iterations/neb2_max2_image04_iter5_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 16:48:16
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 5 2.77 2 2.77 4 2.77 23 2.80 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 44 2.78
19 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.77 23 2.77 22 2.77 20 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 31 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 24 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 21 2.77 48 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 30 2.77 23 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 49 2.77 34 2.78 27 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 53 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 44 2.77 22 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 22 2.77 38 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 25 2.76 36 2.76 62 2.77 19 2.77 42 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
33 2.78 43 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.829 0.328 0.158- 29 2.76 46 2.76 42 2.76 24 2.77 35 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 62 2.77 38 2.77 47 2.77
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.77 34 2.77 32 2.77 45 2.77 40 2.77 53 2.77 48 2.78 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80
62 2.81
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 49 2.78 63 2.78 51 2.79 55 2.79 62 2.79 34 2.80
43 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 66 2.72 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.79 44 2.80
42 2.80 41 2.82
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.19 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 43 2.79 60 2.79
53 2.79 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.564 0.377 0.333- 71 1.05 73 1.95 66 1.99
66 0.470 0.562 0.302- 69 1.14 65 1.99 62 2.19 60 2.72
67 0.245 0.509 0.331- 70 0.99 68 1.56
68 0.101 0.645 0.330- 70 0.98 67 1.56
69 0.416 0.536 0.331- 66 1.14
70 0.151 0.552 0.317- 68 0.98 67 0.99
71 0.596 0.342 0.367- 65 1.05
72 0.348 0.458 0.397-
73 0.466 0.479 0.389- 65 1.95
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660850910 0.662973920 0.000649970
0.411054260 0.913035310 0.000564720
0.410983940 0.663079840 0.000609510
0.160827940 0.913059360 0.000888400
0.910845310 0.412891370 0.000692580
0.911138950 0.162719580 0.001050310
0.661053110 0.412875500 0.000722900
0.160990040 0.163017200 0.000681720
0.910922000 0.913003740 0.001083400
0.910647750 0.663146800 0.000563910
0.660823380 0.912971000 0.000814110
0.160885990 0.663047650 0.000530330
0.661034340 0.162753170 0.000899420
0.411136620 0.412823590 0.000661290
0.411080010 0.162777300 0.000826680
0.160969770 0.412868470 0.000490680
0.744441080 0.745789130 0.079730220
0.744685650 0.495488450 0.079714300
0.494446850 0.746123950 0.079598710
0.994518990 0.495756810 0.079402900
0.494561540 0.995775570 0.079944880
0.244687580 0.245905360 0.079717870
0.244562130 0.996203550 0.079644740
0.994975600 0.245553410 0.079896090
0.494509760 0.495809830 0.079546910
0.244373000 0.745791550 0.079643420
0.244490700 0.495694650 0.079361890
0.994639190 0.745591020 0.079749390
0.744895600 0.245377370 0.079898880
0.744480800 0.995707710 0.080063280
0.494587410 0.245672250 0.079831800
0.994954010 0.995083970 0.080350180
0.328363850 0.328241950 0.157231170
0.077840750 0.578324170 0.156756050
0.077816110 0.328285580 0.157338720
0.827905000 0.578098370 0.157169890
0.578145340 0.078755980 0.157800900
0.578024370 0.828666790 0.157584930
0.327857100 0.078900900 0.157627450
0.827733040 0.829156710 0.157513940
0.578525100 0.578319950 0.157114630
0.578992790 0.328218150 0.157276750
0.328036940 0.578520590 0.156854420
0.828556720 0.327811000 0.157575000
0.327422090 0.829932170 0.157011570
0.077919330 0.078522170 0.157785010
0.078458240 0.827820430 0.158058140
0.828341740 0.078332380 0.157953000
0.412681360 0.409857280 0.235407110
0.411751000 0.160750300 0.236855160
0.160665470 0.409835750 0.235286660
0.661757380 0.161213050 0.237067370
0.161428390 0.660766010 0.235942510
0.910907180 0.911675430 0.237156170
0.909303220 0.662149690 0.235450190
0.660998510 0.911859490 0.236930390
0.161277570 0.160781540 0.236844350
0.910743880 0.411281710 0.236605280
0.911311490 0.161305690 0.237086660
0.662062110 0.411130020 0.236723350
0.411350200 0.911844970 0.236699210
0.411866430 0.663306580 0.234858270
0.161593390 0.911774820 0.236876320
0.661314620 0.661631100 0.236613150
0.564447400 0.377463250 0.333289530
0.469526420 0.562152090 0.302290450
0.245321020 0.509212180 0.330687200
0.101031090 0.645255980 0.330234830
0.415580940 0.536455470 0.330832590
0.150757570 0.551580520 0.317179970
0.595520200 0.342016230 0.366965610
0.347898710 0.458001010 0.396786070
0.466075880 0.478743600 0.388636030
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66085091 0.66297392 0.00064997
0.41105426 0.91303531 0.00056472
0.41098394 0.66307984 0.00060951
0.16082794 0.91305936 0.00088840
0.91084531 0.41289137 0.00069258
0.91113895 0.16271958 0.00105031
0.66105311 0.41287550 0.00072290
0.16099004 0.16301720 0.00068172
0.91092200 0.91300374 0.00108340
0.91064775 0.66314680 0.00056391
0.66082338 0.91297100 0.00081411
0.16088599 0.66304765 0.00053033
0.66103434 0.16275317 0.00089942
0.41113662 0.41282359 0.00066129
0.41108001 0.16277730 0.00082668
0.16096977 0.41286847 0.00049068
0.74444108 0.74578913 0.07973022
0.74468565 0.49548845 0.07971430
0.49444685 0.74612395 0.07959871
0.99451899 0.49575681 0.07940290
0.49456154 0.99577557 0.07994488
0.24468758 0.24590536 0.07971787
0.24456213 0.99620355 0.07964474
0.99497560 0.24555341 0.07989609
0.49450976 0.49580983 0.07954691
0.24437300 0.74579155 0.07964342
0.24449070 0.49569465 0.07936189
0.99463919 0.74559102 0.07974939
0.74489560 0.24537737 0.07989888
0.74448080 0.99570771 0.08006328
0.49458741 0.24567225 0.07983180
0.99495401 0.99508397 0.08035018
0.32836385 0.32824195 0.15723117
0.07784075 0.57832417 0.15675605
0.07781611 0.32828558 0.15733872
0.82790500 0.57809837 0.15716989
0.57814534 0.07875598 0.15780090
0.57802437 0.82866679 0.15758493
0.32785710 0.07890090 0.15762745
0.82773304 0.82915671 0.15751394
0.57852510 0.57831995 0.15711463
0.57899279 0.32821815 0.15727675
0.32803694 0.57852059 0.15685442
0.82855672 0.32781100 0.15757500
0.32742209 0.82993217 0.15701157
0.07791933 0.07852217 0.15778501
0.07845824 0.82782043 0.15805814
0.82834174 0.07833238 0.15795300
0.41268136 0.40985728 0.23540711
0.41175100 0.16075030 0.23685516
0.16066547 0.40983575 0.23528666
0.66175738 0.16121305 0.23706737
0.16142839 0.66076601 0.23594251
0.91090718 0.91167543 0.23715617
0.90930322 0.66214969 0.23545019
0.66099851 0.91185949 0.23693039
0.16127757 0.16078154 0.23684435
0.91074388 0.41128171 0.23660528
0.91131149 0.16130569 0.23708666
0.66206211 0.41113002 0.23672335
0.41135020 0.91184497 0.23669921
0.41186643 0.66330658 0.23485827
0.16159339 0.91177482 0.23687632
0.66131462 0.66163110 0.23661315
0.56444740 0.37746325 0.33328953
0.46952642 0.56215209 0.30229045
0.24532102 0.50921218 0.33068720
0.10103109 0.64525598 0.33023483
0.41558094 0.53645547 0.33083259
0.15075757 0.55158052 0.31717997
0.59552020 0.34201623 0.36696561
0.34789871 0.45800101 0.39678607
0.46607588 0.47874360 0.38863603
position of ions in cartesian coordinates (Angst):
11.00194937 6.36556816 0.01888320
9.61868175 8.76654167 0.01640648
8.23228670 6.36658515 0.01770774
6.84458116 8.76677259 0.02581016
12.38729212 3.96439148 0.02012112
11.00373311 1.56235795 0.03051404
9.61778329 3.96423910 0.02100199
2.68855784 1.56521556 0.01980561
15.16048983 8.76623855 0.03147538
13.77238002 6.36722807 0.01638295
12.38749022 8.76592420 0.02365186
5.45929757 6.36627608 0.01540737
8.23103479 1.56268047 0.02613032
6.84669667 3.96374068 0.01921207
5.45995017 1.56291215 0.02401705
4.07337089 3.96417160 0.01425544
12.38778703 7.16072140 2.31635522
11.00296948 4.75745034 2.31589271
9.61798234 7.16393619 2.31253454
13.77433410 4.76002701 2.30684578
11.00318493 9.56097528 2.32259161
4.07599029 2.36106924 2.31599642
8.23383924 9.56508455 2.31387182
12.39240669 2.35768998 2.32117414
8.23107624 4.76053608 2.31102962
6.84359621 7.16074464 2.31383347
5.45850171 4.75943018 2.30565434
15.16060996 7.15881924 2.31691215
9.61881914 2.35599973 2.32125520
13.77363832 9.56032372 2.32603142
6.84531221 2.35883103 2.31930636
16.54715180 9.55433486 2.33436655
5.46012933 3.15162700 4.56794477
4.06892310 5.55280051 4.55414139
2.68257373 3.15204591 4.57106935
12.38355788 5.55063248 4.56616444
6.84641869 0.75617840 4.58449680
11.00216988 7.95647426 4.57822235
4.07230163 0.75756986 4.57945766
13.77338050 7.96117825 4.57615992
9.61993647 5.55275999 4.56455900
8.23869511 3.15139848 4.56926898
6.84391180 5.55468645 4.55699927
11.00332815 3.14748922 4.57793386
8.23078231 7.96862386 4.56156486
1.29916738 0.75393347 4.58403516
5.45883896 7.94834791 4.59197024
9.61797267 0.75211119 4.58891567
6.84737946 3.93525955 6.83914440
5.45615280 1.54344984 6.88121375
4.05318542 3.93505283 6.83564504
8.23051349 1.54789295 6.88737896
5.45266295 6.34436883 6.85469907
15.15296210 8.75348473 6.88995882
13.75194593 6.35765428 6.84039598
12.38327027 8.75525199 6.88339936
2.67935239 1.54374979 6.88089969
12.37724451 3.94893627 6.87395413
10.99780821 1.54878244 6.88793938
9.61929399 3.94747981 6.87738435
9.61536421 8.75511258 6.87668303
8.24332770 6.36876221 6.82319928
6.84594684 8.75443903 6.88182850
10.99964662 6.35267502 6.87418278
8.35041955 3.62422710 9.68286482
8.32185341 5.39752370 8.78226677
5.54264112 4.88921923 9.60726086
4.69706513 6.19544871 9.59411842
7.58131743 5.15079667 9.61148479
4.72909245 5.29602039 9.21484324
8.49842179 3.28388125 10.66123618
6.39602309 4.39751332 11.52759248
7.82122691 4.59667405 11.29081415
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4225206E+04 (-0.2538305E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14370.674761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007281 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959929
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -404241.38647952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72851258
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00086726
eigenvalues EBANDS = 2478.11583245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.20559558 eV
energy without entropy = 4225.20646284 energy(sigma->0) = 4225.20588467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4328095E+04 (-0.3925812E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14370.674761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007281 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959929
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -404241.38647952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72851258
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00248917
eigenvalues EBANDS = -1849.98229169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.88917213 eV
energy without entropy = -102.89166130 energy(sigma->0) = -102.89000186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3230602E+03 (-0.3024747E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14370.674761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007281 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959929
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -404241.38647952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72851258
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00682687
eigenvalues EBANDS = -2173.04680805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.94935079 eV
energy without entropy = -425.95617767 energy(sigma->0) = -425.95162642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8587257E+01 (-0.8483412E+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 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14370.674761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007281 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959929
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -404241.38647952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72851258
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01014472
eigenvalues EBANDS = -2181.63738285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.53660775 eV
energy without entropy = -434.54675247 energy(sigma->0) = -434.53998932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2996855E+00 (-0.2987672E+00)
number of electron 674.0000009 magnetization 69.7829550
augmentation part 188.6419868 magnetization 54.6336070
DIPCOR: dipole corrections for dipol
direction 3 min pos 236,
dipolmoment 0.000000 0.000000 -0.000342 electrons x Angstroem
Tr[quadrupol] -14370.674761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.007281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98784E+01 rms(broyden)= 0.98780E+01
rms(prec ) = 0.99477E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65959929
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -404241.38647952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.72851258
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01019332
eigenvalues EBANDS = -2181.93711690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83629320 eV
energy without entropy = -434.84648652 energy(sigma->0) = -434.83969097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9682
total energy-change (2. order) : 0.5706151E+02 (-0.1148806E+02)
number of electron 674.0000010 magnetization 66.5914673
augmentation part 198.5237236 magnetization 48.0681525
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.191678 electrons x Angstroem
Tr[quadrupol] -14361.316645
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001075 eV
added-field ion interaction 1.069730 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68037E+01 rms(broyden)= 0.68035E+01
rms(prec ) = 0.70345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
1.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72097375
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403505.66333578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.93535190
PAW double counting = 52003.69683235 -50294.91110941
entropy T*S EENTRO = 0.00073409
eigenvalues EBANDS = -2779.79130122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.77477997 eV
energy without entropy = -377.77551406 energy(sigma->0) = -377.77502467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10184
total energy-change (2. order) :-0.1624954E+03 (-0.1923271E+02)
number of electron 674.0000009 magnetization 63.9907052
augmentation part 192.6742724 magnetization 50.2867025
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.761140 electrons x Angstroem
Tr[quadrupol] -14381.274944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.223036 eV
added-field ion interaction -48.362288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97259E+01 rms(broyden)= 0.97256E+01
rms(prec ) = 0.11568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8454
1.3718 0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.06699434
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -404273.92016797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50761837
PAW double counting = 56880.37898281 -55215.74207804
entropy T*S EENTRO = 0.00063135
eigenvalues EBANDS = -2066.79923336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -540.27017816 eV
energy without entropy = -540.27080951 energy(sigma->0) = -540.27038861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) : 0.5359485E+02 (-0.9563106E+01)
number of electron 674.0000010 magnetization 62.5374577
augmentation part 198.5928079 magnetization 48.6432752
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.964928 electrons x Angstroem
Tr[quadrupol] -14377.597823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.257174 eV
added-field ion interaction 87.316482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79671E+01 rms(broyden)= 0.79663E+01
rms(prec ) = 0.10056E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
1.6138 0.4506 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.71162660
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403806.92345355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.47687797
PAW double counting = 59750.65374027 -58119.02802276
entropy T*S EENTRO = -0.01320540
eigenvalues EBANDS = -2585.78996277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -486.67532531 eV
energy without entropy = -486.66211991 energy(sigma->0) = -486.67092351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.7018665E+02 (-0.4179615E+01)
number of electron 674.0000010 magnetization 60.3261420
augmentation part 201.1880808 magnetization 50.4205711
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.590097 electrons x Angstroem
Tr[quadrupol] -14365.366496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.073968 eV
added-field ion interaction -51.572245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55391E+01 rms(broyden)= 0.55383E+01
rms(prec ) = 0.76783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7817
