-02 -.626E-04 0.113E-01
-.180E+02 0.185E+02 -.213E+03 0.170E+02 -.172E+02 0.205E+03 0.114E+01 -.242E+01 0.718E+01 0.129E-03 -.180E-03 -.141E-02
-.581E+02 -.326E+02 -.258E+03 0.611E+02 0.339E+02 0.256E+03 -.341E+01 -.139E+01 0.397E+01 0.167E-03 0.458E-04 -.115E-02
-.288E+02 0.323E+02 -.319E+03 0.355E+02 -.357E+02 0.322E+03 -.664E+01 0.350E+01 -.309E+01 -.343E-03 0.316E-04 -.123E-02
0.239E+02 -.905E+02 -.335E+03 -.245E+02 0.983E+02 0.338E+03 0.499E+00 -.767E+01 -.310E+01 -.197E-03 0.566E-04 -.110E-02
-.313E+02 -.148E+03 -.166E+04 0.469E+01 0.150E+03 0.166E+04 0.267E+02 -.631E+00 0.179E+01 0.144E-03 0.163E-03 -.748E-02
0.170E+03 -.490E+01 -.182E+04 -.199E+03 -.163E+02 0.179E+04 0.294E+02 0.212E+02 0.250E+02 -.126E-02 0.102E-03 -.701E-02
-.194E+03 0.273E+03 -.167E+04 0.214E+03 -.311E+03 0.169E+04 -.197E+02 0.378E+02 -.164E+02 0.919E-03 -.118E-02 -.684E-02
0.261E+03 0.432E+02 -.167E+04 -.310E+03 -.505E+02 0.168E+04 0.492E+02 0.710E+01 -.115E+02 -.111E-02 0.422E-05 -.635E-02
-.193E+03 -.139E+03 -.175E+04 0.196E+03 0.148E+03 0.176E+04 -.261E+01 -.864E+01 -.149E+02 0.288E-03 0.276E-03 -.618E-02
-----------------------------------------------------------------------------------------------
-.744E+02 -.492E+02 0.893E+01 -.284E-12 0.000E+00 -.136E-11 0.744E+02 0.492E+02 -.104E+02 -.117E-02 -.683E-03 0.145E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00200 6.36550 0.01861 0.001152 -0.001800 -0.007804
9.61874 8.76649 0.01624 0.001987 -0.001642 -0.004521
8.23234 6.36659 0.01740 0.001703 -0.000310 -0.008349
6.84463 8.76671 0.02563 0.001402 -0.001771 -0.004588
12.38735 3.96438 0.01995 0.001211 -0.000281 -0.004596
11.00378 1.56236 0.03043 0.001174 0.000423 -0.003052
9.61784 3.96422 0.02074 0.001590 -0.000331 -0.007244
2.68867 1.56525 0.01967 0.002380 0.001401 -0.008357
15.16057 8.76620 0.03132 0.002327 -0.000991 -0.003195
13.77247 6.36719 0.01625 0.003044 -0.001075 -0.003898
12.38757 8.76588 0.02355 0.001989 -0.000659 -0.003274
5.45938 6.36628 0.01516 0.002475 0.000086 -0.006920
8.23111 1.56265 0.02595 0.002107 -0.000273 -0.005868
6.84676 3.96372 0.01885 0.001999 -0.000135 -0.010757
5.45995 1.56286 0.02375 0.000224 -0.000949 -0.009521
4.07341 3.96413 0.01394 0.001078 -0.001429 -0.010311
12.38787 7.16074 2.31614 0.002120 -0.000307 -0.007195
11.00304 4.75748 2.31555 0.001561 -0.001355 -0.010807
9.61810 7.16397 2.31213 0.000023 0.000061 -0.007406
13.77442 4.76006 2.30663 0.000588 -0.000596 -0.007386
11.00324 9.56106 2.32237 0.000659 0.001467 -0.006778
4.07603 2.36106 2.31581 -0.002980 -0.001759 -0.011231
8.23383 9.56536 2.31342 -0.001369 0.005653 -0.014944
12.39240 2.35766 2.32089 -0.003200 -0.000434 -0.007118
8.23104 4.76045 2.31059 -0.002090 -0.001865 -0.007748
6.84358 7.16071 2.31350 0.000326 -0.000040 -0.004335
5.45836 4.75942 2.30509 -0.004216 -0.001134 -0.016485
15.16064 7.15884 2.31672 0.001288 0.000286 -0.003075
9.61876 2.35610 2.32108 -0.000537 0.002154 -0.005879
13.77369 9.56036 2.32583 0.001499 0.000082 -0.005940
6.84534 2.35881 2.31888 0.000185 -0.000749 -0.012084
16.54717 9.55441 2.33412 -0.000154 -0.000618 -0.005438
5.45993 3.15153 4.56736 -0.003534 -0.002361 -0.014504
4.06881 5.55282 4.55389 -0.000964 -0.000454 -0.001454
2.68251 3.15207 4.57076 -0.006329 -0.000509 -0.012679
12.38358 5.55074 4.56595 -0.001211 0.001637 -0.007218
6.84647 0.75619 4.58422 -0.000011 0.000620 -0.009678
11.00224 7.95646 4.57790 -0.001267 -0.003080 -0.009158
4.07233 0.75760 4.57911 -0.001426 -0.002834 -0.011558
