./iterations/neb0_image03_iter36_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 08:42:05
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 2 2.77 7 2.77 11 2.77 10 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.411 0.913 0.001- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 7 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 2 2.77 3 2.77 8 2.77 23 2.79 32 2.80
26 2.80
5 0.911 0.413 0.001- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.77 20 2.80 18 2.80
24 2.80
6 0.911 0.163 0.001- 4 2.77 8 2.77 9 2.77 5 2.77 13 2.77 7 2.77 29 2.80 24 2.80
32 2.80
7 0.661 0.413 0.001- 1 2.77 14 2.77 5 2.77 3 2.77 13 2.77 6 2.77 18 2.80 25 2.80
29 2.80
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.80 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 28 2.80
20 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 1 2.77 13 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 4 2.77 9 2.77 3 2.77 14 2.77 16 2.77 10 2.77 28 2.79 26 2.80
27 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 14 2.77 15 2.77 6 2.77 7 2.77 29 2.80 30 2.80
31 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 12 2.77 16 2.77 15 2.77 3 2.77 27 2.79 25 2.80
31 2.80
15 0.411 0.163 0.001- 8 2.77 2 2.77 11 2.77 16 2.77 13 2.77 14 2.77 21 2.80 22 2.80
31 2.80
16 0.161 0.413 0.001- 8 2.77 5 2.77 15 2.77 14 2.77 12 2.77 10 2.77 20 2.80 27 2.80
22 2.80
17 0.744 0.746 0.080- 40 2.76 38 2.77 36 2.77 19 2.77 21 2.77 18 2.77 28 2.77 30 2.77
20 2.77 10 2.80 1 2.80 11 2.80
18 0.744 0.496 0.080- 36 2.76 41 2.77 29 2.77 25 2.77 17 2.77 19 2.77 24 2.77 44 2.77
20 2.77 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 38 2.76 17 2.77 21 2.77 23 2.77 26 2.77 18 2.77 25 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.496 0.080- 34 2.75 36 2.76 24 2.77 28 2.77 22 2.77 27 2.77 17 2.77 18 2.77
35 2.78 5 2.80 16 2.80 10 2.80
21 0.495 0.996 0.080- 39 2.76 23 2.77 38 2.77 19 2.77 30 2.77 17 2.77 31 2.77 22 2.77
37 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.77 31 2.77 27 2.77 39 2.77 35 2.77 24 2.77 20 2.77 21 2.77
23 2.77 15 2.80 16 2.80 8 2.80
23 0.245 0.996 0.080- 45 2.77 39 2.77 21 2.77 24 2.77 19 2.77 46 2.77 32 2.77 22 2.77
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 46 2.77 44 2.77 20 2.77 22 2.77 23 2.77 18 2.77 29 2.78
32 2.78 8 2.80 5 2.80 6 2.80
25 0.495 0.496 0.080- 43 2.75 41 2.77 26 2.77 18 2.77 27 2.77 31 2.77 29 2.77 19 2.77
42 2.77 14 2.80 7 2.80 3 2.80
26 0.245 0.746 0.080- 45 2.76 43 2.76 47 2.77 32 2.77 25 2.77 27 2.77 19 2.77 28 2.77
23 2.78 12 2.80 3 2.80 4 2.80
27 0.245 0.496 0.080- 34 2.76 43 2.76 22 2.77 31 2.77 28 2.77 20 2.77 25 2.77 26 2.77
33 2.77 14 2.79 16 2.80 12 2.80
28 0.995 0.746 0.080- 34 2.76 40 2.76 20 2.77 27 2.77 32 2.77 47 2.77 26 2.77 17 2.77
30 2.78 12 2.79 9 2.80 10 2.80
29 0.745 0.246 0.080- 42 2.76 44 2.77 18 2.77 30 2.77 25 2.77 48 2.77 31 2.77 32 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 21 2.77 31 2.77 29 2.77 17 2.77 32 2.77
28 2.78 9 2.80 13 2.80 11 2.80
31 0.494 0.246 0.080- 33 2.76 22 2.77 27 2.77 42 2.77 37 2.77 30 2.77 25 2.77 21 2.77
29 2.77 15 2.80 14 2.80 13 2.80
32 0.995 0.996 0.080- 46 2.76 47 2.76 48 2.77 26 2.77 28 2.77 23 2.77 30 2.77 29 2.78
24 2.78 9 2.80 4 2.80 6 2.80
33 0.329 0.329 0.158- 31 2.76 49 2.76 22 2.77 37 2.77 43 2.77 27 2.77 39 2.77 35 2.77
42 2.78 34 2.78 51 2.78 50 2.81
34 0.078 0.579 0.157- 20 2.75 27 2.76 28 2.76 35 2.77 47 2.77 33 2.78 36 2.78 40 2.78
53 2.78 43 2.78 55 2.79 51 2.80
35 0.078 0.329 0.158- 51 2.76 24 2.76 22 2.77 34 2.77 46 2.77 39 2.77 36 2.77 44 2.77
33 2.77 20 2.78 58 2.80 57 2.80
36 0.828 0.579 0.157- 18 2.76 20 2.76 41 2.76 44 2.77 17 2.77 38 2.77 55 2.77 35 2.77
34 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 42 2.77 48 2.77 30 2.77 40 2.77 33 2.77 31 2.77 21 2.77 39 2.78
38 2.78 50 2.79 56 2.80 52 2.81
38 0.578 0.829 0.158- 19 2.76 17 2.77 21 2.77 39 2.77 36 2.77 45 2.77 40 2.77 37 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.328 0.079 0.158- 21 2.76 45 2.77 22 2.77 23 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.80
40 0.828 0.830 0.157- 30 2.76 28 2.76 17 2.76 37 2.77 48 2.77 38 2.77 47 2.77 34 2.78
55 2.78 36 2.78 56 2.80 54 2.81
41 0.579 0.578 0.158- 36 2.76 43 2.76 25 2.77 42 2.77 44 2.77 18 2.77 62 2.77 38 2.78
19 2.78 45 2.78 64 2.80 60 2.82
42 0.579 0.328 0.158- 48 2.76 44 2.76 29 2.76 37 2.77 49 2.77 41 2.77 31 2.77 43 2.77
25 2.77 33 2.78 60 2.81 52 2.82
43 0.329 0.579 0.157- 25 2.75 26 2.76 27 2.76 41 2.76 53 2.77 33 2.77 42 2.77 45 2.78
47 2.78 34 2.78 49 2.79 62 2.80
44 0.828 0.329 0.158- 42 2.76 29 2.77 41 2.77 24 2.77 48 2.77 36 2.77 46 2.77 18 2.77
35 2.77 58 2.79 59 2.80 60 2.80
45 0.328 0.829 0.157- 19 2.76 26 2.76 39 2.77 23 2.77 46 2.77 47 2.77 38 2.77 43 2.78
62 2.78 41 2.78 61 2.80 63 2.80
46 0.078 0.079 0.158- 32 2.76 24 2.77 44 2.77 45 2.77 47 2.77 35 2.77 48 2.77 23 2.77
39 2.77 57 2.80 59 2.80 63 2.80
47 0.078 0.829 0.158- 53 2.76 32 2.76 26 2.77 46 2.77 45 2.77 28 2.77 40 2.77 34 2.77
48 2.77 43 2.78 63 2.80 54 2.80
48 0.828 0.079 0.158- 42 2.76 37 2.77 44 2.77 40 2.77 32 2.77 30 2.77 46 2.77 29 2.77
47 2.77 59 2.79 54 2.80 52 2.81
49 0.413 0.410 0.236- 52 2.76 33 2.76 42 2.77 50 2.77 60 2.78 43 2.79 51 2.80 53 2.80
62 2.81
50 0.412 0.160 0.237- 56 2.76 61 2.76 49 2.77 57 2.77 52 2.78 51 2.79 37 2.79 39 2.80
33 2.81
51 0.160 0.411 0.236- 35 2.76 58 2.77 57 2.77 33 2.78 50 2.79 55 2.79 49 2.80 34 2.80
53 2.80
52 0.662 0.161 0.238- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.81 37 2.81
42 2.82
53 0.162 0.663 0.235- 68 2.71 47 2.76 63 2.77 43 2.77 54 2.78 34 2.78 62 2.78 49 2.80
51 2.80 55 2.80
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 53 2.78 55 2.78 63 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.663 0.236- 64 2.75 56 2.76 36 2.77 54 2.78 40 2.78 58 2.78 51 2.79 34 2.79
53 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 2.78 37 2.80 38 2.80
40 2.80
57 0.162 0.161 0.237- 63 2.75 61 2.77 51 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.80
35 2.80
58 0.911 0.411 0.237- 60 2.75 64 2.77 51 2.77 59 2.77 55 2.78 57 2.78 44 2.79 35 2.80
36 2.81
59 0.912 0.161 0.237- 60 2.76 54 2.77 58 2.77 52 2.77 63 2.77 57 2.77 48 2.79 46 2.80
44 2.80
60 0.663 0.411 0.237- 58 2.75 59 2.76 64 2.77 52 2.77 49 2.78 62 2.79 44 2.80 42 2.81
41 2.82
61 0.412 0.912 0.237- 62 2.74 50 2.76 63 2.77 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.80
62 0.412 0.664 0.236- 66 2.25 61 2.74 64 2.75 63 2.76 41 2.77 45 2.78 53 2.78 60 2.79
43 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.75 62 2.76 53 2.77 61 2.77 59 2.77 54 2.78 47 2.80 45 2.80
46 2.80
64 0.661 0.661 0.237- 62 2.75 55 2.75 58 2.77 60 2.77 61 2.77 56 2.78 41 2.80 36 2.81
38 2.81
65 0.545 0.393 0.330- 69 1.17 71 1.34 66 1.86 73 1.89
66 0.453 0.574 0.308- 69 1.00 65 1.86 62 2.25
67 0.253 0.496 0.326- 70 0.98 68 1.56
68 0.111 0.635 0.325- 70 0.98 67 1.56 53 2.71
69 0.443 0.496 0.320- 66 1.00 65 1.17
70 0.156 0.537 0.316- 68 0.98 67 0.98
71 0.589 0.353 0.374- 65 1.34
72 0.339 0.472 0.399-
73 0.458 0.489 0.385- 65 1.89
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660906600 0.663069730 0.000929400
0.411070310 0.912990200 0.000725120
0.411125460 0.663107290 0.001036230
0.161040480 0.913044850 0.000967780
0.911122500 0.412916520 0.001042930
0.911220640 0.162901540 0.001108210
0.661061440 0.413063890 0.000952360
0.161025700 0.163117570 0.000916830
0.911092550 0.913029750 0.001163880
0.910887230 0.663057560 0.000955870
0.660964440 0.913005700 0.000942690
0.161126620 0.663024160 0.001022270
0.661101660 0.162915390 0.001020080
0.411167040 0.412952200 0.001071230
0.411029880 0.162911170 0.001020920
0.161089600 0.412898340 0.000990250
0.744457370 0.746024230 0.079906720
0.744459130 0.495958840 0.079987420
0.494517960 0.746164310 0.079994590
0.994687350 0.495966330 0.079932750
0.494530140 0.996040640 0.079945580
0.244756150 0.246279450 0.080115350
0.244645980 0.996197750 0.079764250
0.994974370 0.246251240 0.080160380
0.494507300 0.496053150 0.080069480
0.244663180 0.745871320 0.080021600
0.244628230 0.495919370 0.079923190
0.994686380 0.745781640 0.079948400
0.744598490 0.246090710 0.080048840
0.744376710 0.996196120 0.080080210
0.494386660 0.246118080 0.080090500
0.994863980 0.995610580 0.080230190
0.328528560 0.328850230 0.157811790
0.077883880 0.578876010 0.157197460
0.078317910 0.328751270 0.157924370
0.827677010 0.578512170 0.157440920
0.578307110 0.079260260 0.157892470
0.578149390 0.828826870 0.157638750
0.328263900 0.078723290 0.157626080
0.827769400 0.829572970 0.157469550
0.578505260 0.578127450 0.157857510
0.579126240 0.328304700 0.157831770
0.328898300 0.578563870 0.157453380
0.828110320 0.328649540 0.157802400
0.327907500 0.829354780 0.157459340
0.077915580 0.079007300 0.157638570
0.078174990 0.828968370 0.157826180
0.827849180 0.079200250 0.157925640
0.413251770 0.409687310 0.235658710
0.412185240 0.160403120 0.236815700
0.160421680 0.411030370 0.235878320
0.662241810 0.161251040 0.237710530
0.161824860 0.662804060 0.235160050
0.910854600 0.912331750 0.236963940
0.909060110 0.662901880 0.235557280
0.661210860 0.912041440 0.236754400
0.161839370 0.160690660 0.236772390
0.910721190 0.411458970 0.236832430
0.911718040 0.161418320 0.236858870
0.663147180 0.410583540 0.237397890
0.411897010 0.911508180 0.236780110
0.412417860 0.663956510 0.235953850
0.161985580 0.912202970 0.236868340
0.661492790 0.661178620 0.236891550
0.544896610 0.393493920 0.330443180
0.453259000 0.574057450 0.307547700
0.253327830 0.495510230 0.326141390
0.110996750 0.635274210 0.324521830
0.442804810 0.495709170 0.319894350
0.156451610 0.536987060 0.315550680
0.588641700 0.353245070 0.373860590
0.339303190 0.471913790 0.398597780
0.458056700 0.488600820 0.385487840
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66090660 0.66306973 0.00092940
0.41107031 0.91299020 0.00072512
0.41112546 0.66310729 0.00103623
0.16104048 0.91304485 0.00096778
0.91112250 0.41291652 0.00104293
0.91122064 0.16290154 0.00110821
0.66106144 0.41306389 0.00095236
0.16102570 0.16311757 0.00091683
0.91109255 0.91302975 0.00116388
0.91088723 0.66305756 0.00095587
0.66096444 0.91300570 0.00094269
0.16112662 0.66302416 0.00102227
0.66110166 0.16291539 0.00102008
0.41116704 0.41295220 0.00107123
0.41102988 0.16291117 0.00102092
0.16108960 0.41289834 0.00099025
0.74445737 0.74602423 0.07990672
0.74445913 0.49595884 0.07998742
0.49451796 0.74616431 0.07999459
0.99468735 0.49596633 0.07993275
0.49453014 0.99604064 0.07994558
0.24475615 0.24627945 0.08011535
0.24464598 0.99619775 0.07976425
0.99497437 0.24625124 0.08016038
0.49450730 0.49605315 0.08006948
0.24466318 0.74587132 0.08002160
0.24462823 0.49591937 0.07992319
0.99468638 0.74578164 0.07994840
0.74459849 0.24609071 0.08004884
0.74437671 0.99619612 0.08008021
0.49438666 0.24611808 0.08009050
0.99486398 0.99561058 0.08023019
0.32852856 0.32885023 0.15781179
0.07788388 0.57887601 0.15719746
0.07831791 0.32875127 0.15792437
0.82767701 0.57851217 0.15744092
0.57830711 0.07926026 0.15789247
0.57814939 0.82882687 0.15763875
0.32826390 0.07872329 0.15762608
0.82776940 0.82957297 0.15746955
0.57850526 0.57812745 0.15785751
0.57912624 0.32830470 0.15783177
0.32889830 0.57856387 0.15745338
0.82811032 0.32864954 0.15780240
0.32790750 0.82935478 0.15745934
0.07791558 0.07900730 0.15763857
0.07817499 0.82896837 0.15782618
0.82784918 0.07920025 0.15792564
0.41325177 0.40968731 0.23565871
0.41218524 0.16040312 0.23681570
0.16042168 0.41103037 0.23587832
0.66224181 0.16125104 0.23771053
0.16182486 0.66280406 0.23516005
0.91085460 0.91233175 0.23696394
0.90906011 0.66290188 0.23555728
0.66121086 0.91204144 0.23675440
0.16183937 0.16069066 0.23677239
0.91072119 0.41145897 0.23683243
0.91171804 0.16141832 0.23685887
0.66314718 0.41058354 0.23739789
0.41189701 0.91150818 0.23678011
0.41241786 0.66395651 0.23595385
0.16198558 0.91220297 0.23686834
0.66149279 0.66117862 0.23689155
0.54489661 0.39349392 0.33044318
0.45325900 0.57405745 0.30754770
0.25332783 0.49551023 0.32614139
0.11099675 0.63527421 0.32452183
0.44280481 0.49570917 0.31989435
0.15645161 0.53698706 0.31555068
0.58864170 0.35324507 0.37386059
0.33930319 0.47191379 0.39859778
0.45805670 0.48860082 0.38548784
position of ions in cartesian coordinates (Angst):
11.00309817 6.36648817 0.02700131
9.61860988 8.76610867 0.02106648
8.23400809 6.36684881 0.03010498
6.84685733 8.76663340 0.02811634
12.39050499 3.96463301 0.03029963
11.00564770 1.56410507 0.03219617
9.61892018 3.96604799 0.02766835
2.68950966 1.56617929 0.02663612
15.16252524 8.76648842 0.03381352
13.77454073 6.36637132 0.02777033
12.38924680 8.76625750 0.02738742
5.46183535 6.36605063 0.02969941
8.23268059 1.56423805 0.02963578
6.84774704 3.96497560 0.03112182
5.46013660 1.56419754 0.02966019
4.07486513 3.96445846 0.02876915
12.38927119 7.16297883 2.32148294
11.00306591 4.76196688 2.32382747
9.61899470 7.16432381 2.32403577
13.77736245 4.76203879 2.32223917
11.00430649 9.56352050 2.32261191
4.07882437 2.36466111 2.32754414
8.23473695 9.56502900 2.31734384
12.39626169 2.36439025 2.32885237
8.23239799 4.76287240 2.32621151
6.84725579 7.16151066 2.32482048
5.46127236 4.76158790 2.32196143
15.16219019 7.16064959 2.32269384
9.61947968 2.36284892 2.32561187
13.77519209 9.56501335 2.32652324
6.84555809 2.36311171 2.32682219
16.54907327 9.55939126 2.33088052
5.46532755 3.15746747 4.58481311
4.07246050 5.55809910 4.56696534
2.69071874 3.15651730 4.58808383
12.38332434 5.55460568 4.57403845
6.85100780 0.76102027 4.58715706
11.00444363 7.95801139 4.57978588
4.07582730 0.75586454 4.57941779
13.77609146 7.96517510 4.57487022
9.61864961 5.55091178 4.58614139
8.24065462 3.15222954 4.58539358
6.85370171 5.55510208 4.57440044
11.00302760 3.15554053 4.58454031
8.23296349 7.96308014 4.57457359
1.30181513 0.75859147 4.57978065
5.46206231 7.95937001 4.58523118
9.61732289 0.76044409 4.58812073
6.85276148 3.93362764 6.84645389
5.45904272 1.54011640 6.88006724
4.05710497 3.94652308 6.85283409
8.23609508 1.54825774 6.90606421
5.46835656 6.36393733 6.83196662
15.15601778 8.75978654 6.88437397
13.75342063 6.36487656 6.84350711
12.38663351 8.75699912 6.87828633
2.68507728 1.54287723 6.87880898
12.37797585 3.95063829 6.88055329
11.00294017 1.54986388 6.88132143
9.62829488 3.94223282 6.89698127
9.61955991 8.75187901 6.87903327
8.25304441 6.37500263 6.85502842
6.85266864 8.75855006 6.88159656
10.99911393 6.34833061 6.88227087
8.22252730 3.77814621 9.60017135
8.20749513 5.51183352 8.93500243
5.55545590 4.75765953 9.47519397
4.75222010 6.09960848 9.42814185
7.65727087 4.75956966 9.29370240
4.71132372 5.15590082 9.16750831
8.48440724 3.39169541 10.86155182
6.37785037 4.53109745 11.58022686
7.78696225 4.69131858 11.19935148
--------------------------------------------------------------------------------------------------------
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 4623 (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) : 0.4232075E+04 (-0.2538782E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14445.743080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072174
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404937.98001080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31670883
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00357438
eigenvalues EBANDS = 2476.78839674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.07542395 eV
energy without entropy = 4232.07184957 energy(sigma->0) = 4232.07423249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4333854E+04 (-0.3931042E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14445.743080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072174
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404937.98001080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31670883
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00126964
eigenvalues EBANDS = -1857.06115343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.77897023 eV
energy without entropy = -101.77770059 energy(sigma->0) = -101.77854702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3233993E+03 (-0.3027476E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14445.743080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072174
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404937.98001080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31670883
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00793978
eigenvalues EBANDS = -2180.46962299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.17823037 eV
energy without entropy = -425.18617015 energy(sigma->0) = -425.18087697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10880
total energy-change (2. order) :-0.8594309E+01 (-0.8485995E+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 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14445.743080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072174
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404937.98001080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31670883
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01166591
eigenvalues EBANDS = -2189.06765790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.77253916 eV
energy without entropy = -433.78420507 energy(sigma->0) = -433.77642780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11104
total energy-change (2. order) :-0.2932323E+00 (-0.2922963E+00)
number of electron 674.0000009 magnetization 69.7846187
augmentation part 188.7055680 magnetization 54.6218726
DIPCOR: dipole corrections for dipol
direction 3 min pos 235,
dipolmoment 0.000000 0.000000 -0.000345 electrons x Angstroem
Tr[quadrupol] -14445.743080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99441E+01 rms(broyden)= 0.99438E+01
rms(prec ) = 0.10012E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66072174
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404937.98001080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31670883
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01205583
eigenvalues EBANDS = -2189.36128012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.06577146 eV
energy without entropy = -434.07782729 energy(sigma->0) = -434.06979007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9686
total energy-change (2. order) : 0.5581306E+02 (-0.1125564E+02)
number of electron 674.0000010 magnetization 66.5201955
augmentation part 198.4895884 magnetization 47.9548252
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.120034 electrons x Angstroem
Tr[quadrupol] -14436.164179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000422 eV
added-field ion interaction 0.649769 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68211E+01 rms(broyden)= 0.68210E+01
rms(prec ) = 0.70224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.30164037
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404205.41678178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.83242220
PAW double counting = 52069.98387883 -50361.14632566
entropy T*S EENTRO = 0.00003891
eigenvalues EBANDS = -2784.24168925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.25270703 eV
energy without entropy = -378.25274593 energy(sigma->0) = -378.25272000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10051
total energy-change (2. order) :-0.1327818E+03 (-0.1697501E+02)
number of electron 674.0000009 magnetization 63.4919284
augmentation part 193.7988621 magnetization 53.3129480
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.657830 electrons x Angstroem
Tr[quadrupol] -14457.972642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080406 eV
added-field ion interaction -38.652345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92121E+01 rms(broyden)= 0.92118E+01
rms(prec ) = 0.10536E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8655
1.3884 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.91954177
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -405010.33181281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.02863411
PAW double counting = 57164.29854077 -55500.93577510
entropy T*S EENTRO = 0.01347719
eigenvalues EBANDS = -2013.46126458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -511.03454929 eV
energy without entropy = -511.04802647 energy(sigma->0) = -511.03904168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) : 0.8164827E+02 (-0.7453067E+01)
number of electron 674.0000010 magnetization 62.1264201
augmentation part 200.4579745 magnetization 49.0467166
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 1.967466 electrons x Angstroem
Tr[quadrupol] -14448.620217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.113246 eV
added-field ion interaction 51.741708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58611E+01 rms(broyden)= 0.58604E+01
rms(prec ) = 0.75193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8250
1.6787 0.5347 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.28075491
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404416.81418489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.86980181
PAW double counting = 60306.65003101 -58677.80211208
entropy T*S EENTRO = 0.00918837
eigenvalues EBANDS = -2587.01386477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.38627628 eV
energy without entropy = -429.39546465 energy(sigma->0) = -429.38933907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10206
total energy-change (2. order) :-0.4166053E+02 (-0.4248380E+01)
number of electron 674.0000010 magnetization 59.7941228
augmentation part 198.6883689 magnetization 46.2072062
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.637291 electrons x Angstroem
Tr[quadrupol] -14439.507552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.203481 eV
added-field ion interaction -61.488492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77004E+01 rms(broyden)= 0.76999E+01
rms(prec ) = 0.10891E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8150
2.1072 0.7346 0.2994 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.96031939
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404299.09205562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.16346609
PAW double counting = 61044.81868773 -59422.70542507
entropy T*S EENTRO = -0.01186122
eigenvalues EBANDS = -2626.61404454
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -471.04680388 eV
energy without entropy = -471.03494266 energy(sigma->0) = -471.04285014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) : 0.8140136E+02 (-0.4271056E+01)
number of electron 674.0000010 magnetization 57.9072473
augmentation part 201.4306015 magnetization 40.9328572
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.959754 electrons x Angstroem
Tr[quadrupol] -14450.625906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026948 eV
added-field ion interaction 22.376694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39793E+01 rms(broyden)= 0.39788E+01
rms(prec ) = 0.45413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.2491 0.7256 0.4353 0.2542 0.1028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.00203794
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404491.26544609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.39021201
PAW double counting = 62116.30130896 -60504.15506760
entropy T*S EENTRO = 0.01875910
eigenvalues EBANDS = -2428.37136149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.64544781 eV
energy without entropy = -389.66420691 energy(sigma->0) = -389.65170085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9712
total energy-change (2. order) : 0.1436612E+02 (-0.7384146E+00)
number of electron 674.0000010 magnetization 56.7272201
augmentation part 201.2238860 magnetization 41.2728795
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.334343 electrons x Angstroem
Tr[quadrupol] -14449.998855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003270 eV
added-field ion interaction 6.797657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24048E+01 rms(broyden)= 0.24047E+01
rms(prec ) = 0.27667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
2.0078 0.8121 0.8121 0.3097 0.3097 0.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.44667963
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404520.49539587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.82742125
PAW double counting = 62559.76021170 -60949.62773980
entropy T*S EENTRO = -0.00878753
eigenvalues EBANDS = -2366.61582543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.27932667 eV
energy without entropy = -375.27053914 energy(sigma->0) = -375.27639750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.3217748E+00 (-0.4232401E+00)
number of electron 674.0000010 magnetization 55.8112986
augmentation part 201.0537984 magnetization 40.6916658
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.217801 electrons x Angstroem
Tr[quadrupol] -14447.812514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction 1.828844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20335E+01 rms(broyden)= 0.20335E+01
rms(prec ) = 0.22810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
1.9216 0.8733 0.8733 0.4405 0.1050 0.2574 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47974899
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404494.10375681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24940786
PAW double counting = 62061.84244915 -60444.51641598
entropy T*S EENTRO = -0.01039696
eigenvalues EBANDS = -2395.33269744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.95755183 eV
energy without entropy = -374.94715487 energy(sigma->0) = -374.95408618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) : 0.4719677E+00 (-0.1699561E+00)
number of electron 674.0000010 magnetization 54.7816064
augmentation part 200.9118237 magnetization 38.4983083
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.065624 electrons x Angstroem
Tr[quadrupol] -14447.445624
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 0.551035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12394E+01 rms(broyden)= 0.12394E+01
rms(prec ) = 0.12715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
1.9296 0.9222 0.9222 0.5829 0.2796 0.2796 0.1050 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.20320106