1.9495 0.7272 0.3183 0.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.00610493
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403588.43193493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.14313840
PAW double counting = 60827.17233098 -59207.49067610
entropy T*S EENTRO = 0.01958155
eigenvalues EBANDS = -2584.14429888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48867971 eV
energy without entropy = -416.50826127 energy(sigma->0) = -416.49520690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10471
total energy-change (2. order) : 0.6569716E+01 (-0.4761231E+01)
number of electron 674.0000010 magnetization 58.0385418
augmentation part 200.3647384 magnetization 41.6599883
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.279266 electrons x Angstroem
Tr[quadrupol] -14380.269936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.047876 eV
added-field ion interaction 41.490926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50977E+01 rms(broyden)= 0.50974E+01
rms(prec ) = 0.63308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
2.2011 0.8215 0.3624 0.2620 0.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.09536845
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403872.18758738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.03591963
PAW double counting = 61625.58090487 -60010.91501435
entropy T*S EENTRO = 0.00428765
eigenvalues EBANDS = -2381.76991719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91896396 eV
energy without entropy = -409.92325162 energy(sigma->0) = -409.92039318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9630
total energy-change (2. order) : 0.2745203E+02 (-0.8663774E+00)
number of electron 674.0000010 magnetization 57.1861568
augmentation part 200.5946310 magnetization 42.6958932
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.217231 electrons x Angstroem
Tr[quadrupol] -14378.929814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001381 eV
added-field ion interaction 3.156734 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34105E+01 rms(broyden)= 0.34104E+01
rms(prec ) = 0.39678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
1.9453 0.7877 0.7877 0.2756 0.2756 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.80767223
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403923.69834241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.52377875
PAW double counting = 62230.27891069 -60619.61767100
entropy T*S EENTRO = 0.00862569
eigenvalues EBANDS = -2263.00697976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.46693149 eV
energy without entropy = -382.47555718 energy(sigma->0) = -382.46980672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10173
total energy-change (2. order) : 0.6199064E+01 (-0.5872867E+00)
number of electron 674.0000010 magnetization 56.0851078
augmentation part 200.8589763 magnetization 41.1252091
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.299035 electrons x Angstroem
Tr[quadrupol] -14375.819779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002616 eV
added-field ion interaction 3.453288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27187E+01 rms(broyden)= 0.27186E+01
rms(prec ) = 0.33657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6572
1.8075 0.9068 0.9068 0.1147 0.2909 0.2909 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10299047
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403859.10103329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.36403575
PAW double counting = 61706.94913775 -60088.60003608
entropy T*S EENTRO = 0.00110112
eigenvalues EBANDS = -2331.22113743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.26786736 eV
energy without entropy = -376.26896848 energy(sigma->0) = -376.26823440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10325
total energy-change (2. order) : 0.2867491E+01 (-0.3867216E+00)
number of electron 674.0000010 magnetization 54.8277785
augmentation part 200.8287429 magnetization 38.4522121
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.160163 electrons x Angstroem
Tr[quadrupol] -14373.988261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000750 eV
added-field ion interaction 1.849584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16131E+01 rms(broyden)= 0.16130E+01
rms(prec ) = 0.18280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6411
1.9148 0.9011 0.9011 0.5611 0.2678 0.2678 0.1149 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.50115218
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403819.95139493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.07487267
PAW double counting = 61515.59778239 -59893.66741477
entropy T*S EENTRO = -0.00306321
eigenvalues EBANDS = -2368.18938516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.40037649 eV
energy without entropy = -373.39731328 energy(sigma->0) = -373.39935542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) :-0.1937533E+01 (-0.1686917E+00)
number of electron 674.0000010 magnetization 53.6202884
augmentation part 200.7983329 magnetization 37.8229945
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.147363 electrons x Angstroem
Tr[quadrupol] -14373.612867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000635 eV
added-field ion interaction -1.262093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12420E+01 rms(broyden)= 0.12419E+01
rms(prec ) = 0.13185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
1.9529 0.8972 0.8972 0.4734 0.1149 0.3121 0.3121 0.2857 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38959050
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403816.05605725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.52391456
PAW double counting = 61657.99845768 -60037.09399565
entropy T*S EENTRO = -0.01504770
eigenvalues EBANDS = -2367.32184586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.33790938 eV
energy without entropy = -375.32286167 energy(sigma->0) = -375.33289347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10298
total energy-change (2. order) :-0.4287415E+01 (-0.9447612E-01)
number of electron 674.0000010 magnetization 51.2736449
augmentation part 200.7804877 magnetization 35.0730739
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.229824 electrons x Angstroem
Tr[quadrupol] -14374.004188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001545 eV
added-field ion interaction -1.282621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11787E+01 rms(broyden)= 0.11787E+01
rms(prec ) = 0.13260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
1.9951 0.9257 0.9257 0.6721 0.6721 0.3938 0.2716 0.2716 0.1149 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.36815220
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403827.04055868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.27994212
PAW double counting = 61743.39736145 -60123.31884683
entropy T*S EENTRO = -0.00539864
eigenvalues EBANDS = -2356.54305021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.62532426 eV
energy without entropy = -379.61992562 energy(sigma->0) = -379.62352471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11335
total energy-change (2. order) :-0.5561278E+01 (-0.2170297E+00)
number of electron 674.0000010 magnetization 48.2230277
augmentation part 200.6065814 magnetization 32.5580593
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.113688 electrons x Angstroem
Tr[quadrupol] -14374.921113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -0.973682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10959E+01 rms(broyden)= 0.10958E+01
rms(prec ) = 0.11640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
2.1523 1.3324 1.3324 0.8758 0.5779 0.5779 0.1149 0.2765 0.2765 0.2052
0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67825841
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403859.72391789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.73337896
PAW double counting = 61816.86551232 -60197.42287258
entropy T*S EENTRO = 0.00097773
eigenvalues EBANDS = -2325.55501314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.18660186 eV
energy without entropy = -385.18757959 energy(sigma->0) = -385.18692777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.5578634E+01 (-0.2134236E+00)
number of electron 674.0000010 magnetization 46.3942266
augmentation part 200.3889084 magnetization 31.4350050
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.004017 electrons x Angstroem
Tr[quadrupol] -14375.605931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.070357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10210E+01 rms(broyden)= 0.10209E+01
rms(prec ) = 0.10877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.2233 1.3876 1.3876 1.0079 0.5256 0.5256 0.4044 0.1149 0.2727 0.2727
0.1998 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58196048
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403888.25648537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.47382028
PAW double counting = 61837.21084573 -60217.76579018
entropy T*S EENTRO = -0.00261727
eigenvalues EBANDS = -2300.24404353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.76523552 eV
energy without entropy = -390.76261826 energy(sigma->0) = -390.76436310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10351
total energy-change (2. order) :-0.1572130E+01 (-0.6026574E-01)
number of electron 674.0000010 magnetization 44.3291095
augmentation part 200.3132636 magnetization 29.5924623
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.048302 electrons x Angstroem
Tr[quadrupol] -14375.523669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -0.990142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87582E+00 rms(broyden)= 0.87581E+00
rms(prec ) = 0.95170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
2.1633 1.5068 1.2087 1.2087 0.6393 0.6393 0.5276 0.1149 0.2736 0.2736
0.3076 0.2218 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.66210817
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403890.64441446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.86388388
PAW double counting = 61771.43928444 -60151.06316239
entropy T*S EENTRO = -0.00374831
eigenvalues EBANDS = -2298.82839137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.33736570 eV
energy without entropy = -392.33361739 energy(sigma->0) = -392.33611626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11021
total energy-change (2. order) :-0.2884596E+01 (-0.7740995E-01)
number of electron 674.0000010 magnetization 42.6662044
augmentation part 200.2387095 magnetization 28.6355811
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.083989 electrons x Angstroem
Tr[quadrupol] -14375.254560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction -1.471092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72400E+00 rms(broyden)= 0.72398E+00
rms(prec ) = 0.81967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
2.0606 2.0606 1.0544 1.0544 0.7239 0.7239 0.4511 0.4511 0.1149 0.2759
0.2759 0.2003 0.2303 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18102037
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403887.53707407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.12099086
PAW double counting = 61640.71703614 -60018.55312261
entropy T*S EENTRO = 0.00224259
eigenvalues EBANDS = -2304.39012886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.22196125 eV
energy without entropy = -395.22420383 energy(sigma->0) = -395.22270877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10850
total energy-change (2. order) :-0.2358245E+01 (-0.4167564E-01)
number of electron 674.0000010 magnetization 41.9588984
augmentation part 200.2018327 magnetization 28.4804608
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.081729 electrons x Angstroem
Tr[quadrupol] -14375.153403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -3.138449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61868E+00 rms(broyden)= 0.61867E+00
rms(prec ) = 0.68780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.0739 2.0739 1.0356 1.0356 0.7706 0.7706 0.4624 0.4624 0.1149 0.2814
0.2814 0.2459 0.2459 0.1994 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.51367428
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403887.68700667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.40325286
PAW double counting = 61574.76328490 -59951.66421468
entropy T*S EENTRO = -0.00788556
eigenvalues EBANDS = -2304.13838618
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.58020670 eV
energy without entropy = -397.57232114 energy(sigma->0) = -397.57757818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.9738463E+00 (-0.8205534E-02)
number of electron 674.0000010 magnetization 39.6688716
augmentation part 200.1956858 magnetization 26.5020753
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.075022 electrons x Angstroem
Tr[quadrupol] -14375.205291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000165 eV
added-field ion interaction -3.776219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58857E+00 rms(broyden)= 0.58856E+00
rms(prec ) = 0.64134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.1862 2.1862 1.0798 1.0798 0.9701 0.9701 0.5468 0.5468 0.5234 0.1149
0.3334 0.2745 0.2745 0.2423 0.2007 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.87593501
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403888.10307228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.57684459
PAW double counting = 61568.46933755 -59945.25623004
entropy T*S EENTRO = -0.01353840
eigenvalues EBANDS = -2303.34040375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.55405296 eV
energy without entropy = -398.54051457 energy(sigma->0) = -398.54954017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11874
total energy-change (2. order) :-0.1976212E+01 (-0.4357099E-01)
number of electron 674.0000010 magnetization 35.0620273
augmentation part 200.1788500 magnetization 22.8872171
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.065435 electrons x Angstroem
Tr[quadrupol] -14375.437229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -3.684124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56831E+00 rms(broyden)= 0.56831E+00
rms(prec ) = 0.61541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7887
2.9871 2.1374 1.3534 1.3534 0.8850 0.8850 0.5987 0.5987 0.6396 0.3756
0.1149 0.2753 0.2753 0.2703 0.2436 0.2003 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.96806948
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403891.26527596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.13131375
PAW double counting = 61557.28199019 -59933.91365733
entropy T*S EENTRO = -0.02180762
eigenvalues EBANDS = -2300.94797196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.53026512 eV
energy without entropy = -400.50845749 energy(sigma->0) = -400.52299591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13516
total energy-change (2. order) :-0.3512515E+01 (-0.1354859E+00)
number of electron 674.0000010 magnetization 29.4920319
augmentation part 200.1186547 magnetization 19.1238654
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.068976 electrons x Angstroem
Tr[quadrupol] -14375.790021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction -3.677705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56575E+00 rms(broyden)= 0.56573E+00
rms(prec ) = 0.63868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
4.3769 2.1695 1.4805 1.4805 0.8515 0.8515 0.7412 0.6062 0.6062 0.5143
0.1149 0.2749 0.2749 0.3142 0.2607 0.2340 0.2007 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.97447436
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403894.61326859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.59315446
PAW double counting = 61496.30117484 -59872.32747845
entropy T*S EENTRO = -0.01748652
eigenvalues EBANDS = -2299.19042444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.04277999 eV
energy without entropy = -404.02529348 energy(sigma->0) = -404.03695115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14043
total energy-change (2. order) :-0.3732429E+01 (-0.1553238E+00)
number of electron 674.0000010 magnetization 23.9997966
augmentation part 199.9796265 magnetization 15.6696542
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.087361 electrons x Angstroem
Tr[quadrupol] -14376.124777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction -4.397307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58443E+00 rms(broyden)= 0.58442E+00
rms(prec ) = 0.66937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9487
6.2733 2.1566 1.5569 1.5569 0.8795 0.8795 0.7249 0.5969 0.5969 0.5996
0.1149 0.3676 0.2751 0.2751 0.3070 0.2442 0.2151 0.2004 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25478766
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403893.40713418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68868133
PAW double counting = 61405.43673148 -59780.71707715
entropy T*S EENTRO = -0.01936957