13.77340 7.96124 4.57597 -0.000657 -0.000289 -0.005069
9.62013 5.55271 4.56384 -0.011516 0.002776 0.009762
8.23876 3.15141 4.56883 0.003025 0.003006 -0.004370
6.84362 5.55476 4.55627 0.000510 0.006630 0.010447
11.00324 3.14762 4.57777 -0.011756 0.007302 0.005781
8.23083 7.96897 4.56082 0.000236 -0.018957 0.015328
1.29914 0.75402 4.58370 -0.002114 -0.001422 -0.010947
5.45883 7.94846 4.59162 -0.000040 -0.005058 0.001438
9.61796 0.75221 4.58866 -0.000074 -0.000072 -0.006561
6.84701 3.93524 6.83811 -0.004386 -0.001826 -0.017473
5.45614 1.54332 6.88091 0.002185 0.000728 -0.012205
4.05319 3.93524 6.83563 0.000140 -0.006855 -0.012935
8.23056 1.54787 6.88690 -0.000389 -0.001456 -0.021187
5.45232 6.34432 6.85485 -0.001082 -0.011802 0.016619
15.15290 8.75358 6.88964 -0.002781 -0.000948 -0.008492
13.75184 6.35766 6.84026 -0.002496 -0.003589 -0.005484
12.38329 8.75524 6.88313 -0.000596 -0.001867 -0.009450
2.67935 1.54379 6.88054 -0.001860 -0.001370 -0.013537
12.37735 3.94899 6.87363 -0.004631 -0.001514 -0.010495
10.99783 1.54894 6.88753 -0.007382 0.007303 -0.011059
9.61899 3.94799 6.87753 -0.004158 0.015893 -0.010797
9.61553 8.75560 6.87623 -0.008595 -0.008213 -0.016521
8.24369 6.36631 6.82813 -0.000094 -0.058983 0.129760
6.84580 8.75476 6.88134 0.003628 -0.012363 -0.016997
11.00003 6.35279 6.87397 -0.005088 -0.003059 -0.002966
8.34229 3.62014 9.71857 0.207565 -1.073193 -0.674222
8.30211 5.40858 8.81417 -0.491157 -0.118643 1.354831
5.54191 4.89400 9.60438 0.053877 0.110791 -0.001108
4.69421 6.19458 9.59585 -0.082636 0.035325 0.109604
7.61264 5.13493 9.57290 0.094960 0.964863 -0.399416
4.73135 5.29639 9.21971 -0.029954 0.089717 0.042629
8.50251 3.28647 10.64072 0.234543 -0.414902 0.707392
6.40108 4.39191 11.54880 0.062307 -0.193048 0.318881
7.80917 4.60395 11.27146 0.003665 0.710969 -1.148831
-----------------------------------------------------------------------------------
total drift: -0.000544 0.000003 0.000131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.2974485346 eV
energy without entropy= -454.2960992728 energy(sigma->0) = -454.29699878
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.791
2 0.375 0.214 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 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 7.836
25 0.365 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 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.274 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.273 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.215 7.215 7.802
50 0.375 0.214 7.204 7.793
51 0.368 0.213 7.210 7.790
52 0.375 0.215 7.202 7.793
53 0.362 0.215 7.205 7.782
54 0.374 0.213 7.206 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.201 7.791
60 0.376 0.217 7.208 7.801
61 0.376 0.215 7.201 7.793
62 0.382 0.226 7.212 7.820
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.793
65 1.146 0.738 0.397 2.281
66 1.060 0.586 0.282 1.928
67 1.154 0.644 0.349 2.147
68 1.178 0.628 0.352 2.159
69 0.152 0.627 0.000 0.779
70 0.147 0.639 0.000 0.787
71 0.151 0.633 0.000 0.785
72 0.154 0.625 0.000 0.780
73 0.526 0.672 0.093 1.291
--------------------------------------------------
tot 29.35 21.41 462.32 513.08
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): 5422.583
User time (sec): 4412.273
System time (sec): 1010.310
Elapsed time (sec): 5427.273
Maximum memory used (kb): 220504.
Average memory used (kb): N/A
Minor page faults: 150390
Major page faults: 0
Voluntary context switches: 3205