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404490.12587692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.70661378
PAW double counting = 61967.47491019 -60348.33079953
entropy T*S EENTRO = -0.01351755
eigenvalues EBANDS = -2397.83422452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.48558414 eV
energy without entropy = -374.47206659 energy(sigma->0) = -374.48107829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) :-0.2912657E+01 (-0.9519587E-01)
number of electron 674.0000010 magnetization 53.4990875
augmentation part 200.8648972 magnetization 37.3683316
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.112882 electrons x Angstroem
Tr[quadrupol] -14447.500586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -1.958250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11193E+01 rms(broyden)= 0.11192E+01
rms(prec ) = 0.11988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
1.9420 0.9462 0.9462 0.5543 0.3408 0.3408 0.1050 0.2406 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69366961
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404499.14515048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.25776478
PAW double counting = 61983.35651047 -60363.76403876
entropy T*S EENTRO = -0.01735072
eigenvalues EBANDS = -2387.21375587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.39824160 eV
energy without entropy = -377.38089088 energy(sigma->0) = -377.39245803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.3075119E+01 (-0.7888318E-01)
number of electron 674.0000010 magnetization 50.3628308
augmentation part 200.7318594 magnetization 34.3355999
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.165306 electrons x Angstroem
Tr[quadrupol] -14448.127549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000799 eV
added-field ion interaction -3.854107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10544E+01 rms(broyden)= 0.10544E+01
rms(prec ) = 0.11255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.0094 1.2383 1.2383 0.7416 0.7416 0.1050 0.3483 0.2758 0.2758 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.79738576
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404523.06340859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.32132746
PAW double counting = 61977.48279736 -60357.01547357
entropy T*S EENTRO = -0.00824737
eigenvalues EBANDS = -2363.42185082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.47336041 eV
energy without entropy = -380.46511303 energy(sigma->0) = -380.47061128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.7032920E+01 (-0.2262668E+00)
number of electron 674.0000010 magnetization 48.0218924
augmentation part 200.4195749 magnetization 32.7565889
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.021914 electrons x Angstroem
Tr[quadrupol] -14449.994968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.510916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12671E+01 rms(broyden)= 0.12671E+01
rms(prec ) = 0.14468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7262
2.1299 1.3879 1.3879 0.9265 0.5960 0.4362 0.1050 0.2953 0.2953 0.2144
0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.16319464
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404582.21713178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.23448555
PAW double counting = 61949.60205479 -60327.32530920
entropy T*S EENTRO = -0.00426715
eigenvalues EBANDS = -2313.39341632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.50628009 eV
energy without entropy = -387.50201294 energy(sigma->0) = -387.50485770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10713
total energy-change (2. order) :-0.2535266E+01 (-0.7299692E-01)
number of electron 674.0000010 magnetization 45.9457548
augmentation part 200.2927294 magnetization 30.9377009
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.085726 electrons x Angstroem
Tr[quadrupol] -14450.596911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 1.998705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10323E+01 rms(broyden)= 0.10323E+01
rms(prec ) = 0.12307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.1671 1.4431 1.4431 0.8963 0.5264 0.4922 0.4922 0.1050 0.2806 0.2806
0.2597 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.65078274
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404606.85590707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.79692628
PAW double counting = 61982.07844637 -60359.64268921
entropy T*S EENTRO = -0.00679801
eigenvalues EBANDS = -2291.49641634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04154588 eV
energy without entropy = -390.03474787 energy(sigma->0) = -390.03927987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.1598660E+01 (-0.6097306E-01)
number of electron 674.0000010 magnetization 42.3302671
augmentation part 200.2071918 magnetization 27.7923326
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.005895 electrons x Angstroem
Tr[quadrupol] -14450.545068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.137434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76842E+00 rms(broyden)= 0.76840E+00
rms(prec ) = 0.81792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7462
2.1314 2.1314 0.8490 0.8490 0.8672 0.8672 0.6117 0.1050 0.2918 0.2918
0.2708 0.2306 0.2037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51485752
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404613.57100608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.87479338
PAW double counting = 61951.14038496 -60328.30068428
entropy T*S EENTRO = -0.00808727
eigenvalues EBANDS = -2283.72457390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.64020630 eV
energy without entropy = -391.63211903 energy(sigma->0) = -391.63751055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11997
total energy-change (2. order) :-0.4673063E+01 (-0.1529357E+00)
number of electron 674.0000010 magnetization 40.8000071
augmentation part 200.0902538 magnetization 27.3699735
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.114138 electrons x Angstroem
Tr[quadrupol] -14450.659160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -1.980043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70760E+00 rms(broyden)= 0.70758E+00
rms(prec ) = 0.79265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7398
2.3149 2.3149 0.8727 0.8727 0.8652 0.8652 0.5384 0.1050 0.3247 0.3017
0.3017 0.2573 0.2177 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.67186835
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404622.46657517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.09364283
PAW double counting = 61778.14711069 -60153.44810882
entropy T*S EENTRO = -0.01005431
eigenvalues EBANDS = -2276.73526226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.31326932 eV
energy without entropy = -396.30321501 energy(sigma->0) = -396.30991788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.1906539E+01 (-0.3665149E-01)
number of electron 674.0000010 magnetization 40.1467230
augmentation part 200.0373269 magnetization 27.2650489
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.147382 electrons x Angstroem
Tr[quadrupol] -14450.739060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000635 eV
added-field ion interaction -6.074616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61252E+00 rms(broyden)= 0.61251E+00
rms(prec ) = 0.67484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
2.3173 2.3173 0.8778 0.8778 0.8856 0.8856 0.4882 0.1050 0.3093 0.3093
0.2709 0.2709 0.2294 0.2294 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.57704132
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404628.47250714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.71737830
PAW double counting = 61706.05423222 -60080.59038755
entropy T*S EENTRO = -0.01777222
eigenvalues EBANDS = -2267.92190269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.21980839 eV
energy without entropy = -398.20203617 energy(sigma->0) = -398.21388432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.7331848E+00 (-0.8207796E-02)
number of electron 674.0000010 magnetization 36.3532296
augmentation part 200.0312362 magnetization 23.7828657
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.156188 electrons x Angstroem
Tr[quadrupol] -14450.765072
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000714 eV
added-field ion interaction -7.835604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58752E+00 rms(broyden)= 0.58752E+00
rms(prec ) = 0.64020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
2.3962 2.3962 1.0499 1.0499 0.9196 0.9196 0.6053 0.6053 0.5742 0.1050
0.2944 0.2944 0.3010 0.2510 0.2150 0.2042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.81597522
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404628.70758571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.12326716
PAW double counting = 61697.28005912 -60071.83243724
entropy T*S EENTRO = -0.02094408
eigenvalues EBANDS = -2266.04543701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.95299317 eV
energy without entropy = -398.93204909 energy(sigma->0) = -398.94601181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12996
total energy-change (2. order) :-0.3381405E+01 (-0.1095532E+00)
number of electron 674.0000010 magnetization 31.0090330
augmentation part 200.0319295 magnetization 20.1489393
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.153189 electrons x Angstroem
Tr[quadrupol] -14451.152935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000687 eV
added-field ion interaction -7.685128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57846E+00 rms(broyden)= 0.57845E+00
rms(prec ) = 0.61466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8179
3.4888 2.0010 1.3157 1.3157 0.9559 0.9559 0.6335 0.6335 0.6689 0.1050
0.3256 0.2966 0.2966 0.2622 0.2339 0.2034 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96647791
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404627.34737945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.42771210
PAW double counting = 61684.87332335 -60060.00431332
entropy T*S EENTRO = -0.01686035
eigenvalues EBANDS = -2267.66746750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.33439788 eV
energy without entropy = -402.31753754 energy(sigma->0) = -402.32877777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13910
total energy-change (2. order) :-0.3800916E+01 (-0.1622316E+00)
number of electron 674.0000010 magnetization 25.9942391
augmentation part 199.9920011 magnetization 17.1635652
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.133322 electrons x Angstroem
Tr[quadrupol] -14451.555775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000520 eV
added-field ion interaction -6.688490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51481E+00 rms(broyden)= 0.51479E+00
rms(prec ) = 0.53621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
5.2416 1.9855 1.4752 1.4752 0.9341 0.9341 0.7252 0.6754 0.6754 0.4595
0.1050 0.3233 0.2884 0.2884 0.2490 0.2171 0.2027 0.2027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.96328282
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404622.46468756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.28881355
PAW double counting = 61667.91095079 -60043.79854529
entropy T*S EENTRO = -0.01735127
eigenvalues EBANDS = -2273.45188665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.13531426 eV
energy without entropy = -406.11796299 energy(sigma->0) = -406.12953050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13584
total energy-change (2. order) :-0.3327755E+01 (-0.1226780E+00)
number of electron 674.0000010 magnetization 21.9419126
augmentation part 199.9448321 magnetization 15.2950514
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.120509 electrons x Angstroem
Tr[quadrupol] -14451.636970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000425 eV
added-field ion interaction -4.966993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57663E+00 rms(broyden)= 0.57662E+00
rms(prec ) = 0.60233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9556
6.4290 1.9611 1.5597 1.5597 0.9921 0.9921 0.6854 0.6854 0.6729 0.4062
0.4062 0.1050 0.2914 0.2914 0.2562 0.2562 0.2157 0.2045 0.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.68487477
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404607.71854348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46752627
PAW double counting = 61620.38354570 -59996.68476082
entropy T*S EENTRO = -0.02939466
eigenvalues EBANDS = -2290.00042674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.46306960 eV
energy without entropy = -409.43367494 energy(sigma->0) = -409.45327138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12309
total energy-change (2. order) :-0.1744515E+01 (-0.5533049E-01)
number of electron 674.0000010 magnetization 21.3742577
augmentation part 199.9535179 magnetization 16.7051009
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.118750 electrons x Angstroem
Tr[quadrupol] -14451.447486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000413 eV
added-field ion interaction -4.540175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60629E+00 rms(broyden)= 0.60629E+00
rms(prec ) = 0.62794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
6.4135 1.9632 1.5559 1.5559 0.9884 0.9884 0.6853 0.6853 0.6757 0.4077
0.4077 0.1050 0.2915 0.2915 0.2563 0.2563 0.2157 0.2045 0.1871 0.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.11170535
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404588.83693322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.81968600
PAW double counting = 61583.94632309 -59960.67550546
entropy T*S EENTRO = -0.02611092
eigenvalues EBANDS = -2308.98085928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.20758508 eV
energy without entropy = -411.18147416 energy(sigma->0) = -411.19888144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10535
total energy-change (2. order) :-0.5235702E+00 (-0.2354525E-02)
number of electron 674.0000010 magnetization 22.1878401
augmentation part 199.9563859 magnetization 17.8283628
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.117834 electrons x Angstroem
Tr[quadrupol] -14451.379213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000406 eV
added-field ion interaction -4.505159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61115E+00 rms(broyden)= 0.61115E+00
rms(prec ) = 0.63324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
6.2742 1.9682 1.5128 1.5128 0.7708 0.9591 0.9591 0.6909 0.6909 0.6593
0.4674 0.4674 0.1050 0.3020 0.3020 0.2698 0.2698 0.2329 0.2124 0.2040
0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.14672777
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404585.37593053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28236326
PAW double counting = 61581.03031347 -59957.85019913
entropy T*S EENTRO = -0.02325337
eigenvalues EBANDS = -2312.37528609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73115526 eV
energy without entropy = -411.70790189 energy(sigma->0) = -411.72340414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.1879584E+00 (-0.1139861E-02)
number of electron 674.0000010 magnetization 24.3252755
augmentation part 199.9613018 magnetization 19.4837329
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.121552 electrons x Angstroem
Tr[quadrupol] -14451.448630
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -4.647340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58995E+00 rms(broyden)= 0.58995E+00
rms(prec ) = 0.61087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9398
6.1163 2.0902 1.9650 1.4997 1.4997 0.9634 0.9634 0.6944 0.6944 0.6485
0.5470 0.5470 0.1050 0.3345 0.3345 0.2870 0.2870 0.2486 0.2486 0.2137
0.2043 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.00452025
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404589.62189331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.47887362
PAW double counting = 61587.96346459 -59964.72729452
entropy T*S EENTRO = -0.02816930
eigenvalues EBANDS = -2308.04680759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54319690 eV
energy without entropy = -411.51502760 energy(sigma->0) = -411.53380713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11608
total energy-change (2. order) : 0.3081679E+00 (-0.4473090E-02)
number of electron 674.0000010 magnetization 26.8938106
augmentation part 199.9670561 magnetization 20.7765218
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.124286 electrons x Angstroem
Tr[quadrupol] -14451.556082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000452 eV
added-field ion interaction -4.751867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55200E+00 rms(broyden)= 0.55200E+00
rms(prec ) = 0.57175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
6.1580 3.2180 1.9634 1.5228 1.5228 0.9976 0.9976 0.6838 0.6838 0.6617
0.6079 0.6079 0.4180 0.1050 0.3326 0.2906 0.2906 0.2536 0.2536 0.2043
0.2124 0.2313 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.89997357
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404595.92150700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.85373710
PAW double counting = 61615.14113915 -59991.98990559
entropy T*S EENTRO = -0.03230446
eigenvalues EBANDS = -2301.62027108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.23502895 eV
energy without entropy = -411.20272449 energy(sigma->0) = -411.22426079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12019
total energy-change (2. order) : 0.4949047E-01 (-0.5427015E-02)
number of electron 674.0000010 magnetization 32.5818489
augmentation part 199.9927040 magnetization 24.9040616
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.120754 electrons x Angstroem
Tr[quadrupol] -14451.537215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000427 eV
added-field ion interaction -4.616798 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50311E+00 rms(broyden)= 0.50311E+00
rms(prec ) = 0.52046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
6.6236 5.9993 1.9192 1.6631 1.6631 1.1214 1.1214 0.7282 0.7282 0.6416
0.6416 0.6689 0.5551 0.1050 0.3544 0.2937 0.2937 0.3030 0.2525 0.2478
0.2136 0.2042 0.1843 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.03506836
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404595.56045164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.03764784
PAW double counting = 61648.55637221 -60025.75973452
entropy T*S EENTRO = -0.02369953
eigenvalues EBANDS = -2301.90485056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18553848 eV
energy without entropy = -411.16183895 energy(sigma->0) = -411.17763864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14969
total energy-change (2. order) : 0.1713523E+00 (-0.2863991E-01)
number of electron 674.0000010 magnetization 35.3377750
augmentation part 200.0843828 magnetization 25.5024728
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.106362 electrons x Angstroem
Tr[quadrupol] -14451.121243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000331 eV
added-field ion interaction -4.066544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60181E+00 rms(broyden)= 0.60180E+00
rms(prec ) = 0.61372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1160
7.2313 6.3872 1.7751 1.7464 1.7464 1.1298 1.1298 0.7403 0.7403 0.6426
0.6426 0.6301 0.5592 0.1050 0.3655 0.2948 0.2948 0.2989 0.2569 0.2458
0.2139 0.2040 0.1859 0.1802 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58541717
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404576.78132074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65400541
PAW double counting = 61711.46105863 -60089.88150742
entropy T*S EENTRO = -0.00479365
eigenvalues EBANDS = -2320.48115495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01418618 eV
energy without entropy = -411.00939253 energy(sigma->0) = -411.01258830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11118
total energy-change (2. order) : 0.1879020E+00 (-0.3322221E-02)
number of electron 674.0000010 magnetization 27.0367651
augmentation part 200.0924222 magnetization 16.8252348
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.109248 electrons x Angstroem
Tr[quadrupol] -14451.090957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000349 eV
added-field ion interaction -4.176904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74225E+00 rms(broyden)= 0.74225E+00
rms(prec ) = 0.75359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
8.0049 3.8891 1.9922 1.6561 1.6561 1.1402 1.1402 0.7337 0.7178 0.7178
0.6446 0.6446 0.6141 0.6141 0.4422 0.1050 0.2921 0.2921 0.3038 0.3038
0.2475 0.2475 0.2133 0.2043 0.1840 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47503903
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404576.75909106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04614501
PAW double counting = 61750.47235947 -60129.27706810
entropy T*S EENTRO = 0.00577838
eigenvalues EBANDS = -2320.22355624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82628415 eV
energy without entropy = -410.83206253 energy(sigma->0) = -410.82821028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14795
total energy-change (2. order) :-0.1419631E+01 (-0.2608365E-01)
number of electron 674.0000010 magnetization 21.8192879
augmentation part 200.0914737 magnetization 13.5239441
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.090030 electrons x Angstroem
Tr[quadrupol] -14450.789913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction -3.173502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45249E+00 rms(broyden)= 0.45247E+00
rms(prec ) = 0.46003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
10.0749 2.1220 2.1220 1.9310 1.7466 1.7466 1.1933 1.1933 0.7278 0.7278
0.6849 0.6849 0.6115 0.6115 0.5369 0.1050 0.3447 0.3210 0.2920 0.2920
0.2808 0.2491 0.2491 0.2134 0.2043 0.1841 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47855303
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404557.53886656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08271826
PAW double counting = 61647.05483562 -60025.23114233
entropy T*S EENTRO = -0.01120167
eigenvalues EBANDS = -2340.51492062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.24591489 eV
energy without entropy = -412.23471323 energy(sigma->0) = -412.24218101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14190
total energy-change (2. order) :-0.4532495E+00 (-0.1580486E-01)
number of electron 674.0000010 magnetization 17.2114030
augmentation part 200.0849594 magnetization 11.2412065
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.064729 electrons x Angstroem
Tr[quadrupol] -14450.132899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000123 eV
added-field ion interaction -2.281673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49140E+00 rms(broyden)= 0.49139E+00
rms(prec ) = 0.50284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
11.8254 2.2603 2.2603 1.9227 1.7787 1.7787 1.2340 1.2340 0.7510 0.7510
0.6890 0.6890 0.5998 0.5998 0.5073 0.4530 0.1050 0.3360 0.2938 0.2938
0.2882 0.2603 0.2441 0.2441 0.2134 0.2043 0.1841 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37049664
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404529.75718050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32556180
PAW double counting = 61624.64296426 -60002.93754898
entropy T*S EENTRO = -0.03297399
eigenvalues EBANDS = -2368.74459299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69916439 eV
energy without entropy = -412.66619040 energy(sigma->0) = -412.68817306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13625
total energy-change (2. order) :-0.5728196E+00 (-0.1168867E-01)
number of electron 674.0000010 magnetization 9.9696240
augmentation part 200.0739451 magnetization 6.3351985
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.027257 electrons x Angstroem
Tr[quadrupol] -14449.477187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -0.716818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55604E+00 rms(broyden)= 0.55603E+00
rms(prec ) = 0.56687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
15.6128 2.1690 2.1690 1.9816 1.7419 1.7419 1.3323 1.3323 0.7841 0.7841
0.6813 0.6813 0.6233 0.6233 0.5777 0.5777 0.1050 0.3481 0.2941 0.2941
0.2897 0.2897 0.2478 0.2478 0.2134 0.2043 0.1760 0.1840 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93545292
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404504.11788626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52267065
PAW double counting = 61604.30753684 -59982.69652669
entropy T*S EENTRO = -0.02001827
eigenvalues EBANDS = -2395.63732256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.27198402 eV
energy without entropy = -413.25196574 energy(sigma->0) = -413.26531126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14429
total energy-change (2. order) :-0.9088048E+00 (-0.1967357E-01)
number of electron 674.0000010 magnetization 4.8341938
augmentation part 200.0930289 magnetization 3.4347992
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.020417 electrons x Angstroem
Tr[quadrupol] -14448.651054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.476026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40965E+00 rms(broyden)= 0.40964E+00
rms(prec ) = 0.41841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
17.6601 2.0407 2.0407 2.0164 1.6720 1.6720 1.4304 1.4304 0.7941 0.7941
0.6411 0.6411 0.6741 0.6741 0.5878 0.5878 0.1050 0.3508 0.2958 0.2958
0.2828 0.2828 0.2472 0.2472 0.2393 0.2134 0.2042 0.1840 0.1758 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.12830659
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404469.39898860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38349954
PAW double counting = 61558.25103249 -59936.66923237
entropy T*S EENTRO = 0.01626548
eigenvalues EBANDS = -2431.32578129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18078880 eV
energy without entropy = -414.19705428 energy(sigma->0) = -414.18621063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12452
total energy-change (2. order) :-0.4655997E+00 (-0.7559640E-02)
number of electron 674.0000010 magnetization 4.6524069
augmentation part 200.1279982 magnetization 3.8183193
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.047191 electrons x Angstroem