eigenvalues EBANDS = -2301.24890317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.77520926 eV
energy without entropy = -407.75583969 energy(sigma->0) = -407.76875273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13652
total energy-change (2. order) :-0.2244848E+01 (-0.1092051E+00)
number of electron 674.0000010 magnetization 22.1354874
augmentation part 199.9167752 magnetization 16.1729805
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.093838 electrons x Angstroem
Tr[quadrupol] -14376.415379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000258 eV
added-field ion interaction -3.883421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55526E+00 rms(broyden)= 0.55525E+00
rms(prec ) = 0.60820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9315
6.6960 2.1540 1.5802 1.5802 0.8901 0.8901 0.5932 0.5932 0.6319 0.6319
0.3975 0.2753 0.2753 0.3191 0.1149 0.2451 0.2004 0.2183 0.2090 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.76863928
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403886.14439399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.72337711
PAW double counting = 61338.46292725 -59713.54920075
entropy T*S EENTRO = -0.02802991
eigenvalues EBANDS = -2309.49045023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.02005689 eV
energy without entropy = -409.99202698 energy(sigma->0) = -410.01071359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10966
total energy-change (2. order) :-0.1061115E+01 (-0.1140885E-01)
number of electron 674.0000010 magnetization 23.6354029
augmentation part 199.9034850 magnetization 18.6472215
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.101115 electrons x Angstroem
Tr[quadrupol] -14376.502835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -3.581192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54549E+00 rms(broyden)= 0.54549E+00
rms(prec ) = 0.59097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
6.6174 2.1500 1.5334 1.5334 0.8763 0.8763 0.5299 0.7576 0.5972 0.5972
0.6142 0.4681 0.1149 0.2751 0.2751 0.3198 0.2534 0.2365 0.2127 0.2005
0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07082732
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403881.25883577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.64538651
PAW double counting = 61324.87174305 -59700.11440746
entropy T*S EENTRO = -0.02739382
eigenvalues EBANDS = -2314.50556598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.08117180 eV
energy without entropy = -411.05377798 energy(sigma->0) = -411.07204053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) : 0.7072090E-01 (-0.5782625E-02)
number of electron 674.0000010 magnetization 26.8002193
augmentation part 199.9194019 magnetization 20.7960357
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.074112 electrons x Angstroem
Tr[quadrupol] -14376.531832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction -2.624823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49582E+00 rms(broyden)= 0.49582E+00
rms(prec ) = 0.52499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9514
6.4606 1.9801 2.1182 1.4804 1.4804 0.8676 0.8676 0.7993 0.6069 0.6069
0.6203 0.6203 0.1149 0.3604 0.2750 0.2750 0.3116 0.2529 0.2384 0.2124
0.2006 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02733423
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403886.81122886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.78342341
PAW double counting = 61328.48157483 -59703.42397491
entropy T*S EENTRO = -0.02926404
eigenvalues EBANDS = -2310.27538991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.01045090 eV
energy without entropy = -410.98118686 energy(sigma->0) = -411.00069622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) : 0.3873176E+00 (-0.1319064E-01)
number of electron 674.0000010 magnetization 28.9113596
augmentation part 199.9141675 magnetization 21.1425548
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.051541 electrons x Angstroem
Tr[quadrupol] -14376.537064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction -1.979198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48572E+00 rms(broyden)= 0.48571E+00
rms(prec ) = 0.51306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9762
6.4090 3.1888 2.1254 1.4634 1.4634 0.8795 0.8795 0.6201 0.6201 0.7444
0.6510 0.6510 0.4083 0.1149 0.2750 0.2750 0.3267 0.2789 0.2515 0.2337
0.2122 0.2006 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.67304304
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403894.83308822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.39633525
PAW double counting = 61360.20960790 -59735.08522589
entropy T*S EENTRO = -0.01444428
eigenvalues EBANDS = -2303.20643543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.62313329 eV
energy without entropy = -410.60868901 energy(sigma->0) = -410.61831853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10452
total energy-change (2. order) : 0.1338622E+00 (-0.4392804E-02)
number of electron 674.0000010 magnetization 30.5849889
augmentation part 199.9095913 magnetization 21.9714709
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.047803 electrons x Angstroem
Tr[quadrupol] -14376.530575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -1.978311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50844E+00 rms(broyden)= 0.50844E+00
rms(prec ) = 0.53493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
6.3199 3.9167 2.1356 1.4571 1.4571 0.8875 0.8875 0.6303 0.6303 0.7046
0.6492 0.6492 0.4424 0.1149 0.2750 0.2750 0.3378 0.2930 0.2520 0.2343
0.2123 0.2006 0.1798 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.67394087
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403898.05513626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.71420369
PAW double counting = 61379.21058340 -59754.09805077
entropy T*S EENTRO = -0.00710521
eigenvalues EBANDS = -2300.16478116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48927111 eV
energy without entropy = -410.48216590 energy(sigma->0) = -410.48690271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10108
total energy-change (2. order) : 0.2079609E+00 (-0.2000068E-02)
number of electron 674.0000010 magnetization 23.4515880
augmentation part 199.9028766 magnetization 14.3452552
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.043261 electrons x Angstroem
Tr[quadrupol] -14376.546968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.790329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54426E+00 rms(broyden)= 0.54425E+00
rms(prec ) = 0.56560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9704
7.4108 2.1007 1.6945 1.6945 1.4678 1.4678 0.9180 0.9180 0.7920 0.7920
0.6145 0.6145 0.6617 0.5166 0.1149 0.3513 0.2750 0.2750 0.3055 0.2522
0.2370 0.2124 0.2006 0.1802 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86193505
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403900.72126062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.05639131
PAW double counting = 61392.37721407 -59767.25240380
entropy T*S EENTRO = -0.00773436
eigenvalues EBANDS = -2297.83252621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28131022 eV
energy without entropy = -410.27357586 energy(sigma->0) = -410.27873210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14080
total energy-change (2. order) :-0.9855066E+00 (-0.3292231E-01)
number of electron 674.0000010 magnetization 11.3441115
augmentation part 199.9091745 magnetization 5.1352072
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.044444 electrons x Angstroem
Tr[quadrupol] -14376.357920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -1.574087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54839E+00 rms(broyden)= 0.54838E+00
rms(prec ) = 0.57435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
11.3497 2.2516 2.2516 2.1236 1.4543 1.4543 0.9988 0.9988 0.9037 0.9037
0.6088 0.6088 0.5993 0.5993 0.1149 0.3698 0.2750 0.2750 0.3130 0.2832
0.2515 0.2374 0.2123 0.2006 0.1798 0.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.07817320
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403879.52174942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.74945970
PAW double counting = 61336.53041116 -59711.72567248
entropy T*S EENTRO = -0.02805516
eigenvalues EBANDS = -2318.58645812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26681678 eV
energy without entropy = -411.23876162 energy(sigma->0) = -411.25746506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15882
total energy-change (2. order) :-0.4161267E+00 (-0.8909865E-01)
number of electron 674.0000010 magnetization 4.7309626
augmentation part 199.9590756 magnetization 3.1671959
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.022541 electrons x Angstroem
Tr[quadrupol] -14375.836911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.798346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48014E+00 rms(broyden)= 0.48010E+00
rms(prec ) = 0.48705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
15.3294 2.3371 2.3371 2.1307 1.4333 1.4333 1.0479 1.0479 0.8525 0.8525
0.6121 0.6121 0.5951 0.5951 0.4455 0.1149 0.2750 0.2750 0.3228 0.3228
0.2771 0.2532 0.2361 0.2123 0.2006 0.1798 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.85395793
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403831.18209380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96428056
PAW double counting = 61232.80881659 -59608.75637501
entropy T*S EENTRO = 0.01306813
eigenvalues EBANDS = -2366.62167220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68294344 eV
energy without entropy = -411.69601157 energy(sigma->0) = -411.68729948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13938
total energy-change (2. order) :-0.1606917E+01 (-0.2038655E-01)
number of electron 674.0000010 magnetization 4.7278403
augmentation part 200.0144683 magnetization 4.0498547
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.009232 electrons x Angstroem
Tr[quadrupol] -14375.364115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.189253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29779E+00 rms(broyden)= 0.29778E+00
rms(prec ) = 0.30596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
15.4648 2.2953 2.2953 2.0992 1.4690 1.4690 1.0742 1.0742 0.7739 0.7739
0.6251 0.6251 0.5790 0.5790 0.4652 0.1149 0.3625 0.3625 0.2750 0.2750
0.3057 0.2633 0.2414 0.2414 0.2124 0.2006 0.1798 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.46306301
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403805.81016090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16944557
PAW double counting = 61194.98739485 -59571.31327276
entropy T*S EENTRO = 0.00431541
eigenvalues EBANDS = -2392.02771958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.28986005 eV
energy without entropy = -413.29417546 energy(sigma->0) = -413.29129852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.2579770E+00 (-0.1282238E-02)
number of electron 674.0000010 magnetization 5.4272485
augmentation part 200.0196496 magnetization 4.8053959
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.017115 electrons x Angstroem
Tr[quadrupol] -14375.208870
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.401900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25655E+00 rms(broyden)= 0.25655E+00
rms(prec ) = 0.26512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
15.9544 2.3604 2.3604 2.0063 1.4931 1.4931 1.1661 1.1661 0.7722 0.7722
0.7004 0.7004 0.5984 0.5984 0.6035 0.6035 0.1149 0.3727 0.2750 0.2750
0.3127 0.2958 0.2517 0.2437 0.2350 0.2123 0.2006 0.1798 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25040968
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403799.84189877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85863783
PAW double counting = 61222.54129308 -59599.16073395
entropy T*S EENTRO = 0.00343785
eigenvalues EBANDS = -2397.43605715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54783709 eV
energy without entropy = -413.55127494 energy(sigma->0) = -413.54898304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.2115032E+00 (-0.1731834E-02)
number of electron 674.0000010 magnetization 4.6148349
augmentation part 200.0357277 magnetization 3.9047904
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.016834 electrons x Angstroem
Tr[quadrupol] -14374.998860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.395298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26106E+00 rms(broyden)= 0.26105E+00
rms(prec ) = 0.27536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
18.5199 2.4047 2.4047 1.8415 1.8415 1.6067 1.2559 1.2559 0.8973 0.8973
0.7206 0.7206 0.6073 0.6073 0.6162 0.6162 0.1149 0.3868 0.2750 0.2750
0.3308 0.3086 0.2647 0.2516 0.2367 0.2123 0.2006 0.1865 0.1799 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25701245
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403791.82053033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55824419
PAW double counting = 61267.70884161 -59644.83319476
entropy T*S EENTRO = 0.00581242
eigenvalues EBANDS = -2404.87260023
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.75934031 eV
energy without entropy = -413.76515273 energy(sigma->0) = -413.76127778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11628
total energy-change (2. order) :-0.4557339E+00 (-0.3530989E-02)
number of electron 674.0000010 magnetization 2.1394384
augmentation part 200.0995509 magnetization 1.5901140
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.002050 electrons x Angstroem
Tr[quadrupol] -14374.392710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.035901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17511E+00 rms(broyden)= 0.17511E+00
rms(prec ) = 0.18775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
20.7415 2.2617 2.2617 2.0715 2.0715 1.3282 1.3282 1.4415 0.9354 0.9354
0.7441 0.7441 0.6119 0.6119 0.6308 0.6308 0.5370 0.1149 0.2750 0.2750
0.3557 0.3252 0.3039 0.2589 0.2488 0.2369 0.2123 0.2006 0.1865 0.1798
0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.68821958
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403765.51110224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80514344
PAW double counting = 61331.59483384 -59709.83231998
entropy T*S EENTRO = 0.00322226
eigenvalues EBANDS = -2430.20014544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.21507420 eV
energy without entropy = -414.21829646 energy(sigma->0) = -414.21614829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11446
total energy-change (2. order) :-0.5638057E+00 (-0.3287946E-02)
number of electron 674.0000010 magnetization 1.2768751
augmentation part 200.1476734 magnetization 1.1829203
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.017250 electrons x Angstroem
Tr[quadrupol] -14373.849324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.147740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10961E+00 rms(broyden)= 0.10960E+00
rms(prec ) = 0.12190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
21.3116 2.1693 2.1693 2.1867 2.1867 1.4140 1.4140 1.4110 1.0080 1.0080
0.8120 0.8120 0.6092 0.6092 0.6470 0.6256 0.6256 0.1149 0.3624 0.3624
0.2750 0.2750 0.3040 0.3040 0.2519 0.2519 0.2364 0.2123 0.2006 0.1865
0.1798 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80004918
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403742.78963864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06587461
PAW double counting = 61325.86921815 -59704.49705362
entropy T*S EENTRO = -0.00189360
eigenvalues EBANDS = -2452.46251032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.77887991 eV
energy without entropy = -414.77698631 energy(sigma->0) = -414.77824871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11126
total energy-change (2. order) :-0.5967858E+00 (-0.2262782E-02)
number of electron 674.0000010 magnetization 1.5440729
augmentation part 200.1710081 magnetization 1.5928968
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.052522 electrons x Angstroem
Tr[quadrupol] -14373.277958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 2.173581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96870E-01 rms(broyden)= 0.96867E-01
rms(prec ) = 0.11209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3847
21.5550 2.2635 2.2635 2.0473 2.0473 1.4742 1.4742 1.4109 1.0446 1.0446
0.8453 0.8453 0.6100 0.6100 0.6940 0.6496 0.6496 0.4837 0.3943 0.1149
0.2750 0.2750 0.3411 0.3127 0.2845 0.2549 0.2469 0.2366 0.2123 0.2006
0.1865 0.1798 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.82581839
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403722.05019697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39383323
PAW double counting = 61325.81879485 -59704.60957313
entropy T*S EENTRO = -0.00191407
eigenvalues EBANDS = -2474.98950240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37566575 eV
energy without entropy = -415.37375168 energy(sigma->0) = -415.37502773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10942
total energy-change (2. order) :-0.2254617E+00 (-0.1496727E-02)
number of electron 674.0000010 magnetization 1.4467034
augmentation part 200.1778938 magnetization 1.4297534
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.070973 electrons x Angstroem
Tr[quadrupol] -14372.874748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 3.995965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89709E-01 rms(broyden)= 0.89708E-01
rms(prec ) = 0.10379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
22.1209 2.3551 2.3551 1.9341 1.9341 1.4205 1.4205 1.4769 1.1350 1.1350
0.8871 0.8871 0.7518 0.7518 0.6091 0.6091 0.6470 0.5593 0.4347 0.1149
0.3513 0.2750 0.2750 0.3150 0.2985 0.2660 0.2510 0.2431 0.2362 0.2123
0.2006 0.1865 0.1798 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.64813555
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403708.75976832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15229736
PAW double counting = 61333.37044600 -59712.18207738
entropy T*S EENTRO = -0.00238956
eigenvalues EBANDS = -2490.06484540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60112740 eV
energy without entropy = -415.59873784 energy(sigma->0) = -415.60033088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11083
total energy-change (2. order) :-0.4271960E-01 (-0.1103511E-02)
number of electron 674.0000010 magnetization 1.0111751
augmentation part 200.1829705 magnetization 0.9937082
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.079697 electrons x Angstroem
Tr[quadrupol] -14372.439213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000186 eV
added-field ion interaction 4.962697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86989E-01 rms(broyden)= 0.86988E-01
rms(prec ) = 0.94972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
22.5752 2.4465 2.4465 1.9464 1.9464 1.9177 1.3497 1.3497 1.1204 1.1204
0.9143 0.9143 0.7800 0.7800 0.6081 0.6081 0.5973 0.5973 0.4976 0.1149
0.2750 0.2750 0.3532 0.3343 0.3082 0.2843 0.2535 0.2479 0.2365 0.2123
0.2006 0.1682 0.1798 0.1865 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.61482978
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403695.17226242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09705881
PAW double counting = 61332.52572563 -59711.27436222
entropy T*S EENTRO = -0.00190728
eigenvalues EBANDS = -2504.67000364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64384701 eV
energy without entropy = -415.64193972 energy(sigma->0) = -415.64321124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11387
total energy-change (2. order) :-0.4937754E-01 (-0.1104920E-02)
number of electron 674.0000010 magnetization 0.6196114
augmentation part 200.1884546 magnetization 0.6587141
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.084049 electrons x Angstroem
Tr[quadrupol] -14371.922488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction 5.233663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61849E-01 rms(broyden)= 0.61847E-01
rms(prec ) = 0.64074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
22.8341 2.5992 2.5992 2.2112 1.9987 1.9987 1.3550 1.3550 1.2327 0.9488
0.9488 0.9645 0.8184 0.8184 0.6075 0.6075 0.6300 0.6222 0.6222 0.4123
0.1149 0.3602 0.2750 0.2750 0.3165 0.3066 0.2753 0.2536 0.2468 0.2365
0.2123 0.2006 0.1865 0.1798 0.1683 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.88577468
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403679.66973783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03251695
PAW double counting = 61324.71594252 -59703.33015366
entropy T*S EENTRO = -0.00128946
eigenvalues EBANDS = -2520.56335209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.69322455 eV
energy without entropy = -415.69193509 energy(sigma->0) = -415.69279473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.1038805E+00 (-0.1073674E-02)
number of electron 674.0000010 magnetization 0.8048167
augmentation part 200.1898487 magnetization 0.8842681
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.086388 electrons x Angstroem
Tr[quadrupol] -14371.378312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 5.121613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59251E-01 rms(broyden)= 0.59250E-01
rms(prec ) = 0.62720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
22.8193 3.4480 2.3483 2.3483 2.0113 2.0113 1.4053 1.4053 1.3606 0.9649
0.9649 0.9099 0.9099 0.7945 0.7945 0.6092 0.6092 0.6320 0.6320 0.4923
0.1149 0.3622 0.3622 0.2750 0.2750 0.3105 0.3060 0.2734 0.2530 0.2462
0.2365 0.2123 0.2006 0.1865 0.1798 0.1686 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.77371343
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403663.72824678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90609472
PAW double counting = 61319.97194509 -59698.45589715
entropy T*S EENTRO = -0.00085097
eigenvalues EBANDS = -2536.50093776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79710508 eV
energy without entropy = -415.79625411 energy(sigma->0) = -415.79682143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11980
total energy-change (2. order) :-0.8852368E-01 (-0.1417169E-02)
number of electron 674.0000010 magnetization 0.8509630
augmentation part 200.1829390 magnetization 0.8371595
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.086315 electrons x Angstroem
Tr[quadrupol] -14370.793403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 4.859745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50016E-01 rms(broyden)= 0.50015E-01
rms(prec ) = 0.55561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
22.8853 4.8395 1.9825 1.9825 2.0758 2.0758 1.9035 1.4040 1.4040 1.0960
1.0960 0.9132 0.9132 0.8051 0.8051 0.6087 0.6087 0.6480 0.5992 0.5992
0.4144 0.1149 0.3681 0.2750 0.2750 0.3257 0.3100 0.2908 0.2697 0.2525
0.2464 0.2364 0.2123 0.2006 0.1865 0.1798 0.1685 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.51184501
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403647.46670938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80930637
PAW double counting = 61321.24531448 -59699.56188190
entropy T*S EENTRO = -0.00051704
eigenvalues EBANDS = -2552.66006065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88562876 eV
energy without entropy = -415.88511173 energy(sigma->0) = -415.88545642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11563
total energy-change (2. order) :-0.1148064E+00 (-0.8054905E-03)
number of electron 674.0000010 magnetization 0.5063390
augmentation part 200.1793841 magnetization 0.4311968
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.079078 electrons x Angstroem
Tr[quadrupol] -14370.351017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction 3.980421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46342E-01 rms(broyden)= 0.46342E-01
rms(prec ) = 0.54249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
23.0828 5.3675 2.2701 2.2701 1.9579 1.9579 1.9369 1.3678 1.3678 1.1333
1.1333 0.9200 0.9200 0.8216 0.8216 0.7195 0.6084 0.6084 0.6037 0.6037
0.4386 0.1149 0.3866 0.2750 0.2750 0.3494 0.3197 0.3041 0.2851 0.2643
0.2530 0.2458 0.2365 0.2123 0.2006 0.1865 0.1798 0.1685 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.63255607
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.15896225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66841074
PAW double counting = 61324.59276191 -59702.85063058
entropy T*S EENTRO = -0.00060175
eigenvalues EBANDS = -2564.12104368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00043520 eV
energy without entropy = -415.99983345 energy(sigma->0) = -416.00023462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10819
total energy-change (2. order) :-0.8459414E-01 (-0.2490223E-03)
number of electron 674.0000010 magnetization 0.1698631
augmentation part 200.1806490 magnetization 0.1382991
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.071559 electrons x Angstroem
Tr[quadrupol] -14370.222045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 3.388409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33488E-01 rms(broyden)= 0.33487E-01
rms(prec ) = 0.40860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4356
23.2306 6.0975 2.4949 2.4949 1.9518 1.9518 1.6095 1.6095 1.3573 1.3573
0.9267 0.9267 0.9702 0.9702 0.8233 0.8233 0.6090 0.6090 0.6217 0.6217
0.5361 0.4562 0.1149 0.3559 0.3547 0.2750 0.2750 0.3121 0.3037 0.2753
0.2571 0.2518 0.2456 0.2364 0.2123 0.2006 0.1865 0.1798 0.1685 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.04057729
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403631.27943105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55943022
PAW double counting = 61322.62953997 -59700.88640281
entropy T*S EENTRO = -0.00092425
eigenvalues EBANDS = -2567.38489305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08502935 eV
energy without entropy = -416.08410510 energy(sigma->0) = -416.08472126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11191
total energy-change (2. order) :-0.6885516E-01 (-0.3203587E-03)
number of electron 674.0000010 magnetization 0.2389158
augmentation part 200.1793568 magnetization 0.2497654
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.058899 electrons x Angstroem
Tr[quadrupol] -14370.179061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 2.613200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20376E-01 rms(broyden)= 0.20375E-01
rms(prec ) = 0.22513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4786
22.9807 8.2706 2.4463 2.4463 1.9596 1.9596 1.9450 1.9450 1.3626 1.3626
1.1253 0.9332 0.9332 0.8385 0.8385 0.7892 0.7892 0.6087 0.6087 0.6101
0.6101 0.5188 0.1149 0.4009 0.3660 0.2750 0.2750 0.3294 0.3072 0.3011
0.2736 0.2006 0.2123 0.2365 0.2530 0.2479 0.2448 0.1865 0.1798 0.1685
0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.26541715
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403630.37636705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48083762
PAW double counting = 61320.14088943 -59698.37603032
entropy T*S EENTRO = -0.00106598
eigenvalues EBANDS = -2567.52463971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15388451 eV
energy without entropy = -416.15281853 energy(sigma->0) = -416.15352918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11720
total energy-change (2. order) :-0.7998216E-01 (-0.4203631E-03)
number of electron 674.0000010 magnetization 0.1872144
augmentation part 200.1733686 magnetization 0.1638060
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.040098 electrons x Angstroem
Tr[quadrupol] -14370.119133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000047 eV
added-field ion interaction 1.659413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13080E-01 rms(broyden)= 0.13079E-01
rms(prec ) = 0.13962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4882
22.9610 9.3253 2.4664 2.4664 1.9564 1.9564 2.2801 1.3619 1.3619 1.5079
1.5079 0.9363 0.9363 0.8558 0.8558 0.8048 0.8048 0.6087 0.6087 0.6101
0.6101 0.5733 0.4130 0.4130 0.1149 0.3591 0.2750 0.2750 0.3275 0.3042
0.2994 0.2724 0.2006 0.2123 0.2533 0.2364 0.2469 0.2445 0.1865 0.1798
0.1685 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.31168406
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403630.08853387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41426523
PAW double counting = 61326.12261642 -59704.36348223
entropy T*S EENTRO = -0.00105915
eigenvalues EBANDS = -2566.86643147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23386667 eV
energy without entropy = -416.23280752 energy(sigma->0) = -416.23351362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10825
total energy-change (2. order) :-0.5095728E-01 (-0.1023223E-03)
number of electron 674.0000010 magnetization -0.0185524
augmentation part 200.1734486 magnetization -0.0370850
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.032220 electrons x Angstroem
Tr[quadrupol] -14370.089022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.333413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99900E-02 rms(broyden)= 0.99897E-02
rms(prec ) = 0.11390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
23.1852 9.9799 2.4933 2.4933 2.2501 1.9547 1.9547 1.6108 1.6108 1.3601
1.3601 0.9291 0.9291 0.9202 0.9202 0.8376 0.8376 0.6088 0.6088 0.6234
0.6234 0.5985 0.5985 0.4459 0.1149 0.2750 0.2750 0.3611 0.3611 0.3227
0.3075 0.2966 0.2726 0.2006 0.2123 0.2364 0.2531 0.2472 0.2442 0.1865
0.1798 0.1685 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98570089
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403629.64197738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36884475
PAW double counting = 61327.83218156 -59706.09835327
entropy T*S EENTRO = -0.00102439
eigenvalues EBANDS = -2566.96727045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28482395 eV
energy without entropy = -416.28379956 energy(sigma->0) = -416.28448249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10708
total energy-change (2. order) :-0.4183345E-01 (-0.5757952E-04)
number of electron 674.0000010 magnetization -0.1126922
augmentation part 200.1758598 magnetization -0.0932195
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.025216 electrons x Angstroem
Tr[quadrupol] -14370.098983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.043543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10051E-01 rms(broyden)= 0.10051E-01
rms(prec ) = 0.10689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
23.2872 10.4425 2.4412 2.4412 2.2091 2.2091 1.9557 1.9557 1.3592 1.3592
1.2717 1.0273 1.0273 0.9304 0.9304 0.8374 0.8374 0.7390 0.7390 0.6088
0.6088 0.6114 0.6114 0.4463 0.1149 0.3701 0.3701 0.2750 0.2750 0.3303
0.3092 0.3092 0.2926 0.2723 0.2006 0.2123 0.2364 0.2531 0.2471 0.2441
0.1865 0.1798 0.1685 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.69584275
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403629.90938896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32708523
PAW double counting = 61325.27401021 -59703.55853329
entropy T*S EENTRO = -0.00101218
eigenvalues EBANDS = -2566.39173551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32665740 eV
energy without entropy = -416.32564522 energy(sigma->0) = -416.32632001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.3549759E-01 (-0.3715241E-04)
number of electron 674.0000010 magnetization -0.0187788
augmentation part 200.1767254 magnetization 0.0164273
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.015323 electrons x Angstroem
Tr[quadrupol] -14370.120928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.588423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10112E-01 rms(broyden)= 0.10112E-01
rms(prec ) = 0.10554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
23.1562 10.8927 2.7203 2.2586 1.9561 1.9561 1.6733 1.6733 1.1741 1.1741
1.0518 1.0518 0.8056 0.8056 0.8638 0.6369 0.6021 0.4629 0.4629 0.4434
0.4434 0.3915 0.3551 0.3297 0.1676 0.1685 0.1799 0.1863 0.2158 0.2158
0.2067 0.3057 0.3057 0.2795 0.2795 0.2743 0.2414 0.2525 0.2525 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.24073420
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403630.86515073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.29602561
PAW double counting = 61323.29100761 -59701.58793462
entropy T*S EENTRO = -0.00104393
eigenvalues EBANDS = -2564.97286747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36215499 eV
energy without entropy = -416.36111106 energy(sigma->0) = -416.36180702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10766
total energy-change (2. order) :-0.1681772E-01 (-0.1977218E-04)
number of electron 674.0000010 magnetization 0.0074930
augmentation part 200.1759285 magnetization 0.0216028
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.011096 electrons x Angstroem
Tr[quadrupol] -14370.124802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.426090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51432E-02 rms(broyden)= 0.51429E-02
rms(prec ) = 0.58678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
23.1177 11.4808 2.6018 2.6018 1.9606 1.9606 1.6777 1.6777 1.1798 1.1798
1.1784 1.0625 1.0625 0.7923 0.7923 0.6452 0.5736 0.5736 0.4625 0.4625
0.4457 0.4031 0.3703 0.3391 0.3351 0.1676 0.1685 0.1799 0.1863 0.2145
0.2145 0.2069 0.3077 0.2912 0.2853 0.2747 0.2611 0.2549 0.2410 0.2468
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.07840437
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403631.42815394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28430085
PAW double counting = 61324.61187621 -59702.92605055
entropy T*S EENTRO = -0.00110069
eigenvalues EBANDS = -2564.23532330
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37897271 eV
energy without entropy = -416.37787202 energy(sigma->0) = -416.37860581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9263
total energy-change (2. order) :-0.1142649E-01 (-0.1054326E-04)
number of electron 674.0000010 magnetization 0.0277995
augmentation part 200.1744808 magnetization 0.0328211
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.005294 electrons x Angstroem
Tr[quadrupol] -14370.145631