Tr[quadrupol] -14448.161568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 0.677850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18785E+00 rms(broyden)= 0.18784E+00
rms(prec ) = 0.19162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
17.6597 2.0412 2.0412 2.0159 1.6712 1.6712 1.4312 1.4312 0.7939 0.7939
0.6407 0.6407 0.6736 0.6736 0.5875 0.5875 0.1050 0.3504 0.0180 0.2957
0.2957 0.2825 0.2825 0.2456 0.2456 0.2372 0.2134 0.2042 0.1840 0.1758
0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33007742
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404448.56697452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78382786
PAW double counting = 61524.72002683 -59903.07360013
entropy T*S EENTRO = 0.00829760
eigenvalues EBANDS = -2452.28215292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64638848 eV
energy without entropy = -414.65468609 energy(sigma->0) = -414.64915435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10468
total energy-change (2. order) :-0.1961824E-01 (-0.3150575E-03)
number of electron 674.0000010 magnetization 3.8726537
augmentation part 200.1259876 magnetization 3.0831162
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.046890 electrons x Angstroem
Tr[quadrupol] -14448.121377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction 0.533635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17935E+00 rms(broyden)= 0.17935E+00
rms(prec ) = 0.18324E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
18.6683 1.9796 1.9796 1.7996 1.7800 1.7800 1.5456 1.5456 0.7877 0.7877
0.7998 0.7998 0.6418 0.6418 0.6544 0.6544 0.6165 0.6165 0.1050 0.3543
0.2926 0.2926 0.3035 0.3035 0.2509 0.2509 0.2467 0.2134 0.2043 0.1841
0.1760 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18586286
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404447.33424325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76436003
PAW double counting = 61527.03182777 -59905.38751690
entropy T*S EENTRO = 0.00722328
eigenvalues EBANDS = -2453.36762987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.66600672 eV
energy without entropy = -414.67323000 energy(sigma->0) = -414.66841448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12044
total energy-change (2. order) :-0.2396320E+00 (-0.1518905E-02)
number of electron 674.0000010 magnetization 2.2534102
augmentation part 200.1477583 magnetization 1.6800540
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.058723 electrons x Angstroem
Tr[quadrupol] -14447.640115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 0.668301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14272E+00 rms(broyden)= 0.14272E+00
rms(prec ) = 0.14900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
20.7154 2.0475 2.0475 1.9062 1.9062 1.6834 1.6834 1.5266 1.0080 1.0080
0.7263 0.7263 0.6673 0.6673 0.6382 0.6382 0.6376 0.5821 0.1050 0.3904
0.3279 0.2927 0.2927 0.3005 0.3005 0.2494 0.2494 0.2459 0.2134 0.2043
0.1841 0.1760 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32049221
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404431.41932947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45893178
PAW double counting = 61557.05684085 -59935.69296870
entropy T*S EENTRO = 0.00341982
eigenvalues EBANDS = -2469.06713461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.90563875 eV
energy without entropy = -414.90905857 energy(sigma->0) = -414.90677869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12662
total energy-change (2. order) :-0.1786071E+00 (-0.2083467E-02)
number of electron 674.0000010 magnetization 1.0797242
augmentation part 200.1860325 magnetization 0.8855279
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.082274 electrons x Angstroem
Tr[quadrupol] -14446.952664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction 0.445365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12203E+00 rms(broyden)= 0.12203E+00
rms(prec ) = 0.12910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
21.7391 2.2292 2.2292 1.8718 1.8718 1.6561 1.6561 1.5011 1.0643 1.0643
0.7262 0.7262 0.6886 0.6886 0.6237 0.6237 0.6364 0.5169 0.5169 0.1050
0.3463 0.2926 0.2926 0.3039 0.3039 0.2494 0.2494 0.2500 0.2134 0.1841
0.2043 0.2032 0.1760 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09745944
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404408.43976865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15742112
PAW double counting = 61573.22413958 -59952.13585616
entropy T*S EENTRO = -0.00006121
eigenvalues EBANDS = -2491.42168937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08424589 eV
energy without entropy = -415.08418468 energy(sigma->0) = -415.08422549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11494
total energy-change (2. order) :-0.5564762E-01 (-0.9368428E-03)
number of electron 674.0000010 magnetization 0.0908214
augmentation part 200.2001463 magnetization 0.1580047
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.115081 electrons x Angstroem
Tr[quadrupol] -14446.803186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000387 eV
added-field ion interaction 4.743290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10606E+00 rms(broyden)= 0.10606E+00
rms(prec ) = 0.11354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
22.1556 2.4370 2.4370 1.6570 1.6570 1.7755 1.7755 1.5271 1.1301 1.1301
0.7369 0.7369 0.7070 0.7070 0.6118 0.6118 0.6453 0.5480 0.5480 0.1050
0.3781 0.3380 0.2928 0.2928 0.2994 0.2994 0.2500 0.2500 0.2445 0.2134
0.2043 0.1841 0.1761 0.1665 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.39519531
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404396.10593276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04163231
PAW double counting = 61570.77361021 -59949.70294687
entropy T*S EENTRO = -0.00011910
eigenvalues EBANDS = -2507.97544199
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13989352 eV
energy without entropy = -415.13977442 energy(sigma->0) = -415.13985382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.1411297E+00 (-0.1084152E-02)
number of electron 674.0000010 magnetization -0.3498489
augmentation part 200.2070766 magnetization -0.0544023
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.135508 electrons x Angstroem
Tr[quadrupol] -14446.462436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000537 eV
added-field ion interaction 7.606763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97280E-01 rms(broyden)= 0.97278E-01
rms(prec ) = 0.10427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
22.7859 2.7115 2.7115 1.6701 1.6701 1.7134 1.7134 1.6051 1.1584 1.1584
0.8156 0.8156 0.6999 0.6999 0.7315 0.6487 0.6487 0.6075 0.6075 0.5281
0.1050 0.3626 0.2926 0.2926 0.3127 0.3127 0.2911 0.2493 0.2493 0.2452
0.2134 0.2043 0.1841 0.1760 0.1660 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.25851882
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404381.73325712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86105576
PAW double counting = 61571.78306476 -59950.64146258
entropy T*S EENTRO = 0.00162773
eigenvalues EBANDS = -2525.24467995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28102322 eV
energy without entropy = -415.28265096 energy(sigma->0) = -415.28156580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12079
total energy-change (2. order) :-0.1814514E+00 (-0.1651512E-02)
number of electron 674.0000010 magnetization -0.3806765
augmentation part 200.2017046 magnetization 0.0040941
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.131906 electrons x Angstroem
Tr[quadrupol] -14445.970974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000509 eV
added-field ion interaction 7.798078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88285E-01 rms(broyden)= 0.88283E-01
rms(prec ) = 0.90596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
23.4488 2.7292 2.7292 1.6778 1.6778 1.8102 1.6842 1.6842 1.0860 1.0860
1.0385 0.7875 0.7875 0.6917 0.6917 0.6711 0.6711 0.6400 0.6400 0.5392
0.1050 0.4000 0.3415 0.2926 0.2926 0.3023 0.3023 0.2730 0.2492 0.2492
0.2454 0.2134 0.2043 0.1841 0.1760 0.1675 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.44986175
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404367.43077207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65609893
PAW double counting = 61574.09348151 -59952.78316453
entropy T*S EENTRO = 0.00199307
eigenvalues EBANDS = -2539.88408267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46247465 eV
energy without entropy = -415.46446771 energy(sigma->0) = -415.46313900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11323
total energy-change (2. order) :-0.1023715E+00 (-0.8215524E-03)
number of electron 674.0000010 magnetization -0.2068295
augmentation part 200.1930563 magnetization 0.1531658
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.124413 electrons x Angstroem
Tr[quadrupol] -14445.686700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000453 eV
added-field ion interaction 7.355127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68227E-01 rms(broyden)= 0.68227E-01
rms(prec ) = 0.69227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3679
23.6968 2.6047 2.6047 2.0689 1.6791 1.6791 1.6519 1.6519 1.3529 1.1179
1.1179 0.6873 0.6873 0.7177 0.7177 0.7117 0.7117 0.6476 0.6476 0.5627
0.5627 0.1050 0.3662 0.3318 0.2926 0.2926 0.3012 0.3012 0.2043 0.2134
0.2596 0.2485 0.2485 0.2437 0.1841 0.1760 0.1674 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.00696643
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404359.70724073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54336569
PAW double counting = 61568.76568759 -59947.28357639
entropy T*S EENTRO = 0.00139816
eigenvalues EBANDS = -2547.32555621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56484610 eV
energy without entropy = -415.56624427 energy(sigma->0) = -415.56531216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.6060418E-01 (-0.3217131E-03)
number of electron 674.0000010 magnetization 0.0319188
augmentation part 200.1880773 magnetization 0.3244690
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.121990 electrons x Angstroem
Tr[quadrupol] -14445.582466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction 7.211899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59765E-01 rms(broyden)= 0.59765E-01
rms(prec ) = 0.62765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
23.7740 2.9491 2.2597 2.2597 1.6742 1.6742 1.8201 1.7170 1.7170 1.1359
1.1359 0.7693 0.7693 0.6952 0.6952 0.7263 0.6465 0.6465 0.6560 0.6560
0.5550 0.4689 0.1050 0.3556 0.2927 0.2927 0.3211 0.2992 0.2992 0.2043
0.2134 0.2497 0.2497 0.2475 0.2444 0.1841 0.1760 0.1674 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.86375647
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404356.66790322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48166874
PAW double counting = 61564.72349735 -59943.16095689
entropy T*S EENTRO = 0.00065402
eigenvalues EBANDS = -2550.30027612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62545029 eV
energy without entropy = -415.62610431 energy(sigma->0) = -415.62566829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.4218306E-01 (-0.9183478E-03)
number of electron 674.0000010 magnetization 0.0417108
augmentation part 200.1865755 magnetization 0.2394699
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.116027 electrons x Angstroem
Tr[quadrupol] -14445.239369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000394 eV
added-field ion interaction 6.513169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50357E-01 rms(broyden)= 0.50356E-01
rms(prec ) = 0.54602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
23.8350 4.1119 2.0968 2.0968 1.6686 1.6686 1.9298 1.8254 1.8254 1.1928
1.1928 0.8190 0.8190 0.6916 0.6916 0.7619 0.6564 0.6564 0.6642 0.6642
0.5634 0.5634 0.1050 0.3792 0.3528 0.2926 0.2926 0.3068 0.3068 0.2956
0.2043 0.2134 0.2488 0.2488 0.2488 0.2428 0.1841 0.1760 0.1674 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.16506796
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404347.13779004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42283932
PAW double counting = 61567.35265318 -59945.75572867
entropy T*S EENTRO = -0.00039016
eigenvalues EBANDS = -2559.14839430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66763335 eV
energy without entropy = -415.66724319 energy(sigma->0) = -415.66750329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12073
total energy-change (2. order) :-0.2777745E-01 (-0.7845762E-03)
number of electron 674.0000010 magnetization 0.0249425
augmentation part 200.1904110 magnetization 0.1794102
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.104458 electrons x Angstroem
Tr[quadrupol] -14444.867379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction 5.552109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39429E-01 rms(broyden)= 0.39428E-01
rms(prec ) = 0.40349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
23.8792 4.8399 2.2993 2.2993 1.6678 1.6678 1.8645 1.7608 1.7608 1.2550
1.2550 0.8626 0.8626 0.8340 0.6965 0.6965 0.6649 0.6649 0.6697 0.6697
0.6116 0.5162 0.5162 0.1050 0.3633 0.3326 0.2926 0.2926 0.3062 0.3062
0.2919 0.2043 0.2134 0.2494 0.2494 0.2463 0.2430 0.1841 0.1760 0.1674
0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.20408238
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404336.79475678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37353629
PAW double counting = 61569.31006256 -59947.71726341
entropy T*S EENTRO = -0.00079924
eigenvalues EBANDS = -2568.50438195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69541080 eV
energy without entropy = -415.69461155 energy(sigma->0) = -415.69514438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.8603903E-01 (-0.7758442E-03)
number of electron 674.0000010 magnetization -0.0035190
augmentation part 200.1918964 magnetization 0.0956609
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.085569 electrons x Angstroem
Tr[quadrupol] -14444.567747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000214 eV
added-field ion interaction 4.292808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26223E-01 rms(broyden)= 0.26222E-01
rms(prec ) = 0.29071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4139
23.8248 6.1209 2.4465 2.4465 1.6693 1.6693 1.6747 1.6747 1.6071 1.6071
1.0893 1.0893 0.9403 0.6983 0.6983 0.7426 0.7426 0.6629 0.6629 0.6672
0.6672 0.5987 0.5987 0.4239 0.1050 0.3580 0.3271 0.2926 0.2926 0.3017
0.3017 0.2845 0.2043 0.2134 0.2491 0.2491 0.2468 0.2431 0.1841 0.1760
0.1674 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.94488672
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404328.64287474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27567789
PAW double counting = 61565.51969398 -59943.88332995
entropy T*S EENTRO = -0.00103549
eigenvalues EBANDS = -2575.42857760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78144983 eV
energy without entropy = -415.78041434 energy(sigma->0) = -415.78110466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) :-0.9086305E-01 (-0.5735016E-03)
number of electron 674.0000010 magnetization -0.1556085
augmentation part 200.1877903 magnetization -0.1029932
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.069583 electrons x Angstroem
Tr[quadrupol] -14444.379662
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 3.283191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21577E-01 rms(broyden)= 0.21577E-01
rms(prec ) = 0.23240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
23.8666 8.5460 2.4430 2.4430 1.6691 1.6691 1.9117 1.9117 1.6651 1.6651
1.1131 1.1131 1.1125 0.7879 0.7879 0.6967 0.6967 0.6539 0.6539 0.6300
0.6300 0.6184 0.5519 0.5519 0.1050 0.3758 0.3550 0.2926 0.2926 0.3152
0.3016 0.3016 0.2780 0.2043 0.2134 0.2494 0.2494 0.2465 0.2427 0.1841
0.1760 0.1674 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.93534153
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404323.97081488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18877610
PAW double counting = 61562.09576333 -59940.41162557
entropy T*S EENTRO = -0.00091964
eigenvalues EBANDS = -2579.14294311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87231287 eV
energy without entropy = -415.87139323 energy(sigma->0) = -415.87200633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.1115620E+00 (-0.2300106E-03)
number of electron 674.0000010 magnetization -0.2202104
augmentation part 200.1868592 magnetization -0.1547912
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.060232 electrons x Angstroem
Tr[quadrupol] -14444.232737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction 2.662282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19370E-01 rms(broyden)= 0.19370E-01
rms(prec ) = 0.21296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
24.0698 9.6917 2.5353 2.5353 2.1079 1.6689 1.6689 1.6958 1.6958 1.6862
1.1374 1.1374 1.1865 0.8134 0.8134 0.6955 0.6955 0.6576 0.6576 0.6427
0.6427 0.6299 0.5635 0.5635 0.1050 0.4216 0.3619 0.3333 0.2927 0.2927
0.3141 0.2989 0.2989 0.2043 0.2134 0.2732 0.2493 0.2493 0.2467 0.2428
0.1841 0.1760 0.1674 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.31446836
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404320.30514849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07590558
PAW double counting = 61566.70068570 -59945.05051217
entropy T*S EENTRO = -0.00091864
eigenvalues EBANDS = -2582.15246457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98387487 eV
energy without entropy = -415.98295623 energy(sigma->0) = -415.98356866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10669
total energy-change (2. order) :-0.5046594E-01 (-0.5377211E-04)
number of electron 674.0000010 magnetization -0.2887498
augmentation part 200.1889742 magnetization -0.2161652
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.054794 electrons x Angstroem
Tr[quadrupol] -14444.173913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 2.258425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15047E-01 rms(broyden)= 0.15046E-01
rms(prec ) = 0.17340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
23.9509 9.8472 2.3356 2.3356 1.5406 1.5406 1.7447 1.7447 1.5372 1.5372
0.7258 0.7258 0.8485 0.8485 0.6887 0.6887 0.6915 0.5321 0.5321 0.5451
0.3805 0.3603 0.3438 0.3438 0.1646 0.1646 0.1737 0.1758 0.1862 0.3198
0.2993 0.2993 0.2074 0.2171 0.2830 0.2588 0.2486 0.2486 0.2415 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91062959
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404318.82952577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01936775
PAW double counting = 61570.36562480 -59948.76929123
entropy T*S EENTRO = -0.00106638
eigenvalues EBANDS = -2583.16418893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03434082 eV
energy without entropy = -416.03327443 energy(sigma->0) = -416.03398536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.9676842E-02 (-0.1933579E-04)
number of electron 674.0000010 magnetization -0.2411197
augmentation part 200.1916591 magnetization -0.1572592
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.049399 electrons x Angstroem
Tr[quadrupol] -14444.176492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 1.888669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14594E-01 rms(broyden)= 0.14594E-01
rms(prec ) = 0.15479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5078
23.8401 10.6989 2.3826 2.3826 1.5015 1.5015 1.7383 1.7383 1.6269 1.6269
0.7332 0.7332 0.8505 0.8505 0.7147 0.7147 0.7594 0.6045 0.6045 0.5194
0.5194 0.3681 0.3681 0.3450 0.3450 0.1665 0.1661 0.1759 0.1861 0.1804
0.3257 0.3015 0.3015 0.2804 0.2089 0.2182 0.2528 0.2495 0.2495 0.2418
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54089020
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404318.98681729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00494142
PAW double counting = 61570.63114933 -59949.06587532
entropy T*S EENTRO = -0.00098913
eigenvalues EBANDS = -2582.60142623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04401766 eV
energy without entropy = -416.04302852 energy(sigma->0) = -416.04368795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10324
total energy-change (2. order) :-0.5939612E-02 (-0.1315419E-04)
number of electron 674.0000010 magnetization -0.1025192
augmentation part 200.1910175 magnetization -0.0364718
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.044087 electrons x Angstroem
Tr[quadrupol] -14444.201258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.685578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11949E-01 rms(broyden)= 0.11949E-01
rms(prec ) = 0.12259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
23.5245 11.4377 2.5030 1.5401 1.5401 2.1960 1.7867 1.7867 1.7654 1.7654
1.0854 0.8664 0.8664 0.7211 0.7211 0.7507 0.6712 0.6712 0.6121 0.5353
0.5353 0.3875 0.3688 0.3499 0.3499 0.3350 0.3198 0.3005 0.3005 0.1669
0.1659 0.1849 0.1815 0.1759 0.2091 0.2177 0.2778 0.2491 0.2491 0.2418
0.2479 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.33781350
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404320.12132959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00418152
PAW double counting = 61571.63971527 -59950.09267613
entropy T*S EENTRO = -0.00113260
eigenvalues EBANDS = -2581.25063860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.04995727 eV
energy without entropy = -416.04882467 energy(sigma->0) = -416.04957974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) :-0.1298724E-02 (-0.1174206E-04)
number of electron 674.0000010 magnetization -0.0637780
augmentation part 200.1897298 magnetization -0.0338367
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.036685 electrons x Angstroem
Tr[quadrupol] -14444.237325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.293131 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58845E-02 rms(broyden)= 0.58841E-02
rms(prec ) = 0.65477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
23.4418 11.8134 1.5588 1.5588 2.3975 2.3975 1.8282 1.8282 2.0611 1.4609
1.4609 0.7226 0.7226 0.8363 0.8363 0.8667 0.6639 0.6639 0.6259 0.5292
0.5292 0.5492 0.3841 0.3607 0.3607 0.3525 0.1660 0.1668 0.1758 0.1774
0.1838 0.3227 0.3227 0.3021 0.3021 0.2083 0.2159 0.2789 0.2489 0.2489
0.2418 0.2484 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.94538399
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404321.91877510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01141026
PAW double counting = 61571.73213995 -59950.19370041
entropy T*S EENTRO = -0.00129907
eigenvalues EBANDS = -2579.06052498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05125599 eV
energy without entropy = -416.04995692 energy(sigma->0) = -416.05082297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8157
total energy-change (2. order) :-0.7038220E-03 (-0.4080105E-05)
number of electron 674.0000010 magnetization -0.0376297
augmentation part 200.1899955 magnetization -0.0182123
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.033439 electrons x Angstroem
Tr[quadrupol] -14444.250109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.078928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41245E-02 rms(broyden)= 0.41243E-02
rms(prec ) = 0.47162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
23.3761 12.0087 1.5639 1.5639 2.4753 2.4753 1.7901 1.7901 2.0195 1.6519
1.6519 0.9587 0.7272 0.7272 0.8373 0.8373 0.6748 0.6748 0.6495 0.5739
0.5395 0.5395 0.4438 0.3743 0.3554 0.3554 0.3501 0.1661 0.1669 0.1757
0.1768 0.1839 0.3154 0.3154 0.3084 0.2967 0.2082 0.2154 0.2776 0.2420
0.2488 0.2488 0.2487 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.73118825
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404322.60501396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01344004
PAW double counting = 61571.05738398 -59949.52300894
entropy T*S EENTRO = -0.00132209
eigenvalues EBANDS = -2578.15873646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05195981 eV
energy without entropy = -416.05063772 energy(sigma->0) = -416.05151912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7503
total energy-change (2. order) :-0.5813586E-03 (-0.2709150E-05)
number of electron 674.0000010 magnetization -0.0021052
augmentation part 200.1903668 magnetization 0.0103259
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.031226 electrons x Angstroem
Tr[quadrupol] -14444.262956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction 1.007549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26369E-02 rms(broyden)= 0.26366E-02
rms(prec ) = 0.28253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
18.4311 11.9925 2.6214 2.2239 1.8847 1.8847 1.8291 1.2900 1.2900 1.1707
1.1707 0.7885 0.7885 0.8276 0.8276 0.6046 0.6046 0.6319 0.5456 0.5007
0.5007 0.1344 0.3949 0.3777 0.3535 0.1666 0.1668 0.1837 0.1759 0.3284
0.2158 0.3118 0.2958 0.2897 0.2802 0.2759 0.2376 0.2497 0.2433 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.65981344
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404323.12539541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01471577
PAW double counting = 61570.29455498 -59948.76197618
entropy T*S EENTRO = -0.00133329
eigenvalues EBANDS = -2577.56702984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05254117 eV
energy without entropy = -416.05120788 energy(sigma->0) = -416.05209674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6843
total energy-change (2. order) : 0.6373118E-04 (-0.1772195E-05)
number of electron 674.0000010 magnetization -0.0045107
augmentation part 200.1899222 magnetization -0.0000107
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.028792 electrons x Angstroem
Tr[quadrupol] -14444.275059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.843090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15898E-02 rms(broyden)= 0.15893E-02
rms(prec ) = 0.17520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
18.4633 12.0902 2.6877 2.2215 1.9170 1.9170 1.8979 1.2991 1.2991 1.2645
1.2645 0.7889 0.7889 0.8085 0.8085 0.6286 0.6286 0.6204 0.5558 0.5156
0.5156 0.4480 0.1301 0.3778 0.3778 0.3485 0.1664 0.1669 0.1836 0.1759
0.2158 0.3238 0.3118 0.2957 0.2805 0.2824 0.2741 0.2376 0.2494 0.2433