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.187501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38863E-02 rms(broyden)= 0.38860E-02
rms(prec ) = 0.50696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
23.0689 11.7970 2.6262 2.6262 1.9536 1.9536 1.8138 1.8138 1.1820 1.1820
1.2319 1.2319 0.9568 0.8058 0.8058 0.7410 0.5984 0.5984 0.5007 0.5007
0.4431 0.4431 0.4100 0.3562 0.1676 0.1686 0.1799 0.1863 0.2152 0.2152
0.2067 0.3365 0.3243 0.3043 0.3043 0.2790 0.2747 0.2597 0.2417 0.2531
0.2472 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83981830
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403632.49534661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27919426
PAW double counting = 61324.00341777 -59702.31732828
entropy T*S EENTRO = -0.00116314
eigenvalues EBANDS = -2562.93606584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39039920 eV
energy without entropy = -416.38923606 energy(sigma->0) = -416.39001149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8457
total energy-change (2. order) :-0.3913749E-02 (-0.4930464E-05)
number of electron 674.0000010 magnetization 0.0263859
augmentation part 200.1736327 magnetization 0.0248802
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.002137 electrons x Angstroem
Tr[quadrupol] -14370.162424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.069304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25283E-02 rms(broyden)= 0.25280E-02
rms(prec ) = 0.28211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
23.0717 11.9706 3.0203 2.5669 1.9539 1.9539 2.0615 1.5156 1.4030 1.4030
1.1915 1.1915 0.9161 0.9161 0.7976 0.7976 0.6081 0.6081 0.5798 0.4648
0.4648 0.5115 0.4165 0.3699 0.3495 0.1676 0.1686 0.2052 0.2052 0.1799
0.1863 0.3242 0.3242 0.2080 0.3065 0.2938 0.2768 0.2752 0.2581 0.2385
0.2531 0.2467 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72162268
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403633.27748792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28028276
PAW double counting = 61323.30107610 -59701.60853471
entropy T*S EENTRO = -0.00115556
eigenvalues EBANDS = -2562.04719065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39431295 eV
energy without entropy = -416.39315739 energy(sigma->0) = -416.39392776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7532
total energy-change (2. order) :-0.1753055E-02 (-0.2453444E-05)
number of electron 674.0000010 magnetization 0.0034495
augmentation part 200.1734533 magnetization 0.0010625
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.000815 electrons x Angstroem
Tr[quadrupol] -14370.179041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.023995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16670E-02 rms(broyden)= 0.16666E-02
rms(prec ) = 0.17955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
23.1125 11.9885 3.4711 2.6551 1.9596 1.9596 2.0708 1.5236 1.5236 1.2009
1.2009 1.1639 1.1639 0.8146 0.8146 0.8149 0.6966 0.6966 0.5583 0.5583
0.4716 0.4716 0.4446 0.4106 0.3623 0.2042 0.2042 0.1676 0.1685 0.1799
0.1863 0.3452 0.2084 0.3278 0.3086 0.3086 0.2950 0.2735 0.2735 0.2583
0.2386 0.2528 0.2468 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62832338
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403634.01067431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28232932
PAW double counting = 61322.51136851 -59700.81360395
entropy T*S EENTRO = -0.00115517
eigenvalues EBANDS = -2561.22972813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39606600 eV
energy without entropy = -416.39491083 energy(sigma->0) = -416.39568095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6575
total energy-change (2. order) :-0.7652448E-03 (-0.8899403E-06)
number of electron 674.0000010 magnetization -0.0068232
augmentation part 200.1737083 magnetization -0.0047097
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.002747 electrons x Angstroem
Tr[quadrupol] -14370.187459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.072715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16830E-02 rms(broyden)= 0.16826E-02
rms(prec ) = 0.21505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4511
18.6541 11.8801 3.3614 2.6088 2.0195 1.6821 1.6821 1.3916 1.3916 1.0309
1.0309 0.8600 0.8600 0.8551 0.6099 0.6099 0.5468 0.5468 0.5789 0.5046
0.1102 0.4259 0.4259 0.3743 0.3477 0.1676 0.1685 0.1797 0.1863 0.2098
0.3332 0.3171 0.2311 0.2976 0.2873 0.2745 0.2608 0.2499 0.2452 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57960353
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403634.38393399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28268284
PAW double counting = 61322.12049111 -59700.42282445
entropy T*S EENTRO = -0.00115275
eigenvalues EBANDS = -2560.80877188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39683125 eV
energy without entropy = -416.39567850 energy(sigma->0) = -416.39644700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6618
total energy-change (2. order) :-0.6440323E-03 (-0.6551565E-06)
number of electron 674.0000010 magnetization -0.0076663
augmentation part 200.1738684 magnetization -0.0040817
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.003909 electrons x Angstroem
Tr[quadrupol] -14370.193412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.068467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13969E-02 rms(broyden)= 0.13965E-02
rms(prec ) = 0.16602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4453
18.7096 11.9720 3.7246 2.6677 1.9953 1.6219 1.6219 1.4640 1.4640 1.2380
0.8683 0.8683 0.8906 0.8906 0.6773 0.6773 0.5503 0.5503 0.5775 0.5008
0.5008 0.1015 0.4210 0.3758 0.3758 0.1685 0.1676 0.1797 0.1863 0.2098
0.3362 0.3199 0.3092 0.2955 0.2310 0.2755 0.2608 0.2709 0.2502 0.2452
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.58385084
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403634.65281577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28305764
PAW double counting = 61322.07259584 -59700.37499717
entropy T*S EENTRO = -0.00114127
eigenvalues EBANDS = -2560.54509974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39747528 eV
energy without entropy = -416.39633401 energy(sigma->0) = -416.39709486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5775
total energy-change (2. order) :-0.4546057E-03 (-0.4259565E-06)
number of electron 674.0000010 magnetization -0.0023450
augmentation part 200.1737807 magnetization 0.0007872
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.006128 electrons x Angstroem
Tr[quadrupol] -14370.184271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.345030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16090E-02 rms(broyden)= 0.16086E-02
rms(prec ) = 0.21706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
18.8481 12.0169 3.9832 2.6621 1.9551 1.5802 1.5802 1.6687 1.3590 1.3590
0.8903 0.8903 0.9518 0.9518 0.7785 0.5512 0.5512 0.6018 0.5718 0.5718
0.5366 0.0939 0.4043 0.4043 0.3592 0.3592 0.1685 0.1676 0.1797 0.1863
0.2097 0.3190 0.3154 0.3081 0.2931 0.2311 0.2743 0.2615 0.2696 0.2502
0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30728736
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403634.89945841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28364957
PAW double counting = 61322.16030022 -59700.46393005
entropy T*S EENTRO = -0.00114283
eigenvalues EBANDS = -2560.02171010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39792989 eV
energy without entropy = -416.39678706 energy(sigma->0) = -416.39754895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5107
total energy-change (2. order) :-0.1699236E-03 (-0.2233142E-06)
number of electron 674.0000010 magnetization -0.0016282
augmentation part 200.1736517 magnetization 0.0000967
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.007800 electrons x Angstroem
Tr[quadrupol] -14370.178759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.578774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16060E-02 rms(broyden)= 0.16057E-02
rms(prec ) = 0.23142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
19.2117 12.0120 4.1903 2.6357 1.9725 1.9725 1.6157 1.6157 1.2976 1.2976
1.0035 1.0035 0.8621 0.8621 0.8597 0.6336 0.6336 0.5420 0.5420 0.5749
0.5362 0.0867 0.4587 0.3968 0.3700 0.3700 0.1685 0.1676 0.1797 0.1863
0.2097 0.3320 0.3320 0.3221 0.2999 0.2936 0.2310 0.2746 0.2619 0.2597
0.2509 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07354263
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.05388394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28428925
PAW double counting = 61322.25634770 -59700.56043179
entropy T*S EENTRO = -0.00114712
eigenvalues EBANDS = -2559.63389088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39809981 eV
energy without entropy = -416.39695269 energy(sigma->0) = -416.39771744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4396
total energy-change (2. order) :-0.1496350E-03 (-0.1270849E-06)
number of electron 674.0000010 magnetization -0.0026497
augmentation part 200.1736052 magnetization -0.0012126
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.008122 electrons x Angstroem
Tr[quadrupol] -14370.178873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.651130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57950E-03 rms(broyden)= 0.57856E-03
rms(prec ) = 0.66290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
19.2399 12.0086 4.3222 2.6468 2.0676 2.0676 1.6389 1.6389 1.2735 1.2735
1.0361 1.0361 0.8733 0.8733 0.8667 0.0602 0.6038 0.6038 0.5459 0.5459
0.5454 0.5454 0.5030 0.5030 0.3988 0.3761 0.3761 0.1676 0.1685 0.1797
0.1864 0.2107 0.3350 0.3350 0.3212 0.2991 0.2950 0.2290 0.2749 0.2644
0.2544 0.2493 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.00118616
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.16050493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28463919
PAW double counting = 61322.28086537 -59700.58510467
entropy T*S EENTRO = -0.00114467
eigenvalues EBANDS = -2559.45526024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39824945 eV
energy without entropy = -416.39710477 energy(sigma->0) = -416.39786789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4631
total energy-change (2. order) :-0.1439515E-03 (-0.1274683E-06)
number of electron 674.0000010 magnetization -0.0034321
augmentation part 200.1736234 magnetization -0.0017195
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.008258 electrons x Angstroem
Tr[quadrupol] -14370.178020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.686716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56794E-03 rms(broyden)= 0.56702E-03
rms(prec ) = 0.70948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
11.5657 11.5657 4.2423 2.5649 2.1054 1.9104 1.5484 1.5484 1.2601 1.0644
0.8423 0.8423 0.8118 0.7632 0.7632 0.6159 0.6159 0.0319 0.5992 0.5992
0.4851 0.4851 0.4058 0.1796 0.1864 0.1685 0.1675 0.3569 0.3569 0.3349
0.3233 0.3233 0.2951 0.2889 0.2727 0.2318 0.2535 0.2415 0.2476 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96560041
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.23226495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28477725
PAW double counting = 61322.31997490 -59700.62457904
entropy T*S EENTRO = -0.00114214
eigenvalues EBANDS = -2559.34783417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39839340 eV
energy without entropy = -416.39725126 energy(sigma->0) = -416.39801268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4011
total energy-change (2. order) :-0.1300481E-03 (-0.8708743E-07)
number of electron 674.0000010 magnetization -0.0051567
augmentation part 200.1736155 magnetization -0.0031177
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.008238 electrons x Angstroem
Tr[quadrupol] -14370.178086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.660450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49801E-03 rms(broyden)= 0.49700E-03
rms(prec ) = 0.60752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
11.4958 11.4958 4.3545 2.5286 2.2153 1.9173 1.5981 1.5981 1.2697 1.2229
0.8384 0.8384 0.8674 0.7694 0.7694 0.0296 0.6030 0.6030 0.6190 0.6190
0.5121 0.4874 0.4874 0.3925 0.1795 0.1864 0.1685 0.1675 0.3655 0.3456
0.3386 0.3189 0.3075 0.2953 0.2812 0.2724 0.2318 0.2518 0.2412 0.2476
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.99186595
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.30858963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28491683
PAW double counting = 61322.36358165 -59700.66866674
entropy T*S EENTRO = -0.00114090
eigenvalues EBANDS = -2559.29756495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39852345 eV
energy without entropy = -416.39738255 energy(sigma->0) = -416.39814315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.1501130E-03 (-0.6029532E-07)
number of electron 674.0000010 magnetization -0.0013963
augmentation part 200.1735907 magnetization 0.0008485
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.007975 electrons x Angstroem
Tr[quadrupol] -14370.177422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.615542 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75400E-03 rms(broyden)= 0.75334E-03
rms(prec ) = 0.10364E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
11.5934 11.5934 4.4334 2.5266 2.3382 1.9123 1.5104 1.5104 1.3365 1.3365
0.8850 0.8850 0.8562 0.8562 0.7282 0.7282 0.6297 0.6297 0.0312 0.6006
0.6006 0.4941 0.4941 0.4001 0.1684 0.1675 0.1796 0.1864 0.3647 0.3647
0.3422 0.3340 0.3185 0.3070 0.2951 0.2786 0.2707 0.2321 0.2408 0.2483
0.2483 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.03677497
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.32769438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28478563
PAW double counting = 61322.35536503 -59700.66020753
entropy T*S EENTRO = -0.00114125
eigenvalues EBANDS = -2559.32363037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39867356 eV
energy without entropy = -416.39753231 energy(sigma->0) = -416.39829314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3172
total energy-change (2. order) :-0.8019157E-04 (-0.4515455E-07)
number of electron 674.0000010 magnetization -0.0004662
augmentation part 200.1735339 magnetization 0.0007263
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.007985 electrons x Angstroem
Tr[quadrupol] -14370.176192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.592493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41055E-03 rms(broyden)= 0.40934E-03
rms(prec ) = 0.53141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
11.8135 11.8135 4.4198 2.5366 2.5366 1.9321 1.5824 1.5824 1.4973 1.3058
0.8732 0.8732 0.9356 0.9356 0.7605 0.7605 0.0252 0.6107 0.6107 0.5966
0.5966 0.5170 0.5170 0.4217 0.1684 0.1675 0.1795 0.1864 0.3710 0.3710
0.3482 0.3418 0.3147 0.3131 0.2952 0.2952 0.2260 0.2326 0.2720 0.2650
0.2489 0.2455 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.05982347
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.35830283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28490566
PAW double counting = 61322.34546384 -59700.64981768
entropy T*S EENTRO = -0.00114355
eigenvalues EBANDS = -2559.31675700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39875375 eV
energy without entropy = -416.39761020 energy(sigma->0) = -416.39837257
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3055
total energy-change (2. order) :-0.9042063E-04 (-0.3427037E-07)
number of electron 674.0000010 magnetization -0.0006857
augmentation part 200.1735226 magnetization 0.0001004
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.007821 electrons x Angstroem
Tr[quadrupol] -14370.174541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.556988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26848E-03 rms(broyden)= 0.26663E-03
rms(prec ) = 0.31331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3120
13.0234 11.7420 4.3697 2.9874 2.6799 1.9438 1.6221 1.6221 1.6828 1.2826
0.9030 0.9030 0.9953 0.9953 0.7670 0.7670 0.6273 0.6273 0.0207 0.6262
0.5986 0.5986 0.5338 0.4300 0.3898 0.3631 0.3631 0.1684 0.1675 0.1794
0.1863 0.1866 0.3414 0.3414 0.3207 0.3049 0.2948 0.2320 0.2780 0.2701
0.2524 0.2491 0.2451 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09532905
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.34559962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28477123
PAW double counting = 61322.32549934 -59700.62957395
entropy T*S EENTRO = -0.00114287
eigenvalues EBANDS = -2559.36520169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39884417 eV
energy without entropy = -416.39770130 energy(sigma->0) = -416.39846321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4075
total energy-change (2. order) :-0.1624278E-03 (-0.1029376E-06)
number of electron 674.0000010 magnetization -0.0025165
augmentation part 200.1734943 magnetization -0.0018590
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.007580 electrons x Angstroem
Tr[quadrupol] -14370.173528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.494596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35714E-03 rms(broyden)= 0.35575E-03
rms(prec ) = 0.49142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
11.8382 4.2084 4.2084 3.0450 1.8258 1.8258 1.8757 1.8757 1.2825 1.0854
1.0854 1.1131 0.7734 0.7734 0.0122 0.6416 0.6416 0.6401 0.5625 0.5625
0.4989 0.4308 0.3937 0.3937 0.1683 0.1676 0.1771 0.1855 0.3464 0.3464
0.3284 0.3031 0.2902 0.2779 0.2737 0.2606 0.2525 0.2458 0.2458 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15772069
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.36804600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28468989
PAW double counting = 61322.29997856 -59700.60406731
entropy T*S EENTRO = -0.00114194
eigenvalues EBANDS = -2559.40521484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39900660 eV
energy without entropy = -416.39786466 energy(sigma->0) = -416.39862595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3140
total energy-change (2. order) :-0.9116642E-04 (-0.4437936E-07)
number of electron 674.0000010 magnetization -0.0012114
augmentation part 200.1735103 magnetization -0.0003218
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.007414 electrons x Angstroem
Tr[quadrupol] -14370.172747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.439562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19410E-03 rms(broyden)= 0.19153E-03
rms(prec ) = 0.21248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
11.8384 4.9511 4.0310 3.1724 1.9371 1.9371 2.0103 1.7777 1.2178 1.2178
1.0532 1.0532 0.8195 0.8195 0.0122 0.7019 0.6157 0.5977 0.5977 0.5747
0.5747 0.4492 0.3917 0.3917 0.1683 0.1676 0.1767 0.1855 0.3653 0.3430
0.3430 0.3181 0.3009 0.2894 0.2778 0.2735 0.2536 0.2536 0.2458 0.2458
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.21275446
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.35292273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28448590
PAW double counting = 61322.25617741 -59700.56024071
entropy T*S EENTRO = -0.00114217
eigenvalues EBANDS = -2559.47528427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39909776 eV
energy without entropy = -416.39795560 energy(sigma->0) = -416.39871704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3252
total energy-change (2. order) :-0.5843025E-04 (-0.4944545E-07)
number of electron 674.0000010 magnetization -0.0005168
augmentation part 200.1735006 magnetization -0.0000153
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.007284 electrons x Angstroem
Tr[quadrupol] -14370.172914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.388395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12841E-03 rms(broyden)= 0.12450E-03
rms(prec ) = 0.13508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
11.8897 5.1278 3.9280 3.5039 2.0183 2.0183 2.0669 1.6519 1.3552 1.3552
0.9775 0.9775 1.0355 0.7746 0.7746 0.0123 0.6810 0.6173 0.6173 0.5730
0.5730 0.5133 0.4484 0.3848 0.3848 0.1684 0.1676 0.1765 0.1855 0.3488
0.3488 0.3376 0.3138 0.2979 0.2770 0.2770 0.2646 0.2380 0.2380 0.2526
0.2495 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.26392132
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.36261423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28448914
PAW double counting = 61322.25037495 -59700.55446934
entropy T*S EENTRO = -0.00114282
eigenvalues EBANDS = -2559.51678956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39915619 eV
energy without entropy = -416.39801338 energy(sigma->0) = -416.39877526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3013
total energy-change (2. order) :-0.4328040E-04 (-0.3308492E-07)
number of electron 674.0000010 magnetization -0.0003704
augmentation part 200.1735000 magnetization -0.0001058
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.007199 electrons x Angstroem
Tr[quadrupol] -14370.172353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.362364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91824E-04 rms(broyden)= 0.86278E-04
rms(prec ) = 0.93121E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
11.8779 4.7192 4.7192 3.7026 2.1099 2.1099 2.0423 1.6193 1.6193 1.3911
1.1714 0.9714 0.9714 0.7701 0.7701 0.0115 0.7008 0.6200 0.6200 0.5833
0.5833 0.5701 0.4445 0.1684 0.1676 0.1772 0.1855 0.3817 0.3817 0.3809
0.3457 0.3457 0.3376 0.2189 0.3136 0.2942 0.2431 0.2477 0.2477 0.2512
0.2632 0.2727 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28995293
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.35836303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28445065
PAW double counting = 61322.25211749 -59700.55625811
entropy T*S EENTRO = -0.00114252
eigenvalues EBANDS = -2559.54703123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39919948 eV
energy without entropy = -416.39805696 energy(sigma->0) = -416.39881864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2761
total energy-change (2. order) :-0.2673762E-04 (-0.2118261E-07)
number of electron 674.0000010 magnetization 0.0000696
augmentation part 200.1735080 magnetization 0.0002686
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.007077 electrons x Angstroem
Tr[quadrupol] -14370.173357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.314001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10293E-03 rms(broyden)= 0.98012E-04
rms(prec ) = 0.12373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
11.8908 5.3879 5.3879 3.7486 2.3881 2.1003 1.6982 1.6982 1.8341 1.3068
1.2256 0.9623 0.9623 0.8024 0.8024 0.0119 0.6764 0.6764 0.6827 0.5882
0.5882 0.5410 0.5410 0.4361 0.3878 0.3878 0.1753 0.1684 0.1676 0.1853
0.1941 0.3457 0.3457 0.3357 0.3247 0.3002 0.2959 0.2314 0.2784 0.2719
0.2547 0.2461 0.2461 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33831557
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.35231304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28440319
PAW double counting = 61322.25657473 -59700.56076749
entropy T*S EENTRO = -0.00114214
eigenvalues EBANDS = -2559.60137137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39922621 eV
energy without entropy = -416.39808408 energy(sigma->0) = -416.39884550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2830
total energy-change (2. order) :-0.1904213E-04 (-0.2737502E-07)
number of electron 674.0000010 magnetization 0.0006861
augmentation part 200.1735046 magnetization 0.0007549
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.006910 electrons x Angstroem
Tr[quadrupol] -14370.180898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.141658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15276E-03 rms(broyden)= 0.14949E-03
rms(prec ) = 0.21754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
11.7851 7.0998 5.4049 3.6239 2.3935 2.1306 1.8518 1.3989 1.2002 1.2002
1.0797 1.0797 0.7534 0.7214 0.7214 0.0157 0.6516 0.5809 0.5619 0.4800
0.4800 0.4400 0.4400 0.3908 0.1677 0.1683 0.1761 0.1950 0.3482 0.3482
0.3325 0.3325 0.2997 0.2905 0.2695 0.2379 0.2379 0.2591 0.2467 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51065926
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.35050053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28439255
PAW double counting = 61322.26065232 -59700.56486765
entropy T*S EENTRO = -0.00114239
eigenvalues EBANDS = -2559.77551316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39924525 eV
energy without entropy = -416.39810286 energy(sigma->0) = -416.39886446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2566
total energy-change (2. order) :-0.1061023E-04 (-0.1449906E-07)
number of electron 674.0000010 magnetization -0.0000297
augmentation part 200.1734924 magnetization -0.0001198
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.007025 electrons x Angstroem
Tr[quadrupol] -14370.182420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.102084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13207E-03 rms(broyden)= 0.12826E-03
rms(prec ) = 0.18213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
11.8096 6.6665 6.0630 3.6254 2.5201 2.0083 2.0083 1.3360 1.3360 1.3910
1.3910 0.8981 0.8981 0.7459 0.7459 0.0147 0.5984 0.5984 0.5951 0.5773
0.4118 0.4118 0.4299 0.3879 0.3879 0.3631 0.3631 0.1677 0.1683 0.1762
0.1944 0.3256 0.3240 0.2997 0.2905 0.2305 0.2696 0.2400 0.2574 0.2467
0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.55023340
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.34554626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28438388
PAW double counting = 61322.26755771 -59700.57173375
entropy T*S EENTRO = -0.00114349
eigenvalues EBANDS = -2559.82008170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39925587 eV
energy without entropy = -416.39811238 energy(sigma->0) = -416.39887470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2389
total energy-change (2. order) :-0.6699047E-05 (-0.1004654E-07)
number of electron 674.0000010 magnetization -0.0000297
augmentation part 200.1734924 magnetization -0.0001198
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.007023 electrons x Angstroem
Tr[quadrupol] -14370.184469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.060146 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.59217071
Ewald energy TEWEN = 353747.28644103
-Hartree energ DENC = -403635.34547926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28437364
PAW double counting = 61322.26853476 -59700.57275721
entropy T*S EENTRO = -0.00114309
eigenvalues EBANDS = -2559.86203646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39926256 eV
energy without entropy = -416.39811948 energy(sigma->0) = -416.39888153
--------------------------------------------------------------------------------------------------------
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 -73.9118 2 -73.9038 3 -73.9049 4 -73.9151 5 -73.9121
6 -73.9145 7 -73.9090 8 -73.9146 9 -73.9219 10 -73.9021
11 -73.9137 12 -73.9007 13 -73.9180 14 -73.9119 15 -73.9162
16 -73.9059 17 -74.4254 18 -74.4397 19 -74.4219 20 -74.4262
21 -74.4243 22 -74.4364 23 -74.4187 24 -74.4404 25 -74.4277
26 -74.4258 27 -74.4294 28 -74.4254 29 -74.4379 30 -74.4336
31 -74.4331 32 -74.4359 33 -74.4501 34 -74.4258 35 -74.4522
36 -74.4315 37 -74.4250 38 -74.4167 39 -74.4286 40 -74.4286
41 -74.4301 42 -74.4245 43 -74.4318 44 -74.4226 45 -74.4124
46 -74.4283 47 -74.4543 48 -74.4185 49 -73.9194 50 -73.9005
51 -73.9442 52 -73.9126 53 -73.9795 54 -73.8815 55 -73.9212
56 -73.9135 57 -73.9120 58 -73.9093 59 -73.9130 60 -73.9144
61 -73.9220 62 -73.9809 63 -73.8962 64 -73.9181 65 -39.7944
66 -38.5735 67 -39.4002 68 -40.0190 69 -76.2223 70 -76.2688
71 -76.6609 72 -75.9612 73 -94.9724
E-fermi : -0.2607 XC(G=0): -5.1322 alpha+bet : -5.3839
Fermi energy: -0.2607191264
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3342 1.00000
2 -20.8784 1.00000
3 -20.7069 1.00000
4 -19.3380 1.00000
5 -11.7709 1.00000
6 -9.8620 1.00000
7 -9.1205 1.00000
8 -8.5183 1.00000
9 -8.4945 1.00000
10 -8.0256 1.00000
11 -8.0224 1.00000
12 -8.0203 1.00000
13 -8.0192 1.00000
14 -8.0175 1.00000
15 -8.0127 1.00000
16 -7.4033 1.00000
17 -7.3394 1.00000
18 -7.1307 1.00000
19 -7.0923 1.00000
20 -7.0884 1.00000
21 -7.0813 1.00000
22 -6.9514 1.00000
23 -6.9480 1.00000
24 -6.9473 1.00000
25 -6.9414 1.00000
26 -6.9308 1.00000
27 -6.9281 1.00000
28 -6.9262 1.00000
29 -6.9240 1.00000
30 -6.9155 1.00000
31 -6.5953 1.00000
32 -6.4880 1.00000
33 -6.4858 1.00000
34 -6.4846 1.00000
35 -6.3802 1.00000
36 -6.2084 1.00000
37 -6.1872 1.00000
38 -6.1858 1.00000
39 -6.1824 1.00000
40 -6.1808 1.00000
41 -6.1782 1.00000
42 -6.1775 1.00000
43 -6.1744 1.00000
44 -6.1737 1.00000
45 -6.1722 1.00000
46 -6.1701 1.00000
47 -6.1672 1.00000
48 -6.1658 1.00000
49 -6.1626 1.00000
50 -6.1604 1.00000
51 -6.0822 1.00000
52 -6.0767 1.00000
53 -6.0761 1.00000
54 -6.0221 1.00000
55 -6.0190 1.00000
56 -6.0166 1.00000
57 -6.0142 1.00000
58 -6.0122 1.00000
59 -6.0092 1.00000
60 -5.8604 1.00000
61 -5.8255 1.00000
62 -5.8217 1.00000
63 -5.8186 1.00000
64 -5.8120 1.00000
65 -5.8099 1.00000
66 -5.7018 1.00000
67 -5.6985 1.00000
68 -5.6946 1.00000
69 -5.6930 1.00000
70 -5.6896 1.00000
71 -5.6890 1.00000
72 -5.4183 1.00000
73 -5.3497 1.00000
74 -5.3478 1.00000
75 -5.3448 1.00000
76 -5.3429 1.00000
77 -5.3417 1.00000
78 -5.3209 1.00000
79 -5.2536 1.00000
80 -5.2501 1.00000
81 -5.2116 1.00000
82 -5.1993 1.00000
83 -5.1936 1.00000
84 -5.1831 1.00000
85 -5.1807 1.00000
86 -5.1794 1.00000
87 -5.1640 1.00000
88 -5.1472 1.00000
89 -5.1437 1.00000
90 -5.1404 1.00000
91 -5.1400 1.00000
92 -5.1385 1.00000
93 -5.1128 1.00000
94 -4.7513 1.00000
95 -4.7438 1.00000
96 -4.7382 1.00000
97 -4.7295 1.00000
98 -4.7282 1.00000
99 -4.7241 1.00000
100 -4.6850 1.00000
101 -4.6827 1.00000
102 -4.6786 1.00000
103 -4.6764 1.00000
104 -4.6739 1.00000
105 -4.6720 1.00000
106 -4.6696 1.00000
107 -4.6682 1.00000
108 -4.6677 1.00000
109 -4.6661 1.00000
110 -4.6602 1.00000
111 -4.6418 1.00000
112 -4.5489 1.00000
113 -4.5440 1.00000
114 -4.5395 1.00000
115 -4.5378 1.00000
116 -4.5370 1.00000
117 -4.5336 1.00000
118 -4.3044 1.00000
119 -4.2685 1.00000
120 -4.2539 1.00000
121 -4.2527 1.00000
122 -4.2467 1.00000
123 -4.2394 1.00000
124 -4.2364 1.00000
125 -4.2339 1.00000
126 -4.2301 1.00000
127 -4.1664 1.00000
128 -4.1643 1.00000
129 -4.1565 1.00000
130 -4.1221 1.00000
131 -4.1201 1.00000
132 -4.1014 1.00000
133 -4.0907 1.00000
134 -4.0893 1.00000
135 -4.0820 1.00000
136 -4.0815 1.00000
137 -4.0077 1.00000
138 -3.9729 1.00000
139 -3.9458 1.00000
140 -3.9442 1.00000
141 -3.9420 1.00000
142 -3.9396 1.00000
143 -3.9316 1.00000
144 -3.9264 1.00000
145 -3.9260 1.00000
146 -3.9155 1.00000
147 -3.8155 1.00000
148 -3.8130 1.00000
149 -3.8021 1.00000
150 -3.7168 1.00000
151 -3.7139 1.00000
152 -3.7082 1.00000
153 -3.7056 1.00000
154 -3.7029 1.00000
155 -3.6947 1.00000
156 -3.6228 1.00000
157 -3.6166 1.00000
158 -3.6116 1.00000
159 -3.4703 1.00000
160 -3.4599 1.00000
161 -3.4577 1.00000
162 -3.4550 1.00000
163 -3.4510 1.00000
164 -3.4491 1.00000
165 -3.4130 1.00000
166 -3.3642 1.00000
167 -3.3535 1.00000
168 -3.3522 1.00000
169 -3.3448 1.00000
170 -3.3390 1.00000
171 -3.3346 1.00000
172 -3.3314 1.00000
173 -3.2951 1.00000
174 -3.2902 1.00000
175 -3.2798 1.00000
176 -3.2729 1.00000
177 -3.2657 1.00000
178 -3.2634 1.00000
179 -3.2620 1.00000
180 -3.2598 1.00000
181 -3.2577 1.00000
182 -3.2548 1.00000
183 -3.2530 1.00000
184 -3.2513 1.00000
185 -3.2492 1.00000
186 -3.2464 1.00000
187 -3.2430 1.00000
188 -3.2402 1.00000
189 -3.2383 1.00000
190 -3.2330 1.00000
191 -3.2321 1.00000
192 -3.2289 1.00000
193 -3.1980 1.00000
194 -3.1283 1.00000
195 -3.1257 1.00000
196 -3.1179 1.00000
197 -3.1135 1.00000
198 -3.1105 1.00000
199 -3.1023 1.00000
200 -3.0825 1.00000
201 -3.0665 1.00000
202 -3.0597 1.00000
203 -3.0505 1.00000
204 -3.0461 1.00000
205 -3.0375 1.00000
206 -3.0164 1.00000
207 -2.9922 1.00000
208 -2.9693 1.00000
209 -2.9598 1.00000
210 -2.9519 1.00000
211 -2.9469 1.00000
212 -2.9334 1.00000
213 -2.9281 1.00000
214 -2.9187 1.00000
215 -2.9067 1.00000
216 -2.7146 1.00000
217 -2.5885 1.00000
218 -2.5573 1.00000
219 -2.5563 1.00000
220 -2.5489 1.00000
221 -2.5466 1.00000
222 -2.5437 1.00000
223 -2.5416 1.00000
224 -2.4925 1.00000
225 -2.4908 1.00000
226 -2.4842 1.00000
227 -2.4836 1.00000
228 -2.4806 1.00000
229 -2.4650 1.00000
230 -2.4326 1.00000
231 -2.4262 1.00000
232 -2.4205 1.00000
233 -2.4037 1.00000
234 -2.3661 1.00000
235 -2.3444 1.00000
236 -2.3133 1.00000
237 -2.2857 1.00000
238 -2.2796 1.00000
239 -2.2782 1.00000
240 -2.2751 1.00000
241 -2.2736 1.00000
242 -2.2686 1.00000
243 -2.1946 1.00000
244 -2.1890 1.00000
245 -2.1865 1.00000
246 -2.1768 1.00000
247 -2.1429 1.00000
248 -2.0723 1.00000
249 -1.9113 1.00000
250 -1.9000 1.00000
251 -1.8932 1.00000
252 -1.8892 1.00000
253 -1.8875 1.00000
254 -1.8834 1.00000
255 -1.8496 1.00000
256 -1.8304 1.00000
257 -1.8148 1.00000
258 -1.8115 1.00000
259 -1.8061 1.00000
260 -1.8036 1.00000
261 -1.8017 1.00000
262 -1.7987 1.00000
263 -1.7761 1.00000
264 -1.7746 1.00000
265 -1.7707 1.00000
266 -1.7677 1.00000
267 -1.7662 1.00000
268 -1.7603 1.00000
269 -1.6056 1.00000
270 -1.5997 1.00000
271 -1.5949 1.00000
272 -1.5899 1.00000
273 -1.5867 1.00000
274 -1.5852 1.00000
275 -1.5402 1.00000
276 -1.5293 1.00000
277 -1.5273 1.00000
278 -1.5192 1.00000
279 -1.5169 1.00000
280 -1.4883 1.00000
281 -1.4823 1.00000
282 -1.4746 1.00000
283 -1.4721 1.00000
284 -1.4656 1.00000
285 -1.4551 1.00000
286 -1.4471 1.00000
287 -1.4394 1.00000
288 -1.3410 1.00000
289 -1.3247 1.00000
290 -1.3202 1.00000
291 -1.3156 1.00000
292 -1.3121 1.00000
293 -1.3048 1.00000
294 -1.3004 1.00000
295 -1.2067 1.00000
296 -1.2034 1.00000
297 -1.1995 1.00000
298 -1.0284 1.00000
299 -1.0158 1.00000
300 -0.9978 1.00000
301 -0.8024 1.00000
302 -0.7971 1.00000
303 -0.7938 1.00000
304 -0.7930 1.00000
305 -0.7901 1.00000
306 -0.7889 1.00000
307 -0.7300 1.00000
308 -0.7254 1.00000
309 -0.6544 1.00000
310 -0.6050 1.00000
311 -0.5993 1.00000
312 -0.5930 1.00000
313 -0.5908 1.00000
314 -0.5776 1.00000
315 -0.5413 1.00000
316 -0.4792 1.00000
317 -0.4701 1.00000
318 -0.4451 1.00000
319 -0.3933 1.00057
320 -0.3913 1.00069
321 -0.3897 1.00080