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49535780
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404323.82292394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01803242
PAW double counting = 61569.76897130 -59948.23406577
entropy T*S EENTRO = -0.00131828
eigenvalues EBANDS = -2576.71064034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05247744 eV
energy without entropy = -416.05115917 energy(sigma->0) = -416.05203802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6593
total energy-change (2. order) :-0.4525169E-03 (-0.7911823E-06)
number of electron 674.0000010 magnetization 0.0186441
augmentation part 200.1897520 magnetization 0.0221988
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.027264 electrons x Angstroem
Tr[quadrupol] -14444.276686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.716997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14221E-02 rms(broyden)= 0.14216E-02
rms(prec ) = 0.18868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
18.1661 12.2183 2.7189 2.2790 2.2185 1.8497 1.8497 1.3111 1.3111 1.4257
1.4257 0.7854 0.7854 0.8261 0.8261 0.7391 0.6182 0.6182 0.5881 0.5146
0.5017 0.5017 0.1279 0.4177 0.1667 0.1667 0.1759 0.1836 0.3756 0.3660
0.2150 0.3355 0.3198 0.3118 0.2955 0.2692 0.2809 0.2793 0.2365 0.2490
0.2432 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36926741
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404324.11815362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01869103
PAW double counting = 61569.31023311 -59947.77352092
entropy T*S EENTRO = -0.00132745
eigenvalues EBANDS = -2576.29222889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05292996 eV
energy without entropy = -416.05160251 energy(sigma->0) = -416.05248748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6463
total energy-change (2. order) :-0.2871730E-03 (-0.6391849E-06)
number of electron 674.0000010 magnetization -0.0062180
augmentation part 200.1893822 magnetization -0.0082372
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.026069 electrons x Angstroem
Tr[quadrupol] -14444.277835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 0.530022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10787E-02 rms(broyden)= 0.10781E-02
rms(prec ) = 0.12051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
18.0053 12.1935 2.9681 2.3472 2.3472 1.3333 1.3333 1.8076 1.8076 1.3719
1.3719 1.2767 0.7816 0.7816 0.8088 0.8088 0.7473 0.6022 0.6022 0.5916
0.5025 0.5025 0.1218 0.4231 0.1666 0.1668 0.1759 0.1833 0.3734 0.3673
0.3673 0.2191 0.2191 0.3260 0.3211 0.2970 0.2927 0.2806 0.2727 0.2576
0.2489 0.2433 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18229484
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404324.56569348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02045525
PAW double counting = 61569.25719364 -59947.72041812
entropy T*S EENTRO = -0.00132461
eigenvalues EBANDS = -2575.65983402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05321713 eV
energy without entropy = -416.05189252 energy(sigma->0) = -416.05277560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6628
total energy-change (2. order) :-0.5759461E-03 (-0.6721099E-06)
number of electron 674.0000010 magnetization -0.0073791
augmentation part 200.1895889 magnetization -0.0046976
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.025298 electrons x Angstroem
Tr[quadrupol] -14444.273941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 0.363382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87102E-03 rms(broyden)= 0.87036E-03
rms(prec ) = 0.97762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
18.0032 12.1977 3.1741 2.6089 1.3219 1.3219 2.2676 1.8555 1.8019 1.8019
1.3157 1.3157 0.7815 0.7815 0.8021 0.8021 0.7787 0.6800 0.6177 0.6177
0.5786 0.4981 0.4981 0.4182 0.1200 0.3779 0.3633 0.1663 0.1671 0.1758
0.1829 0.1986 0.2132 0.3356 0.3216 0.3216 0.2966 0.2867 0.2799 0.2700
0.2530 0.2436 0.2455 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.01565608
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404324.83034725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02068731
PAW double counting = 61568.94512739 -59947.40870448
entropy T*S EENTRO = -0.00131933
eigenvalues EBANDS = -2575.22900215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05379308 eV
energy without entropy = -416.05247374 energy(sigma->0) = -416.05335330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4958
total energy-change (2. order) :-0.3546217E-03 (-0.3020891E-06)
number of electron 674.0000010 magnetization 0.0036078
augmentation part 200.1894528 magnetization 0.0064583
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.023152 electrons x Angstroem
Tr[quadrupol] -14444.317619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.161504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17660E-02 rms(broyden)= 0.17656E-02
rms(prec ) = 0.24918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
11.3632 11.3632 3.2096 2.4397 1.4455 1.4455 2.1782 1.7390 1.7390 1.2684
1.2684 1.1963 0.7643 0.7643 0.8032 0.6929 0.6929 0.6112 0.6112 0.0610
0.5525 0.5091 0.4023 0.1659 0.1673 0.1818 0.1756 0.2001 0.3614 0.3614
0.3278 0.3209 0.3209 0.2988 0.2792 0.2702 0.2532 0.2429 0.2467 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.81378049
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.05171784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02126541
PAW double counting = 61568.98485666 -59947.44882048
entropy T*S EENTRO = -0.00132372
eigenvalues EBANDS = -2575.80629759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05414770 eV
energy without entropy = -416.05282398 energy(sigma->0) = -416.05370646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5633
total energy-change (2. order) :-0.2210993E-04 (-0.1949339E-06)
number of electron 674.0000010 magnetization -0.0006140
augmentation part 200.1893597 magnetization -0.0000274
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.021931 electrons x Angstroem
Tr[quadrupol] -14444.337611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.427373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15669E-02 rms(broyden)= 0.15666E-02
rms(prec ) = 0.22740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
11.6167 11.6167 3.3485 2.4389 2.1856 1.4222 1.4222 1.7259 1.7259 1.4858
1.1917 1.1917 0.7687 0.7687 0.8090 0.7157 0.7157 0.6173 0.6173 0.5361
0.5196 0.0952 0.4132 0.3808 0.3635 0.1660 0.1672 0.1756 0.1814 0.2002
0.3441 0.3214 0.3214 0.2987 0.2799 0.2721 0.2570 0.2397 0.2442 0.2442
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07965126
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.24568889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02205847
PAW double counting = 61569.01953598 -59947.48362568
entropy T*S EENTRO = -0.00132330
eigenvalues EBANDS = -2575.87888702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05416981 eV
energy without entropy = -416.05284651 energy(sigma->0) = -416.05372871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3197
total energy-change (2. order) :-0.1635291E-03 (-0.4995014E-07)
number of electron 674.0000010 magnetization -0.0028273
augmentation part 200.1893949 magnetization -0.0015754
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.021626 electrons x Angstroem
Tr[quadrupol] -14444.345274
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.536613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10070E-02 rms(broyden)= 0.10064E-02
rms(prec ) = 0.14533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
11.4848 11.4848 3.7720 2.5347 1.4419 1.4419 2.1771 1.7560 1.7560 1.4654
1.2436 1.2436 0.7868 0.7868 0.8612 0.7664 0.7415 0.6122 0.6122 0.5800
0.5209 0.5209 0.0935 0.3889 0.3756 0.3611 0.3432 0.3214 0.3214 0.1660
0.1672 0.2019 0.1917 0.1756 0.1804 0.2990 0.2800 0.2714 0.2540 0.2430
0.2465 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18889213
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.28732637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02197523
PAW double counting = 61568.94804684 -59947.41252229
entropy T*S EENTRO = -0.00132245
eigenvalues EBANDS = -2575.94618579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05433334 eV
energy without entropy = -416.05301089 energy(sigma->0) = -416.05389252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5275
total energy-change (2. order) :-0.2198340E-03 (-0.2221925E-06)
number of electron 674.0000010 magnetization -0.0097412
augmentation part 200.1894901 magnetization -0.0081954
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.021887 electrons x Angstroem
Tr[quadrupol] -14444.348027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.555158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88887E-03 rms(broyden)= 0.88811E-03
rms(prec ) = 0.12233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
11.3442 11.3442 3.7942 2.5576 1.5055 1.5055 2.1906 1.7649 1.7649 1.3889
1.3368 1.3368 0.7609 0.7609 0.8670 0.8442 0.6409 0.6409 0.7153 0.6873
0.0410 0.5592 0.5179 0.3972 0.3709 0.3709 0.1673 0.1658 0.1751 0.1799
0.1799 0.1980 0.3411 0.3186 0.3186 0.3019 0.2433 0.2453 0.2503 0.2503
0.2643 0.2720 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20743694
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.40946336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02220096
PAW double counting = 61568.89686527 -59947.36184335
entropy T*S EENTRO = -0.00131519
eigenvalues EBANDS = -2575.84254381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05455317 eV
energy without entropy = -416.05323798 energy(sigma->0) = -416.05411478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) :-0.1377726E-03 (-0.8802223E-07)
number of electron 674.0000010 magnetization -0.0104533
augmentation part 200.1894953 magnetization -0.0074935
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.022329 electrons x Angstroem
Tr[quadrupol] -14444.343906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.519948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13195E-02 rms(broyden)= 0.13191E-02
rms(prec ) = 0.18404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
11.1900 11.1900 3.8840 2.5555 1.5400 1.5400 2.1930 1.8078 1.8078 1.5360
1.2802 1.2802 1.0151 0.7301 0.7301 0.8460 0.8460 0.6385 0.6385 0.0466
0.6451 0.5603 0.5603 0.4792 0.3929 0.3704 0.1659 0.1670 0.1961 0.1827
0.1747 0.1751 0.3348 0.3181 0.3181 0.3143 0.2852 0.2852 0.2783 0.2710
0.2502 0.2502 0.2430 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17222585
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.42480263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02212827
PAW double counting = 61568.88104158 -59947.34608393
entropy T*S EENTRO = -0.00131488
eigenvalues EBANDS = -2575.79199458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05469095 eV
energy without entropy = -416.05337607 energy(sigma->0) = -416.05425265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) :-0.6681163E-04 (-0.1721915E-07)
number of electron 674.0000010 magnetization -0.0063817
augmentation part 200.1894619 magnetization -0.0033053
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.022489 electrons x Angstroem
Tr[quadrupol] -14444.339540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.463707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12695E-02 rms(broyden)= 0.12690E-02
rms(prec ) = 0.17672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
10.6932 3.6751 3.6751 2.2046 2.2046 2.1032 1.9373 1.1969 1.1969 1.1973
1.1973 1.1050 0.7654 0.7654 0.8762 0.7335 0.7335 0.6372 0.6372 0.0359
0.5304 0.5304 0.4758 0.3980 0.1659 0.1671 0.1762 0.1738 0.2034 0.3632
0.3366 0.3250 0.3135 0.2966 0.2497 0.2428 0.2457 0.2826 0.2768 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.11598452
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.45161900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02222958
PAW double counting = 61568.90009611 -59947.36498559
entropy T*S EENTRO = -0.00131545
eigenvalues EBANDS = -2575.70925730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05475776 eV
energy without entropy = -416.05344231 energy(sigma->0) = -416.05431927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.2989668E-04 (-0.1986979E-07)
number of electron 674.0000010 magnetization -0.0058304
augmentation part 200.1894134 magnetization -0.0038885
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.022480 electrons x Angstroem
Tr[quadrupol] -14444.334217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.396088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68693E-03 rms(broyden)= 0.68611E-03
rms(prec ) = 0.94330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
10.8700 3.6816 3.6816 2.2248 2.2248 2.0773 1.9361 1.2418 1.2418 1.4485
1.1661 1.0203 0.7781 0.7781 0.9452 0.7909 0.6777 0.6777 0.0373 0.6369
0.5227 0.5227 0.5159 0.3982 0.1658 0.1672 0.1761 0.1735 0.2053 0.3634
0.3366 0.3249 0.3126 0.2927 0.2927 0.2806 0.2760 0.2643 0.2505 0.2406
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04836549
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.47861239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02238431
PAW double counting = 61568.93542926 -59947.40029341
entropy T*S EENTRO = -0.00131773
eigenvalues EBANDS = -2575.61485254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05478765 eV
energy without entropy = -416.05346992 energy(sigma->0) = -416.05434841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2803
total energy-change (2. order) :-0.7139226E-04 (-0.2100659E-07)
number of electron 674.0000010 magnetization -0.0033783
augmentation part 200.1893938 magnetization -0.0015565
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.022536 electrons x Angstroem
Tr[quadrupol] -14444.329271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.332291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55719E-03 rms(broyden)= 0.55619E-03
rms(prec ) = 0.74815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
10.9168 3.8210 3.8210 2.2040 2.2040 1.9816 1.9816 1.7791 1.2143 1.2143
1.1125 1.0211 1.0211 0.7777 0.7777 0.8068 0.6880 0.6880 0.6658 0.0368
0.5807 0.5203 0.5203 0.4429 0.3980 0.1658 0.1672 0.1761 0.1722 0.1922
0.3625 0.3372 0.3239 0.3160 0.3003 0.2347 0.2454 0.2482 0.2523 0.2699
0.2745 0.2830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98456911
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.49630289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02240801
PAW double counting = 61568.94416776 -59947.40918417
entropy T*S EENTRO = -0.00131804
eigenvalues EBANDS = -2575.53330819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05485905 eV
energy without entropy = -416.05354100 energy(sigma->0) = -416.05441970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3019
total energy-change (2. order) :-0.3919902E-04 (-0.3839999E-07)
number of electron 674.0000010 magnetization -0.0020703
augmentation part 200.1893426 magnetization -0.0008665
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.022590 electrons x Angstroem
Tr[quadrupol] -14444.324565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.268099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36459E-03 rms(broyden)= 0.36306E-03
rms(prec ) = 0.48110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
11.0253 4.0308 4.0308 2.6186 1.9865 1.9865 2.1380 2.0102 1.2170 1.2170
1.1125 1.1125 1.0990 0.7660 0.7660 0.8072 0.7458 0.7458 0.0362 0.5423
0.5423 0.6248 0.6161 0.5828 0.3962 0.1842 0.1759 0.1718 0.1658 0.1671
0.1983 0.3635 0.3391 0.3157 0.3231 0.3208 0.2992 0.2447 0.2463 0.2500
0.2827 0.2747 0.2685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92037616
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.51739323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02251300
PAW double counting = 61568.96070165 -59947.42580275
entropy T*S EENTRO = -0.00131914
eigenvalues EBANDS = -2575.44808329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05489824 eV
energy without entropy = -416.05357910 energy(sigma->0) = -416.05445853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.4559020E-04 (-0.2598674E-07)
number of electron 674.0000010 magnetization -0.0016707
augmentation part 200.1893244 magnetization -0.0008772
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.022739 electrons x Angstroem
Tr[quadrupol] -14444.318948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.208633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16120E-03 rms(broyden)= 0.15770E-03
rms(prec ) = 0.17309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
11.2190 4.1535 4.1535 2.6397 2.1939 2.0390 2.0390 1.9039 1.2014 1.2014
1.1268 1.1268 1.1278 0.7890 0.7890 0.8427 0.7925 0.7337 0.7337 0.0366
0.6568 0.5661 0.5661 0.5770 0.3950 0.3950 0.1914 0.1658 0.1671 0.1802
0.1714 0.1759 0.3626 0.3396 0.3241 0.3163 0.3014 0.3014 0.2823 0.2746
0.2680 0.2498 0.2445 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86091034
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.51614387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02247253
PAW double counting = 61568.95208145 -59947.41720530
entropy T*S EENTRO = -0.00132018
eigenvalues EBANDS = -2575.38984817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05494384 eV
energy without entropy = -416.05362366 energy(sigma->0) = -416.05450378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2574
total energy-change (2. order) :-0.3591172E-04 (-0.1533643E-07)
number of electron 674.0000010 magnetization -0.0010276
augmentation part 200.1893278 magnetization -0.0004100
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.022923 electrons x Angstroem
Tr[quadrupol] -14444.314241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.150015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20842E-03 rms(broyden)= 0.20574E-03
rms(prec ) = 0.27048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1402
11.3875 4.1997 4.1997 2.9200 2.0751 2.0751 1.6696 1.6696 1.3770 0.8925
0.8925 1.0257 0.9654 0.9654 0.8076 0.7159 0.7159 0.6420 0.0359 0.5060
0.5060 0.4311 0.4311 0.3880 0.3619 0.3619 0.1659 0.1670 0.1715 0.1805
0.1976 0.3274 0.3078 0.2951 0.2866 0.2766 0.2693 0.2548 0.2436 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.80229243
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.51803772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02245407
PAW double counting = 61568.93379261 -59947.39886863
entropy T*S EENTRO = -0.00131960
eigenvalues EBANDS = -2575.32940227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05497975 eV
energy without entropy = -416.05366014 energy(sigma->0) = -416.05453988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2791
total energy-change (2. order) :-0.3227289E-04 (-0.1994901E-07)
number of electron 674.0000010 magnetization -0.0009421
augmentation part 200.1893307 magnetization -0.0005611
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.023136 electrons x Angstroem
Tr[quadrupol] -14444.308727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 1.091666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13381E-03 rms(broyden)= 0.12959E-03
rms(prec ) = 0.16706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
11.3998 4.6514 4.1242 3.1582 2.1742 2.1742 1.6503 1.6503 1.3628 1.0960
0.9328 0.9328 0.9087 0.8859 0.8859 0.7218 0.7218 0.6479 0.0408 0.5027
0.5027 0.5028 0.4235 0.3903 0.3642 0.3642 0.1659 0.1669 0.1715 0.1805
0.1968 0.3324 0.3272 0.2429 0.2444 0.2546 0.3008 0.2953 0.2848 0.2766
0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74394308
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.49885476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02235597
PAW double counting = 61568.92584334 -59947.39084440
entropy T*S EENTRO = -0.00132011
eigenvalues EBANDS = -2575.29024449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05501202 eV
energy without entropy = -416.05369191 energy(sigma->0) = -416.05457198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2699
total energy-change (2. order) :-0.2125338E-04 (-0.1934727E-07)
number of electron 674.0000010 magnetization -0.0009250
augmentation part 200.1893321 magnetization -0.0006261
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.023615 electrons x Angstroem
Tr[quadrupol] -14444.267877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction 0.339211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26593E-03 rms(broyden)= 0.26383E-03
rms(prec ) = 0.37925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
11.4006 4.8606 4.0840 3.2189 2.1865 2.1865 1.6596 1.6596 1.4884 0.9548
0.9548 1.0724 0.9873 0.9873 0.8369 0.7009 0.7009 0.6792 0.0419 0.5083
0.5083 0.5560 0.3945 0.3945 0.3897 0.1659 0.1669 0.1714 0.1799 0.1979
0.3634 0.3471 0.3320 0.2346 0.3034 0.3034 0.2444 0.2540 0.2692 0.2806
0.2806 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.99148752
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.48281062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02226691
PAW double counting = 61568.92276766 -59947.38770142
entropy T*S EENTRO = -0.00131992
eigenvalues EBANDS = -2574.55383277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05503327 eV
energy without entropy = -416.05371335 energy(sigma->0) = -416.05459330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2347
total energy-change (2. order) :-0.7548304E-05 (-0.7190988E-08)
number of electron 674.0000010 magnetization -0.0009250
augmentation part 200.1893321 magnetization -0.0006261
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.023665 electrons x Angstroem
Tr[quadrupol] -14444.249460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.013112 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63916444
Ewald energy TEWEN = 354451.48347605
-Hartree energ DENC = -404325.47546533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02222104
PAW double counting = 61568.92244573 -59947.38732950
entropy T*S EENTRO = -0.00132058
eigenvalues EBANDS = -2574.20886600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05504082 eV
energy without entropy = -416.05372024 energy(sigma->0) = -416.05460063
--------------------------------------------------------------------------------------------------------
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 -73.9125 2 -73.9001 3 -73.9125 4 -73.9066 5 -73.9121
6 -73.9052 7 -73.9085 8 -73.9093 9 -73.9158 10 -73.9055
11 -73.9119 12 -73.9079 13 -73.9105 14 -73.9116 15 -73.9093
16 -73.9075 17 -74.4306 18 -74.4331 19 -74.4231 20 -74.4261
21 -74.4192 22 -74.4302 23 -74.4192 24 -74.4357 25 -74.4286
26 -74.4265 27 -74.4246 28 -74.4284 29 -74.4330 30 -74.4357
31 -74.4253 32 -74.4393 33 -74.4529 34 -74.4265 35 -74.4548
36 -74.4349 37 -74.4209 38 -74.4183 39 -74.4230 40 -74.4332
41 -74.4245 42 -74.4236 43 -74.4268 44 -74.4224 45 -74.4131
46 -74.4260 47 -74.4595 48 -74.4187 49 -73.9405 50 -73.8975
51 -73.9446 52 -73.8926 53 -73.9682 54 -73.8973 55 -73.9178
56 -73.9269 57 -73.9102 58 -73.9088 59 -73.9258 60 -73.8892
61 -73.9356 62 -73.9268 63 -73.9123 64 -73.9281 65 -39.4688
66 -40.8080 67 -39.9704 68 -40.2529 69 -77.7916 70 -76.5587
71 -76.1133 72 -76.0749 73 -94.9358
E-fermi : -0.2591 XC(G=0): -5.1248 alpha+bet : -5.3838
Fermi energy: -0.2590895398
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6927 1.00000
2 -21.4550 1.00000
3 -21.0517 1.00000
4 -20.3755 1.00000
5 -11.1861 1.00000
6 -10.4495 1.00000
7 -9.8610 1.00000
8 -8.9382 1.00000
9 -8.5019 1.00000
10 -8.0296 1.00000
11 -8.0263 1.00000
12 -8.0245 1.00000
13 -8.0200 1.00000
14 -8.0173 1.00000
15 -8.0143 1.00000
16 -7.4144 1.00000
17 -7.3397 1.00000
18 -7.2333 1.00000
19 -7.0959 1.00000
20 -7.0924 1.00000
21 -7.0851 1.00000
22 -6.9725 1.00000
23 -6.9539 1.00000
24 -6.9480 1.00000
25 -6.9464 1.00000
26 -6.9421 1.00000
27 -6.9365 1.00000
28 -6.9277 1.00000
29 -6.9262 1.00000
30 -6.9128 1.00000
31 -6.8584 1.00000
32 -6.5478 1.00000
33 -6.4894 1.00000
34 -6.4873 1.00000
35 -6.4859 1.00000
36 -6.2200 1.00000
37 -6.1926 1.00000
38 -6.1890 1.00000
39 -6.1850 1.00000
40 -6.1842 1.00000
41 -6.1799 1.00000
42 -6.1778 1.00000
43 -6.1763 1.00000
44 -6.1758 1.00000
45 -6.1738 1.00000
46 -6.1712 1.00000
47 -6.1695 1.00000
48 -6.1677 1.00000
49 -6.1662 1.00000
50 -6.1643 1.00000
51 -6.0879 1.00000
52 -6.0831 1.00000
53 -6.0770 1.00000
54 -6.0394 1.00000
55 -6.0226 1.00000
56 -6.0189 1.00000
57 -6.0161 1.00000
58 -6.0151 1.00000
59 -6.0126 1.00000
60 -5.9205 1.00000
61 -5.8653 1.00000
62 -5.8236 1.00000
63 -5.8230 1.00000
64 -5.8191 1.00000
65 -5.8174 1.00000
66 -5.8106 1.00000
67 -5.7009 1.00000
68 -5.6989 1.00000
69 -5.6971 1.00000
70 -5.6943 1.00000
71 -5.6911 1.00000
72 -5.6897 1.00000
73 -5.4553 1.00000
74 -5.3523 1.00000
75 -5.3496 1.00000
76 -5.3475 1.00000
77 -5.3456 1.00000
78 -5.3423 1.00000
79 -5.3263 1.00000
80 -5.2591 1.00000
81 -5.2524 1.00000
82 -5.2278 1.00000
83 -5.2034 1.00000
84 -5.1902 1.00000
85 -5.1838 1.00000
86 -5.1830 1.00000
87 -5.1775 1.00000
88 -5.1640 1.00000
89 -5.1498 1.00000
90 -5.1458 1.00000
91 -5.1447 1.00000
92 -5.1428 1.00000
93 -5.1397 1.00000
94 -5.1270 1.00000
95 -4.7574 1.00000
96 -4.7508 1.00000
97 -4.7400 1.00000
98 -4.7328 1.00000
99 -4.7307 1.00000
100 -4.7253 1.00000
101 -4.6918 1.00000
102 -4.6845 1.00000
103 -4.6802 1.00000
104 -4.6800 1.00000
105 -4.6767 1.00000
106 -4.6753 1.00000
107 -4.6731 1.00000
108 -4.6702 1.00000
109 -4.6690 1.00000
110 -4.6664 1.00000
111 -4.6594 1.00000
112 -4.6512 1.00000
113 -4.5532 1.00000
114 -4.5424 1.00000
115 -4.5404 1.00000
116 -4.5386 1.00000
117 -4.5382 1.00000
118 -4.5340 1.00000
119 -4.3174 1.00000
120 -4.3054 1.00000
121 -4.2602 1.00000
122 -4.2530 1.00000
123 -4.2501 1.00000
124 -4.2412 1.00000
125 -4.2380 1.00000
126 -4.2348 1.00000
127 -4.2330 1.00000
128 -4.1657 1.00000
129 -4.1637 1.00000
130 -4.1594 1.00000
131 -4.1234 1.00000
132 -4.1036 1.00000
133 -4.1005 1.00000
134 -4.0952 1.00000
135 -4.0901 1.00000
136 -4.0869 1.00000
137 -4.0831 1.00000
138 -4.0659 1.00000
139 -3.9658 1.00000
140 -3.9494 1.00000
141 -3.9461 1.00000
142 -3.9405 1.00000
143 -3.9365 1.00000
144 -3.9290 1.00000
145 -3.9261 1.00000
146 -3.9246 1.00000
147 -3.9040 1.00000
148 -3.8170 1.00000
149 -3.8132 1.00000
150 -3.8014 1.00000
151 -3.7174 1.00000
152 -3.7140 1.00000
153 -3.7118 1.00000
154 -3.7058 1.00000
155 -3.7006 1.00000
156 -3.6910 1.00000
157 -3.6235 1.00000
158 -3.6200 1.00000