322 -0.2873 0.88719
323 -0.2736 0.71056
324 -0.2303 0.07657
325 -0.2288 0.06322
326 -0.2253 0.03712
327 -0.2233 0.02463
328 -0.2201 0.00710
329 -0.2175 -0.00488
330 -0.2146 -0.01510
331 -0.2140 -0.01683
332 -0.2126 -0.02071
333 -0.2049 -0.03334
334 -0.2033 -0.03446
335 -0.1962 -0.03486
336 -0.1609 -0.00807
337 -0.1599 -0.00757
338 -0.1566 -0.00608
339 -0.0235 -0.00000
340 -0.0007 -0.00000
341 0.0094 -0.00000
342 0.0177 -0.00000
343 0.0183 -0.00000
344 0.0212 -0.00000
345 0.0220 -0.00000
346 0.0271 -0.00000
347 0.0371 -0.00000
348 0.0404 -0.00000
349 0.0436 -0.00000
350 0.0455 -0.00000
351 0.0487 -0.00000
352 0.0505 -0.00000
353 0.1257 -0.00000
354 0.3234 -0.00000
355 0.3264 -0.00000
356 0.3283 -0.00000
357 0.3521 -0.00000
358 0.3528 -0.00000
359 0.3543 -0.00000
360 0.4159 -0.00000
361 0.6813 -0.00000
362 0.6952 -0.00000
363 0.7153 -0.00000
364 1.8048 0.00000
365 1.8063 0.00000
366 1.8081 0.00000
367 1.8086 0.00000
368 1.8096 0.00000
369 1.8110 0.00000
370 1.9594 0.00000
371 2.0896 0.00000
372 2.1177 0.00000
373 2.1257 0.00000
374 2.1305 0.00000
375 2.1341 0.00000
376 2.1420 0.00000
377 2.1676 0.00000
378 2.2236 0.00000
379 2.3141 0.00000
380 2.3344 0.00000
381 2.3412 0.00000
382 2.3489 0.00000
383 2.3508 0.00000
384 2.3997 0.00000
385 2.4683 0.00000
386 2.4725 0.00000
387 2.4882 0.00000
388 2.5415 0.00000
389 2.8168 0.00000
390 2.8198 0.00000
391 2.8362 0.00000
392 3.3982 0.00000
393 3.4455 0.00000
394 3.4544 0.00000
395 3.4751 0.00000
396 3.4969 0.00000
397 3.5255 0.00000
398 4.2605 0.00000
399 4.3953 0.00000
400 4.4145 0.00000
401 4.4416 0.00000
402 4.4710 0.00000
403 4.5367 0.00000
404 4.7767 0.00000
405 4.9018 0.00000
406 5.1000 0.00000
407 5.2151 0.00000
408 5.2780 0.00000
409 5.3137 0.00000
410 5.3370 0.00000
411 5.3636 0.00000
412 5.3705 0.00000
413 5.5649 0.00000
414 5.5866 0.00000
415 5.7603 0.00000
416 5.7709 0.00000
417 5.7769 0.00000
418 5.8391 0.00000
419 5.8727 0.00000
420 5.9019 0.00000
421 6.0424 0.00000
422 6.1341 0.00000
423 6.2501 0.00000
424 6.2752 0.00000
425 6.3567 0.00000
426 6.3734 0.00000
427 6.4016 0.00000
428 6.4400 0.00000
429 6.4998 0.00000
430 6.5539 0.00000
431 6.7457 0.00000
432 6.8119 0.00000
433 6.8190 0.00000
434 6.8669 0.00000
435 6.8776 0.00000
436 6.9422 0.00000
437 7.0100 0.00000
438 7.0801 0.00000
439 7.1257 0.00000
440 7.1421 0.00000
441 7.1940 0.00000
442 7.2459 0.00000
443 7.3162 0.00000
444 7.3451 0.00000
445 7.3943 0.00000
446 7.4175 0.00000
447 7.4606 0.00000
448 7.4782 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3341 1.00000
2 -20.8784 1.00000
3 -20.7067 1.00000
4 -19.3380 1.00000
5 -11.7708 1.00000
6 -9.6190 1.00000
7 -9.1224 1.00000
8 -8.9330 1.00000
9 -8.5184 1.00000
10 -8.3259 1.00000
11 -8.3238 1.00000
12 -8.2564 1.00000
13 -7.6228 1.00000
14 -7.4374 1.00000
15 -7.4349 1.00000
16 -7.3081 1.00000
17 -7.2067 1.00000
18 -7.1142 1.00000
19 -7.1048 1.00000
20 -7.0987 1.00000
21 -7.0917 1.00000
22 -7.0380 1.00000
23 -6.9209 1.00000
24 -6.9171 1.00000
25 -6.8643 1.00000
26 -6.7631 1.00000
27 -6.7619 1.00000
28 -6.7255 1.00000
29 -6.6969 1.00000
30 -6.6947 1.00000
31 -6.6288 1.00000
32 -6.5935 1.00000
33 -6.5819 1.00000
34 -6.5401 1.00000
35 -6.4805 1.00000
36 -6.4790 1.00000
37 -6.4606 1.00000
38 -6.3800 1.00000
39 -6.3721 1.00000
40 -6.3616 1.00000
41 -6.3596 1.00000
42 -6.3358 1.00000
43 -6.3320 1.00000
44 -6.2268 1.00000
45 -6.2206 1.00000
46 -6.2110 1.00000
47 -6.1730 1.00000
48 -6.1204 1.00000
49 -6.1119 1.00000
50 -6.0508 1.00000
51 -6.0483 1.00000
52 -6.0237 1.00000
53 -6.0195 1.00000
54 -5.9999 1.00000
55 -5.9960 1.00000
56 -5.9871 1.00000
57 -5.9726 1.00000
58 -5.9607 1.00000
59 -5.9579 1.00000
60 -5.9505 1.00000
61 -5.9457 1.00000
62 -5.9416 1.00000
63 -5.9383 1.00000
64 -5.8629 1.00000
65 -5.8603 1.00000
66 -5.7913 1.00000
67 -5.7878 1.00000
68 -5.7337 1.00000
69 -5.7007 1.00000
70 -5.6911 1.00000
71 -5.6177 1.00000
72 -5.6121 1.00000
73 -5.6017 1.00000
74 -5.5978 1.00000
75 -5.5338 1.00000
76 -5.5311 1.00000
77 -5.4265 1.00000
78 -5.4093 1.00000
79 -5.3606 1.00000
80 -5.2987 1.00000
81 -5.2844 1.00000
82 -5.2335 1.00000
83 -5.2299 1.00000
84 -5.1842 1.00000
85 -5.1717 1.00000
86 -5.1431 1.00000
87 -5.0824 1.00000
88 -5.0734 1.00000
89 -5.0595 1.00000
90 -5.0512 1.00000
91 -5.0156 1.00000
92 -5.0109 1.00000
93 -4.9903 1.00000
94 -4.9723 1.00000
95 -4.9449 1.00000
96 -4.8908 1.00000
97 -4.8863 1.00000
98 -4.8318 1.00000
99 -4.8238 1.00000
100 -4.7853 1.00000
101 -4.7808 1.00000
102 -4.7580 1.00000
103 -4.7525 1.00000
104 -4.7461 1.00000
105 -4.7114 1.00000
106 -4.7074 1.00000
107 -4.6325 1.00000
108 -4.6298 1.00000
109 -4.6025 1.00000
110 -4.5889 1.00000
111 -4.5662 1.00000
112 -4.5595 1.00000
113 -4.5139 1.00000
114 -4.5117 1.00000
115 -4.4766 1.00000
116 -4.3790 1.00000
117 -4.3743 1.00000
118 -4.3654 1.00000
119 -4.3366 1.00000
120 -4.3284 1.00000
121 -4.2713 1.00000
122 -4.2652 1.00000
123 -4.1917 1.00000
124 -4.1834 1.00000
125 -4.1706 1.00000
126 -4.1633 1.00000
127 -4.1452 1.00000
128 -4.1339 1.00000
129 -4.0924 1.00000
130 -4.0763 1.00000
131 -4.0675 1.00000
132 -4.0607 1.00000
133 -4.0541 1.00000
134 -4.0320 1.00000
135 -4.0000 1.00000
136 -3.9906 1.00000
137 -3.9870 1.00000
138 -3.9677 1.00000
139 -3.9495 1.00000
140 -3.9377 1.00000
141 -3.9266 1.00000
142 -3.9063 1.00000
143 -3.8892 1.00000
144 -3.8701 1.00000
145 -3.8004 1.00000
146 -3.7751 1.00000
147 -3.7690 1.00000
148 -3.7593 1.00000
149 -3.7506 1.00000
150 -3.7453 1.00000
151 -3.7400 1.00000
152 -3.7196 1.00000
153 -3.6856 1.00000
154 -3.6739 1.00000
155 -3.6594 1.00000
156 -3.6359 1.00000
157 -3.6290 1.00000
158 -3.6042 1.00000
159 -3.5967 1.00000
160 -3.5604 1.00000
161 -3.5527 1.00000
162 -3.5490 1.00000
163 -3.5435 1.00000
164 -3.5398 1.00000
165 -3.5330 1.00000
166 -3.5000 1.00000
167 -3.4898 1.00000
168 -3.4871 1.00000
169 -3.4394 1.00000
170 -3.4307 1.00000
171 -3.4236 1.00000
172 -3.4141 1.00000
173 -3.3986 1.00000
174 -3.3876 1.00000
175 -3.3830 1.00000
176 -3.3696 1.00000
177 -3.3609 1.00000
178 -3.3499 1.00000
179 -3.3453 1.00000
180 -3.3228 1.00000
181 -3.2921 1.00000
182 -3.2684 1.00000
183 -3.2589 1.00000
184 -3.2445 1.00000
185 -3.2338 1.00000
186 -3.2300 1.00000
187 -3.2219 1.00000
188 -3.2086 1.00000
189 -3.1952 1.00000
190 -3.1901 1.00000
191 -3.1846 1.00000
192 -3.1815 1.00000
193 -3.1639 1.00000
194 -3.1542 1.00000
195 -3.1470 1.00000
196 -3.1386 1.00000
197 -3.0851 1.00000
198 -3.0696 1.00000
199 -3.0449 1.00000
200 -3.0014 1.00000
201 -2.9814 1.00000
202 -2.9528 1.00000
203 -2.9145 1.00000
204 -2.8986 1.00000
205 -2.8897 1.00000
206 -2.8788 1.00000
207 -2.8654 1.00000
208 -2.8247 1.00000
209 -2.7872 1.00000
210 -2.7714 1.00000
211 -2.7667 1.00000
212 -2.7608 1.00000
213 -2.7422 1.00000
214 -2.6364 1.00000
215 -2.6115 1.00000
216 -2.6034 1.00000
217 -2.5977 1.00000
218 -2.5890 1.00000
219 -2.5534 1.00000
220 -2.5432 1.00000
221 -2.4609 1.00000
222 -2.4359 1.00000
223 -2.4305 1.00000
224 -2.4279 1.00000
225 -2.4246 1.00000
226 -2.4198 1.00000
227 -2.4167 1.00000
228 -2.4072 1.00000
229 -2.3924 1.00000
230 -2.3861 1.00000
231 -2.3807 1.00000
232 -2.3639 1.00000
233 -2.3518 1.00000
234 -2.3307 1.00000
235 -2.3166 1.00000
236 -2.3120 1.00000
237 -2.2743 1.00000
238 -2.2268 1.00000
239 -2.2229 1.00000
240 -2.2077 1.00000
241 -2.2008 1.00000
242 -2.1643 1.00000
243 -2.1557 1.00000
244 -2.1286 1.00000
245 -2.0793 1.00000
246 -2.0434 1.00000
247 -2.0183 1.00000
248 -1.9942 1.00000
249 -1.9812 1.00000
250 -1.9693 1.00000
251 -1.9524 1.00000
252 -1.9430 1.00000
253 -1.8614 1.00000
254 -1.8535 1.00000
255 -1.8366 1.00000
256 -1.8070 1.00000
257 -1.7638 1.00000
258 -1.7610 1.00000
259 -1.6723 1.00000
260 -1.6568 1.00000
261 -1.6518 1.00000
262 -1.6300 1.00000
263 -1.6264 1.00000
264 -1.6117 1.00000
265 -1.6087 1.00000
266 -1.5660 1.00000
267 -1.5542 1.00000
268 -1.4844 1.00000
269 -1.4667 1.00000
270 -1.4488 1.00000
271 -1.4450 1.00000
272 -1.4416 1.00000
273 -1.4287 1.00000
274 -1.3965 1.00000
275 -1.3841 1.00000
276 -1.3691 1.00000
277 -1.3632 1.00000
278 -1.3594 1.00000
279 -1.3549 1.00000
280 -1.3449 1.00000
281 -1.3233 1.00000
282 -1.3166 1.00000
283 -1.3076 1.00000
284 -1.2745 1.00000
285 -1.2630 1.00000
286 -1.2381 1.00000
287 -1.2299 1.00000
288 -1.2060 1.00000
289 -1.1941 1.00000
290 -1.1581 1.00000
291 -1.1530 1.00000
292 -1.1115 1.00000
293 -1.0948 1.00000
294 -1.0932 1.00000
295 -1.0901 1.00000
296 -1.0797 1.00000
297 -1.0538 1.00000
298 -0.9337 1.00000
299 -0.9271 1.00000
300 -0.8931 1.00000
301 -0.8784 1.00000
302 -0.8699 1.00000
303 -0.8637 1.00000
304 -0.8387 1.00000
305 -0.8178 1.00000
306 -0.8069 1.00000
307 -0.7620 1.00000
308 -0.7519 1.00000
309 -0.7347 1.00000
310 -0.7027 1.00000
311 -0.6891 1.00000
312 -0.6861 1.00000
313 -0.6772 1.00000
314 -0.6366 1.00000
315 -0.6248 1.00000
316 -0.6210 1.00000
317 -0.5782 1.00000
318 -0.5732 1.00000
319 -0.5640 1.00000
320 -0.5568 1.00000
321 -0.5091 1.00000
322 -0.5016 1.00000
323 -0.4712 1.00000
324 -0.4686 1.00000
325 -0.4491 1.00000
326 -0.4448 1.00000
327 -0.4415 1.00000
328 -0.4271 1.00001
329 -0.4240 1.00002
330 -0.3954 1.00047
331 -0.3881 1.00093
332 -0.3790 1.00207
333 -0.3777 1.00229
334 -0.3735 1.00321
335 -0.3602 1.00825
336 -0.3505 1.01458
337 -0.2704 0.66029
338 -0.2527 0.36682
339 -0.2480 0.29282
340 -0.2441 0.23509
341 -0.1955 -0.03457
342 -0.1903 -0.03145
343 -0.1849 -0.02694
344 -0.1768 -0.01951
345 -0.1744 -0.01744
346 -0.1711 -0.01472
347 -0.1458 -0.00272
348 -0.1429 -0.00214
349 -0.0217 -0.00000
350 0.0102 -0.00000
351 0.0170 -0.00000
352 0.0430 -0.00000
353 0.0464 -0.00000
354 0.0739 -0.00000
355 0.0780 -0.00000
356 0.0889 -0.00000
357 0.2826 -0.00000
358 0.3955 -0.00000
359 0.4160 -0.00000
360 0.4182 -0.00000
361 0.5159 -0.00000
362 0.5503 -0.00000
363 0.5980 -0.00000
364 0.6052 -0.00000
365 0.6573 -0.00000
366 1.2270 0.00000
367 1.3504 0.00000
368 1.3602 0.00000
369 1.4391 0.00000
370 1.5238 0.00000
371 1.6185 0.00000
372 1.6581 0.00000
373 1.7238 0.00000
374 1.7267 0.00000
375 1.8286 0.00000
376 1.8848 0.00000
377 2.0407 0.00000
378 2.0628 0.00000
379 2.2129 0.00000
380 2.2476 0.00000
381 2.3886 0.00000
382 2.7022 0.00000
383 2.7195 0.00000
384 2.7438 0.00000
385 2.7816 0.00000
386 2.9622 0.00000
387 3.0428 0.00000
388 3.2661 0.00000
389 3.2729 0.00000
390 3.2929 0.00000
391 3.3254 0.00000
392 3.7066 0.00000
393 3.7626 0.00000
394 3.8986 0.00000
395 3.9505 0.00000
396 3.9997 0.00000
397 4.0459 0.00000
398 4.0668 0.00000
399 4.1918 0.00000
400 4.2166 0.00000
401 4.6758 0.00000
402 4.9836 0.00000
403 5.0029 0.00000
404 5.0457 0.00000
405 5.0745 0.00000
406 5.1993 0.00000
407 5.2712 0.00000
408 5.3584 0.00000
409 5.3733 0.00000
410 5.4087 0.00000
411 5.4447 0.00000
412 5.4995 0.00000
413 5.6012 0.00000
414 5.6979 0.00000
415 5.7490 0.00000
416 5.8086 0.00000
417 5.8502 0.00000
418 5.8815 0.00000
419 5.9088 0.00000
420 5.9339 0.00000
421 5.9399 0.00000
422 5.9518 0.00000
423 5.9701 0.00000
424 5.9996 0.00000
425 6.0227 0.00000
426 6.0728 0.00000
427 6.2006 0.00000
428 6.2640 0.00000
429 6.3827 0.00000
430 6.4568 0.00000
431 6.4952 0.00000
432 6.5709 0.00000
433 6.6192 0.00000
434 6.6787 0.00000
435 6.6998 0.00000
436 6.7346 0.00000
437 6.7524 0.00000
438 6.7811 0.00000
439 6.8312 0.00000
440 6.8916 0.00000
441 6.9019 0.00000
442 6.9363 0.00000
443 6.9465 0.00000
444 7.0514 0.00000
445 7.0879 0.00000
446 7.1900 0.00000
447 7.2454 0.00000
448 7.4741 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3341 1.00000
2 -20.8784 1.00000
3 -20.7068 1.00000
4 -19.3380 1.00000
5 -11.7708 1.00000
6 -9.6190 1.00000
7 -9.1224 1.00000
8 -8.9326 1.00000
9 -8.5191 1.00000
10 -8.3262 1.00000
11 -8.3230 1.00000
12 -8.2566 1.00000
13 -7.6225 1.00000
14 -7.4373 1.00000
15 -7.4354 1.00000
16 -7.3076 1.00000
17 -7.2104 1.00000
18 -7.1155 1.00000
19 -7.1047 1.00000
20 -7.0970 1.00000
21 -7.0920 1.00000
22 -7.0320 1.00000
23 -6.9209 1.00000
24 -6.9189 1.00000
25 -6.8642 1.00000
26 -6.7632 1.00000
27 -6.7618 1.00000
28 -6.7257 1.00000
29 -6.6970 1.00000
30 -6.6957 1.00000
31 -6.6229 1.00000
32 -6.5956 1.00000
33 -6.5828 1.00000
34 -6.5416 1.00000
35 -6.4798 1.00000
36 -6.4787 1.00000
37 -6.4618 1.00000
38 -6.3817 1.00000
39 -6.3697 1.00000
40 -6.3608 1.00000
41 -6.3598 1.00000
42 -6.3347 1.00000
43 -6.3325 1.00000
44 -6.2264 1.00000
45 -6.2209 1.00000
46 -6.2063 1.00000
47 -6.1662 1.00000
48 -6.1252 1.00000
49 -6.1117 1.00000
50 -6.0545 1.00000
51 -6.0504 1.00000
52 -6.0289 1.00000
53 -6.0207 1.00000
54 -6.0039 1.00000
55 -5.9957 1.00000
56 -5.9808 1.00000
57 -5.9706 1.00000
58 -5.9615 1.00000
59 -5.9588 1.00000
60 -5.9541 1.00000
61 -5.9442 1.00000
62 -5.9404 1.00000
63 -5.9392 1.00000
64 -5.8682 1.00000
65 -5.8602 1.00000
66 -5.7919 1.00000
67 -5.7889 1.00000
68 -5.7269 1.00000
69 -5.7054 1.00000
70 -5.6898 1.00000
71 -5.6216 1.00000
72 -5.6118 1.00000
73 -5.6019 1.00000
74 -5.5992 1.00000
75 -5.5343 1.00000
76 -5.5306 1.00000
77 -5.4408 1.00000
78 -5.4098 1.00000
79 -5.3592 1.00000
80 -5.2931 1.00000
81 -5.2717 1.00000
82 -5.2321 1.00000
83 -5.2278 1.00000
84 -5.1823 1.00000
85 -5.1797 1.00000
86 -5.1408 1.00000
87 -5.0820 1.00000
88 -5.0751 1.00000
89 -5.0561 1.00000
90 -5.0477 1.00000
91 -5.0128 1.00000
92 -5.0092 1.00000
93 -4.9884 1.00000
94 -4.9807 1.00000
95 -4.9404 1.00000
96 -4.8893 1.00000
97 -4.8855 1.00000
98 -4.8301 1.00000
99 -4.8243 1.00000
100 -4.7847 1.00000
101 -4.7817 1.00000
102 -4.7596 1.00000
103 -4.7489 1.00000
104 -4.7470 1.00000
105 -4.7101 1.00000
106 -4.7065 1.00000
107 -4.6338 1.00000
108 -4.6277 1.00000
109 -4.5971 1.00000
110 -4.5959 1.00000
111 -4.5649 1.00000
112 -4.5561 1.00000
113 -4.5142 1.00000
114 -4.5105 1.00000
115 -4.4783 1.00000
116 -4.3805 1.00000
117 -4.3742 1.00000
118 -4.3691 1.00000
119 -4.3364 1.00000
120 -4.3305 1.00000
121 -4.2704 1.00000
122 -4.2618 1.00000
123 -4.1998 1.00000
124 -4.1817 1.00000
125 -4.1713 1.00000
126 -4.1689 1.00000
127 -4.1579 1.00000
128 -4.1355 1.00000
129 -4.0840 1.00000
130 -4.0769 1.00000
131 -4.0615 1.00000
132 -4.0597 1.00000
133 -4.0556 1.00000
134 -4.0329 1.00000
135 -4.0034 1.00000
136 -3.9962 1.00000
137 -3.9869 1.00000
138 -3.9690 1.00000
139 -3.9475 1.00000
140 -3.9378 1.00000
141 -3.9286 1.00000
142 -3.8993 1.00000
143 -3.8827 1.00000
144 -3.8639 1.00000
145 -3.8091 1.00000
146 -3.7763 1.00000
147 -3.7665 1.00000
148 -3.7593 1.00000
149 -3.7565 1.00000
150 -3.7452 1.00000
151 -3.7388 1.00000
152 -3.7171 1.00000
153 -3.6843 1.00000
154 -3.6734 1.00000
155 -3.6610 1.00000
156 -3.6319 1.00000
157 -3.6280 1.00000
158 -3.6063 1.00000
159 -3.5975 1.00000
160 -3.5611 1.00000
161 -3.5532 1.00000
162 -3.5482 1.00000
163 -3.5418 1.00000
164 -3.5354 1.00000
165 -3.5268 1.00000
166 -3.4973 1.00000
167 -3.4886 1.00000
168 -3.4865 1.00000
169 -3.4406 1.00000
170 -3.4301 1.00000
171 -3.4227 1.00000
172 -3.4153 1.00000
173 -3.3920 1.00000
174 -3.3856 1.00000
175 -3.3798 1.00000
176 -3.3646 1.00000
177 -3.3566 1.00000
178 -3.3506 1.00000
179 -3.3452 1.00000
180 -3.3118 1.00000
181 -3.2935 1.00000
182 -3.2652 1.00000
183 -3.2595 1.00000
184 -3.2445 1.00000
185 -3.2358 1.00000
186 -3.2309 1.00000
187 -3.2168 1.00000
188 -3.2084 1.00000
189 -3.1994 1.00000
190 -3.1929 1.00000
191 -3.1887 1.00000
192 -3.1862 1.00000
193 -3.1690 1.00000
194 -3.1543 1.00000
195 -3.1504 1.00000
196 -3.1347 1.00000
197 -3.0938 1.00000
198 -3.0846 1.00000
199 -3.0491 1.00000
200 -2.9900 1.00000
201 -2.9813 1.00000
202 -2.9658 1.00000
203 -2.9150 1.00000
204 -2.8939 1.00000
205 -2.8907 1.00000
206 -2.8770 1.00000
207 -2.8678 1.00000
208 -2.8351 1.00000
209 -2.7818 1.00000
210 -2.7718 1.00000
211 -2.7678 1.00000
212 -2.7600 1.00000
213 -2.7245 1.00000
214 -2.6544 1.00000
215 -2.6075 1.00000
216 -2.6031 1.00000
217 -2.5947 1.00000
218 -2.5873 1.00000
219 -2.5651 1.00000
220 -2.5355 1.00000
221 -2.4721 1.00000
222 -2.4366 1.00000
223 -2.4332 1.00000
224 -2.4278 1.00000
225 -2.4242 1.00000
226 -2.4197 1.00000
227 -2.4134 1.00000
228 -2.4110 1.00000
229 -2.3998 1.00000
230 -2.3893 1.00000
231 -2.3702 1.00000
232 -2.3612 1.00000
233 -2.3475 1.00000
234 -2.3252 1.00000
235 -2.3178 1.00000
236 -2.2987 1.00000
237 -2.2964 1.00000
238 -2.2223 1.00000
239 -2.2165 1.00000
240 -2.2136 1.00000
241 -2.2062 1.00000
242 -2.1659 1.00000
243 -2.1508 1.00000
244 -2.1240 1.00000
245 -2.0597 1.00000
246 -2.0425 1.00000
247 -2.0166 1.00000
248 -2.0013 1.00000
249 -1.9857 1.00000
250 -1.9699 1.00000
251 -1.9506 1.00000
252 -1.9430 1.00000
253 -1.8646 1.00000
254 -1.8541 1.00000
255 -1.8360 1.00000
256 -1.8245 1.00000
257 -1.7633 1.00000
258 -1.7596 1.00000
259 -1.6743 1.00000
260 -1.6569 1.00000
261 -1.6544 1.00000
262 -1.6301 1.00000
263 -1.6223 1.00000
264 -1.6117 1.00000
265 -1.6092 1.00000
266 -1.5666 1.00000
267 -1.5497 1.00000
268 -1.4821 1.00000
269 -1.4667 1.00000
270 -1.4473 1.00000
271 -1.4444 1.00000
272 -1.4358 1.00000
273 -1.4257 1.00000
274 -1.3991 1.00000
275 -1.3857 1.00000
276 -1.3689 1.00000
277 -1.3626 1.00000
278 -1.3605 1.00000
279 -1.3560 1.00000
280 -1.3433 1.00000
281 -1.3232 1.00000
282 -1.3173 1.00000
283 -1.3012 1.00000
284 -1.2874 1.00000
285 -1.2600 1.00000
286 -1.2410 1.00000
287 -1.2310 1.00000