159 -3.6137 1.00000
160 -3.4651 1.00000
161 -3.4606 1.00000
162 -3.4584 1.00000
163 -3.4565 1.00000
164 -3.4504 1.00000
165 -3.4468 1.00000
166 -3.3841 1.00000
167 -3.3575 1.00000
168 -3.3559 1.00000
169 -3.3484 1.00000
170 -3.3435 1.00000
171 -3.3407 1.00000
172 -3.3286 1.00000
173 -3.3181 1.00000
174 -3.3040 1.00000
175 -3.2902 1.00000
176 -3.2888 1.00000
177 -3.2732 1.00000
178 -3.2668 1.00000
179 -3.2616 1.00000
180 -3.2596 1.00000
181 -3.2587 1.00000
182 -3.2571 1.00000
183 -3.2549 1.00000
184 -3.2518 1.00000
185 -3.2509 1.00000
186 -3.2467 1.00000
187 -3.2455 1.00000
188 -3.2420 1.00000
189 -3.2395 1.00000
190 -3.2378 1.00000
191 -3.2329 1.00000
192 -3.2286 1.00000
193 -3.2127 1.00000
194 -3.1684 1.00000
195 -3.1338 1.00000
196 -3.1207 1.00000
197 -3.1176 1.00000
198 -3.1123 1.00000
199 -3.1069 1.00000
200 -3.0776 1.00000
201 -3.0714 1.00000
202 -3.0633 1.00000
203 -3.0511 1.00000
204 -3.0475 1.00000
205 -3.0374 1.00000
206 -3.0015 1.00000
207 -2.9858 1.00000
208 -2.9673 1.00000
209 -2.9592 1.00000
210 -2.9560 1.00000
211 -2.9434 1.00000
212 -2.9347 1.00000
213 -2.9297 1.00000
214 -2.9188 1.00000
215 -2.8895 1.00000
216 -2.7875 1.00000
217 -2.6566 1.00000
218 -2.5627 1.00000
219 -2.5553 1.00000
220 -2.5547 1.00000
221 -2.5490 1.00000
222 -2.5432 1.00000
223 -2.5410 1.00000
224 -2.4938 1.00000
225 -2.4904 1.00000
226 -2.4882 1.00000
227 -2.4858 1.00000
228 -2.4826 1.00000
229 -2.4726 1.00000
230 -2.4335 1.00000
231 -2.4306 1.00000
232 -2.4244 1.00000
233 -2.3846 1.00000
234 -2.3619 1.00000
235 -2.3522 1.00000
236 -2.3025 1.00000
237 -2.2904 1.00000
238 -2.2832 1.00000
239 -2.2826 1.00000
240 -2.2755 1.00000
241 -2.2721 1.00000
242 -2.2681 1.00000
243 -2.2010 1.00000
244 -2.1909 1.00000
245 -2.1901 1.00000
246 -2.1831 1.00000
247 -2.1139 1.00000
248 -2.0561 1.00000
249 -1.9187 1.00000
250 -1.9045 1.00000
251 -1.8957 1.00000
252 -1.8897 1.00000
253 -1.8850 1.00000
254 -1.8799 1.00000
255 -1.8470 1.00000
256 -1.8307 1.00000
257 -1.8142 1.00000
258 -1.8117 1.00000
259 -1.8051 1.00000
260 -1.8046 1.00000
261 -1.8008 1.00000
262 -1.7949 1.00000
263 -1.7758 1.00000
264 -1.7745 1.00000
265 -1.7700 1.00000
266 -1.7687 1.00000
267 -1.7631 1.00000
268 -1.7500 1.00000
269 -1.6108 1.00000
270 -1.6023 1.00000
271 -1.5943 1.00000
272 -1.5881 1.00000
273 -1.5845 1.00000
274 -1.5806 1.00000
275 -1.5553 1.00000
276 -1.5308 1.00000
277 -1.5278 1.00000
278 -1.5262 1.00000
279 -1.5067 1.00000
280 -1.4843 1.00000
281 -1.4817 1.00000
282 -1.4764 1.00000
283 -1.4710 1.00000
284 -1.4661 1.00000
285 -1.4518 1.00000
286 -1.4427 1.00000
287 -1.4072 1.00000
288 -1.3278 1.00000
289 -1.3259 1.00000
290 -1.3178 1.00000
291 -1.3150 1.00000
292 -1.3129 1.00000
293 -1.3070 1.00000
294 -1.2923 1.00000
295 -1.2049 1.00000
296 -1.2024 1.00000
297 -1.1989 1.00000
298 -1.0277 1.00000
299 -1.0197 1.00000
300 -0.9877 1.00000
301 -0.7987 1.00000
302 -0.7965 1.00000
303 -0.7936 1.00000
304 -0.7925 1.00000
305 -0.7889 1.00000
306 -0.7872 1.00000
307 -0.7297 1.00000
308 -0.7266 1.00000
309 -0.6476 1.00000
310 -0.6070 1.00000
311 -0.5943 1.00000
312 -0.5928 1.00000
313 -0.5889 1.00000
314 -0.5678 1.00000
315 -0.5464 1.00000
316 -0.4815 1.00000
317 -0.4619 1.00000
318 -0.4402 1.00000
319 -0.3907 1.00063
320 -0.3897 1.00069
321 -0.3871 1.00088
322 -0.2841 0.87047
323 -0.2730 0.72532
324 -0.2302 0.09052
325 -0.2257 0.05162
326 -0.2214 0.02256
327 -0.2208 0.01920
328 -0.2191 0.00996
329 -0.2166 -0.00153
330 -0.2141 -0.01141
331 -0.2126 -0.01634
332 -0.2096 -0.02413
333 -0.2035 -0.03321
334 -0.2013 -0.03466
335 -0.1975 -0.03545
336 -0.1599 -0.00843
337 -0.1593 -0.00813
338 -0.1561 -0.00656
339 -0.0245 -0.00000
340 0.0026 -0.00000
341 0.0115 -0.00000
342 0.0192 -0.00000
343 0.0200 -0.00000
344 0.0216 -0.00000
345 0.0222 -0.00000
346 0.0372 -0.00000
347 0.0382 -0.00000
348 0.0421 -0.00000
349 0.0456 -0.00000
350 0.0472 -0.00000
351 0.0498 -0.00000
352 0.0627 -0.00000
353 0.1294 -0.00000
354 0.3253 -0.00000
355 0.3260 -0.00000
356 0.3271 -0.00000
357 0.3537 -0.00000
358 0.3540 -0.00000
359 0.3552 -0.00000
360 0.4237 -0.00000
361 0.6854 -0.00000
362 0.6950 -0.00000
363 0.7211 -0.00000
364 1.7838 0.00000
365 1.8064 0.00000
366 1.8076 0.00000
367 1.8090 0.00000
368 1.8110 0.00000
369 1.8122 0.00000
370 1.8424 0.00000
371 2.0471 0.00000
372 2.1091 0.00000
373 2.1134 0.00000
374 2.1264 0.00000
375 2.1315 0.00000
376 2.1467 0.00000
377 2.1631 0.00000
378 2.1946 0.00000
379 2.2732 0.00000
380 2.3335 0.00000
381 2.3445 0.00000
382 2.3471 0.00000
383 2.3502 0.00000
384 2.3940 0.00000
385 2.4109 0.00000
386 2.4731 0.00000
387 2.4844 0.00000
388 2.4940 0.00000
389 2.8176 0.00000
390 2.8285 0.00000
391 2.8402 0.00000
392 3.4073 0.00000
393 3.4463 0.00000
394 3.4597 0.00000
395 3.4739 0.00000
396 3.5010 0.00000
397 3.5391 0.00000
398 4.2414 0.00000
399 4.3108 0.00000
400 4.4151 0.00000
401 4.4427 0.00000
402 4.4665 0.00000
403 4.5413 0.00000
404 4.8056 0.00000
405 5.1423 0.00000
406 5.1915 0.00000
407 5.2328 0.00000
408 5.3020 0.00000
409 5.3160 0.00000
410 5.3446 0.00000
411 5.3583 0.00000
412 5.3837 0.00000
413 5.4890 0.00000
414 5.6438 0.00000
415 5.6689 0.00000
416 5.7757 0.00000
417 5.7848 0.00000
418 5.8373 0.00000
419 5.8935 0.00000
420 5.9028 0.00000
421 5.9526 0.00000
422 6.1225 0.00000
423 6.2454 0.00000
424 6.2892 0.00000
425 6.3455 0.00000
426 6.3639 0.00000
427 6.3924 0.00000
428 6.4162 0.00000
429 6.5141 0.00000
430 6.5771 0.00000
431 6.7338 0.00000
432 6.8019 0.00000
433 6.8455 0.00000
434 6.8850 0.00000
435 6.9014 0.00000
436 6.9430 0.00000
437 7.0771 0.00000
438 7.0978 0.00000
439 7.1053 0.00000
440 7.1398 0.00000
441 7.1829 0.00000
442 7.2630 0.00000
443 7.3187 0.00000
444 7.3375 0.00000
445 7.3904 0.00000
446 7.4197 0.00000
447 7.4542 0.00000
448 7.5355 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6926 1.00000
2 -21.4549 1.00000
3 -21.0516 1.00000
4 -20.3754 1.00000
5 -11.1860 1.00000
6 -10.4491 1.00000
7 -9.6178 1.00000
8 -8.9501 1.00000
9 -8.9266 1.00000
10 -8.3290 1.00000
11 -8.3270 1.00000
12 -8.2621 1.00000
13 -7.6279 1.00000
14 -7.4419 1.00000
15 -7.4377 1.00000
16 -7.3127 1.00000
17 -7.2720 1.00000
18 -7.1387 1.00000
19 -7.1074 1.00000
20 -7.1016 1.00000
21 -7.0943 1.00000
22 -7.0628 1.00000
23 -6.9381 1.00000
24 -6.9195 1.00000
25 -6.8895 1.00000
26 -6.8609 1.00000
27 -6.7641 1.00000
28 -6.7626 1.00000
29 -6.7270 1.00000
30 -6.6979 1.00000
31 -6.6951 1.00000
32 -6.5959 1.00000
33 -6.5908 1.00000
34 -6.5688 1.00000
35 -6.5382 1.00000
36 -6.4822 1.00000
37 -6.4800 1.00000
38 -6.4675 1.00000
39 -6.3742 1.00000
40 -6.3652 1.00000
41 -6.3623 1.00000
42 -6.3376 1.00000
43 -6.3332 1.00000
44 -6.2330 1.00000
45 -6.2244 1.00000
46 -6.2142 1.00000
47 -6.1771 1.00000
48 -6.1230 1.00000
49 -6.1162 1.00000
50 -6.0543 1.00000
51 -6.0518 1.00000
52 -6.0377 1.00000
53 -6.0220 1.00000
54 -6.0145 1.00000
55 -5.9985 1.00000
56 -5.9915 1.00000
57 -5.9751 1.00000
58 -5.9638 1.00000
59 -5.9600 1.00000
60 -5.9555 1.00000
61 -5.9508 1.00000
62 -5.9470 1.00000
63 -5.9426 1.00000
64 -5.9120 1.00000
65 -5.8627 1.00000
66 -5.8541 1.00000
67 -5.7918 1.00000
68 -5.7864 1.00000
69 -5.7358 1.00000
70 -5.7028 1.00000
71 -5.6913 1.00000
72 -5.6188 1.00000
73 -5.6150 1.00000
74 -5.6019 1.00000
75 -5.5988 1.00000
76 -5.5338 1.00000
77 -5.5323 1.00000
78 -5.4542 1.00000
79 -5.4120 1.00000
80 -5.3852 1.00000
81 -5.2990 1.00000
82 -5.2844 1.00000
83 -5.2353 1.00000
84 -5.2328 1.00000
85 -5.1893 1.00000
86 -5.1752 1.00000
87 -5.1570 1.00000
88 -5.0837 1.00000
89 -5.0756 1.00000
90 -5.0615 1.00000
91 -5.0569 1.00000
92 -5.0163 1.00000
93 -5.0135 1.00000
94 -4.9937 1.00000
95 -4.9796 1.00000
96 -4.9493 1.00000
97 -4.8928 1.00000
98 -4.8898 1.00000
99 -4.8347 1.00000
100 -4.8273 1.00000
101 -4.7873 1.00000
102 -4.7834 1.00000
103 -4.7647 1.00000
104 -4.7526 1.00000
105 -4.7467 1.00000
106 -4.7138 1.00000
107 -4.7100 1.00000
108 -4.6358 1.00000
109 -4.6309 1.00000
110 -4.6070 1.00000
111 -4.5905 1.00000
112 -4.5660 1.00000
113 -4.5629 1.00000
114 -4.5157 1.00000
115 -4.5113 1.00000
116 -4.4812 1.00000
117 -4.3931 1.00000
118 -4.3763 1.00000
119 -4.3717 1.00000
120 -4.3355 1.00000
121 -4.3295 1.00000
122 -4.2734 1.00000
123 -4.2646 1.00000
124 -4.2120 1.00000
125 -4.1836 1.00000
126 -4.1735 1.00000
127 -4.1674 1.00000
128 -4.1567 1.00000
129 -4.1454 1.00000
130 -4.1076 1.00000
131 -4.0759 1.00000
132 -4.0677 1.00000
133 -4.0609 1.00000
134 -4.0531 1.00000
135 -4.0339 1.00000
136 -4.0125 1.00000
137 -3.9978 1.00000
138 -3.9862 1.00000
139 -3.9749 1.00000
140 -3.9546 1.00000
141 -3.9447 1.00000
142 -3.9350 1.00000
143 -3.9086 1.00000
144 -3.8906 1.00000
145 -3.8505 1.00000
146 -3.8054 1.00000
147 -3.7780 1.00000
148 -3.7676 1.00000
149 -3.7546 1.00000
150 -3.7519 1.00000
151 -3.7440 1.00000
152 -3.7313 1.00000
153 -3.7209 1.00000
154 -3.6813 1.00000
155 -3.6743 1.00000
156 -3.6582 1.00000
157 -3.6356 1.00000
158 -3.6296 1.00000
159 -3.6031 1.00000
160 -3.5953 1.00000
161 -3.5610 1.00000
162 -3.5527 1.00000
163 -3.5488 1.00000
164 -3.5407 1.00000
165 -3.5338 1.00000
166 -3.5227 1.00000
167 -3.5008 1.00000
168 -3.4894 1.00000
169 -3.4857 1.00000
170 -3.4389 1.00000
171 -3.4271 1.00000
172 -3.4227 1.00000
173 -3.4091 1.00000
174 -3.3960 1.00000
175 -3.3901 1.00000
176 -3.3809 1.00000
177 -3.3637 1.00000
178 -3.3556 1.00000
179 -3.3493 1.00000
180 -3.3343 1.00000
181 -3.3087 1.00000
182 -3.2773 1.00000
183 -3.2660 1.00000
184 -3.2530 1.00000
185 -3.2456 1.00000
186 -3.2311 1.00000
187 -3.2264 1.00000
188 -3.2127 1.00000
189 -3.2017 1.00000
190 -3.1933 1.00000
191 -3.1875 1.00000
192 -3.1850 1.00000
193 -3.1685 1.00000
194 -3.1626 1.00000
195 -3.1560 1.00000
196 -3.1521 1.00000
197 -3.1019 1.00000
198 -3.0856 1.00000
199 -3.0535 1.00000
200 -3.0064 1.00000
201 -2.9843 1.00000
202 -2.9394 1.00000
203 -2.9047 1.00000
204 -2.8962 1.00000
205 -2.8899 1.00000
206 -2.8820 1.00000
207 -2.8631 1.00000
208 -2.8291 1.00000
209 -2.7908 1.00000
210 -2.7728 1.00000
211 -2.7702 1.00000
212 -2.7632 1.00000
213 -2.7495 1.00000
214 -2.7338 1.00000
215 -2.6126 1.00000
216 -2.6043 1.00000
217 -2.5981 1.00000
218 -2.5953 1.00000
219 -2.5762 1.00000
220 -2.5438 1.00000
221 -2.4508 1.00000
222 -2.4403 1.00000
223 -2.4339 1.00000
224 -2.4298 1.00000
225 -2.4258 1.00000
226 -2.4219 1.00000
227 -2.4182 1.00000
228 -2.4138 1.00000
229 -2.3965 1.00000
230 -2.3938 1.00000
231 -2.3770 1.00000
232 -2.3594 1.00000
233 -2.3462 1.00000
234 -2.3328 1.00000
235 -2.3201 1.00000
236 -2.3106 1.00000
237 -2.2639 1.00000
238 -2.2268 1.00000
239 -2.2238 1.00000
240 -2.2073 1.00000
241 -2.2051 1.00000
242 -2.1687 1.00000
243 -2.1580 1.00000
244 -2.1164 1.00000
245 -2.0760 1.00000
246 -2.0446 1.00000
247 -2.0208 1.00000
248 -1.9931 1.00000
249 -1.9775 1.00000
250 -1.9699 1.00000
251 -1.9498 1.00000
252 -1.9366 1.00000
253 -1.8633 1.00000
254 -1.8439 1.00000
255 -1.8373 1.00000
256 -1.8033 1.00000
257 -1.7663 1.00000
258 -1.7604 1.00000
259 -1.6686 1.00000
260 -1.6561 1.00000
261 -1.6508 1.00000
262 -1.6334 1.00000
263 -1.6205 1.00000
264 -1.6128 1.00000
265 -1.6043 1.00000
266 -1.5666 1.00000
267 -1.5529 1.00000
268 -1.4876 1.00000
269 -1.4649 1.00000
270 -1.4503 1.00000
271 -1.4447 1.00000
272 -1.4381 1.00000
273 -1.4294 1.00000
274 -1.3971 1.00000
275 -1.3756 1.00000
276 -1.3707 1.00000
277 -1.3641 1.00000
278 -1.3581 1.00000
279 -1.3527 1.00000
280 -1.3416 1.00000
281 -1.3239 1.00000
282 -1.3160 1.00000
283 -1.2954 1.00000
284 -1.2711 1.00000
285 -1.2637 1.00000
286 -1.2331 1.00000
287 -1.2299 1.00000
288 -1.2028 1.00000
289 -1.1898 1.00000
290 -1.1609 1.00000
291 -1.1508 1.00000
292 -1.1084 1.00000
293 -1.0941 1.00000
294 -1.0934 1.00000
295 -1.0886 1.00000
296 -1.0804 1.00000
297 -1.0424 1.00000
298 -0.9326 1.00000
299 -0.9281 1.00000
300 -0.8857 1.00000
301 -0.8786 1.00000
302 -0.8658 1.00000
303 -0.8636 1.00000
304 -0.8293 1.00000
305 -0.8174 1.00000
306 -0.7993 1.00000
307 -0.7616 1.00000
308 -0.7522 1.00000
309 -0.7338 1.00000
310 -0.7061 1.00000
311 -0.6888 1.00000
312 -0.6829 1.00000
313 -0.6729 1.00000
314 -0.6357 1.00000
315 -0.6242 1.00000
316 -0.6200 1.00000
317 -0.5825 1.00000
318 -0.5707 1.00000
319 -0.5638 1.00000
320 -0.5483 1.00000
321 -0.5083 1.00000
322 -0.4987 1.00000
323 -0.4694 1.00000
324 -0.4656 1.00000
325 -0.4484 1.00000
326 -0.4425 1.00000
327 -0.4377 1.00000
328 -0.4271 1.00001
329 -0.4225 1.00002
330 -0.3934 1.00048
331 -0.3862 1.00096
332 -0.3787 1.00186
333 -0.3752 1.00247
334 -0.3740 1.00271
335 -0.3620 1.00657
336 -0.3466 1.01645
337 -0.2699 0.67886
338 -0.2508 0.36191
339 -0.2470 0.30208
340 -0.2429 0.24087
341 -0.1929 -0.03416
342 -0.1865 -0.02974
343 -0.1817 -0.02544
344 -0.1781 -0.02212
345 -0.1727 -0.01733
346 -0.1719 -0.01665
347 -0.1442 -0.00272
348 -0.1421 -0.00229
349 -0.0241 -0.00000
350 0.0174 -0.00000
351 0.0194 -0.00000
352 0.0452 -0.00000
353 0.0487 -0.00000
354 0.0748 -0.00000
355 0.0794 -0.00000
356 0.0903 -0.00000
357 0.2915 -0.00000
358 0.3962 -0.00000
359 0.4156 -0.00000
360 0.4197 -0.00000
361 0.5163 -0.00000
362 0.5582 -0.00000
363 0.5959 -0.00000
364 0.6095 -0.00000
365 0.6656 -0.00000
366 1.2318 0.00000
367 1.3535 0.00000
368 1.3611 0.00000
369 1.4452 0.00000
370 1.5182 0.00000
371 1.6221 0.00000
372 1.6468 0.00000
373 1.7228 0.00000
374 1.7273 0.00000
375 1.8291 0.00000
376 1.8702 0.00000
377 1.9496 0.00000
378 2.0654 0.00000
379 2.0741 0.00000
380 2.2436 0.00000
381 2.2544 0.00000
382 2.6892 0.00000
383 2.7232 0.00000
384 2.7456 0.00000
385 2.7894 0.00000
386 2.9517 0.00000
387 3.0297 0.00000
388 3.2709 0.00000
389 3.2747 0.00000
390 3.3104 0.00000
391 3.3296 0.00000
392 3.7062 0.00000
393 3.7770 0.00000
394 3.9001 0.00000
395 3.9332 0.00000
396 3.9930 0.00000
397 4.0536 0.00000
398 4.0753 0.00000
399 4.1941 0.00000
400 4.2211 0.00000
401 4.7317 0.00000
402 4.9977 0.00000
403 5.0047 0.00000
404 5.0454 0.00000
405 5.1684 0.00000
406 5.2172 0.00000
407 5.2973 0.00000
408 5.3752 0.00000
409 5.3944 0.00000
410 5.4062 0.00000
411 5.4528 0.00000
412 5.5310 0.00000
413 5.6286 0.00000
414 5.6833 0.00000
415 5.7212 0.00000
416 5.7750 0.00000
417 5.8524 0.00000
418 5.8884 0.00000
419 5.9237 0.00000
420 5.9358 0.00000
421 5.9389 0.00000
422 5.9543 0.00000
423 5.9792 0.00000
424 6.0038 0.00000
425 6.0245 0.00000
426 6.0619 0.00000
427 6.1561 0.00000
428 6.3078 0.00000
429 6.3533 0.00000
430 6.4670 0.00000
431 6.5050 0.00000
432 6.5752 0.00000
433 6.6325 0.00000
434 6.6547 0.00000
435 6.6911 0.00000
436 6.7196 0.00000
437 6.7412 0.00000
438 6.7960 0.00000
439 6.8220 0.00000
440 6.8527 0.00000
441 6.8947 0.00000
442 6.9233 0.00000
443 6.9690 0.00000
444 7.0185 0.00000
445 7.1134 0.00000
446 7.1925 0.00000
447 7.2486 0.00000
448 7.2910 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6926 1.00000
2 -21.4548 1.00000
3 -21.0517 1.00000
4 -20.3755 1.00000
5 -11.1860 1.00000
6 -10.4492 1.00000
7 -9.6178 1.00000
8 -8.9420 1.00000
9 -8.9348 1.00000
10 -8.3282 1.00000
11 -8.3272 1.00000
12 -8.2624 1.00000
13 -7.6291 1.00000
14 -7.4423 1.00000
15 -7.4374 1.00000
16 -7.3109 1.00000
17 -7.2697 1.00000
18 -7.1317 1.00000
19 -7.1073 1.00000
20 -7.1047 1.00000
21 -7.0979 1.00000
22 -7.0723 1.00000
23 -6.9275 1.00000
24 -6.9191 1.00000
25 -6.8930 1.00000
26 -6.8616 1.00000
27 -6.7632 1.00000
28 -6.7622 1.00000
29 -6.7245 1.00000
30 -6.6977 1.00000
31 -6.6965 1.00000
32 -6.5978 1.00000
33 -6.5911 1.00000
34 -6.5702 1.00000
35 -6.5368 1.00000
36 -6.4818 1.00000
37 -6.4805 1.00000
38 -6.4661 1.00000
39 -6.3770 1.00000
40 -6.3627 1.00000
41 -6.3616 1.00000
42 -6.3370 1.00000
43 -6.3341 1.00000
44 -6.2308 1.00000
45 -6.2245 1.00000
46 -6.2116 1.00000
47 -6.1755 1.00000
48 -6.1320 1.00000
49 -6.1145 1.00000
50 -6.0643 1.00000
51 -6.0519 1.00000
52 -6.0351 1.00000
53 -6.0229 1.00000
54 -6.0106 1.00000
55 -5.9980 1.00000
56 -5.9931 1.00000
57 -5.9793 1.00000
58 -5.9634 1.00000
59 -5.9610 1.00000
60 -5.9573 1.00000
61 -5.9464 1.00000
62 -5.9438 1.00000
63 -5.9417 1.00000
64 -5.8971 1.00000
65 -5.8661 1.00000
66 -5.8615 1.00000
67 -5.7930 1.00000
68 -5.7888 1.00000
69 -5.7303 1.00000
70 -5.7098 1.00000
71 -5.6899 1.00000
72 -5.6268 1.00000
73 -5.6118 1.00000
74 -5.6025 1.00000
75 -5.6008 1.00000
76 -5.5352 1.00000
77 -5.5324 1.00000
78 -5.4613 1.00000
79 -5.4114 1.00000
80 -5.3794 1.00000
81 -5.2956 1.00000
82 -5.2820 1.00000
83 -5.2370 1.00000
84 -5.2315 1.00000
85 -5.1883 1.00000
86 -5.1820 1.00000
87 -5.1514 1.00000
88 -5.0836 1.00000
89 -5.0766 1.00000
90 -5.0595 1.00000
91 -5.0545 1.00000
92 -5.0161 1.00000
93 -5.0129 1.00000
94 -4.9910 1.00000
95 -4.9843 1.00000
96 -4.9456 1.00000
97 -4.8940 1.00000
98 -4.8893 1.00000
99 -4.8352 1.00000
100 -4.8292 1.00000
101 -4.7855 1.00000
102 -4.7835 1.00000
103 -4.7609 1.00000
104 -4.7514 1.00000
105 -4.7504 1.00000
106 -4.7109 1.00000
107 -4.7088 1.00000
108 -4.6347 1.00000
109 -4.6305 1.00000
110 -4.6019 1.00000
111 -4.5957 1.00000
112 -4.5704 1.00000
113 -4.5628 1.00000
114 -4.5152 1.00000
115 -4.5118 1.00000
116 -4.4820 1.00000
117 -4.3842 1.00000
118 -4.3764 1.00000
119 -4.3741 1.00000
120 -4.3362 1.00000
121 -4.3310 1.00000
122 -4.2766 1.00000
123 -4.2670 1.00000
124 -4.2199 1.00000
125 -4.1833 1.00000
126 -4.1765 1.00000
127 -4.1706 1.00000
128 -4.1439 1.00000
129 -4.1388 1.00000
130 -4.1057 1.00000
131 -4.0813 1.00000
132 -4.0638 1.00000
133 -4.0616 1.00000
134 -4.0521 1.00000
135 -4.0453 1.00000
136 -4.0208 1.00000
137 -3.9955 1.00000
138 -3.9858 1.00000
139 -3.9730 1.00000
140 -3.9481 1.00000
141 -3.9417 1.00000
142 -3.9305 1.00000
143 -3.9003 1.00000
144 -3.8809 1.00000
145 -3.8523 1.00000
146 -3.8072 1.00000
147 -3.7749 1.00000
148 -3.7667 1.00000
149 -3.7623 1.00000
150 -3.7522 1.00000
151 -3.7450 1.00000
152 -3.7365 1.00000
153 -3.7165 1.00000
154 -3.6754 1.00000
155 -3.6719 1.00000
156 -3.6570 1.00000
157 -3.6332 1.00000
158 -3.6263 1.00000
159 -3.6072 1.00000
160 -3.5951 1.00000
161 -3.5620 1.00000
162 -3.5516 1.00000
163 -3.5474 1.00000
164 -3.5429 1.00000
165 -3.5297 1.00000
166 -3.5192 1.00000
167 -3.5037 1.00000
168 -3.4914 1.00000
169 -3.4859 1.00000
170 -3.4333 1.00000
171 -3.4307 1.00000
172 -3.4224 1.00000
173 -3.4044 1.00000
174 -3.3981 1.00000
175 -3.3877 1.00000
176 -3.3777 1.00000
177 -3.3650 1.00000
178 -3.3521 1.00000
179 -3.3482 1.00000
180 -3.3346 1.00000
181 -3.2999 1.00000
182 -3.2803 1.00000
183 -3.2656 1.00000
184 -3.2592 1.00000
185 -3.2467 1.00000
186 -3.2315 1.00000
187 -3.2181 1.00000
188 -3.2104 1.00000
189 -3.2033 1.00000
190 -3.1935 1.00000
191 -3.1894 1.00000
192 -3.1861 1.00000
193 -3.1764 1.00000
194 -3.1604 1.00000
195 -3.1533 1.00000
196 -3.1436 1.00000
197 -3.1069 1.00000
198 -3.0956 1.00000
199 -3.0853 1.00000
200 -2.9932 1.00000
201 -2.9836 1.00000
202 -2.9659 1.00000
203 -2.9065 1.00000
204 -2.8980 1.00000
205 -2.8886 1.00000
206 -2.8781 1.00000
207 -2.8655 1.00000
208 -2.8350 1.00000
209 -2.7976 1.00000
210 -2.7747 1.00000
211 -2.7694 1.00000
212 -2.7613 1.00000
213 -2.7557 1.00000
214 -2.7052 1.00000
215 -2.6173 1.00000
216 -2.6035 1.00000
217 -2.5978 1.00000
218 -2.5924 1.00000
219 -2.5880 1.00000
220 -2.5462 1.00000
221 -2.4518 1.00000
222 -2.4389 1.00000
223 -2.4357 1.00000
224 -2.4304 1.00000
225 -2.4275 1.00000
226 -2.4225 1.00000
227 -2.4176 1.00000
228 -2.4156 1.00000
229 -2.4046 1.00000
230 -2.3937 1.00000
231 -2.3730 1.00000
232 -2.3599 1.00000
233 -2.3513 1.00000
234 -2.3261 1.00000
235 -2.3174 1.00000
236 -2.3003 1.00000
237 -2.2732 1.00000
238 -2.2253 1.00000
239 -2.2201 1.00000
240 -2.2134 1.00000
241 -2.2087 1.00000
242 -2.1677 1.00000
243 -2.1532 1.00000
244 -2.1003 1.00000
245 -2.0604 1.00000
246 -2.0413 1.00000
247 -2.0157 1.00000
248 -2.0017 1.00000
249 -1.9832 1.00000
250 -1.9650 1.00000
251 -1.9497 1.00000
252 -1.9403 1.00000
253 -1.8636 1.00000
254 -1.8514 1.00000
255 -1.8343 1.00000
256 -1.8241 1.00000
257 -1.7645 1.00000
258 -1.7592 1.00000
259 -1.6726 1.00000
260 -1.6581 1.00000
261 -1.6517 1.00000
262 -1.6321 1.00000
263 -1.6205 1.00000
264 -1.6122 1.00000
265 -1.5993 1.00000
266 -1.5669 1.00000
267 -1.5473 1.00000
268 -1.4785 1.00000
269 -1.4695 1.00000
270 -1.4495 1.00000
271 -1.4421 1.00000
272 -1.4334 1.00000
273 -1.4267 1.00000
274 -1.3943 1.00000
275 -1.3896 1.00000
276 -1.3688 1.00000
277 -1.3619 1.00000
278 -1.3598 1.00000
279 -1.3537 1.00000
280 -1.3433 1.00000
281 -1.3220 1.00000
282 -1.3179 1.00000
283 -1.2941 1.00000
284 -1.2872 1.00000
285 -1.2588 1.00000
286 -1.2384 1.00000
287 -1.2295 1.00000
288 -1.2009 1.00000
289 -1.1947 1.00000
290 -1.1596 1.00000
291 -1.1510 1.00000
292 -1.1103 1.00000
293 -1.0937 1.00000
294 -1.0932 1.00000
295 -1.0839 1.00000
296 -1.0772 1.00000
297 -1.0551 1.00000
298 -0.9336 1.00000
299 -0.9258 1.00000
300 -0.8899 1.00000
301 -0.8786 1.00000
302 -0.8691 1.00000
303 -0.8565 1.00000
304 -0.8208 1.00000
305 -0.8173 1.00000
306 -0.7979 1.00000
307 -0.7606 1.00000
308 -0.7520 1.00000
309 -0.7367 1.00000
310 -0.6956 1.00000
311 -0.6903 1.00000
312 -0.6812 1.00000
313 -0.6697 1.00000
314 -0.6358 1.00000
315 -0.6231 1.00000
316 -0.6182 1.00000
317 -0.5840 1.00000
318 -0.5672 1.00000
319 -0.5656 1.00000
320 -0.5481 1.00000
321 -0.5081 1.00000
322 -0.4987 1.00000
323 -0.4735 1.00000
324 -0.4689 1.00000
325 -0.4450 1.00000
326 -0.4424 1.00000
327 -0.4369 1.00000
328 -0.4274 1.00001
329 -0.4189 1.00003
330 -0.3949 1.00042
331 -0.3873 1.00087
332 -0.3809 1.00153
333 -0.3767 1.00218
334 -0.3653 1.00525
335 -0.3599 1.00760
336 -0.3449 1.01783
337 -0.2703 0.68516
338 -0.2514 0.37178
339 -0.2474 0.30782
340 -0.2425 0.23492
341 -0.1940 -0.03464
342 -0.1869 -0.03006
343 -0.1828 -0.02647
344 -0.1778 -0.02186
345 -0.1764 -0.02057
346 -0.1705 -0.01555
347 -0.1442 -0.00271
348 -0.1416 -0.00221
349 -0.0134 -0.00000
350 0.0056 -0.00000
351 0.0182 -0.00000
352 0.0482 -0.00000
353 0.0497 -0.00000
354 0.0765 -0.00000
355 0.0814 -0.00000
356 0.0906 -0.00000
357 0.2866 -0.00000
358 0.3976 -0.00000
359 0.4168 -0.00000
360 0.4189 -0.00000
361 0.5279 -0.00000
362 0.5490 -0.00000
363 0.5998 -0.00000
364 0.6130 -0.00000
365 0.6693 -0.00000
366 1.2332 0.00000
367 1.3547 0.00000
368 1.3583 0.00000
369 1.4519 0.00000
370 1.5214 0.00000
371 1.6224 0.00000
372 1.6529 0.00000
373 1.7245 0.00000
374 1.7255 0.00000
375 1.8045 0.00000
376 1.8680 0.00000
377 1.9728 0.00000
378 2.0524 0.00000
379 2.0731 0.00000
380 2.2366 0.00000
381 2.2503 0.00000
382 2.6956 0.00000
383 2.7237 0.00000
384 2.7453 0.00000
385 2.7879 0.00000
386 2.9429 0.00000
387 3.0248 0.00000
388 3.2721 0.00000
389 3.2729 0.00000
390 3.2981 0.00000
391 3.3345 0.00000
392 3.7304 0.00000
393 3.7433 0.00000
394 3.9119 0.00000
395 3.9318 0.00000
396 3.9972 0.00000
397 4.0489 0.00000
398 4.0689 0.00000
399 4.2064 0.00000
400 4.2173 0.00000
401 4.7695 0.00000
402 4.9901 0.00000
403 5.0074 0.00000
404 5.0434 0.00000
405 5.1457 0.00000
406 5.2131 0.00000
407 5.2997 0.00000
408 5.3598 0.00000
409 5.3823 0.00000
410 5.4219 0.00000
411 5.4590 0.00000
412 5.4904 0.00000
413 5.6457 0.00000
414 5.6784 0.00000
415 5.7214 0.00000
416 5.7472 0.00000
417 5.8741 0.00000
418 5.9003 0.00000
419 5.9133 0.00000
420 5.9373 0.00000
421 5.9408 0.00000
422 5.9475 0.00000
423 5.9728 0.00000
424 6.0098 0.00000
425 6.0424 0.00000
426 6.0716 0.00000
427 6.2117 0.00000
428 6.2773 0.00000
429 6.4033 0.00000
430 6.4597 0.00000
431 6.5101 0.00000
432 6.5518 0.00000
433 6.5957 0.00000
434 6.6568 0.00000
435 6.6950 0.00000
436 6.7293 0.00000
437 6.7418 0.00000
438 6.7709 0.00000
439 6.8115 0.00000
440 6.8423 0.00000
441 6.8895 0.00000
442 6.9331 0.00000
443 6.9685 0.00000
444 7.0025 0.00000
445 7.0905 0.00000
446 7.1202 0.00000
447 7.1544 0.00000
448 7.2723 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6926 1.00000
2 -21.4548 1.00000
3 -21.0516 1.00000
4 -20.3755 1.00000
5 -11.1860 1.00000
6 -10.4492 1.00000
7 -9.6179 1.00000
8 -8.9544 1.00000
9 -8.9223 1.00000
10 -8.3280 1.00000
11 -8.3272 1.00000
12 -8.2622 1.00000
13 -7.6291 1.00000
14 -7.4397 1.00000
15 -7.4364 1.00000
16 -7.3214 1.00000
17 -7.2614 1.00000
18 -7.1356 1.00000
19 -7.1091 1.00000
20 -7.1034 1.00000
21 -7.1024 1.00000
22 -7.0669 1.00000
23 -6.9333 1.00000
24 -6.9195 1.00000
25 -6.8864 1.00000
26 -6.8643 1.00000
27 -6.7635 1.00000
28 -6.7617 1.00000
29 -6.7231 1.00000
30 -6.6960 1.00000
31 -6.6952 1.00000
32 -6.5993 1.00000
33 -6.5944 1.00000
34 -6.5678 1.00000
35 -6.5367 1.00000
36 -6.4826 1.00000
37 -6.4799 1.00000
38 -6.4641 1.00000
39 -6.3739 1.00000
40 -6.3657 1.00000
41 -6.3623 1.00000
42 -6.3385 1.00000
43 -6.3352 1.00000
44 -6.2309 1.00000
45 -6.2271 1.00000
46 -6.2074 1.00000
47 -6.1667 1.00000
48 -6.1340 1.00000
49 -6.1153 1.00000
50 -6.0521 1.00000
51 -6.0484 1.00000
52 -6.0434 1.00000
53 -6.0244 1.00000
54 -6.0153 1.00000
55 -6.0018 1.00000
56 -5.9803 1.00000
57 -5.9723 1.00000
58 -5.9659 1.00000
59 -5.9615 1.00000
60 -5.9587 1.00000
61 -5.9492 1.00000
62 -5.9449 1.00000
63 -5.9421 1.00000
64 -5.9175 1.00000
65 -5.8684 1.00000
66 -5.8493 1.00000
67 -5.7949 1.00000
68 -5.7874 1.00000
69 -5.7299 1.00000
70 -5.7129 1.00000
71 -5.6909 1.00000
72 -5.6228 1.00000
73 -5.6119 1.00000
74 -5.6033 1.00000
75 -5.5978 1.00000
76 -5.5366 1.00000
77 -5.5355 1.00000
78 -5.4598 1.00000
79 -5.4096 1.00000
80 -5.3812 1.00000
81 -5.2971 1.00000
82 -5.2822 1.00000
83 -5.2347 1.00000
84 -5.2233 1.00000
85 -5.1837 1.00000
86 -5.1809 1.00000
87 -5.1599 1.00000
88 -5.0830 1.00000
89 -5.0756 1.00000
90 -5.0628 1.00000
91 -5.0503 1.00000
92 -5.0187 1.00000
93 -5.0132 1.00000
94 -4.9877 1.00000
95 -4.9827 1.00000
96 -4.9572 1.00000
97 -4.8941 1.00000
98 -4.8869 1.00000
99 -4.8345 1.00000
100 -4.8232 1.00000
101 -4.7869 1.00000
102 -4.7821 1.00000
103 -4.7615 1.00000
104 -4.7511 1.00000
105 -4.7469 1.00000
106 -4.7177 1.00000
107 -4.7122 1.00000
108 -4.6333 1.00000
109 -4.6307 1.00000
110 -4.6044 1.00000
111 -4.5993 1.00000
112 -4.5709 1.00000
113 -4.5569 1.00000
114 -4.5155 1.00000
115 -4.5117 1.00000
116 -4.4807 1.00000
117 -4.3879 1.00000
118 -4.3794 1.00000
119 -4.3763 1.00000
120 -4.3396 1.00000
121 -4.3279 1.00000
122 -4.2896 1.00000
123 -4.2582 1.00000
124 -4.2104 1.00000
125 -4.1801 1.00000
126 -4.1742 1.00000
127 -4.1624 1.00000
128 -4.1451 1.00000
129 -4.1338 1.00000
130 -4.1033 1.00000
131 -4.0738 1.00000
132 -4.0669 1.00000
133 -4.0621 1.00000
134 -4.0537 1.00000
135 -4.0469 1.00000
136 -4.0017 1.00000
137 -3.9931 1.00000
138 -3.9867 1.00000
139 -3.9822 1.00000
140 -3.9542 1.00000
141 -3.9473 1.00000
142 -3.9374 1.00000
143 -3.9081 1.00000
144 -3.8894 1.00000
145 -3.8588 1.00000
146 -3.7914 1.00000
147 -3.7673 1.00000
148 -3.7639 1.00000
149 -3.7580 1.00000
150 -3.7488 1.00000
151 -3.7451 1.00000
152 -3.7285 1.00000
153 -3.7112 1.00000
154 -3.6742 1.00000
155 -3.6734 1.00000
156 -3.6554 1.00000
157 -3.6383 1.00000
158 -3.6357 1.00000
159 -3.6078 1.00000
160 -3.5987 1.00000
161 -3.5676 1.00000
162 -3.5613 1.00000
163 -3.5510 1.00000
164 -3.5456 1.00000
165 -3.5364 1.00000
166 -3.5195 1.00000
167 -3.5120 1.00000
168 -3.5034 1.00000
169 -3.4905 1.00000
170 -3.4384 1.00000
171 -3.4307 1.00000
172 -3.4251 1.00000
173 -3.4100 1.00000
174 -3.4000 1.00000
175 -3.3918 1.00000
176 -3.3803 1.00000
177 -3.3713 1.00000
178 -3.3576 1.00000
179 -3.3500 1.00000
180 -3.3397 1.00000
181 -3.3024 1.00000
182 -3.2774 1.00000
183 -3.2651 1.00000
184 -3.2602 1.00000
185 -3.2385 1.00000
186 -3.2305 1.00000
187 -3.2187 1.00000
188 -3.2103 1.00000
189 -3.1968 1.00000
190 -3.1920 1.00000
191 -3.1770 1.00000
192 -3.1749 1.00000
193 -3.1692 1.00000
194 -3.1607 1.00000
195 -3.1549 1.00000
196 -3.1398 1.00000
197 -3.1111 1.00000
198 -3.0848 1.00000
199 -3.0633 1.00000
200 -2.9928 1.00000
201 -2.9813 1.00000
202 -2.9705 1.00000
203 -2.9035 1.00000
204 -2.8988 1.00000
205 -2.8873 1.00000
206 -2.8790 1.00000
207 -2.8716 1.00000
208 -2.8334 1.00000
209 -2.7870 1.00000
210 -2.7793 1.00000
211 -2.7728 1.00000
212 -2.7662 1.00000
213 -2.7564 1.00000
214 -2.7214 1.00000
215 -2.6174 1.00000
216 -2.6054 1.00000
217 -2.5976 1.00000
218 -2.5931 1.00000
219 -2.5756 1.00000
220 -2.5518 1.00000
221 -2.4564 1.00000
222 -2.4402 1.00000
223 -2.4376 1.00000
224 -2.4295 1.00000
225 -2.4261 1.00000
226 -2.4239 1.00000
227 -2.4155 1.00000
228 -2.4096 1.00000
229 -2.4046 1.00000
230 -2.3979 1.00000
231 -2.3712 1.00000
232 -2.3592 1.00000
233 -2.3524 1.00000
234 -2.3210 1.00000
235 -2.3172 1.00000
236 -2.3000 1.00000
237 -2.2700 1.00000
238 -2.2303 1.00000
239 -2.2214 1.00000
240 -2.2123 1.00000
241 -2.1915 1.00000
242 -2.1664 1.00000
243 -2.1482 1.00000
244 -2.1185 1.00000
245 -2.0580 1.00000
246 -2.0441 1.00000
247 -2.0108 1.00000
248 -2.0038 1.00000
249 -1.9726 1.00000
250 -1.9625 1.00000
251 -1.9574 1.00000
252 -1.9420 1.00000
253 -1.8590 1.00000
254 -1.8564 1.00000
255 -1.8284 1.00000
256 -1.8257 1.00000
257 -1.7614 1.00000
258 -1.7589 1.00000
259 -1.6741 1.00000
260 -1.6611 1.00000
261 -1.6559 1.00000
262 -1.6290 1.00000
263 -1.6283 1.00000
264 -1.6104 1.00000
265 -1.5992 1.00000
266 -1.5676 1.00000
267 -1.5401 1.00000
268 -1.4787 1.00000
269 -1.4596 1.00000
270 -1.4537 1.00000
271 -1.4471 1.00000
272 -1.4367 1.00000
273 -1.4329 1.00000
274 -1.3928 1.00000
275 -1.3875 1.00000
276 -1.3700 1.00000
277 -1.3618 1.00000
278 -1.3583 1.00000
279 -1.3468 1.00000
280 -1.3455 1.00000
281 -1.3201 1.00000
282 -1.3163 1.00000
283 -1.2990 1.00000
284 -1.2822 1.00000
285 -1.2571 1.00000
286 -1.2418 1.00000
287 -1.2256 1.00000
288 -1.2091 1.00000
289 -1.1879 1.00000
290 -1.1579 1.00000
291 -1.1525 1.00000
292 -1.1053 1.00000
293 -1.0954 1.00000
294 -1.0915 1.00000
295 -1.0854 1.00000
296 -1.0755 1.00000
297 -1.0566 1.00000
298 -0.9299 1.00000
299 -0.9226 1.00000
300 -0.9101 1.00000
301 -0.8789 1.00000
302 -0.8712 1.00000
303 -0.8622 1.00000
304 -0.8199 1.00000
305 -0.8168 1.00000
306 -0.7960 1.00000
307 -0.7625 1.00000
308 -0.7513 1.00000
309 -0.7333 1.00000
310 -0.7015 1.00000
311 -0.6877 1.00000
312 -0.6856 1.00000
313 -0.6638 1.00000
314 -0.6358 1.00000
315 -0.6241 1.00000
316 -0.6211 1.00000
317 -0.5814 1.00000
318 -0.5692 1.00000
319 -0.5644 1.00000
320 -0.5512 1.00000
321 -0.5121 1.00000
322 -0.4962 1.00000
323 -0.4693 1.00000
324 -0.4672 1.00000
325 -0.4507 1.00000
326 -0.4420 1.00000
327 -0.4387 1.00000
328 -0.4288 1.00001
329 -0.4232 1.00002
330 -0.3914 1.00059
331 -0.3839 1.00118
332 -0.3799 1.00167
333 -0.3760 1.00232
334 -0.3686 1.00413
335 -0.3539 1.01102
336 -0.3438 1.01880
337 -0.2623 0.55468
338 -0.2487 0.32761
339 -0.2440 0.25770
340 -0.2379 0.17422
341 -0.1888 -0.03157
342 -0.1844 -0.02796
343 -0.1784 -0.02243
344 -0.1748 -0.01921
345 -0.1720 -0.01677
346 -0.1698 -0.01502
347 -0.1433 -0.00253
348 -0.1419 -0.00227
349 -0.0024 -0.00000
350 0.0127 -0.00000
351 0.0184 -0.00000
352 0.0409 -0.00000
353 0.0415 -0.00000
354 0.0715 -0.00000
355 0.0743 -0.00000
356 0.0905 -0.00000
357 0.2823 -0.00000
358 0.4031 -0.00000
359 0.4165 -0.00000
360 0.4188 -0.00000
361 0.5220 -0.00000
362 0.5470 -0.00000
363 0.6020 -0.00000
364 0.6065 -0.00000
365 0.6681 -0.00000
366 1.2302 0.00000
367 1.3545 0.00000
368 1.3607 0.00000
369 1.4404 0.00000
370 1.5148 0.00000
371 1.6196 0.00000
372 1.6665 0.00000
373 1.7218 0.00000
374 1.7256 0.00000
375 1.8094 0.00000
376 1.8780 0.00000
377 1.9809 0.00000
378 2.0487 0.00000
379 2.0664 0.00000
380 2.2335 0.00000
381 2.2470 0.00000
382 2.7003 0.00000
383 2.7301 0.00000
384 2.7490 0.00000
385 2.7711 0.00000
386 2.9253 0.00000
387 3.0352 0.00000
388 3.2720 0.00000
389 3.2765 0.00000
390 3.2958 0.00000
391 3.3342 0.00000
392 3.7206 0.00000
393 3.7639 0.00000
394 3.8979 0.00000
395 3.9377 0.00000
396 3.9917 0.00000
397 4.0448 0.00000
398 4.0589 0.00000
399 4.2086 0.00000
400 4.2226 0.00000
401 4.7419 0.00000
402 4.9956 0.00000
403 5.0067 0.00000
404 5.0705 0.00000
405 5.1437 0.00000
406 5.2248 0.00000
407 5.3145 0.00000
408 5.3680 0.00000
409 5.3887 0.00000
410 5.4055 0.00000
411 5.4242 0.00000
412 5.4661 0.00000
413 5.6620 0.00000
414 5.7097 0.00000
415 5.7288 0.00000
416 5.7940 0.00000
417 5.8347 0.00000
418 5.8901 0.00000
419 5.9032 0.00000
420 5.9337 0.00000
421 5.9431 0.00000
422 5.9488 0.00000
423 5.9534 0.00000
424 5.9950 0.00000
425 6.0439 0.00000
426 6.0718 0.00000
427 6.2070 0.00000
428 6.2712 0.00000
429 6.4092 0.00000
430 6.4841 0.00000
431 6.5199 0.00000
432 6.5630 0.00000
433 6.6120 0.00000
434 6.6692 0.00000
435 6.6944 0.00000
436 6.7254 0.00000
437 6.7390 0.00000
438 6.7653 0.00000
439 6.8135 0.00000
440 6.8480 0.00000
441 6.8867 0.00000
442 6.8923 0.00000
443 6.9576 0.00000
444 6.9972 0.00000
445 7.0670 0.00000
446 7.1169 0.00000
447 7.1974 0.00000
448 7.3058 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6927 1.00000
2 -21.4549 1.00000
3 -21.0517 1.00000
4 -20.3755 1.00000
5 -11.1860 1.00000
6 -10.4492 1.00000
7 -9.1610 1.00000
8 -9.1517 1.00000
9 -9.1491 1.00000
10 -8.9362 1.00000
11 -7.8333 1.00000
12 -7.8141 1.00000
13 -7.8080 1.00000
14 -7.4599 1.00000
15 -7.4546 1.00000
16 -7.4534 1.00000
17 -7.2335 1.00000
18 -6.9980 1.00000
19 -6.9859 1.00000
20 -6.9825 1.00000
21 -6.9787 1.00000
22 -6.9743 1.00000
23 -6.9702 1.00000
24 -6.9154 1.00000
25 -6.7111 1.00000
26 -6.7006 1.00000
27 -6.6875 1.00000
28 -6.6786 1.00000
29 -6.6765 1.00000
30 -6.6693 1.00000
31 -6.6216 1.00000
32 -6.6194 1.00000
33 -6.6176 1.00000
34 -6.6140 1.00000
35 -6.6123 1.00000
36 -6.6102 1.00000
37 -6.5411 1.00000
38 -6.4825 1.00000
39 -6.4775 1.00000
40 -6.4696 1.00000
41 -6.4656 1.00000
42 -6.4642 1.00000
43 -6.4607 1.00000
44 -6.4207 1.00000
45 -6.4168 1.00000
46 -6.4119 1.00000
47 -6.1799 1.00000
48 -6.1749 1.00000
49 -6.1717 1.00000
50 -6.1695 1.00000
51 -6.1676 1.00000
52 -6.1665 1.00000
53 -6.0581 1.00000
54 -6.0455 1.00000
55 -6.0420 1.00000
56 -6.0248 1.00000
57 -5.9921 1.00000
58 -5.9776 1.00000
59 -5.9747 1.00000
60 -5.9708 1.00000
61 -5.9664 1.00000
62 -5.8923 1.00000
63 -5.7189 1.00000
64 -5.6947 1.00000
65 -5.6898 1.00000
66 -5.6754 1.00000
67 -5.6723 1.00000
68 -5.6685 1.00000
69 -5.6659 1.00000
70 -5.6625 1.00000
71 -5.6545 1.00000
72 -5.6414 1.00000
73 -5.6297 1.00000
74 -5.6254 1.00000
75 -5.5537 1.00000
76 -5.5406 1.00000
77 -5.5292 1.00000
78 -5.5243 1.00000
79 -5.5228 1.00000
80 -5.5209 1.00000
81 -5.4444 1.00000
82 -5.4046 1.00000
83 -5.3996 1.00000
84 -5.3497 1.00000
85 -5.1904 1.00000
86 -5.1852 1.00000
87 -5.1740 1.00000
88 -5.0683 1.00000
89 -5.0610 1.00000
90 -5.0554 1.00000
91 -5.0516 1.00000
92 -5.0491 1.00000
93 -5.0409 1.00000
94 -5.0305 1.00000
95 -5.0292 1.00000
96 -5.0251 1.00000
97 -5.0129 1.00000
98 -5.0025 1.00000
99 -4.9075 1.00000
100 -4.9070 1.00000
101 -4.9036 1.00000
102 -4.7982 1.00000
103 -4.7209 1.00000
104 -4.7187 1.00000
105 -4.7057 1.00000
106 -4.7034 1.00000
107 -4.6982 1.00000
108 -4.6934 1.00000
109 -4.6834 1.00000
110 -4.5663 1.00000
111 -4.5560 1.00000
112 -4.5535 1.00000
113 -4.4646 1.00000
114 -4.4395 1.00000
115 -4.4335 1.00000
116 -4.3543 1.00000
117 -4.3454 1.00000
118 -4.3376 1.00000
119 -4.3343 1.00000
120 -4.3259 1.00000
121 -4.3202 1.00000
122 -4.3179 1.00000
123 -4.3165 1.00000
124 -4.3117 1.00000
125 -4.3077 1.00000
126 -4.3043 1.00000
127 -4.2978 1.00000
128 -4.1545 1.00000
129 -4.0823 1.00000
130 -4.0364 1.00000
131 -4.0237 1.00000
132 -4.0207 1.00000
133 -4.0024 1.00000
134 -3.9983 1.00000
135 -3.9954 1.00000
136 -3.9890 1.00000
137 -3.9456 1.00000
138 -3.9413 1.00000
139 -3.9180 1.00000
140 -3.8742 1.00000
141 -3.8645 1.00000
142 -3.8566 1.00000
143 -3.8483 1.00000
144 -3.8453 1.00000
145 -3.8412 1.00000
146 -3.8173 1.00000
147 -3.7627 1.00000
148 -3.7563 1.00000
149 -3.7506 1.00000
150 -3.7494 1.00000
151 -3.7459 1.00000
152 -3.7426 1.00000
153 -3.7354 1.00000
154 -3.7163 1.00000
155 -3.7039 1.00000
156 -3.6871 1.00000
157 -3.6848 1.00000
158 -3.6715 1.00000
159 -3.6560 1.00000
160 -3.6547 1.00000
161 -3.6269 1.00000
162 -3.6092 1.00000
163 -3.6017 1.00000
164 -3.5579 1.00000
165 -3.5433 1.00000
166 -3.5352 1.00000
167 -3.5054 1.00000
168 -3.4716 1.00000
169 -3.4677 1.00000
170 -3.4641 1.00000
171 -3.4617 1.00000
172 -3.4550 1.00000
173 -3.4505 1.00000
174 -3.4482 1.00000
175 -3.4435 1.00000
176 -3.4242 1.00000
177 -3.4171 1.00000
178 -3.4091 1.00000
179 -3.3977 1.00000
180 -3.3731 1.00000
181 -3.3712 1.00000
182 -3.3646 1.00000
183 -3.3213 1.00000
184 -3.3163 1.00000
185 -3.3079 1.00000
186 -3.2934 1.00000
187 -3.2845 1.00000
188 -3.2708 1.00000
189 -3.2374 1.00000
190 -3.2121 1.00000
191 -3.1907 1.00000
192 -3.1413 1.00000
193 -3.1391 1.00000
194 -3.1314 1.00000
195 -3.1260 1.00000
196 -3.0807 1.00000
197 -3.0284 1.00000
198 -3.0263 1.00000
199 -3.0206 1.00000
200 -3.0128 1.00000
201 -2.9952 1.00000
202 -2.9688 1.00000
203 -2.9466 1.00000
204 -2.9322 1.00000
205 -2.8889 1.00000
206 -2.8683 1.00000
207 -2.8419 1.00000
208 -2.8367 1.00000
209 -2.7831 1.00000
210 -2.7450 1.00000
211 -2.7286 1.00000
212 -2.7163 1.00000
213 -2.4788 1.00000
214 -2.4717 1.00000
215 -2.4634 1.00000
216 -2.4100 1.00000
217 -2.3897 1.00000
218 -2.3834 1.00000
219 -2.3818 1.00000
220 -2.3786 1.00000
221 -2.3756 1.00000
222 -2.3616 1.00000
223 -2.3452 1.00000
224 -2.3389 1.00000
225 -2.3356 1.00000
226 -2.2949 1.00000
227 -2.2871 1.00000
228 -2.2770 1.00000
229 -2.2634 1.00000
230 -2.2396 1.00000
231 -2.2311 1.00000
232 -2.2273 1.00000
233 -2.2228 1.00000
234 -2.2197 1.00000
235 -2.2119 1.00000
236 -2.1965 1.00000
237 -2.1844 1.00000
238 -2.1789 1.00000
239 -2.1137 1.00000
240 -2.1084 1.00000
241 -2.1024 1.00000
242 -2.0950 1.00000
243 -2.0834 1.00000
244 -2.0797 1.00000
245 -2.0710 1.00000
246 -2.0368 1.00000
247 -1.9858 1.00000
248 -1.9646 1.00000
249 -1.9593 1.00000
250 -1.9523 1.00000
251 -1.9492 1.00000
252 -1.9341 1.00000
253 -1.9288 1.00000
254 -1.9240 1.00000
255 -1.9121 1.00000
256 -1.9011 1.00000
257 -1.8758 1.00000
258 -1.8639 1.00000
259 -1.8595 1.00000
260 -1.8490 1.00000
261 -1.8091 1.00000
262 -1.6333 1.00000
263 -1.6110 1.00000
264 -1.5502 1.00000
265 -1.5199 1.00000
266 -1.5074 1.00000
267 -1.4935 1.00000
268 -1.4608 1.00000
269 -1.4560 1.00000
270 -1.4504 1.00000
271 -1.4452 1.00000
272 -1.4391 1.00000
273 -1.4236 1.00000
274 -1.3517 1.00000
275 -1.3391 1.00000
276 -1.3272 1.00000
277 -1.2490 1.00000
278 -1.2401 1.00000
279 -1.2386 1.00000
280 -1.2372 1.00000
281 -1.2343 1.00000
282 -1.2279 1.00000
283 -1.2205 1.00000
284 -1.2032 1.00000
285 -1.1779 1.00000
286 -1.1182 1.00000
287 -1.1062 1.00000
288 -1.0898 1.00000
289 -1.0832 1.00000
290 -1.0809 1.00000
291 -1.0765 1.00000
292 -1.0696 1.00000
293 -1.0677 1.00000
294 -1.0637 1.00000
295 -1.0598 1.00000
296 -1.0467 1.00000
297 -1.0385 1.00000
298 -1.0359 1.00000
299 -1.0295 1.00000
300 -1.0222 1.00000
301 -0.9746 1.00000
302 -0.9482 1.00000
303 -0.9179 1.00000
304 -0.8558 1.00000
305 -0.7868 1.00000
306 -0.7821 1.00000
307 -0.7773 1.00000
308 -0.7724 1.00000
309 -0.7628 1.00000
310 -0.7581 1.00000
311 -0.6704 1.00000
312 -0.6657 1.00000
313 -0.6624 1.00000
314 -0.5961 1.00000
315 -0.5891 1.00000
316 -0.5878 1.00000
317 -0.5842 1.00000
318 -0.5747 1.00000
319 -0.5672 1.00000
320 -0.5571 1.00000
321 -0.5539 1.00000
322 -0.5423 1.00000
323 -0.5012 1.00000
324 -0.4879 1.00000
325 -0.4858 1.00000
326 -0.4850 1.00000
327 -0.4793 1.00000
328 -0.4770 1.00000
329 -0.4464 1.00000
330 -0.4406 1.00000
331 -0.4379 1.00000
332 -0.4303 1.00001
333 -0.4296 1.00001
334 -0.4259 1.00001
335 -0.4192 1.00003
336 -0.4164 1.00004
337 -0.4121 1.00007
338 -0.4084 1.00010
339 -0.4042 1.00016
340 -0.3903 1.00065
341 -0.3820 1.00139
342 -0.3711 1.00342
343 -0.3167 1.03457
344 -0.1460 -0.00313
345 -0.1445 -0.00279
346 -0.1393 -0.00182
347 -0.1373 -0.00154
348 -0.1312 -0.00089
349 -0.1244 -0.00046
350 -0.0958 -0.00002
351 -0.0912 -0.00001
352 -0.0864 -0.00001
353 0.1901 -0.00000
354 0.1938 -0.00000
355 0.2022 -0.00000
356 0.2061 -0.00000
357 0.2099 -0.00000
358 0.2114 -0.00000
359 0.4212 -0.00000
360 0.4251 -0.00000
361 0.4324 -0.00000
362 0.4357 -0.00000
363 0.4382 -0.00000
364 0.4410 -0.00000
365 0.5403 -0.00000
366 0.5743 -0.00000
367 0.5882 -0.00000
368 0.9569 -0.00000
369 0.9877 -0.00000
370 1.0666 -0.00000
371 1.4379 0.00000
372 1.4664 0.00000
373 1.4776 0.00000
374 1.4817 0.00000
375 1.4995 0.00000
376 1.5601 0.00000
377 1.9548 0.00000
378 2.4822 0.00000
379 2.5365 0.00000
380 2.5748 0.00000
381 2.6395 0.00000
382 2.6884 0.00000
383 2.7384 0.00000
384 3.0426 0.00000
385 3.0458 0.00000
386 3.0546 0.00000
387 3.5134 0.00000
388 3.5236 0.00000
389 3.5295 0.00000
390 3.6770 0.00000
391 3.7543 0.00000
392 3.7669 0.00000
393 3.7755 0.00000
394 3.7994 0.00000
395 3.8459 0.00000
396 3.9792 0.00000
397 3.9962 0.00000
398 4.0199 0.00000
399 4.3884 0.00000
400 4.3934 0.00000
401 4.4159 0.00000
402 4.6417 0.00000
403 4.6847 0.00000
404 4.6976 0.00000
405 4.7559 0.00000
406 4.9903 0.00000
407 5.2048 0.00000
408 5.2743 0.00000
409 5.3291 0.00000
410 5.4344 0.00000
411 5.4680 0.00000
412 5.5973 0.00000
413 5.6951 0.00000
414 5.7333 0.00000
415 5.7471 0.00000
416 5.8081 0.00000
417 5.8324 0.00000
418 5.8469 0.00000
419 5.9198 0.00000
420 5.9559 0.00000
421 5.9979 0.00000
422 6.0320 0.00000
423 6.1008 0.00000
424 6.2404 0.00000
425 6.3030 0.00000
426 6.3326 0.00000
427 6.3648 0.00000
428 6.3994 0.00000
429 6.4086 0.00000
430 6.4248 0.00000
431 6.4642 0.00000
432 6.4882 0.00000
433 6.5506 0.00000
434 6.5854 0.00000
435 6.6058 0.00000
436 6.6203 0.00000
437 6.7167 0.00000
438 6.8103 0.00000
439 6.8550 0.00000
440 6.9166 0.00000
441 6.9535 0.00000
442 6.9938 0.00000
443 7.2359 0.00000
444 7.3143 0.00000
445 7.3944 0.00000
446 7.4187 0.00000
447 7.4535 0.00000
448 7.5735 0.00000
Fermi energy: -0.2590895398
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6927 1.00000
2 -21.4550 1.00000
3 -21.0517 1.00000
4 -20.3755 1.00000
5 -11.1861 1.00000
6 -10.4495 1.00000
7 -9.8610 1.00000
8 -8.9382 1.00000
9 -8.5019 1.00000
10 -8.0296 1.00000
11 -8.0263 1.00000
12 -8.0245 1.00000
13 -8.0200 1.00000
14 -8.0173 1.00000
15 -8.0143 1.00000
16 -7.4144 1.00000
17 -7.3397 1.00000
18 -7.2333 1.00000
19 -7.0959 1.00000
20 -7.0924 1.00000
21 -7.0851 1.00000
22 -6.9725 1.00000
23 -6.9539 1.00000
24 -6.9480 1.00000
25 -6.9464 1.00000
26 -6.9421 1.00000
27 -6.9365 1.00000
28 -6.9277 1.00000
29 -6.9262 1.00000
30 -6.9128 1.00000
31 -6.8584 1.00000
32 -6.5478 1.00000
33 -6.4894 1.00000
34 -6.4873 1.00000
35 -6.4859 1.00000
36 -6.2200 1.00000
37 -6.1926 1.00000
38 -6.1890 1.00000
39 -6.1850 1.00000
40 -6.1842 1.00000
41 -6.1799 1.00000
42 -6.1778 1.00000
43 -6.1763 1.00000
44 -6.1758 1.00000
45 -6.1738 1.00000
46 -6.1712 1.00000
47 -6.1695 1.00000
48 -6.1677 1.00000
49 -6.1662 1.00000
50 -6.1643 1.00000
51 -6.0879 1.00000
52 -6.0831 1.00000
53 -6.0770 1.00000
54 -6.0395 1.00000
55 -6.0226 1.00000
56 -6.0189 1.00000
57 -6.0161 1.00000
58 -6.0151 1.00000
59 -6.0126 1.00000
60 -5.9205 1.00000
61 -5.8653 1.00000
62 -5.8236 1.00000
63 -5.8230 1.00000
64 -5.8192 1.00000
65 -5.8174 1.00000
66 -5.8106 1.00000
67 -5.7009 1.00000
68 -5.6989 1.00000
69 -5.6971 1.00000
70 -5.6943 1.00000
71 -5.6911 1.00000
72 -5.6897 1.00000
73 -5.4553 1.00000
74 -5.3523 1.00000
75 -5.3496 1.00000
76 -5.3475 1.00000
77 -5.3456 1.00000
78 -5.3423 1.00000
79 -5.3263 1.00000
80 -5.2591 1.00000
81 -5.2524 1.00000
82 -5.2278 1.00000
83 -5.2034 1.00000
84 -5.1903 1.00000
85 -5.1838 1.00000
86 -5.1830 1.00000
87 -5.1775 1.00000
88 -5.1640 1.00000
89 -5.1498 1.00000
90 -5.1458 1.00000
91 -5.1447 1.00000
92 -5.1428 1.00000
93 -5.1397 1.00000
94 -5.1270 1.00000
95 -4.7574 1.00000
96 -4.7508 1.00000
97 -4.7400 1.00000
98 -4.7328 1.00000
99 -4.7307 1.00000
100 -4.7253 1.00000
101 -4.6918 1.00000
102 -4.6845 1.00000
103 -4.6802 1.00000
104 -4.6800 1.00000
105 -4.6768 1.00000
106 -4.6753 1.00000
107 -4.6731 1.00000
108 -4.6702 1.00000
109 -4.6690 1.00000
110 -4.6665 1.00000
111 -4.6594 1.00000
112 -4.6512 1.00000
113 -4.5532 1.00000
114 -4.5424 1.00000
115 -4.5404 1.00000
116 -4.5386 1.00000
117 -4.5382 1.00000
118 -4.5340 1.00000
119 -4.3174 1.00000
120 -4.3054 1.00000
121 -4.2603 1.00000
122 -4.2530 1.00000
123 -4.2502 1.00000
124 -4.2412 1.00000
125 -4.2380 1.00000
126 -4.2349 1.00000
127 -4.2330 1.00000
128 -4.1657 1.00000
129 -4.1637 1.00000
130 -4.1594 1.00000
131 -4.1235 1.00000
132 -4.1036 1.00000
133 -4.1005 1.00000
134 -4.0952 1.00000
135 -4.0901 1.00000
136 -4.0870 1.00000
137 -4.0831 1.00000
138 -4.0659 1.00000
139 -3.9658 1.00000
140 -3.9494 1.00000
141 -3.9461 1.00000
142 -3.9405 1.00000
143 -3.9365 1.00000
144 -3.9291 1.00000
145 -3.9261 1.00000
146 -3.9246 1.00000
147 -3.9040 1.00000
148 -3.8170 1.00000
149 -3.8132 1.00000
150 -3.8014 1.00000
151 -3.7174 1.00000
152 -3.7140 1.00000
153 -3.7118 1.00000
154 -3.7058 1.00000
155 -3.7006 1.00000
156 -3.6910 1.00000
157 -3.6235 1.00000
158 -3.6200 1.00000
159 -3.6138 1.00000
160 -3.4651 1.00000
161 -3.4606 1.00000
162 -3.4584 1.00000
163 -3.4565 1.00000
164 -3.4504 1.00000
165 -3.4469 1.00000
166 -3.3841 1.00000
167 -3.3576 1.00000
168 -3.3560 1.00000
169 -3.3484 1.00000
170 -3.3435 1.00000
171 -3.3407 1.00000
172 -3.3286 1.00000
173 -3.3181 1.00000
174 -3.3040 1.00000
175 -3.2902 1.00000
176 -3.2888 1.00000
177 -3.2732 1.00000
178 -3.2668 1.00000
179 -3.2616 1.00000
180 -3.2596 1.00000
181 -3.2587 1.00000
182 -3.2571 1.00000
183 -3.2549 1.00000
184 -3.2518 1.00000
185 -3.2510 1.00000
186 -3.2467 1.00000
187 -3.2455 1.00000
188 -3.2420 1.00000
189 -3.2395 1.00000
190 -3.2378 1.00000
191 -3.2330 1.00000
192 -3.2286 1.00000
193 -3.2127 1.00000
194 -3.1684 1.00000
195 -3.1338 1.00000
196 -3.1207 1.00000
197 -3.1176 1.00000
198 -3.1123 1.00000
199 -3.1069 1.00000
200 -3.0776 1.00000
201 -3.0714 1.00000
202 -3.0634 1.00000
203 -3.0511 1.00000
204 -3.0475 1.00000
205 -3.0374 1.00000
206 -3.0015 1.00000
207 -2.9858 1.00000
208 -2.9673 1.00000
209 -2.9592 1.00000
210 -2.9560 1.00000
211 -2.9434 1.00000
212 -2.9347 1.00000
213 -2.9297 1.00000
214 -2.9188 1.00000
215 -2.8895 1.00000
216 -2.7875 1.00000
217 -2.6566 1.00000
218 -2.5627 1.00000
219 -2.5554 1.00000
220 -2.5547 1.00000
221 -2.5490 1.00000
222 -2.5432 1.00000
223 -2.5410 1.00000
224 -2.4938 1.00000
225 -2.4905 1.00000
226 -2.4882 1.00000
227 -2.4858 1.00000
228 -2.4827 1.00000
229 -2.4726 1.00000
230 -2.4336 1.00000
231 -2.4306 1.00000
232 -2.4244 1.00000
233 -2.3846 1.00000
234 -2.3620 1.00000
235 -2.3522 1.00000
236 -2.3025 1.00000
237 -2.2905 1.00000
238 -2.2832 1.00000
239 -2.2826 1.00000
240 -2.2755 1.00000
241 -2.2721 1.00000
242 -2.2681 1.00000
243 -2.2010 1.00000
244 -2.1909 1.00000
245 -2.1901 1.00000
246 -2.1831 1.00000
247 -2.1139 1.00000
248 -2.0561 1.00000
249 -1.9187 1.00000
250 -1.9045 1.00000
251 -1.8957 1.00000
252 -1.8897 1.00000
253 -1.8850 1.00000
254 -1.8799 1.00000
255 -1.8470 1.00000
256 -1.8307 1.00000
257 -1.8142 1.00000
258 -1.8117 1.00000
259 -1.8051 1.00000
260 -1.8046 1.00000
261 -1.8008 1.00000
262 -1.7949 1.00000
263 -1.7758 1.00000
264 -1.7745 1.00000
265 -1.7700 1.00000
266 -1.7687 1.00000
267 -1.7631 1.00000
268 -1.7500 1.00000
269 -1.6108 1.00000
270 -1.6023 1.00000
271 -1.5943 1.00000
272 -1.5881 1.00000
273 -1.5845 1.00000
274 -1.5806 1.00000
275 -1.5554 1.00000
276 -1.5308 1.00000
277 -1.5279 1.00000
278 -1.5262 1.00000
279 -1.5068 1.00000
280 -1.4843 1.00000
281 -1.4817 1.00000
282 -1.4764 1.00000
283 -1.4710 1.00000
284 -1.4662 1.00000
285 -1.4518 1.00000
286 -1.4427 1.00000
287 -1.4073 1.00000
288 -1.3278 1.00000
289 -1.3259 1.00000
290 -1.3178 1.00000
291 -1.3150 1.00000
292 -1.3129 1.00000
293 -1.3070 1.00000
294 -1.2923 1.00000
295 -1.2049 1.00000
296 -1.2024 1.00000
297 -1.1989 1.00000
298 -1.0277 1.00000
299 -1.0197 1.00000
300 -0.9878 1.00000
301 -0.7988 1.00000
302 -0.7965 1.00000
303 -0.7937 1.00000
304 -0.7925 1.00000
305 -0.7889 1.00000
306 -0.7872 1.00000
307 -0.7297 1.00000
308 -0.7266 1.00000
309 -0.6476 1.00000
310 -0.6070 1.00000
311 -0.5943 1.00000
312 -0.5928 1.00000
313 -0.5890 1.00000
314 -0.5678 1.00000
315 -0.5464 1.00000
316 -0.4816 1.00000
317 -0.4619 1.00000
318 -0.4402 1.00000
319 -0.3908 1.00062
320 -0.3897 1.00069
321 -0.3871 1.00088
322 -0.2841 0.87069
323 -0.2730 0.72562
324 -0.2303 0.09070
325 -0.2257 0.05179
326 -0.2214 0.02268
327 -0.2208 0.01931
328 -0.2191 0.01006
329 -0.2167 -0.00144
330 -0.2141 -0.01134
331 -0.2126 -0.01628
332 -0.2096 -0.02409
333 -0.2035 -0.03319
334 -0.2013 -0.03465
335 -0.1975 -0.03545
336 -0.1599 -0.00844
337 -0.1594 -0.00814
338 -0.1561 -0.00657
339 -0.0245 -0.00000
340 0.0026 -0.00000
341 0.0115 -0.00000
342 0.0191 -0.00000
343 0.0200 -0.00000
344 0.0216 -0.00000
345 0.0222 -0.00000
346 0.0372 -0.00000
347 0.0382 -0.00000
348 0.0421 -0.00000
349 0.0455 -0.00000
350 0.0472 -0.00000
351 0.0497 -0.00000
352 0.0626 -0.00000
353 0.1293 -0.00000
354 0.3253 -0.00000
355 0.3260 -0.00000
356 0.3271 -0.00000
357 0.3537 -0.00000
358 0.3540 -0.00000
359 0.3552 -0.00000
360 0.4237 -0.00000
361 0.6854 -0.00000
362 0.6950 -0.00000
363 0.7211 -0.00000
364 1.7838 0.00000
365 1.8064 0.00000
366 1.8076 0.00000
367 1.8090 0.00000
368 1.8110 0.00000
369 1.8122 0.00000
370 1.8424 0.00000
371 2.0471 0.00000
372 2.1091 0.00000
373 2.1134 0.00000
374 2.1263 0.00000
375 2.1315 0.00000
376 2.1467 0.00000
377 2.1631 0.00000
378 2.1946 0.00000
379 2.2732 0.00000
380 2.3335 0.00000
381 2.3445 0.00000
382 2.3471 0.00000
383 2.3501 0.00000
384 2.3940 0.00000
385 2.4109 0.00000
386 2.4731 0.00000
387 2.4844 0.00000
388 2.4940 0.00000
389 2.8176 0.00000
390 2.8284 0.00000
391 2.8402 0.00000
392 3.4073 0.00000
393 3.4463 0.00000
394 3.4597 0.00000
395 3.4739 0.00000
396 3.5010 0.00000
397 3.5391 0.00000
398 4.2418 0.00000
399 4.3115 0.00000
400 4.4151 0.00000
401 4.4428 0.00000
402 4.4664 0.00000
403 4.5415 0.00000
404 4.8210 0.00000
405 5.1424 0.00000
406 5.1906 0.00000
407 5.2275 0.00000
408 5.3021 0.00000
409 5.3172 0.00000
410 5.3446 0.00000
411 5.3608 0.00000
412 5.3865 0.00000
413 5.5180 0.00000
414 5.6562 0.00000
415 5.7119 0.00000
416 5.7762 0.00000
417 5.7864 0.00000
418 5.8379 0.00000
419 5.8941 0.00000
420 5.9090 0.00000
421 5.9837 0.00000
422 6.1317 0.00000
423 6.2530 0.00000
424 6.2913 0.00000
425 6.3465 0.00000
426 6.3698 0.00000
427 6.3985 0.00000
428 6.4201 0.00000
429 6.5154 0.00000
430 6.5718 0.00000
431 6.7843 0.00000
432 6.8077 0.00000
433 6.8647 0.00000
434 6.9076 0.00000
435 6.9293 0.00000
436 6.9894 0.00000
437 7.1111 0.00000
438 7.1253 0.00000
439 7.2039 0.00000
440 7.2926 0.00000
441 7.3478 0.00000
442 7.3960 0.00000
443 7.4235 0.00000
444 7.4612 0.00000
445 7.4834 0.00000
446 7.4973 0.00000
447 7.5418 0.00000
448 7.5726 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.6926 1.00000
2 -21.4549 1.00000
3 -21.0516 1.00000
4 -20.3755 1.00000
5 -11.1860 1.00000
6 -10.4491 1.00000
7 -9.6178 1.00000
8 -8.9501 1.00000
9 -8.9266 1.00000
10 -8.3290 1.00000
11 -8.3270 1.00000
12 -8.2621 1.00000
13 -7.6279 1.00000
14 -7.4419 1.00000
15 -7.4377 1.00000
16 -7.3127 1.00000
17 -7.2720 1.00000
18 -7.1387 1.00000
19 -7.1074 1.00000
20 -7.1016 1.00000
21 -7.0943 1.00000
22 -7.0628 1.00000
23 -6.9381 1.00000
24 -6.9195 1.00000
25 -6.8895 1.00000
26 -6.8609 1.00000
27 -6.7641 1.00000
28 -6.7626 1.00000
29 -6.7270 1.00000
30 -6.6979 1.00000
31 -6.6951 1.00000
32 -6.5959 1.00000
33 -6.5908 1.00000
34 -6.5688 1.00000
35 -6.5382 1.00000
36 -6.4822 1.00000
37 -6.4800 1.00000
38 -6.4675 1.00000
39 -6.3742 1.00000
40 -6.3653 1.00000
41 -6.3623 1.00000
42 -6.3376 1.00000
43 -6.3332 1.00000
44 -6.2330 1.00000
45 -6.2244 1.00000
46 -6.2142 1.00000
47 -6.1771 1.00000
48 -6.1230 1.00000
49 -6.1162 1.00000
50 -6.0543 1.00000
51 -6.0518 1.00000
52 -6.0377 1.00000
53 -6.0221 1.00000
54 -6.0145 1.00000
55 -5.9985 1.00000
56 -5.9915 1.00000
57 -5.9751 1.00000
58 -5.9638 1.00000
59 -5.9600 1.00000
60 -5.9555 1.00000
61 -5.9508 1.00000
62 -5.9471 1.00000
63 -5.9426 1.00000
64 -5.9120 1.00000
65 -5.8627 1.00000
66 -5.8541 1.00000
67 -5.7918 1.00000
68 -5.7864 1.00000
69 -5.7358 1.00000
70 -5.7028 1.00000
71 -5.6913 1.00000
72 -5.6188 1.00000
73 -5.6150 1.00000
74 -5.6019 1.00000
75 -5.5988 1.00000
76 -5.5338 1.00000
77 -5.5324 1.00000
78 -5.4542 1.00000
79 -5.4120 1.00000
80 -5.3852 1.00000
81 -5.2990 1.00000
82 -5.2844 1.00000
83 -5.2353 1.00000
84 -5.2328 1.00000
85 -5.1893 1.00000
86 -5.1753 1.00000
87 -5.1570 1.00000
88 -5.0837 1.00000
89 -5.0756 1.00000
90 -5.0615 1.00000
91 -5.0569 1.00000
92 -5.0163 1.00000
93 -5.0135 1.00000
94 -4.9937 1.00000
95 -4.9796 1.00000
96 -4.9493 1.00000
97 -4.8928 1.00000
98 -4.8898 1.00000
99 -4.8347 1.00000
100 -4.8274 1.00000
101 -4.7873 1.00000
102 -4.7834 1.00000
103 -4.7647 1.00000
104 -4.7526 1.00000
105 -4.7467 1.00000
106 -4.7138 1.00000
107 -4.7100 1.00000
108 -4.6358 1.00000
109 -4.6310 1.00000
110 -4.6070 1.00000
111 -4.5905 1.00000
112 -4.5660 1.00000
113 -4.5629 1.00000
114 -4.5157 1.00000
115 -4.5113 1.00000
116 -4.4812 1.00000
117 -4.3931 1.00000
118 -4.3763 1.00000
119 -4.3717 1.00000
120 -4.3356 1.00000
121 -4.3295 1.00000
122 -4.2734 1.00000
123 -4.2646 1.00000
124 -4.2120 1.00000
125 -4.1836 1.00000
126 -4.1735 1.00000
127 -4.1674 1.00000
128 -4.1568 1.00000
129 -4.1454 1.00000
130 -4.1076 1.00000
131 -4.0759 1.00000
132 -4.0677 1.00000
133 -4.0609 1.00000
134 -4.0531 1.00000
135 -4.0339 1.00000
136 -4.0125 1.00000
137 -3.9979 1.00000
138 -3.9862 1.00000
139 -3.9749 1.00000
140 -3.9546 1.00000
141 -3.9447 1.00000
142 -3.9350 1.00000
143 -3.9086 1.00000
144 -3.8906 1.00000
145 -3.8505 1.00000
146 -3.8054 1.00000
147 -3.7780 1.00000
148 -3.7676 1.00000
149 -3.7546 1.00000
150 -3.7519 1.00000
151 -3.7440 1.00000
152 -3.7313 1.00000
153 -3.7209 1.00000
154 -3.6814 1.00000
155 -3.6743 1.00000
156 -3.6582 1.00000
157 -3.6356 1.00000
158 -3.6296 1.00000
159 -3.6031 1.00000
160 -3.5953 1.00000
161 -3.5610 1.00000
162 -3.5527 1.00000
163 -3.5488 1.00000
164 -3.5408 1.00000
165 -3.5338 1.00000
166 -3.5227 1.00000
167 -3.5008 1.00000
168 -3.4894 1.00000
169 -3.4857 1.00000
170 -3.4389 1.00000
171 -3.4271 1.00000
172 -3.4227 1.00000
173 -3.4091 1.00000
174 -3.3960 1.00000
175 -3.3901 1.00000
176 -3.3810 1.00000
177 -3.3638 1.00000
178 -3.3556 1.00000
179 -3.3493 1.00000
180 -3.3343 1.00000
181 -3.3088 1.00000
182 -3.2774 1.00000
183 -3.2660 1.00000
184 -3.2530 1.00000
185 -3.2456 1.00000
186 -3.2312 1.00000
187 -3.2264 1.00000
188 -3.2127 1.00000
189 -3.2018 1.00000
190 -3.1933 1.00000
191 -3.1875 1.00000
192 -3.1850 1.00000
193 -3.1685 1.00000
194 -3.1626 1.00000
195 -3.1560 1.00000
196 -3.1521 1.00000
197 -3.1019 1.00000
198 -3.0856 1.00000
199 -3.0535 1.00000
200 -3.0064 1.00000
201 -2.9843 1.00000
202 -2.9395 1.00000
203 -2.9047 1.00000
204 -2.8962 1.00000
205 -2.8900 1.00000
206 -2.8820 1.00000
207 -2.8631 1.00000
208 -2.8291 1.00000
209 -2.7909 1.00000
210 -2.7728 1.00000
211 -2.7702 1.00000
212 -2.7632 1.00000
213 -2.7495 1.00000
214 -2.7338 1.00000
215 -2.6126 1.00000
216 -2.6043 1.00000
217 -2.5981 1.00000
218 -2.5953 1.00000
219 -2.5762 1.00000
220 -2.5438 1.00000
221 -2.4508 1.00000
222 -2.4404 1.00000
223 -2.4339 1.00000
224 -2.4298 1.00000
225 -2.4258 1.00000
226 -2.4219 1.00000
227 -2.4182 1.00000
228 -2.4138 1.00000
229 -2.3965 1.00000
230 -2.3938 1.00000
231 -2.3770 1.00000
232 -2.3595 1.00000
233 -2.3462 1.00000
234 -2.3328 1.00000
235 -2.3201 1.00000
236 -2.3106 1.00000
237 -2.2639 1.00000
238 -2.2268 1.00000
239 -2.2238 1.00000
240 -2.2073 1.00000
241 -2.2051 1.00000
242 -2.1687 1.00000
243 -2.1580 1.00000
244 -2.1164 1.00000
245 -2.0760 1.00000
246 -2.0447 1.00000
247 -2.0208 1.00000
248 -1.9931 1.00000
249 -1.9776 1.00000
250 -1.9699 1.00000
251 -1.9498 1.00000
252 -1.9366 1.00000
253 -1.8633 1.00000
254 -1.8439 1.00000
255 -1.8373 1.00000
256 -1.8033 1.00000
257 -1.7663 1.00000
258 -1.7605 1.00000
259 -1.6686 1.00000
260 -1.6561 1.00000
261 -1.6508 1.00000
262 -1.6334 1.00000
263 -1.6205 1.00000
264 -1.6128 1.00000
265 -1.6043 1.00000
266 -1.5666 1.00000
267 -1.5530 1.00000
268 -1.4876 1.00000
269 -1.4649 1.00000
270 -1.4503 1.00000
271 -1.4447 1.00000
272 -1.4381 1.00000
273 -1.4294 1.00000
274 -1.3971 1.00000
275 -1.3756 1.00000
276 -1.3707 1.00000
277 -1.3641 1.00000
278 -1.3581 1.00000
279 -1.3527 1.00000
280 -1.3416 1.00000
281 -1.3240 1.00000
282 -1.3160 1.00000
283 -1.2955 1.00000
284 -1.2711 1.00000
285 -1.2637 1.00000
286 -1.2331 1.00000
287 -1.2300 1.00000
288 -1.2028 1.00000
289 -1.1898 1.00000
290 -1.1610 1.00000
291 -1.1508 1.00000
292 -1.1084 1.00000
293 -1.0941 1.00000
294 -1.0934 1.00000
295 -1.0887 1.00000
296 -1.0804 1.00000
297 -1.0424 1.00000
298 -0.9326 1.00000
299 -0.9282 1.00000
300 -0.8857 1.00000
301 -0.8786 1.00000
302 -0.8658 1.00000
303 -0.8636 1.00000
304 -0.8293 1.00000
305 -0.8174 1.00000
306 -0.7993 1.00000
307 -0.7616 1.00000
308 -0.7522 1.00000
309 -0.7339 1.00000
310 -0.7061 1.00000
311 -0.6888 1.00000
312 -0.6829 1.00000
313 -0.6729 1.00000
314 -0.6357 1.00000
315 -0.6243 1.00000
316 -0.6200 1.00000
317 -0.5825 1.00000
318 -0.5707 1.00000
319 -0.5638 1.00000
320 -0.5483 1.00000
321 -0.5083 1.00000
322 -0.4987 1.00000
323 -0.4694 1.00000
324 -0.4656 1.00000
325 -0.4484 1.00000
326 -0.4426 1.00000
327 -0.4377 1.00000
328 -0.4272 1.00001
329 -0.4225 1.00002
330 -0.3935 1.00048
331 -0.3862 1.00096
332 -0.3787 1.00185
333 -0.3752 1.00246
334 -0.3741 1.00271
335 -0.3621 1.00657
336 -0.3466 1.01644
337 -0.2700 0.67917
338 -0.2508 0.36222
339 -0.2470 0.30237
340 -0.2429 0.24115
341 -0.1930 -0.03417
342 -0.1865 -0.02976
343 -0.1817 -0.02546
344 -0.1781 -0.02214
345 -0.1727 -0.01735
346 -0.1719 -0.01667
347 -0.1442 -0.00273
348 -0.1421 -0.00230
349 -0.0241 -0.00000
350 0.0174 -0.00000
351 0.0193 -0.00000
352 0.0452 -0.00000
353 0.0487 -0.00000
354 0.0748 -0.00000
355 0.0793 -0.00000
356 0.0903 -0.00000
357 0.2915 -0.00000
358 0.3962 -0.00000
359 0.4156 -0.00000
360 0.4197 -0.00000
361 0.5162 -0.00000
362 0.5581 -0.00000
363 0.5959 -0.00000
364 0.6095 -0.00000
365 0.6656 -0.00000
366 1.2318 0.00000
367 1.3535 0.00000
368 1.3611 0.00000
369 1.4452 0.00000
370 1.5182 0.00000
371 1.6221 0.00000
372 1.6468 0.00000
373 1.7227 0.00000
374 1.7272 0.00000
375 1.8291 0.00000
376 1.8703 0.00000
377 1.9497 0.00000
378 2.0653 0.00000
379 2.0741 0.00000
380 2.2436 0.00000
381 2.2544 0.00000
382 2.6892 0.00000
383 2.7232 0.00000
384 2.7456 0.00000
385 2.7894 0.00000
386 2.9517 0.00000
387 3.0297 0.00000
388 3.2708 0.00000
389 3.2747 0.00000
390 3.3103 0.00000
391 3.3296 0.00000
392 3.7062 0.00000
393 3.7770 0.00000
394 3.9001 0.00000
395 3.9332 0.00000
396 3.9931 0.00000
397 4.0536 0.00000
398 4.0753 0.00000
399 4.1941 0.00000
400 4.2211 0.00000
401 4.7406 0.00000
402 4.9977 0.00000
403 5.0048 0.00000
404 5.0483 0.00000
405 5.1719 0.00000
406 5.2194 0.00000
407 5.2981 0.00000
408 5.3752 0.00000
409 5.3868 0.00000
410 5.4125 0.00000
411 5.4577 0.00000
412 5.5484 0.00000
413 5.6311 0.00000
414 5.6894 0.00000
415 5.7250 0.00000
416 5.7876 0.00000
417 5.8586 0.00000
418 5.8882 0.00000
419 5.9256 0.00000
420 5.9364 0.00000
421 5.9391 0.00000
422 5.9590 0.00000
423 6.0009 0.00000
424 6.0265 0.00000
425 6.0449 0.00000
426 6.0821 0.00000
427 6.1786 0.00000
428 6.3116 0.00000
429 6.3810 0.00000
430 6.4846 0.00000
431 6.5527 0.00000
432 6.5892 0.00000
433 6.6549 0.00000
434 6.6719 0.00000
435 6.7063 0.00000
436 6.7300 0.00000
437 6.7444 0.00000
438 6.8027 0.00000
439 6.8127 0.00000
440 6.8669 0.00000
441 6.9088 0.00000
442 6.9336 0.00000
443 7.0340 0.00000
444 7.0925 0.00000
445 7.1419 0.00000
446 7.2088 0.00000
447 7.3068 0.00000
448 7.9261 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6926 1.00000
2 -21.4548 1.00000
3 -21.0516 1.00000
4 -20.3755 1.00000
5 -11.1860 1.00000
6 -10.4492 1.00000
7 -9.6177 1.00000
8 -8.9420 1.00000
9 -8.9348 1.00000
10 -8.3282 1.00000
11 -8.3272 1.00000
12 -8.2624 1.00000
13 -7.6291 1.00000
14 -7.4423 1.00000
15 -7.4374 1.00000
16 -7.3109 1.00000
17 -7.2697 1.00000
18 -7.1317 1.00000
19 -7.1073 1.00000
20 -7.1047 1.00000
21 -7.0979 1.00000
22 -7.0723 1.00000
23 -6.9275 1.00000
24 -6.9192 1.00000
25 -6.8930 1.00000
26 -6.8616 1.00000
27 -6.7632 1.00000
28 -6.7622 1.00000
29 -6.7245 1.00000
30 -6.6977 1.00000
31 -6.6965 1.00000
32 -6.5978 1.00000
33 -6.5911 1.00000
34 -6.5702 1.00000
35 -6.5368 1.00000
36 -6.4818 1.00000
37 -6.4805 1.00000
38 -6.4661 1.00000
39 -6.3770 1.00000
40 -6.3627 1.00000
41 -6.3616 1.00000
42 -6.3370 1.00000
43 -6.3341 1.00000
44 -6.2308 1.00000
45 -6.2245 1.00000
46 -6.2117 1.00000
47 -6.1755 1.00000
48 -6.1320 1.00000
49 -6.1145 1.00000
50 -6.0643 1.00000
51 -6.0519 1.00000
52 -6.0351 1.00000
53 -6.0229 1.00000
54 -6.0106 1.00000
55 -5.9980 1.00000
56 -5.9931 1.00000
57 -5.9793 1.00000
58 -5.9634 1.00000
59 -5.9610 1.00000
60 -5.9573 1.00000
61 -5.9464 1.00000
62 -5.9438 1.00000
63 -5.9417 1.00000
64 -5.8971 1.00000
65 -5.8661 1.00000
66 -5.8615 1.00000
67 -5.7930 1.00000
68 -5.7889 1.00000
69 -5.7303 1.00000
70 -5.7098 1.00000
71 -5.6899 1.00000
72 -5.6268 1.00000
73 -5.6118 1.00000
74 -5.6025 1.00000
75 -5.6008 1.00000
76 -5.5352 1.00000
77 -5.5324 1.00000
78 -5.4613 1.00000
79 -5.4114 1.00000
80 -5.3794 1.00000
81 -5.2956 1.00000
82 -5.2820 1.00000
83 -5.2370 1.00000
84 -5.2315 1.00000
85 -5.1883 1.00000
86 -5.1820 1.00000
87 -5.1514 1.00000
88 -5.0836 1.00000
89 -5.0766 1.00000
90 -5.0595 1.00000
91 -5.0546 1.00000
92 -5.0161 1.00000
93 -5.0129 1.00000
94 -4.9910 1.00000
95 -4.9843 1.00000
96 -4.9456 1.00000
97 -4.8941 1.00000
98 -4.8893 1.00000
99 -4.8352 1.00000
100 -4.8292 1.00000
101 -4.7855 1.00000
102 -4.7835 1.00000
103 -4.7609 1.00000
104 -4.7515 1.00000
105 -4.7504 1.00000
106 -4.7109 1.00000
107 -4.7088 1.00000
108 -4.6348 1.00000
109 -4.6305 1.00000
110 -4.6020 1.00000
111 -4.5957 1.00000
112 -4.5704 1.00000
113 -4.5628 1.00000
114 -4.5152 1.00000
115 -4.5119 1.00000
116 -4.4820 1.00000
117 -4.3842 1.00000
118 -4.3764 1.00000
119 -4.3741 1.00000
120 -4.3362 1.00000
121 -4.3310 1.00000
122 -4.2767 1.00000
123 -4.2670 1.00000
124 -4.2199 1.00000
125 -4.1833 1.00000
126 -4.1765 1.00000
127 -4.1706 1.00000
128 -4.1439 1.00000
129 -4.1388 1.00000
130 -4.1058 1.00000
131 -4.0814 1.00000
132 -4.0639 1.00000
133 -4.0616 1.00000
134 -4.0522 1.00000
135 -4.0453 1.00000
136 -4.0208 1.00000
137 -3.9955 1.00000
138 -3.9858 1.00000
139 -3.9731 1.00000
140 -3.9481 1.00000
141 -3.9417 1.00000
142 -3.9305 1.00000
143 -3.9003 1.00000
144 -3.8809 1.00000
145 -3.8523 1.00000
146 -3.8072 1.00000
147 -3.7749 1.00000
148 -3.7667 1.00000
149 -3.7623 1.00000
150 -3.7523 1.00000
151 -3.7450 1.00000
152 -3.7366 1.00000
153 -3.7165 1.00000
154 -3.6754 1.00000
155 -3.6719 1.00000
156 -3.6570 1.00000
157 -3.6332 1.00000
158 -3.6263 1.00000
159 -3.6072 1.00000
160 -3.5951 1.00000
161 -3.5620 1.00000
162 -3.5516 1.00000
163 -3.5474 1.00000
164 -3.5429 1.00000
165 -3.5297 1.00000
166 -3.5192 1.00000
167 -3.5037 1.00000
168 -3.4914 1.00000
169 -3.4859 1.00000
170 -3.4333 1.00000
171 -3.4307 1.00000
172 -3.4224 1.00000
173 -3.4044 1.00000
174 -3.3982 1.00000
175 -3.3877 1.00000
176 -3.3778 1.00000
177 -3.3650 1.00000
178 -3.3521 1.00000
179 -3.3482 1.00000
180 -3.3346 1.00000
181 -3.2999 1.00000
182 -3.2803 1.00000
183 -3.2656 1.00000
184 -3.2592 1.00000
185 -3.2467 1.00000
186 -3.2315 1.00000
187 -3.2181 1.00000
188 -3.2104 1.00000
189 -3.2034 1.00000
190 -3.1936 1.00000
191 -3.1894 1.00000
192 -3.1861 1.00000
193 -3.1765 1.00000
194 -3.1604 1.00000
195 -3.1533 1.00000
196 -3.1436 1.00000
197 -3.1069 1.00000
198 -3.0957 1.00000
199 -3.0853 1.00000
200 -2.9932 1.00000
201 -2.9836 1.00000
202 -2.9660 1.00000
203 -2.9065 1.00000
204 -2.8980 1.00000
205 -2.8886 1.00000
206 -2.8781 1.00000
207 -2.8655 1.00000
208 -2.8350 1.00000
209 -2.7976 1.00000
210 -2.7747 1.00000
211 -2.7694 1.00000
212 -2.7613 1.00000
213 -2.7557 1.00000
214 -2.7052 1.00000
215 -2.6174 1.00000
216 -2.6035 1.00000
217 -2.5978 1.00000
218 -2.5924 1.00000
219 -2.5881 1.00000
220 -2.5462 1.00000
221 -2.4518 1.00000
222 -2.4389 1.00000
223 -2.4357 1.00000
224 -2.4304 1.00000
225 -2.4275 1.00000
226 -2.4225 1.00000
227 -2.4177 1.00000
228 -2.4157 1.00000
229 -2.4047 1.00000
230 -2.3937 1.00000
231 -2.3730 1.00000
232 -2.3599 1.00000
233 -2.3513 1.00000
234 -2.3261 1.00000
235 -2.3174 1.00000
236 -2.3003 1.00000
237 -2.2732 1.00000
238 -2.2253 1.00000
239 -2.2201 1.00000
240 -2.2134 1.00000
241 -2.2087 1.00000
242 -2.1677 1.00000
243 -2.1532 1.00000
244 -2.1003 1.00000
245 -2.0604 1.00000
246 -2.0413 1.00000
247 -2.0158 1.00000
248 -2.0017 1.00000
249 -1.9832 1.00000
250 -1.9650 1.00000
251 -1.9497 1.00000
252 -1.9403 1.00000
253 -1.8636 1.00000
254 -1.8514 1.00000
255 -1.8343 1.00000
256 -1.8241 1.00000
257 -1.7645 1.00000
258 -1.7592 1.00000
259 -1.6726 1.00000
260 -1.6581 1.00000
261 -1.6517 1.00000
262 -1.6321 1.00000
263 -1.6205 1.00000
264 -1.6122 1.00000
265 -1.5993 1.00000
266 -1.5669 1.00000
267 -1.5473 1.00000
268 -1.4785 1.00000
269 -1.4695 1.00000
270 -1.4495 1.00000
271 -1.4422 1.00000
272 -1.4334 1.00000
273 -1.4268 1.00000
274 -1.3943 1.00000
275 -1.3896 1.00000
276 -1.3688 1.00000
277 -1.3619 1.00000
278 -1.3598 1.00000
279 -1.3538 1.00000
280 -1.3433 1.00000
281 -1.3220 1.00000
282 -1.3179 1.00000
283 -1.2941 1.00000
284 -1.2872 1.00000
285 -1.2588 1.00000
286 -1.2385 1.00000
287 -1.2295 1.00000
288 -1.2009 1.00000
289 -1.1947 1.00000
290 -1.1596 1.00000
291 -1.1510 1.00000
292 -1.1103 1.00000
293 -1.0937 1.00000
294 -1.0932 1.00000
295 -1.0839 1.00000
296 -1.0772 1.00000
297 -1.0551 1.00000
298 -0.9336 1.00000
299 -0.9258 1.00000
300 -0.8899 1.00000
301 -0.8786 1.00000
302 -0.8691 1.00000
303 -0.8565 1.00000
304 -0.8208 1.00000
305 -0.8173 1.00000
306 -0.7980 1.00000
307 -0.7606 1.00000
308 -0.7520 1.00000
309 -0.7367 1.00000
310 -0.6956 1.00000
311 -0.6903 1.00000
312 -0.6812 1.00000
313 -0.6697 1.00000
314 -0.6358 1.00000
315 -0.6231 1.00000
316 -0.6182 1.00000
317 -0.5841 1.00000
318 -0.5673 1.00000
319 -0.5656 1.00000
320 -0.5482 1.00000
321 -0.5081 1.00000
322 -0.4987 1.00000
323 -0.4735 1.00000
324 -0.4689 1.00000
325 -0.4450 1.00000
326 -0.4425 1.00000
327 -0.4369 1.00000
328 -0.4274 1.00001
329 -0.4189 1.00003
330 -0.3949 1.00042
331 -0.3873 1.00087
332 -0.3809 1.00153
333 -0.3768 1.00217
334 -0.3653 1.00524
335 -0.3599 1.00759
336 -0.3449 1.01782
337 -0.2704 0.68548
338 -0.2514 0.37209
339 -0.2474 0.30813
340 -0.2425 0.23519
341 -0.1940 -0.03465
342 -0.1869 -0.03008
343 -0.1828 -0.02649
344 -0.1778 -0.02188
345 -0.1764 -0.02059
346 -0.1705 -0.01557
347 -0.1442 -0.00272
348 -0.1416 -0.00221
349 -0.0134 -0.00000
350 0.0056 -0.00000
351 0.0182 -0.00000
352 0.0482 -0.00000
353 0.0496 -0.00000
354 0.0765 -0.00000
355 0.0814 -0.00000
356 0.0906 -0.00000
357 0.2866 -0.00000
358 0.3976 -0.00000
359 0.4168 -0.00000
360 0.4189 -0.00000
361 0.5279 -0.00000
362 0.5490 -0.00000
363 0.5998 -0.00000
364 0.6130 -0.00000
365 0.6693 -0.00000
366 1.2332 0.00000
367 1.3547 0.00000
368 1.3583 0.00000
369 1.4519 0.00000
370 1.5214 0.00000
371 1.6224 0.00000
372 1.6529 0.00000
373 1.7245 0.00000
374 1.7255 0.00000
375 1.8045 0.00000
376 1.8680 0.00000
377 1.9728 0.00000
378 2.0524 0.00000
379 2.0731 0.00000
380 2.2366 0.00000
381 2.2503 0.00000
382 2.6956 0.00000
383 2.7237 0.00000
384 2.7453 0.00000
385 2.7879 0.00000
386 2.9428 0.00000
387 3.0248 0.00000
388 3.2721 0.00000
389 3.2729 0.00000
390 3.2981 0.00000
391 3.3345 0.00000
392 3.7304 0.00000
393 3.7433 0.00000
394 3.9119 0.00000
395 3.9318 0.00000
396 3.9971 0.00000
397 4.0489 0.00000
398 4.0689 0.00000
399 4.2064 0.00000
400 4.2173 0.00000
401 4.7783 0.00000
402 4.9909 0.00000
403 5.0075 0.00000
404 5.0477 0.00000
405 5.1486 0.00000
406 5.2135 0.00000
407 5.3030 0.00000
408 5.3593 0.00000
409 5.3828 0.00000
410 5.4232 0.00000
411 5.4634 0.00000
412 5.4949 0.00000
413 5.6667 0.00000
414 5.6803 0.00000
415 5.7254 0.00000
416 5.7595 0.00000
417 5.8773 0.00000
418 5.9022 0.00000
419 5.9206 0.00000
420 5.9391 0.00000
421 5.9416 0.00000
422 5.9489 0.00000
423 5.9771 0.00000
424 6.0349 0.00000
425 6.0700 0.00000
426 6.0824 0.00000
427 6.2306 0.00000
428 6.2817 0.00000
429 6.4315 0.00000
430 6.5037 0.00000
431 6.5506 0.00000
432 6.5794 0.00000
433 6.6146 0.00000
434 6.6758 0.00000
435 6.6982 0.00000
436 6.7345 0.00000
437 6.7464 0.00000
438 6.7766 0.00000
439 6.8129 0.00000
440 6.8515 0.00000
441 6.9176 0.00000
442 6.9366 0.00000
443 7.0684 0.00000
444 7.1087 0.00000
445 7.1483 0.00000
446 7.1846 0.00000
447 7.2452 0.00000
448 8.0752 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6926 1.00000
2 -21.4548 1.00000
3 -21.0516 1.00000
4 -20.3755 1.00000
5 -11.1860 1.00000
6 -10.4492 1.00000
7 -9.6179 1.00000
8 -8.9544 1.00000
9 -8.9223 1.00000
10 -8.3280 1.00000
11 -8.3272 1.00000
12 -8.2622 1.00000
13 -7.6291 1.00000
14 -7.4397 1.00000
15 -7.4364 1.00000
16 -7.3214 1.00000
17 -7.2614 1.00000
18 -7.1356 1.00000
19 -7.1091 1.00000
20 -7.1034 1.00000
21 -7.1024 1.00000
22 -7.0669 1.00000
23 -6.9334 1.00000
24 -6.9195 1.00000
25 -6.8864 1.00000
26 -6.8643 1.00000
27 -6.7635 1.00000
28 -6.7617 1.00000
29 -6.7231 1.00000
30 -6.6960 1.00000
31 -6.6952 1.00000
32 -6.5993 1.00000
33 -6.5944 1.00000
34 -6.5678 1.00000
35 -6.5367 1.00000
36 -6.4826 1.00000
37 -6.4799 1.00000
38 -6.4641 1.00000
39 -6.3739 1.00000
40 -6.3657 1.00000
41 -6.3623 1.00000
42 -6.3385 1.00000
43 -6.3352 1.00000
44 -6.2309 1.00000
45 -6.2271 1.00000
46 -6.2074 1.00000
47 -6.1668 1.00000
48 -6.1341 1.00000
49 -6.1154 1.00000
50 -6.0522 1.00000
51 -6.0484 1.00000
52 -6.0434 1.00000
53 -6.0244 1.00000
54 -6.0153 1.00000
55 -6.0018 1.00000
56 -5.9803 1.00000
57 -5.9723 1.00000
58 -5.9659 1.00000
59 -5.9615 1.00000
60 -5.9587 1.00000
61 -5.9492 1.00000
62 -5.9449 1.00000
63 -5.9421 1.00000
64 -5.9175 1.00000
65 -5.8684 1.00000
66 -5.8493 1.00000
67 -5.7949 1.00000
68 -5.7874 1.00000
69 -5.7299 1.00000
70 -5.7129 1.00000
71 -5.6909 1.00000
72 -5.6228 1.00000
73 -5.6120 1.00000
74 -5.6033 1.00000
75 -5.5978 1.00000
76 -5.5366 1.00000
77 -5.5355 1.00000
78 -5.4598 1.00000
79 -5.4096 1.00000
80 -5.3812 1.00000
81 -5.2971 1.00000
82 -5.2822 1.00000
83 -5.2347 1.00000
84 -5.2233 1.00000
85 -5.1837 1.00000
86 -5.1809 1.00000
87 -5.1599 1.00000
88 -5.0830 1.00000
89 -5.0756 1.00000
90 -5.0628 1.00000
91 -5.0503 1.00000
92 -5.0187 1.00000
93 -5.0132 1.00000
94 -4.9877 1.00000
95 -4.9827 1.00000
96 -4.9572 1.00000
97 -4.8941 1.00000
98 -4.8869 1.00000
99 -4.8345 1.00000
100 -4.8232 1.00000
101 -4.7869 1.00000
102 -4.7821 1.00000
103 -4.7615 1.00000
104 -4.7511 1.00000
105 -4.7469 1.00000
106 -4.7177 1.00000
107 -4.7122 1.00000
108 -4.6333 1.00000
109 -4.6307 1.00000
110 -4.6044 1.00000
111 -4.5993 1.00000
112 -4.5709 1.00000
113 -4.5569 1.00000
114 -4.5155 1.00000
115 -4.5117 1.00000
116 -4.4807 1.00000
117 -4.3879 1.00000
118 -4.3795 1.00000
119 -4.3763 1.00000
120 -4.3396 1.00000
121 -4.3279 1.00000
122 -4.2896 1.00000
123 -4.2582 1.00000
124 -4.2105 1.00000
125 -4.1801 1.00000
126 -4.1742 1.00000
127 -4.1624 1.00000
128 -4.1452 1.00000
129 -4.1338 1.00000
130 -4.1033 1.00000
131 -4.0738 1.00000
132 -4.0669 1.00000
133 -4.0621 1.00000
134 -4.0537 1.00000
135 -4.0469 1.00000
136 -4.0017 1.00000
137 -3.9931 1.00000
138 -3.9868 1.00000
139 -3.9822 1.00000
140 -3.9542 1.00000
141 -3.9473 1.00000
142 -3.9374 1.00000
143 -3.9081 1.00000
144 -3.8894 1.00000
145 -3.8588 1.00000
146 -3.7914 1.00000
147 -3.7674 1.00000
148 -3.7639 1.00000
149 -3.7580 1.00000
150 -3.7488 1.00000
151 -3.7451 1.00000
152 -3.7285 1.00000
153 -3.7112 1.00000
154 -3.6742 1.00000
155 -3.6734 1.00000
156 -3.6555 1.00000
157 -3.6383 1.00000
158 -3.6357 1.00000
159 -3.6078 1.00000
160 -3.5987 1.00000
161 -3.5677 1.00000
162 -3.5613 1.00000
163 -3.5510 1.00000
164 -3.5456 1.00000
165 -3.5364 1.00000
166 -3.5195 1.00000
167 -3.5121 1.00000
168 -3.5034 1.00000
169 -3.4905 1.00000
170 -3.4384 1.00000
171 -3.4307 1.00000
172 -3.4251 1.00000
173 -3.4100 1.00000
174 -3.4000 1.00000
175 -3.3918 1.00000
176 -3.3803 1.00000
177 -3.3713 1.00000
178 -3.3576 1.00000
179 -3.3500 1.00000
180 -3.3397 1.00000
181 -3.3024 1.00000
182 -3.2774 1.00000
183 -3.2651 1.00000
184 -3.2602 1.00000
185 -3.2385 1.00000
186 -3.2305 1.00000
187 -3.2187 1.00000
188 -3.2103 1.00000
189 -3.1968 1.00000
190 -3.1920 1.00000
191 -3.1770 1.00000
192 -3.1749 1.00000
193 -3.1692 1.00000
194 -3.1607 1.00000
195 -3.1549 1.00000
196 -3.1398 1.00000
197 -3.1111 1.00000
198 -3.0848 1.00000
199 -3.0633 1.00000
200 -2.9928 1.00000
201 -2.9813 1.00000
202 -2.9705 1.00000
203 -2.9035 1.00000
204 -2.8988 1.00000
205 -2.8873 1.00000
206 -2.8790 1.00000
207 -2.8716 1.00000
208 -2.8334 1.00000
209 -2.7870 1.00000
210 -2.7793 1.00000
211 -2.7728 1.00000
212 -2.7662 1.00000
213 -2.7564 1.00000
214 -2.7214 1.00000
215 -2.6174 1.00000
216 -2.6054 1.00000
217 -2.5976 1.00000
218 -2.5932 1.00000
219 -2.5756 1.00000
220 -2.5519 1.00000
221 -2.4564 1.00000
222 -2.4402 1.00000
223 -2.4376 1.00000
224 -2.4295 1.00000
225 -2.4261 1.00000
226 -2.4239 1.00000
227 -2.4155 1.00000
228 -2.4096 1.00000
229 -2.4046 1.00000
230 -2.3979 1.00000
231 -2.3712 1.00000
232 -2.3592 1.00000
233 -2.3525 1.00000
234 -2.3211 1.00000
235 -2.3172 1.00000
236 -2.3000 1.00000
237 -2.2700 1.00000
238 -2.2304 1.00000
239 -2.2214 1.00000
240 -2.2123 1.00000
241 -2.1915 1.00000
242 -2.1664 1.00000
243 -2.1483 1.00000
244 -2.1185 1.00000
245 -2.0580 1.00000
246 -2.0441 1.00000
247 -2.0108 1.00000
248 -2.0038 1.00000
249 -1.9726 1.00000
250 -1.9625 1.00000
251 -1.9574 1.00000
252 -1.9421 1.00000
253 -1.8590 1.00000
254 -1.8564 1.00000
255 -1.8284 1.00000
256 -1.8257 1.00000
257 -1.7614 1.00000
258 -1.7589 1.00000
259 -1.6741 1.00000
260 -1.6611 1.00000
261 -1.6560 1.00000
262 -1.6290 1.00000
263 -1.6283 1.00000
264 -1.6104 1.00000
265 -1.5992 1.00000
266 -1.5677 1.00000
267 -1.5401 1.00000
268 -1.4787 1.00000
269 -1.4597 1.00000
270 -1.4537 1.00000
271 -1.4471 1.00000
272 -1.4367 1.00000
273 -1.4329 1.00000
274 -1.3928 1.00000
275 -1.3876 1.00000
276 -1.3701 1.00000
277 -1.3618 1.00000
278 -1.3584 1.00000
279 -1.3468 1.00000
280 -1.3455 1.00000
281 -1.3201 1.00000
282 -1.3163 1.00000
283 -1.2990 1.00000
284 -1.2822 1.00000
285 -1.2571 1.00000
286 -1.2418 1.00000
287 -1.2256 1.00000
288 -1.2091 1.00000
289 -1.1880 1.00000
290 -1.1579 1.00000
291 -1.1525 1.00000
292 -1.1053 1.00000
293 -1.0954 1.00000
294 -1.0915 1.00000
295 -1.0854 1.00000
296 -1.0755 1.00000
297 -1.0566 1.00000
298 -0.9299 1.00000
299 -0.9227 1.00000
300 -0.9101 1.00000
301 -0.8790 1.00000
302 -0.8713 1.00000
303 -0.8622 1.00000
304 -0.8200 1.00000
305 -0.8168 1.00000
306 -0.7960 1.00000
307 -0.7625 1.00000
308 -0.7513 1.00000
309 -0.7333 1.00000
310 -0.7016 1.00000
311 -0.6877 1.00000
312 -0.6856 1.00000
313 -0.6638 1.00000
314 -0.6358 1.00000
315 -0.6241 1.00000
316 -0.6211 1.00000
317 -0.5814 1.00000
318 -0.5692 1.00000
319 -0.5644 1.00000
320 -0.5513 1.00000
321 -0.5121 1.00000
322 -0.4962 1.00000
323 -0.4694 1.00000
324 -0.4672 1.00000
325 -0.4507 1.00000
326 -0.4421 1.00000
327 -0.4387 1.00000
328 -0.4288 1.00001
329 -0.4232 1.00002
330 -0.3914 1.00059
331 -0.3839 1.00118
332 -0.3799 1.00167
333 -0.3760 1.00232
334 -0.3686 1.00413
335 -0.3539 1.01101
336 -0.3438 1.01878
337 -0.2623 0.55502
338 -0.2487 0.32791
339 -0.2441 0.25797
340 -0.2379 0.17447
341 -0.1888 -0.03159
342 -0.1845 -0.02798
343 -0.1784 -0.02245
344 -0.1749 -0.01922
345 -0.1720 -0.01679
346 -0.1699 -0.01504
347 -0.1433 -0.00254
348 -0.1420 -0.00227
349 -0.0024 -0.00000
350 0.0126 -0.00000
351 0.0183 -0.00000
352 0.0409 -0.00000
353 0.0415 -0.00000
354 0.0715 -0.00000
355 0.0743 -0.00000
356 0.0905 -0.00000
357 0.2823 -0.00000
358 0.4031 -0.00000
359 0.4165 -0.00000
360 0.4188 -0.00000
361 0.5220 -0.00000
362 0.5470 -0.00000
363 0.6020 -0.00000
364 0.6065 -0.00000
365 0.6681 -0.00000
366 1.2302 0.00000
367 1.3545 0.00000
368 1.3607 0.00000
369 1.4403 0.00000
370 1.5148 0.00000
371 1.6196 0.00000
372 1.6665 0.00000
373 1.7218 0.00000
374 1.7256 0.00000
375 1.8094 0.00000
376 1.8779 0.00000
377 1.9809 0.00000
378 2.0487 0.00000
379 2.0664 0.00000
380 2.2335 0.00000
381 2.2470 0.00000
382 2.7003 0.00000
383 2.7301 0.00000
384 2.7490 0.00000
385 2.7711 0.00000
386 2.9253 0.00000
387 3.0352 0.00000
388 3.2720 0.00000
389 3.2765 0.00000
390 3.2958 0.00000
391 3.3341 0.00000
392 3.7206 0.00000
393 3.7638 0.00000
394 3.8979 0.00000
395 3.9377 0.00000
396 3.9917 0.00000
397 4.0448 0.00000
398 4.0589 0.00000
399 4.2086 0.00000
400 4.2226 0.00000
401 4.7511 0.00000
402 4.9957 0.00000
403 5.0067 0.00000
404 5.0719 0.00000
405 5.1462 0.00000
406 5.2262 0.00000
407 5.3151 0.00000
408 5.3696 0.00000
409 5.3897 0.00000
410 5.4126 0.00000
411 5.4330 0.00000
412 5.4673 0.00000
413 5.6659 0.00000
414 5.7111 0.00000
415 5.7536 0.00000
416 5.7979 0.00000
417 5.8515 0.00000
418 5.8915 0.00000
419 5.9052 0.00000
420 5.9354 0.00000
421 5.9448 0.00000
422 5.9503 0.00000
423 5.9696 0.00000
424 6.0009 0.00000
425 6.0524 0.00000
426 6.1050 0.00000
427 6.2155 0.00000
428 6.2799 0.00000
429 6.4596 0.00000
430 6.5018 0.00000
431 6.5585 0.00000
432 6.6029 0.00000
433 6.6345 0.00000
434 6.6723 0.00000
435 6.7070 0.00000
436 6.7277 0.00000
437 6.7419 0.00000
438 6.7703 0.00000
439 6.8301 0.00000
440 6.8649 0.00000
441 6.8970 0.00000
442 6.9139 0.00000
443 7.0043 0.00000
444 7.1028 0.00000
445 7.1553 0.00000
446 7.2268 0.00000
447 7.3102 0.00000
448 7.7351 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6927 1.00000
2 -21.4549 1.00000
3 -21.0517 1.00000
4 -20.3755 1.00000
5 -11.1860 1.00000
6 -10.4492 1.00000
7 -9.1610 1.00000
8 -9.1517 1.00000
9 -9.1491 1.00000
10 -8.9362 1.00000
11 -7.8333 1.00000
12 -7.8141 1.00000
13 -7.8080 1.00000
14 -7.4599 1.00000
15 -7.4546 1.00000
16 -7.4534 1.00000
17 -7.2335 1.00000
18 -6.9980 1.00000
19 -6.9859 1.00000
20 -6.9825 1.00000
21 -6.9787 1.00000
22 -6.9743 1.00000
23 -6.9702 1.00000
24 -6.9154 1.00000
25 -6.7112 1.00000
26 -6.7006 1.00000
27 -6.6875 1.00000
28 -6.6786 1.00000
29 -6.6765 1.00000
30 -6.6693 1.00000
31 -6.6216 1.00000
32 -6.6194 1.00000
33 -6.6176 1.00000
34 -6.6140 1.00000
35 -6.6123 1.00000
36 -6.6103 1.00000
37 -6.5411 1.00000
38 -6.4825 1.00000
39 -6.4775 1.00000
40 -6.4696 1.00000
41 -6.4656 1.00000
42 -6.4642 1.00000
43 -6.4607 1.00000
44 -6.4207 1.00000
45 -6.4168 1.00000
46 -6.4119 1.00000
47 -6.1800 1.00000
48 -6.1749 1.00000
49 -6.1717 1.00000
50 -6.1695 1.00000
51 -6.1677 1.00000
52 -6.1665 1.00000
53 -6.0581 1.00000
54 -6.0455 1.00000
55 -6.0420 1.00000
56 -6.0248 1.00000
57 -5.9921 1.00000
58 -5.9776 1.00000
59 -5.9747 1.00000
60 -5.9708 1.00000
61 -5.9664 1.00000
62 -5.8923 1.00000
63 -5.7190 1.00000
64 -5.6947 1.00000
65 -5.6898 1.00000
66 -5.6754 1.00000
67 -5.6723 1.00000
68 -5.6685 1.00000
69 -5.6659 1.00000
70 -5.6625 1.00000
71 -5.6546 1.00000
72 -5.6414 1.00000
73 -5.6297 1.00000
74 -5.6254 1.00000
75 -5.5537 1.00000
76 -5.5407 1.00000
77 -5.5292 1.00000
78 -5.5243 1.00000
79 -5.5229 1.00000
80 -5.5209 1.00000
81 -5.4444 1.00000
82 -5.4046 1.00000
83 -5.3996 1.00000
84 -5.3497 1.00000
85 -5.1904 1.00000
86 -5.1852 1.00000
87 -5.1740 1.00000
88 -5.0683 1.00000
89 -5.0610 1.00000
90 -5.0555 1.00000
91 -5.0516 1.00000
92 -5.0491 1.00000
93 -5.0409 1.00000
94 -5.0305 1.00000
95 -5.0292 1.00000
96 -5.0251 1.00000
97 -5.0129 1.00000
98 -5.0025 1.00000
99 -4.9075 1.00000
100 -4.9071 1.00000
101 -4.9036 1.00000
102 -4.7982 1.00000
103 -4.7209 1.00000
104 -4.7187 1.00000
105 -4.7057 1.00000
106 -4.7034 1.00000
107 -4.6982 1.00000
108 -4.6934 1.00000
109 -4.6834 1.00000
110 -4.5663 1.00000
111 -4.5560 1.00000
112 -4.5535 1.00000
113 -4.4646 1.00000
114 -4.4395 1.00000
115 -4.4336 1.00000
116 -4.3543 1.00000
117 -4.3454 1.00000
118 -4.3376 1.00000
119 -4.3343 1.00000
120 -4.3259 1.00000
121 -4.3202 1.00000
122 -4.3179 1.00000
123 -4.3165 1.00000
124 -4.3117 1.00000
125 -4.3077 1.00000
126 -4.3044 1.00000
127 -4.2978 1.00000
128 -4.1545 1.00000
129 -4.0823 1.00000
130 -4.0364 1.00000
131 -4.0237 1.00000
132 -4.0207 1.00000
133 -4.0025 1.00000
134 -3.9983 1.00000
135 -3.9955 1.00000
136 -3.9890 1.00000
137 -3.9456 1.00000
138 -3.9413 1.00000
139 -3.9180 1.00000
140 -3.8742 1.00000
141 -3.8645 1.00000
142 -3.8566 1.00000
143 -3.8483 1.00000
144 -3.8453 1.00000
145 -3.8412 1.00000
146 -3.8173 1.00000
147 -3.7627 1.00000
148 -3.7563 1.00000
149 -3.7506 1.00000
150 -3.7494 1.00000
151 -3.7459 1.00000
152 -3.7426 1.00000
153 -3.7354 1.00000
154 -3.7163 1.00000
155 -3.7039 1.00000
156 -3.6871 1.00000
157 -3.6848 1.00000
158 -3.6715 1.00000
159 -3.6560 1.00000
160 -3.6547 1.00000
161 -3.6269 1.00000
162 -3.6092 1.00000
163 -3.6017 1.00000
164 -3.5579 1.00000
165 -3.5433 1.00000
166 -3.5352 1.00000
167 -3.5054 1.00000
168 -3.4716 1.00000
169 -3.4677 1.00000
170 -3.4641 1.00000
171 -3.4618 1.00000
172 -3.4551 1.00000
173 -3.4505 1.00000
174 -3.4482 1.00000
175 -3.4435 1.00000
176 -3.4242 1.00000
177 -3.4171 1.00000
178 -3.4091 1.00000
179 -3.3977 1.00000
180 -3.3731 1.00000
181 -3.3712 1.00000
182 -3.3646 1.00000
183 -3.3213 1.00000
184 -3.3163 1.00000
185 -3.3079 1.00000
186 -3.2934 1.00000
187 -3.2845 1.00000
188 -3.2708 1.00000
189 -3.2374 1.00000
190 -3.2121 1.00000
191 -3.1907 1.00000
192 -3.1413 1.00000
193 -3.1391 1.00000
194 -3.1314 1.00000
195 -3.1260 1.00000
196 -3.0807 1.00000
197 -3.0284 1.00000
198 -3.0263 1.00000
199 -3.0206 1.00000
200 -3.0128 1.00000
201 -2.9952 1.00000
202 -2.9688 1.00000
203 -2.9466 1.00000
204 -2.9323 1.00000
205 -2.8889 1.00000
206 -2.8683 1.00000
207 -2.8419 1.00000
208 -2.8367 1.00000
209 -2.7831 1.00000
210 -2.7450 1.00000
211 -2.7286 1.00000
212 -2.7163 1.00000
213 -2.4788 1.00000
214 -2.4717 1.00000
215 -2.4634 1.00000
216 -2.4100 1.00000
217 -2.3897 1.00000
218 -2.3834 1.00000
219 -2.3818 1.00000
220 -2.3786 1.00000
221 -2.3756 1.00000
222 -2.3617 1.00000
223 -2.3452 1.00000
224 -2.3389 1.00000
225 -2.3356 1.00000
226 -2.2949 1.00000
227 -2.2871 1.00000
228 -2.2770 1.00000
229 -2.2634 1.00000
230 -2.2397 1.00000
231 -2.2311 1.00000
232 -2.2273 1.00000
233 -2.2228 1.00000
234 -2.2197 1.00000
235 -2.2119 1.00000
236 -2.1965 1.00000
237 -2.1845 1.00000
238 -2.1790 1.00000
239 -2.1137 1.00000
240 -2.1084 1.00000
241 -2.1024 1.00000
242 -2.0950 1.00000
243 -2.0834 1.00000
244 -2.0797 1.00000
245 -2.0711 1.00000
246 -2.0368 1.00000
247 -1.9858 1.00000
248 -1.9646 1.00000
249 -1.9593 1.00000
250 -1.9523 1.00000
251 -1.9492 1.00000
252 -1.9341 1.00000
253 -1.9288 1.00000
254 -1.9240 1.00000
255 -1.9121 1.00000
256 -1.9011 1.00000
257 -1.8758 1.00000
258 -1.8639 1.00000
259 -1.8595 1.00000
260 -1.8490 1.00000
261 -1.8091 1.00000
262 -1.6333 1.00000
263 -1.6110 1.00000
264 -1.5502 1.00000
265 -1.5199 1.00000
266 -1.5074 1.00000
267 -1.4936 1.00000
268 -1.4608 1.00000
269 -1.4560 1.00000
270 -1.4504 1.00000
271 -1.4452 1.00000
272 -1.4391 1.00000
273 -1.4236 1.00000
274 -1.3517 1.00000
275 -1.3391 1.00000
276 -1.3273 1.00000
277 -1.2490 1.00000
278 -1.2401 1.00000
279 -1.2386 1.00000
280 -1.2372 1.00000
281 -1.2343 1.00000
282 -1.2279 1.00000
283 -1.2206 1.00000
284 -1.2032 1.00000
285 -1.1779 1.00000
286 -1.1182 1.00000
287 -1.1062 1.00000
288 -1.0898 1.00000
289 -1.0832 1.00000
290 -1.0809 1.00000
291 -1.0765 1.00000
292 -1.0696 1.00000
293 -1.0677 1.00000
294 -1.0637 1.00000
295 -1.0598 1.00000
296 -1.0467 1.00000
297 -1.0385 1.00000
298 -1.0359 1.00000
299 -1.0295 1.00000
300 -1.0222 1.00000
301 -0.9746 1.00000
302 -0.9482 1.00000
303 -0.9179 1.00000
304 -0.8559 1.00000
305 -0.7868 1.00000
306 -0.7821 1.00000
307 -0.7773 1.00000
308 -0.7724 1.00000
309 -0.7628 1.00000
310 -0.7581 1.00000
311 -0.6704 1.00000
312 -0.6658 1.00000
313 -0.6625 1.00000
314 -0.5961 1.00000
315 -0.5891 1.00000
316 -0.5878 1.00000
317 -0.5842 1.00000
318 -0.5747 1.00000
319 -0.5672 1.00000
320 -0.5572 1.00000
321 -0.5540 1.00000
322 -0.5423 1.00000
323 -0.5012 1.00000
324 -0.4879 1.00000
325 -0.4858 1.00000
326 -0.4851 1.00000
327 -0.4793 1.00000
328 -0.4771 1.00000
329 -0.4464 1.00000
330 -0.4406 1.00000
331 -0.4379 1.00000
332 -0.4303 1.00001
333 -0.4296 1.00001
334 -0.4259 1.00001
335 -0.4192 1.00003
336 -0.4164 1.00004
337 -0.4121 1.00007
338 -0.4084 1.00010
339 -0.4042 1.00016
340 -0.3904 1.00065
341 -0.3821 1.00139
342 -0.3711 1.00342
343 -0.3167 1.03458
344 -0.1460 -0.00314
345 -0.1445 -0.00279
346 -0.1393 -0.00182
347 -0.1373 -0.00154
348 -0.1312 -0.00089
349 -0.1244 -0.00047
350 -0.0958 -0.00002
351 -0.0912 -0.00001
352 -0.0864 -0.00001
353 0.1900 -0.00000
354 0.1938 -0.00000
355 0.2022 -0.00000
356 0.2061 -0.00000
357 0.2098 -0.00000
358 0.2114 -0.00000
359 0.4211 -0.00000
360 0.4251 -0.00000
361 0.4323 -0.00000
362 0.4356 -0.00000
363 0.4382 -0.00000
364 0.4410 -0.00000
365 0.5402 -0.00000
366 0.5743 -0.00000
367 0.5881 -0.00000
368 0.9569 -0.00000
369 0.9877 -0.00000
370 1.0666 -0.00000
371 1.4379 0.00000
372 1.4663 0.00000
373 1.4776 0.00000
374 1.4817 0.00000
375 1.4995 0.00000
376 1.5601 0.00000
377 1.9549 0.00000
378 2.4822 0.00000
379 2.5365 0.00000
380 2.5748 0.00000
381 2.6395 0.00000
382 2.6884 0.00000
383 2.7384 0.00000
384 3.0426 0.00000
385 3.0458 0.00000
386 3.0546 0.00000
387 3.5134 0.00000
388 3.5236 0.00000
389 3.5295 0.00000
390 3.6770 0.00000
391 3.7543 0.00000
392 3.7669 0.00000
393 3.7754 0.00000
394 3.7994 0.00000
395 3.8459 0.00000
396 3.9792 0.00000
397 3.9962 0.00000
398 4.0199 0.00000
399 4.3884 0.00000
400 4.3934 0.00000
401 4.4159 0.00000
402 4.6418 0.00000
403 4.6851 0.00000
404 4.6976 0.00000
405 4.7607 0.00000
406 4.9953 0.00000
407 5.2115 0.00000
408 5.2754 0.00000
409 5.3329 0.00000
410 5.4379 0.00000
411 5.4769 0.00000
412 5.6076 0.00000
413 5.6998 0.00000
414 5.7281 0.00000
415 5.7446 0.00000
416 5.8091 0.00000
417 5.8348 0.00000
418 5.8476 0.00000
419 5.9223 0.00000
420 5.9741 0.00000
421 6.0041 0.00000
422 6.0502 0.00000
423 6.1447 0.00000
424 6.2868 0.00000
425 6.3462 0.00000
426 6.3908 0.00000
427 6.4025 0.00000
428 6.4138 0.00000
429 6.4153 0.00000
430 6.4384 0.00000
431 6.4788 0.00000
432 6.4962 0.00000
433 6.5666 0.00000
434 6.5976 0.00000
435 6.6165 0.00000
436 6.6523 0.00000
437 6.7309 0.00000
438 6.8139 0.00000
439 6.8577 0.00000
440 6.9208 0.00000
441 6.9574 0.00000
442 6.9976 0.00000
443 7.3652 0.00000
444 7.5164 0.00000
445 7.6008 0.00000
446 7.7632 0.00000
447 7.8776 0.00000
448 7.9164 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
-6.708 0.000 0.000 -0.012 0.000 -6.805 0.000 0.000
0.000 -6.590 -0.001 -0.000 -0.011 0.000 -6.690 -0.001
0.000 -0.001 -6.583 0.000 0.000 0.000 -0.001 -6.683
-0.012 -0.000 0.000 -6.592 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.708 0.000 -0.011 0.000
-6.805 0.000 0.000 -0.012 0.000 -6.885 0.000 0.000
0.000 -6.690 -0.001 -0.000 -0.011 0.000 -6.774 -0.000
0.000 -0.001 -6.683 0.000 0.000 0.000 -0.000 -6.767
-0.012 -0.000 0.000 -6.691 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.805 0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052
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
-6.708 0.000 0.000 -0.012 0.000 -6.805 0.000 0.000
0.000 -6.590 -0.001 -0.000 -0.011 0.000 -6.690 -0.001
0.000 -0.001 -6.583 0.000 0.000 0.000 -0.001 -6.683
-0.012 -0.000 0.000 -6.592 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.708 0.000 -0.011 0.000
-6.805 0.000 0.000 -0.012 0.000 -6.885 0.000 0.000
0.000 -6.690 -0.001 -0.000 -0.011 0.000 -6.774 -0.000
0.000 -0.001 -6.683 0.000 0.000 0.000 -0.000 -6.767
-0.012 -0.000 0.000 -6.691 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.000 0.000 -6.805 0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.000 -0.053 -0.000 0.000 0.000 0.000 -0.052
0.000 -0.002 0.000 0.000 0.001 0.000 -0.001 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.006
0.000 0.000 0.000 -0.002 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.001 -0.000 0.000 0.000
0.000 -0.000 -0.006 0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.146 -0.001 0.003 -0.230 0.003 -2.113 -0.000 -0.002 0.051 -0.002 -0.002 0.000 0.001 -0.001 -0.050 0.000
-0.001 4.036 -0.007 0.003 -0.222 -0.000 -2.223 0.003 -0.003 0.053 -0.004 0.001 -0.264 -0.001 -0.001 0.015
0.003 -0.007 4.330 0.007 -0.006 -0.002 0.003 -2.751 -0.005 0.005 0.858 -0.141 0.001 -0.326 -0.001 -0.000
-0.230 0.003 0.007 4.012 0.003 0.059 -0.003 -0.005 -2.211 -0.002 -0.001 -0.000 -0.000 -0.001 -0.265 0.000
0.003 -0.222 -0.006 0.003 3.150 -0.002 0.045 0.005 -0.002 -2.117 -0.005 0.001 -0.049 0.000 0.001 0.003
-2.113 -0.000 -0.002 0.059 -0.002 2.710 0.001 0.000 0.070 0.001 0.002 -0.000 -0.001 0.000 0.050 0.000
-0.000 -2.223 0.003 -0.003 0.045 0.001 2.243 0.000 0.002 0.075 0.002 -0.000 0.250 0.002 0.001 -0.017
-0.002 0.003 -2.751 -0.005 0.005 0.000 0.000 2.947 0.004 -0.004 -0.746 0.098 -0.000 0.379 0.001 0.000
0.051 -0.003 -0.005 -2.211 -0.002 0.070 0.002 0.004 2.238 0.002 0.002 -0.000 0.000 0.000 0.252 -0.000
-0.002 0.053 0.005 -0.002 -2.117 0.001 0.075 -0.004 0.002 2.715 0.004 -0.000 0.048 0.000 -0.001 -0.003
-0.002 -0.004 0.858 -0.001 -0.005 0.002 0.002 -0.746 0.002 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
0.000 0.001 -0.141 -0.000 0.001 -0.000 -0.000 0.098 -0.000 -0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.001 -0.264 0.001 -0.000 -0.049 -0.001 0.250 -0.000 0.000 0.048 0.001 -0.000 0.279 -0.000 0.000 -0.014
-0.001 -0.001 -0.326 -0.001 0.000 0.000 0.002 0.379 0.000 0.000 0.188 -0.068 -0.000 0.154 0.000 0.000
-0.050 -0.001 -0.001 -0.265 0.001 0.050 0.001 0.001 0.252 -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 0.008 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000
0.003 0.000 0.000 0.015 -0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 -0.000 -0.014 0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76662
E6 (eV) : -19.9725
E8 (eV) : -17.7941
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389926.14568389313.49627************ -362.99886 -136.68549 3.70660
Hartree400156.15122399631.98780************ -257.24392 -125.11314 39.39450
E(xc) -2991.25389 -2991.37210 -3009.96136 -0.39695 -0.19947 -0.05826
Local ************************808076.73312 604.75447 260.31573 -46.56977
n-local 308.62035 307.33294 241.62105 0.63508 2.22178 -1.57063
augment 3336.06602 3336.39572 3451.11007 0.27146 -0.88421 -0.14217
Kinetic 9862.89825 9856.69757 10169.26348 14.19178 -0.30550 4.89576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.73466 -39.66084 -26.74705 0.01827 0.00311 -0.01236
-------------------------------------------------------------------------------------
Total -66.35253 -65.96278 4.48193 -0.76867 -0.64718 -0.35632
in kB -34.37439 -34.17248 2.32189 -0.39822 -0.33528 -0.18460
external pressure = -22.07 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.906E+00 0.465E+00 0.287E+04 0.887E+00 -.444E+00 -.287E+04 0.189E-01 -.222E-01 -.102E+01 0.141E-03 0.327E-03 0.335E-02
-.148E+00 -.510E+00 0.288E+04 0.137E+00 0.520E+00 -.288E+04 0.140E-01 -.874E-02 -.998E+00 0.338E-03 -.594E-04 0.327E-02
0.790E-01 -.841E-01 0.287E+04 -.550E-01 0.107E+00 -.287E+04 -.221E-01 -.208E-01 -.102E+01 0.171E-03 0.622E-04 0.295E-02
0.113E+01 -.118E+01 0.287E+04 -.111E+01 0.120E+01 -.287E+04 -.198E-01 -.206E-01 -.103E+01 0.348E-04 -.369E-04 0.296E-02
0.873E+00 0.652E+00 0.287E+04 -.873E+00 -.670E+00 -.287E+04 -.623E-02 0.224E-01 -.103E+01 0.110E-04 0.241E-03 0.304E-02
0.340E+00 0.331E+00 0.287E+04 -.328E+00 -.332E+00 -.287E+04 -.120E-01 0.969E-03 -.109E+01 -.197E-03 -.103E-03 0.290E-02
-.813E+00 0.164E+01 0.287E+04 0.821E+00 -.163E+01 -.287E+04 -.685E-02 -.146E-01 -.105E+01 -.853E-04 0.343E-04 0.287E-02
0.103E+01 0.124E+00 0.287E+04 -.103E+01 -.123E+00 -.287E+04 0.835E-02 -.418E-04 -.104E+01 0.220E-03 -.979E-04 0.304E-02
0.202E+00 -.119E+01 0.287E+04 -.189E+00 0.121E+01 -.287E+04 -.156E-01 -.147E-01 -.104E+01 -.337E-03 -.393E-05 0.319E-02
0.481E-01 -.529E+00 0.287E+04 -.742E-01 0.548E+00 -.287E+04 0.233E-01 -.161E-01 -.103E+01 -.182E-03 0.274E-03 0.331E-02
-.125E+01 -.434E+00 0.287E+04 0.122E+01 0.436E+00 -.287E+04 0.226E-01 -.125E-02 -.102E+01 -.365E-04 -.377E-04 0.352E-02
0.694E+00 -.101E+01 0.288E+04 -.688E+00 0.103E+01 -.287E+04 -.563E-02 -.160E-01 -.104E+01 -.129E-03 -.124E-05 0.293E-02
-.104E+01 0.785E+00 0.287E+04 0.105E+01 -.792E+00 -.287E+04 -.125E-01 0.809E-02 -.106E+01 -.221E-03 -.205E-03 0.309E-02
-.541E+00 0.994E+00 0.287E+04 0.550E+00 -.986E+00 -.287E+04 -.272E-02 -.114E-01 -.104E+01 -.252E-04 -.201E-03 0.287E-02
-.480E+00 0.428E+00 0.287E+04 0.474E+00 -.448E+00 -.287E+04 0.779E-02 0.187E-01 -.992E+00 0.199E-03 -.196E-03 0.325E-02
0.644E+00 0.207E+00 0.288E+04 -.663E+00 -.215E+00 -.287E+04 0.183E-01 0.611E-02 -.101E+01 0.101E-03 0.623E-05 0.300E-02
0.518E+00 -.205E+01 0.107E+04 -.533E+00 0.206E+01 -.107E+04 0.135E-01 -.321E-02 -.372E+00 -.183E-04 0.442E-03 0.105E-01
-.246E+01 0.394E+00 0.107E+04 0.247E+01 -.374E+00 -.107E+04 0.291E-02 -.237E-01 -.405E+00 0.316E-03 0.613E-03 0.102E-01
-.331E+01 -.306E+01 0.107E+04 0.330E+01 0.308E+01 -.107E+04 0.115E-01 -.285E-01 -.387E+00 0.811E-03 0.347E-03 0.993E-02
0.467E+01 0.941E+00 0.107E+04 -.465E+01 -.926E+00 -.107E+04 -.221E-01 -.163E-01 -.365E+00 -.237E-03 0.490E-03 0.102E-01
-.253E+00 0.157E+01 0.106E+04 0.230E+00 -.156E+01 -.106E+04 0.276E-01 -.112E-01 -.353E+00 0.458E-03 -.348E-03 0.103E-01
0.387E+01 0.488E+01 0.106E+04 -.381E+01 -.487E+01 -.106E+04 -.523E-01 -.188E-01 -.413E+00 0.282E-03 -.303E-03 0.100E-01
0.222E+00 -.211E+01 0.107E+04 -.204E+00 0.214E+01 -.107E+04 -.976E-02 -.250E-01 -.341E+00 0.504E-03 -.314E-04 0.990E-02
0.150E+01 0.275E+01 0.106E+04 -.141E+01 -.271E+01 -.106E+04 -.106E+00 -.418E-01 -.457E+00 0.107E-03 0.726E-04 0.101E-01
-.458E+01 0.842E+00 0.107E+04 0.455E+01 -.793E+00 -.107E+04 0.344E-01 -.652E-01 -.420E+00 0.191E-03 -.284E-04 0.972E-02
-.316E+00 -.656E+01 0.107E+04 0.337E+00 0.654E+01 -.107E+04 -.236E-01 0.214E-01 -.388E+00 -.280E-04 0.220E-03 0.972E-02
0.226E+01 0.652E+00 0.108E+04 -.227E+01 -.665E+00 -.108E+04 0.254E-02 0.919E-02 -.345E+00 -.267E-03 -.171E-03 0.976E-02
0.300E+01 -.541E+01 0.107E+04 -.301E+01 0.538E+01 -.107E+04 0.891E-02 0.302E-01 -.361E+00 -.763E-03 0.330E-03 0.102E-01
-.379E+01 0.442E+01 0.107E+04 0.376E+01 -.440E+01 -.107E+04 0.245E-01 -.321E-01 -.405E+00 -.231E-03 -.318E-03 0.101E-01
-.242E+00 0.812E+00 0.106E+04 0.223E+00 -.807E+00 -.106E+04 0.219E-01 -.476E-02 -.412E+00 -.563E-03 -.450E-03 0.105E-01
-.114E+01 0.625E+01 0.107E+04 0.108E+01 -.625E+01 -.107E+04 0.716E-01 -.452E-02 -.386E+00 -.157E-03 -.721E-03 0.101E-01
0.200E+00 -.367E+01 0.106E+04 -.184E+00 0.359E+01 -.106E+04 -.221E-01 0.927E-01 -.471E+00 -.400E-03 -.142E-03 0.101E-01
0.130E+02 0.203E+02 -.745E+03 -.130E+02 -.202E+02 0.745E+03 -.743E-01 -.473E-01 0.191E+00 -.943E-05 -.670E-03 0.982E-02
0.180E+02 -.624E+01 -.737E+03 -.180E+02 0.624E+01 0.737E+03 0.365E-03 0.752E-03 0.289E+00 -.790E-03 0.432E-03 0.989E-02
0.122E+02 0.108E+02 -.772E+03 -.122E+02 -.108E+02 0.772E+03 -.343E-01 -.228E-01 0.272E+00 -.769E-04 0.193E-03 0.989E-02
0.140E+01 -.395E+01 -.764E+03 -.145E+01 0.393E+01 0.764E+03 0.614E-01 0.244E-01 0.413E+00 0.981E-04 0.726E-03 0.982E-02
0.289E+01 0.167E+02 -.774E+03 -.285E+01 -.166E+02 0.774E+03 -.522E-01 -.194E-01 0.390E+00 0.176E-03 -.756E-03 0.988E-02
-.484E+01 -.609E+01 -.776E+03 0.483E+01 0.609E+01 0.776E+03 0.753E-02 -.284E-02 0.438E+00 0.107E-02 0.199E-03 0.951E-02
0.402E+01 0.664E+01 -.775E+03 -.402E+01 -.669E+01 0.775E+03 -.351E-02 0.524E-01 0.421E+00 0.718E-03 -.723E-04 0.958E-02
0.714E+01 -.636E+01 -.769E+03 -.712E+01 0.642E+01 0.768E+03 -.146E-01 -.582E-01 0.419E+00 -.593E-03 0.287E-03 0.992E-02
-.193E+02 -.904E+01 -.753E+03 0.193E+02 0.900E+01 0.753E+03 0.648E-01 0.497E-01 0.302E+00 0.896E-03 0.131E-03 0.963E-02
-.113E+02 0.174E+02 -.744E+03 0.114E+02 -.174E+02 0.744E+03 -.608E-01 0.711E-02 0.353E+00 -.915E-05 -.811E-03 0.100E-01
-.111E+01 -.113E+02 -.723E+03 0.116E+01 0.113E+02 0.723E+03 -.713E-01 0.192E-01 0.147E+00 -.198E-03 -.162E-03 0.971E-02
-.128E+02 0.767E+01 -.769E+03 0.127E+02 -.772E+01 0.768E+03 0.512E-01 0.202E-01 0.432E+00 0.970E-04 0.822E-04 0.101E-01
-.709E+01 -.201E+02 -.759E+03 0.709E+01 0.201E+02 0.758E+03 0.602E-02 0.295E-01 0.432E+00 0.500E-03 0.323E-03 0.942E-02
-.220E+01 -.194E+01 -.778E+03 0.217E+01 0.195E+01 0.777E+03 0.361E-01 -.101E-01 0.429E+00 -.228E-03 0.192E-03 0.985E-02
0.497E+01 -.218E+02 -.764E+03 -.498E+01 0.217E+02 0.763E+03 0.145E-02 0.489E-01 0.278E+00 -.980E-03 0.383E-03 0.982E-02
-.483E+01 0.799E+01 -.777E+03 0.483E+01 -.796E+01 0.777E+03 0.214E-01 -.518E-01 0.398E+00 -.667E-03 -.484E-03 0.101E-01
0.181E+02 0.622E+02 -.240E+04 -.182E+02 -.630E+02 0.240E+04 0.718E-01 0.784E+00 0.201E+01 -.195E-04 -.722E-03 0.329E-02
0.305E+02 0.669E+02 -.260E+04 -.305E+02 -.671E+02 0.260E+04 -.314E-01 0.209E+00 0.101E+01 0.560E-03 -.313E-03 0.267E-02
0.789E+02 0.586E+02 -.250E+04 -.796E+02 -.596E+02 0.250E+04 0.587E+00 0.964E+00 0.250E+01 -.211E-03 -.429E-05 0.303E-02
-.149E+02 0.782E+02 -.259E+04 0.149E+02 -.782E+02 0.259E+04 -.608E-01 0.196E-03 0.817E+00 -.102E-03 -.646E-03 0.265E-02
0.293E+02 -.908E+02 -.245E+04 -.288E+02 0.918E+02 0.245E+04 -.481E+00 -.979E+00 0.207E+01 -.759E-03 0.182E-03 0.319E-02
0.104E+02 -.221E+02 -.262E+04 -.105E+02 0.222E+02 0.262E+04 0.943E-01 -.114E+00 0.888E+00 -.840E-03 0.200E-03 0.254E-02
0.516E+02 -.313E+02 -.257E+04 -.520E+02 0.315E+02 0.257E+04 0.404E+00 -.250E+00 0.117E+01 -.364E-03 0.563E-03 0.261E-02
0.760E+01 0.105E+02 -.264E+04 -.762E+01 -.104E+02 0.263E+04 0.120E-01 -.637E-01 0.100E+01 0.521E-03 0.562E-04 0.226E-02
0.146E+02 0.193E+02 -.264E+04 -.147E+02 -.195E+02 0.263E+04 0.435E-01 0.154E+00 0.102E+01 0.452E-04 0.305E-03 0.281E-02
-.406E+01 0.135E+02 -.262E+04 0.391E+01 -.135E+02 0.262E+04 0.179E+00 0.751E-02 0.102E+01 -.257E-04 0.270E-03 0.274E-02
-.307E+02 0.235E+02 -.262E+04 0.307E+02 -.235E+02 0.262E+04 0.414E-01 0.107E-01 0.975E+00 -.500E-03 -.246E-04 0.281E-02
-.905E+02 0.257E+02 -.253E+04 0.908E+02 -.259E+02 0.253E+04 -.237E+00 0.180E+00 0.677E+00 0.253E-03 -.446E-03 0.296E-02
-.146E+02 -.268E+02 -.263E+04 0.146E+02 0.268E+02 0.263E+04 -.680E-02 0.455E-01 0.948E+00 0.885E-03 0.226E-03 0.263E-02
-.464E+02 -.931E+02 -.248E+04 0.469E+02 0.935E+02 0.248E+04 -.441E+00 -.311E+00 -.394E-01 0.326E-03 -.182E-03 0.319E-02
-.357E+01 -.565E+02 -.262E+04 0.366E+01 0.566E+02 0.262E+04 -.994E-01 -.618E-01 0.904E+00 -.555E-03 0.383E-03 0.288E-02
-.428E+02 -.339E+02 -.261E+04 0.428E+02 0.339E+02 0.261E+04 0.107E+00 0.846E-01 0.905E+00 0.811E-03 0.183E-03 0.253E-02
-.371E+02 0.564E+02 -.259E+03 0.385E+02 -.585E+02 0.258E+03 -.127E+01 0.255E+01 0.397E+00 -.222E-04 -.483E-05 -.208E-03
-.553E+02 -.757E+02 -.278E+03 0.595E+02 0.812E+02 0.275E+03 -.395E+01 -.560E+01 0.259E+01 -.123E-04 -.587E-04 -.146E-03
-.326E+02 0.332E+02 -.318E+03 0.393E+02 -.366E+02 0.320E+03 -.688E+01 0.351E+01 -.250E+01 -.367E-05 -.435E-05 -.211E-03
0.171E+02 -.934E+02 -.329E+03 -.171E+02 0.101E+03 0.331E+03 -.111E+00 -.784E+01 -.211E+01 0.269E-05 -.523E-04 -.245E-03
-.121E+02 -.621E+02 -.167E+04 -.152E+02 0.525E+02 0.167E+04 0.271E+02 0.947E+01 0.285E+01 -.429E-04 -.274E-03 -.103E-02
0.173E+03 -.276E+01 -.184E+04 -.208E+03 -.190E+02 0.182E+04 0.341E+02 0.218E+02 0.175E+02 0.114E-03 -.922E-04 -.130E-02
-.211E+03 0.277E+03 -.167E+04 0.234E+03 -.317E+03 0.167E+04 -.223E+02 0.389E+02 -.122E+01 -.263E-03 0.163E-03 -.169E-02
0.253E+03 0.701E+01 -.167E+04 -.299E+03 -.117E+02 0.168E+04 0.469E+02 0.478E+01 -.145E+02 0.157E-03 -.106E-03 -.181E-02
-.158E+03 -.204E+03 -.172E+04 0.162E+03 0.214E+03 0.173E+04 -.448E+01 -.991E+01 -.745E+01 -.168E-03 -.189E-03 -.170E-02
-----------------------------------------------------------------------------------------------
-.693E+02 -.582E+02 0.338E+01 0.000E+00 0.114E-12 0.184E-10 0.693E+02 0.582E+02 -.379E+01 -.202E-03 -.591E-03 0.404E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00310 6.36649 0.02700 0.000465 -0.000289 -0.005901
9.61861 8.76611 0.02107 0.003349 0.001868 -0.004492
8.23401 6.36685 0.03010 0.002090 0.001866 -0.010861
6.84686 8.76663 0.02812 -0.001098 0.000572 -0.001363
12.39050 3.96463 0.03030 -0.005438 0.004889 -0.009407
11.00565 1.56411 0.03220 -0.000226 -0.000322 0.009686
9.61892 3.96605 0.02767 0.000829 -0.001358 0.003820
2.68951 1.56618 0.02664 0.006047 0.000617 -0.000251
15.16253 8.76649 0.03381 -0.003030 0.003271 -0.005562
13.77454 6.36637 0.02777 -0.003019 0.003648 -0.017995
12.38925 8.76626 0.02739 -0.000102 0.001180 -0.008671
5.46184 6.36605 0.02970 0.000497 0.003138 -0.020732
8.23268 1.56424 0.02964 0.001008 0.000591 0.004273
6.84775 3.96498 0.03112 0.005728 -0.003304 -0.013196
5.46014 1.56420 0.02966 0.001975 -0.001081 -0.006784
4.07487 3.96446 0.02877 -0.000601 -0.001148 -0.018054
12.38927 7.16298 2.32148 -0.002505 -0.000039 -0.006431
11.00307 4.76197 2.32383 0.005553 -0.002790 -0.007360
9.61899 7.16432 2.32404 0.010454 -0.003282 -0.004828
13.77736 4.76204 2.32224 -0.004780 -0.000458 -0.017961
11.00431 9.56352 2.32261 0.005373 -0.002230 0.005062
4.07882 2.36466 2.32754 0.006596 -0.005037 -0.000677
8.23474 9.56503 2.31734 0.009598 -0.000013 -0.003322
12.39626 2.36439 2.32885 -0.011169 -0.005489 -0.001903
8.23240 4.76287 2.32621 0.010051 -0.015652 -0.017997
6.84726 7.16151 2.32482 -0.002375 0.000926 -0.021707
5.46127 4.76159 2.32196 -0.002333 -0.003645 -0.032921
15.16219 7.16065 2.32269 -0.001531 0.001330 -0.012300
9.61948 2.36285 2.32561 -0.002730 -0.007414 0.004621
13.77519 9.56501 2.32652 0.001583 -0.000507 0.002354
6.84556 2.36311 2.32682 0.014346 -0.005479 0.002299
16.54907 9.55939 2.33088 -0.006327 0.009758 0.005324
5.46533 3.15747 4.58481 -0.024034 -0.018838 -0.069300
4.07246 5.55810 4.56697 -0.006514 -0.002527 -0.056393
2.69072 3.15652 4.58808 -0.018652 -0.005632 -0.035066
12.38332 5.55461 4.57404 0.007029 0.002248 -0.006315
6.85101 0.76102 4.58716 -0.017375 -0.013984 -0.011954
11.00444 7.95801 4.57979 0.002266 -0.000300 -0.000764
4.07583 0.75586 4.57942 -0.001389 0.002922 0.002318
13.77609 7.96518 4.57487 0.001407 0.000127 -0.004662
9.61865 5.55091 4.58614 0.031435 0.008891 -0.070970
8.24065 3.15223 4.58539 0.016900 -0.016062 -0.061206
6.85370 5.55510 4.57440 -0.017780 0.018736 -0.102455
11.00303 3.15554 4.58454 0.032407 -0.029158 -0.028458
8.23296 7.96308 4.57457 0.002847 0.064443 -0.069850
1.30182 0.75859 4.57978 0.009701 -0.001991 0.015772
5.46206 7.95937 4.58523 -0.003139 0.017857 -0.031928
9.61732 0.76044 4.58812 0.016886 -0.016193 -0.002008
6.85276 3.93363 6.84645 -0.027828 0.019064 -0.155636
5.45904 1.54012 6.88007 -0.007014 -0.002960 0.031113
4.05710 3.94652 6.85283 -0.029016 0.000202 -0.025557
8.23610 1.54826 6.90606 -0.004298 -0.013251 -0.087010
5.46836 6.36394 6.83197 -0.017589 0.029232 -0.046964
15.15602 8.75979 6.88437 0.010487 -0.016566 0.017561
13.75342 6.36488 6.84351 0.002259 -0.000134 -0.006012
12.38663 8.75700 6.87829 -0.003291 -0.012834 0.026066
2.68508 1.54288 6.87881 -0.007133 0.010992 0.017448
12.37798 3.95064 6.88055 0.029386 0.005462 0.013038
11.00294 1.54986 6.88132 0.008947 -0.008826 0.039544
9.62829 3.94223 6.89698 0.048621 0.021782 -0.201040
9.61956 8.75188 6.87903 0.017384 0.043918 0.016537
8.25304 6.37500 6.85503 0.014670 0.044380 -0.095379
6.85267 8.75855 6.88160 -0.013652 0.023789 0.015675
10.99911 6.34833 6.88227 0.031907 0.028601 0.020942
8.22253 3.77815 9.60017 0.110589 0.423215 -0.288850
8.20750 5.51183 8.93500 0.213457 -0.091604 -0.521019
5.55546 4.75766 9.47519 -0.180797 0.130688 0.070237
4.75222 6.09961 9.42814 -0.105680 -0.150226 0.077055
7.65727 4.75957 9.29370 -0.285123 -0.163165 -0.147055
4.71132 5.15590 9.16751 0.056197 0.068671 0.305168
8.48441 3.39170 10.86155 0.325821 -0.629798 0.130962
6.37785 4.53110 11.58023 0.717848 0.118261 -0.068427
7.78696 4.69132 11.19935 -0.976425 0.136449 1.608077
-----------------------------------------------------------------------------------
total drift: -0.000168 -0.000276 -0.004596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.8216618582 eV
energy without entropy= -453.8203412816 energy(sigma->0) = -453.82122167
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.213 7.203 7.792
7 0.375 0.213 7.202 7.791
8 0.375 0.214 7.202 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.198 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.273 7.196 7.835
25 0.366 0.273 7.198 7.837
26 0.366 0.273 7.198 7.837
27 0.366 0.274 7.199 7.838
28 0.366 0.274 7.198 7.837
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.196 7.835
31 0.365 0.273 7.198 7.836
32 0.366 0.273 7.196 7.834
33 0.366 0.276 7.194 7.836
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.193 7.834
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.197 7.837
41 0.366 0.273 7.199 7.838
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.200 7.842
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.202 7.840
46 0.366 0.273 7.198 7.837
47 0.366 0.275 7.193 7.835
48 0.365 0.273 7.198 7.837
49 0.368 0.216 7.222 7.807
50 0.375 0.214 7.206 7.794
51 0.363 0.212 7.212 7.787
52 0.375 0.214 7.205 7.793
53 0.367 0.218 7.215 7.800
54 0.375 0.214 7.205 7.794
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.201 7.793
57 0.375 0.214 7.203 7.793
58 0.375 0.214 7.204 7.794
59 0.376 0.216 7.201 7.793
60 0.376 0.215 7.214 7.805
61 0.377 0.217 7.200 7.794
62 0.384 0.225 7.221 7.829
63 0.375 0.215 7.204 7.794
64 0.376 0.217 7.202 7.795
65 0.982 0.752 0.347 2.081
66 1.136 0.648 0.339 2.123
67 1.160 0.638 0.349 2.147
68 1.169 0.624 0.348 2.140
69 0.152 0.633 0.000 0.785
70 0.148 0.638 0.000 0.786
71 0.153 0.629 0.000 0.782
72 0.154 0.623 0.000 0.777
73 0.524 0.681 0.102 1.307
--------------------------------------------------
tot 29.27 21.50 462.36 513.13
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 0.000
66 -0.000 0.000 0.000 0.000
67 0.000 0.000 -0.000 0.000
68 0.000 0.000 -0.000 0.000
69 0.000 0.000 0.000 0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6052.155
User time (sec): 4861.727
System time (sec): 1190.427
Elapsed time (sec): 6064.964
Maximum memory used (kb): 215584.
Average memory used (kb): N/A
Minor page faults: 151303
Major page faults: 0
Voluntary context switches: 3451