288 -1.2097 1.00000
289 -1.1991 1.00000
290 -1.1586 1.00000
291 -1.1529 1.00000
292 -1.1116 1.00000
293 -1.0958 1.00000
294 -1.0937 1.00000
295 -1.0845 1.00000
296 -1.0795 1.00000
297 -1.0538 1.00000
298 -0.9322 1.00000
299 -0.9260 1.00000
300 -0.8935 1.00000
301 -0.8787 1.00000
302 -0.8706 1.00000
303 -0.8645 1.00000
304 -0.8212 1.00000
305 -0.8168 1.00000
306 -0.8107 1.00000
307 -0.7620 1.00000
308 -0.7519 1.00000
309 -0.7374 1.00000
310 -0.7024 1.00000
311 -0.6914 1.00000
312 -0.6866 1.00000
313 -0.6683 1.00000
314 -0.6371 1.00000
315 -0.6248 1.00000
316 -0.6212 1.00000
317 -0.5817 1.00000
318 -0.5693 1.00000
319 -0.5673 1.00000
320 -0.5530 1.00000
321 -0.5103 1.00000
322 -0.5034 1.00000
323 -0.4746 1.00000
324 -0.4676 1.00000
325 -0.4473 1.00000
326 -0.4446 1.00000
327 -0.4388 1.00000
328 -0.4281 1.00001
329 -0.4232 1.00002
330 -0.3955 1.00046
331 -0.3864 1.00108
332 -0.3825 1.00153
333 -0.3771 1.00242
334 -0.3735 1.00322
335 -0.3644 1.00626
336 -0.3481 1.01651
337 -0.2739 0.71425
338 -0.2548 0.39989
339 -0.2492 0.31117
340 -0.2437 0.22962
341 -0.1968 -0.03505
342 -0.1910 -0.03198
343 -0.1851 -0.02713
344 -0.1797 -0.02209
345 -0.1775 -0.02014
346 -0.1705 -0.01429
347 -0.1452 -0.00259
348 -0.1428 -0.00212
349 -0.0216 -0.00000
350 0.0105 -0.00000
351 0.0177 -0.00000
352 0.0472 -0.00000
353 0.0496 -0.00000
354 0.0756 -0.00000
355 0.0798 -0.00000
356 0.0895 -0.00000
357 0.2819 -0.00000
358 0.3960 -0.00000
359 0.4163 -0.00000
360 0.4188 -0.00000
361 0.5166 -0.00000
362 0.5493 -0.00000
363 0.5985 -0.00000
364 0.6096 -0.00000
365 0.6624 -0.00000
366 1.2274 0.00000
367 1.3500 0.00000
368 1.3579 0.00000
369 1.4445 0.00000
370 1.5235 0.00000
371 1.6221 0.00000
372 1.6564 0.00000
373 1.7241 0.00000
374 1.7249 0.00000
375 1.8332 0.00000
376 1.8731 0.00000
377 2.0451 0.00000
378 2.0539 0.00000
379 2.2055 0.00000
380 2.2414 0.00000
381 2.3905 0.00000
382 2.6955 0.00000
383 2.7315 0.00000
384 2.7440 0.00000
385 2.7927 0.00000
386 2.9490 0.00000
387 3.0203 0.00000
388 3.2698 0.00000
389 3.2731 0.00000
390 3.3021 0.00000
391 3.3293 0.00000
392 3.7069 0.00000
393 3.7602 0.00000
394 3.9002 0.00000
395 3.9408 0.00000
396 4.0059 0.00000
397 4.0467 0.00000
398 4.0782 0.00000
399 4.1940 0.00000
400 4.2192 0.00000
401 4.7353 0.00000
402 4.9737 0.00000
403 4.9927 0.00000
404 5.0072 0.00000
405 5.0940 0.00000
406 5.2114 0.00000
407 5.2620 0.00000
408 5.2980 0.00000
409 5.3839 0.00000
410 5.4142 0.00000
411 5.4295 0.00000
412 5.4922 0.00000
413 5.6405 0.00000
414 5.6892 0.00000
415 5.7137 0.00000
416 5.7851 0.00000
417 5.8677 0.00000
418 5.8960 0.00000
419 5.9090 0.00000
420 5.9363 0.00000
421 5.9400 0.00000
422 5.9464 0.00000
423 5.9928 0.00000
424 6.0240 0.00000
425 6.0458 0.00000
426 6.1048 0.00000
427 6.1990 0.00000
428 6.2513 0.00000
429 6.3979 0.00000
430 6.4677 0.00000
431 6.4900 0.00000
432 6.5518 0.00000
433 6.6148 0.00000
434 6.6682 0.00000
435 6.7095 0.00000
436 6.7303 0.00000
437 6.7565 0.00000
438 6.7962 0.00000
439 6.8163 0.00000
440 6.8535 0.00000
441 6.9021 0.00000
442 6.9480 0.00000
443 7.0035 0.00000
444 7.0300 0.00000
445 7.0895 0.00000
446 7.1305 0.00000
447 7.2032 0.00000
448 7.2578 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3341 1.00000
2 -20.8783 1.00000
3 -20.7068 1.00000
4 -19.3380 1.00000
5 -11.7708 1.00000
6 -9.6192 1.00000
7 -9.1228 1.00000
8 -8.9330 1.00000
9 -8.5176 1.00000
10 -8.3260 1.00000
11 -8.3239 1.00000
12 -8.2561 1.00000
13 -7.6222 1.00000
14 -7.4365 1.00000
15 -7.4338 1.00000
16 -7.3110 1.00000
17 -7.2071 1.00000
18 -7.1170 1.00000
19 -7.1048 1.00000
20 -7.1025 1.00000
21 -7.0908 1.00000
22 -7.0360 1.00000
23 -6.9198 1.00000
24 -6.9166 1.00000
25 -6.8641 1.00000
26 -6.7638 1.00000
27 -6.7617 1.00000
28 -6.7236 1.00000
29 -6.6957 1.00000
30 -6.6938 1.00000
31 -6.6252 1.00000
32 -6.5949 1.00000
33 -6.5885 1.00000
34 -6.5384 1.00000
35 -6.4818 1.00000
36 -6.4793 1.00000
37 -6.4568 1.00000
38 -6.3798 1.00000
39 -6.3714 1.00000
40 -6.3634 1.00000
41 -6.3588 1.00000
42 -6.3358 1.00000
43 -6.3326 1.00000
44 -6.2268 1.00000
45 -6.2234 1.00000
46 -6.2065 1.00000
47 -6.1653 1.00000
48 -6.1266 1.00000
49 -6.1111 1.00000
50 -6.0475 1.00000
51 -6.0466 1.00000
52 -6.0287 1.00000
53 -6.0179 1.00000
54 -6.0045 1.00000
55 -5.9965 1.00000
56 -5.9762 1.00000
57 -5.9718 1.00000
58 -5.9602 1.00000
59 -5.9561 1.00000
60 -5.9557 1.00000
61 -5.9442 1.00000
62 -5.9422 1.00000
63 -5.9404 1.00000
64 -5.8673 1.00000
65 -5.8612 1.00000
66 -5.7921 1.00000
67 -5.7887 1.00000
68 -5.7275 1.00000
69 -5.7060 1.00000
70 -5.6904 1.00000
71 -5.6201 1.00000
72 -5.6110 1.00000
73 -5.6021 1.00000
74 -5.5992 1.00000
75 -5.5361 1.00000
76 -5.5332 1.00000
77 -5.4394 1.00000
78 -5.4071 1.00000
79 -5.3633 1.00000
80 -5.2964 1.00000
81 -5.2686 1.00000
82 -5.2329 1.00000
83 -5.2225 1.00000
84 -5.1807 1.00000
85 -5.1766 1.00000
86 -5.1475 1.00000
87 -5.0813 1.00000
88 -5.0707 1.00000
89 -5.0605 1.00000
90 -5.0463 1.00000
91 -5.0163 1.00000
92 -5.0111 1.00000
93 -4.9855 1.00000
94 -4.9776 1.00000
95 -4.9512 1.00000
96 -4.8909 1.00000
97 -4.8836 1.00000
98 -4.8299 1.00000
99 -4.8208 1.00000
100 -4.7855 1.00000
101 -4.7784 1.00000
102 -4.7566 1.00000
103 -4.7501 1.00000
104 -4.7469 1.00000
105 -4.7170 1.00000
106 -4.7107 1.00000
107 -4.6326 1.00000
108 -4.6275 1.00000
109 -4.6033 1.00000
110 -4.5959 1.00000
111 -4.5644 1.00000
112 -4.5539 1.00000
113 -4.5131 1.00000
114 -4.5119 1.00000
115 -4.4755 1.00000
116 -4.3847 1.00000
117 -4.3774 1.00000
118 -4.3718 1.00000
119 -4.3341 1.00000
120 -4.3294 1.00000
121 -4.2631 1.00000
122 -4.2544 1.00000
123 -4.1909 1.00000
124 -4.1864 1.00000
125 -4.1733 1.00000
126 -4.1626 1.00000
127 -4.1369 1.00000
128 -4.1316 1.00000
129 -4.1093 1.00000
130 -4.0653 1.00000
131 -4.0615 1.00000
132 -4.0609 1.00000
133 -4.0475 1.00000
134 -4.0206 1.00000
135 -4.0084 1.00000
136 -3.9936 1.00000
137 -3.9893 1.00000
138 -3.9788 1.00000
139 -3.9539 1.00000
140 -3.9471 1.00000
141 -3.9274 1.00000
142 -3.9141 1.00000
143 -3.8808 1.00000
144 -3.8551 1.00000
145 -3.7980 1.00000
146 -3.7664 1.00000
147 -3.7648 1.00000
148 -3.7554 1.00000
149 -3.7510 1.00000
150 -3.7461 1.00000
151 -3.7424 1.00000
152 -3.7166 1.00000
153 -3.6766 1.00000
154 -3.6735 1.00000
155 -3.6567 1.00000
156 -3.6403 1.00000
157 -3.6377 1.00000
158 -3.6034 1.00000
159 -3.5948 1.00000
160 -3.5673 1.00000
161 -3.5625 1.00000
162 -3.5575 1.00000
163 -3.5485 1.00000
164 -3.5401 1.00000
165 -3.5362 1.00000
166 -3.5141 1.00000
167 -3.5064 1.00000
168 -3.4886 1.00000
169 -3.4394 1.00000
170 -3.4333 1.00000
171 -3.4245 1.00000
172 -3.4127 1.00000
173 -3.4000 1.00000
174 -3.3904 1.00000
175 -3.3852 1.00000
176 -3.3799 1.00000
177 -3.3577 1.00000
178 -3.3546 1.00000
179 -3.3476 1.00000
180 -3.3238 1.00000
181 -3.2879 1.00000
182 -3.2744 1.00000
183 -3.2673 1.00000
184 -3.2408 1.00000
185 -3.2340 1.00000
186 -3.2301 1.00000
187 -3.2112 1.00000
188 -3.1936 1.00000
189 -3.1913 1.00000
190 -3.1853 1.00000
191 -3.1733 1.00000
192 -3.1694 1.00000
193 -3.1631 1.00000
194 -3.1577 1.00000
195 -3.1442 1.00000
196 -3.1385 1.00000
197 -3.0845 1.00000
198 -3.0599 1.00000
199 -3.0471 1.00000
200 -2.9967 1.00000
201 -2.9834 1.00000
202 -2.9735 1.00000
203 -2.9067 1.00000
204 -2.8954 1.00000
205 -2.8922 1.00000
206 -2.8771 1.00000
207 -2.8733 1.00000
208 -2.8284 1.00000
209 -2.7808 1.00000
210 -2.7728 1.00000
211 -2.7696 1.00000
212 -2.7625 1.00000
213 -2.7288 1.00000
214 -2.6436 1.00000
215 -2.6097 1.00000
216 -2.6019 1.00000
217 -2.5953 1.00000
218 -2.5829 1.00000
219 -2.5716 1.00000
220 -2.5252 1.00000
221 -2.4719 1.00000
222 -2.4372 1.00000
223 -2.4322 1.00000
224 -2.4308 1.00000
225 -2.4263 1.00000
226 -2.4198 1.00000
227 -2.4115 1.00000
228 -2.4078 1.00000
229 -2.4033 1.00000
230 -2.3966 1.00000
231 -2.3775 1.00000
232 -2.3582 1.00000
233 -2.3538 1.00000
234 -2.3196 1.00000
235 -2.3146 1.00000
236 -2.2999 1.00000
237 -2.2934 1.00000
238 -2.2291 1.00000
239 -2.2228 1.00000
240 -2.2072 1.00000
241 -2.1998 1.00000
242 -2.1647 1.00000
243 -2.1452 1.00000
244 -2.1312 1.00000
245 -2.0593 1.00000
246 -2.0454 1.00000
247 -2.0131 1.00000
248 -2.0074 1.00000
249 -1.9722 1.00000
250 -1.9631 1.00000
251 -1.9579 1.00000
252 -1.9428 1.00000
253 -1.8614 1.00000
254 -1.8545 1.00000
255 -1.8345 1.00000
256 -1.8244 1.00000
257 -1.7608 1.00000
258 -1.7589 1.00000
259 -1.6689 1.00000
260 -1.6624 1.00000
261 -1.6586 1.00000
262 -1.6300 1.00000
263 -1.6268 1.00000
264 -1.6112 1.00000
265 -1.6050 1.00000
266 -1.5672 1.00000
267 -1.5511 1.00000
268 -1.4803 1.00000
269 -1.4636 1.00000
270 -1.4528 1.00000
271 -1.4454 1.00000
272 -1.4409 1.00000
273 -1.4330 1.00000
274 -1.3898 1.00000
275 -1.3877 1.00000
276 -1.3720 1.00000
277 -1.3617 1.00000
278 -1.3597 1.00000
279 -1.3510 1.00000
280 -1.3461 1.00000
281 -1.3207 1.00000
282 -1.3149 1.00000
283 -1.3077 1.00000
284 -1.2848 1.00000
285 -1.2614 1.00000
286 -1.2458 1.00000
287 -1.2295 1.00000
288 -1.2096 1.00000
289 -1.1894 1.00000
290 -1.1563 1.00000
291 -1.1526 1.00000
292 -1.1072 1.00000
293 -1.0965 1.00000
294 -1.0920 1.00000
295 -1.0862 1.00000
296 -1.0785 1.00000
297 -1.0612 1.00000
298 -0.9321 1.00000
299 -0.9252 1.00000
300 -0.9010 1.00000
301 -0.8833 1.00000
302 -0.8715 1.00000
303 -0.8661 1.00000
304 -0.8278 1.00000
305 -0.8201 1.00000
306 -0.8063 1.00000
307 -0.7641 1.00000
308 -0.7532 1.00000
309 -0.7321 1.00000
310 -0.7042 1.00000
311 -0.6893 1.00000
312 -0.6878 1.00000
313 -0.6695 1.00000
314 -0.6375 1.00000
315 -0.6245 1.00000
316 -0.6217 1.00000
317 -0.5780 1.00000
318 -0.5713 1.00000
319 -0.5645 1.00000
320 -0.5595 1.00000
321 -0.5130 1.00000
322 -0.5035 1.00000
323 -0.4717 1.00000
324 -0.4689 1.00000
325 -0.4508 1.00000
326 -0.4461 1.00000
327 -0.4408 1.00000
328 -0.4317 1.00001
329 -0.4245 1.00002
330 -0.3936 1.00056
331 -0.3880 1.00094
332 -0.3792 1.00202
333 -0.3766 1.00251
334 -0.3639 1.00649
335 -0.3568 1.01020
336 -0.3454 1.01882
337 -0.2640 0.55517
338 -0.2487 0.30256
339 -0.2462 0.26507
340 -0.2383 0.16003
341 -0.1913 -0.03218
342 -0.1864 -0.02827
343 -0.1788 -0.02129
344 -0.1759 -0.01874
345 -0.1735 -0.01663
346 -0.1718 -0.01526
347 -0.1449 -0.00253
348 -0.1428 -0.00213
349 -0.0098 -0.00000
350 0.0074 -0.00000
351 0.0174 -0.00000
352 0.0380 -0.00000
353 0.0385 -0.00000
354 0.0703 -0.00000
355 0.0728 -0.00000
356 0.0890 -0.00000
357 0.2816 -0.00000
358 0.4003 -0.00000
359 0.4167 -0.00000
360 0.4172 -0.00000
361 0.5135 -0.00000
362 0.5443 -0.00000
363 0.5979 -0.00000
364 0.6062 -0.00000
365 0.6641 -0.00000
366 1.2286 0.00000
367 1.3552 0.00000
368 1.3604 0.00000
369 1.4419 0.00000
370 1.5010 0.00000
371 1.6215 0.00000
372 1.6631 0.00000
373 1.7237 0.00000
374 1.7253 0.00000
375 1.8258 0.00000
376 1.8987 0.00000
377 2.0481 0.00000
378 2.0517 0.00000
379 2.2283 0.00000
380 2.2318 0.00000
381 2.3744 0.00000
382 2.6933 0.00000
383 2.7301 0.00000
384 2.7582 0.00000
385 2.7720 0.00000
386 2.9516 0.00000
387 3.0151 0.00000
388 3.2664 0.00000
389 3.2758 0.00000
390 3.2935 0.00000
391 3.3302 0.00000
392 3.7145 0.00000
393 3.7618 0.00000
394 3.8875 0.00000
395 3.9521 0.00000
396 3.9970 0.00000
397 4.0502 0.00000
398 4.0580 0.00000
399 4.1906 0.00000
400 4.2229 0.00000
401 4.7211 0.00000
402 4.9494 0.00000
403 4.9922 0.00000
404 5.0107 0.00000
405 5.0709 0.00000
406 5.2198 0.00000
407 5.2970 0.00000
408 5.3224 0.00000
409 5.3885 0.00000
410 5.4118 0.00000
411 5.4484 0.00000
412 5.5624 0.00000
413 5.6055 0.00000
414 5.6946 0.00000
415 5.7075 0.00000
416 5.8038 0.00000
417 5.8372 0.00000
418 5.8814 0.00000
419 5.9164 0.00000
420 5.9287 0.00000
421 5.9376 0.00000
422 5.9468 0.00000
423 5.9554 0.00000
424 5.9874 0.00000
425 6.0213 0.00000
426 6.1214 0.00000
427 6.2166 0.00000
428 6.2261 0.00000
429 6.4110 0.00000
430 6.4555 0.00000
431 6.4942 0.00000
432 6.6014 0.00000
433 6.6348 0.00000
434 6.6770 0.00000
435 6.7135 0.00000
436 6.7281 0.00000
437 6.7530 0.00000
438 6.7642 0.00000
439 6.8044 0.00000
440 6.8581 0.00000
441 6.8849 0.00000
442 6.9037 0.00000
443 6.9692 0.00000
444 6.9848 0.00000
445 7.0277 0.00000
446 7.1406 0.00000
447 7.2203 0.00000
448 7.2832 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3342 1.00000
2 -20.8784 1.00000
3 -20.7068 1.00000
4 -19.3381 1.00000
5 -11.7708 1.00000
6 -9.1927 1.00000
7 -9.1548 1.00000
8 -9.1473 1.00000
9 -9.0801 1.00000
10 -8.5173 1.00000
11 -7.8216 1.00000
12 -7.8123 1.00000
13 -7.8051 1.00000
14 -7.4549 1.00000
15 -7.4532 1.00000
16 -7.4505 1.00000
17 -7.1326 1.00000
18 -6.9902 1.00000
19 -6.9837 1.00000
20 -6.9791 1.00000
21 -6.9738 1.00000
22 -6.9723 1.00000
23 -6.9706 1.00000
24 -6.7293 1.00000
25 -6.7069 1.00000
26 -6.6908 1.00000
27 -6.6813 1.00000
28 -6.6787 1.00000
29 -6.6768 1.00000
30 -6.6211 1.00000
31 -6.6184 1.00000
32 -6.6159 1.00000
33 -6.6148 1.00000
34 -6.6110 1.00000
35 -6.6097 1.00000
36 -6.5575 1.00000
37 -6.4775 1.00000
38 -6.4756 1.00000
39 -6.4677 1.00000
40 -6.4651 1.00000
41 -6.4614 1.00000
42 -6.4547 1.00000
43 -6.4187 1.00000
44 -6.4154 1.00000
45 -6.4097 1.00000
46 -6.3720 1.00000
47 -6.1737 1.00000
48 -6.1729 1.00000
49 -6.1694 1.00000
50 -6.1683 1.00000
51 -6.1662 1.00000
52 -6.1652 1.00000
53 -6.0503 1.00000
54 -6.0438 1.00000
55 -6.0408 1.00000
56 -5.9941 1.00000
57 -5.9775 1.00000
58 -5.9735 1.00000
59 -5.9702 1.00000
60 -5.9671 1.00000
61 -5.9648 1.00000
62 -5.7099 1.00000
63 -5.6922 1.00000
64 -5.6880 1.00000
65 -5.6734 1.00000
66 -5.6713 1.00000
67 -5.6672 1.00000
68 -5.6649 1.00000
69 -5.6635 1.00000
70 -5.6558 1.00000
71 -5.6372 1.00000
72 -5.6288 1.00000
73 -5.6245 1.00000
74 -5.5507 1.00000
75 -5.5362 1.00000
76 -5.5295 1.00000
77 -5.5244 1.00000
78 -5.5225 1.00000
79 -5.5191 1.00000
80 -5.4269 1.00000
81 -5.4027 1.00000
82 -5.3999 1.00000
83 -5.3096 1.00000
84 -5.1865 1.00000
85 -5.1840 1.00000
86 -5.1717 1.00000
87 -5.0631 1.00000
88 -5.0555 1.00000
89 -5.0534 1.00000
90 -5.0487 1.00000
91 -5.0471 1.00000
92 -5.0375 1.00000
93 -5.0272 1.00000
94 -5.0248 1.00000
95 -5.0202 1.00000
96 -5.0135 1.00000
97 -4.9869 1.00000
98 -4.9067 1.00000
99 -4.9041 1.00000
100 -4.9016 1.00000
101 -4.7979 1.00000
102 -4.7189 1.00000
103 -4.7159 1.00000
104 -4.7042 1.00000
105 -4.7008 1.00000
106 -4.6979 1.00000
107 -4.6919 1.00000
108 -4.6792 1.00000
109 -4.5612 1.00000
110 -4.5572 1.00000
111 -4.5546 1.00000
112 -4.4417 1.00000
113 -4.4396 1.00000
114 -4.4307 1.00000
115 -4.3518 1.00000
116 -4.3388 1.00000
117 -4.3347 1.00000
118 -4.3285 1.00000
119 -4.3235 1.00000
120 -4.3210 1.00000
121 -4.3166 1.00000
122 -4.3134 1.00000
123 -4.3092 1.00000
124 -4.3057 1.00000
125 -4.3034 1.00000
126 -4.2900 1.00000
127 -4.1249 1.00000
128 -4.0554 1.00000
129 -4.0320 1.00000
130 -4.0282 1.00000
131 -4.0170 1.00000
132 -4.0001 1.00000
133 -3.9954 1.00000
134 -3.9932 1.00000
135 -3.9849 1.00000
136 -3.9460 1.00000
137 -3.9415 1.00000
138 -3.9232 1.00000
139 -3.8714 1.00000
140 -3.8659 1.00000
141 -3.8577 1.00000
142 -3.8558 1.00000
143 -3.8447 1.00000
144 -3.8365 1.00000
145 -3.8192 1.00000
146 -3.7674 1.00000
147 -3.7564 1.00000
148 -3.7509 1.00000
149 -3.7452 1.00000
150 -3.7435 1.00000
151 -3.7379 1.00000
152 -3.7322 1.00000
153 -3.7186 1.00000
154 -3.7013 1.00000
155 -3.6900 1.00000
156 -3.6813 1.00000
157 -3.6720 1.00000
158 -3.6580 1.00000
159 -3.6559 1.00000
160 -3.6326 1.00000
161 -3.6075 1.00000
162 -3.6024 1.00000
163 -3.5807 1.00000
164 -3.5504 1.00000
165 -3.5423 1.00000
166 -3.5291 1.00000
167 -3.4704 1.00000
168 -3.4684 1.00000
169 -3.4653 1.00000
170 -3.4627 1.00000
171 -3.4565 1.00000
172 -3.4527 1.00000
173 -3.4455 1.00000
174 -3.4428 1.00000
175 -3.4398 1.00000
176 -3.4211 1.00000
177 -3.4113 1.00000
178 -3.4002 1.00000
179 -3.3771 1.00000
180 -3.3703 1.00000
181 -3.3626 1.00000
182 -3.3361 1.00000
183 -3.3203 1.00000
184 -3.3134 1.00000
185 -3.3058 1.00000
186 -3.2874 1.00000
187 -3.2773 1.00000
188 -3.2508 1.00000
189 -3.2151 1.00000
190 -3.1752 1.00000
191 -3.1501 1.00000
192 -3.1412 1.00000
193 -3.1350 1.00000
194 -3.1315 1.00000
195 -3.1145 1.00000
196 -3.0689 1.00000
197 -3.0324 1.00000
198 -3.0225 1.00000
199 -3.0137 1.00000
200 -3.0081 1.00000
201 -2.9971 1.00000
202 -2.9604 1.00000
203 -2.9476 1.00000
204 -2.9457 1.00000
205 -2.8802 1.00000
206 -2.8616 1.00000
207 -2.8412 1.00000
208 -2.8366 1.00000
209 -2.7426 1.00000
210 -2.7287 1.00000
211 -2.7163 1.00000
212 -2.6300 1.00000
213 -2.4857 1.00000
214 -2.4680 1.00000
215 -2.4613 1.00000
216 -2.4306 1.00000
217 -2.3896 1.00000
218 -2.3808 1.00000
219 -2.3761 1.00000
220 -2.3729 1.00000
221 -2.3712 1.00000
222 -2.3642 1.00000
223 -2.3459 1.00000
224 -2.3398 1.00000
225 -2.3333 1.00000
226 -2.2881 1.00000
227 -2.2850 1.00000
228 -2.2723 1.00000
229 -2.2662 1.00000
230 -2.2365 1.00000
231 -2.2312 1.00000
232 -2.2234 1.00000
233 -2.2191 1.00000
234 -2.2160 1.00000
235 -2.2122 1.00000
236 -2.1986 1.00000
237 -2.1880 1.00000
238 -2.1790 1.00000
239 -2.1083 1.00000
240 -2.1030 1.00000
241 -2.0975 1.00000
242 -2.0935 1.00000
243 -2.0854 1.00000
244 -2.0829 1.00000
245 -2.0654 1.00000
246 -2.0455 1.00000
247 -1.9863 1.00000
248 -1.9624 1.00000
249 -1.9582 1.00000
250 -1.9531 1.00000
251 -1.9470 1.00000
252 -1.9383 1.00000
253 -1.9297 1.00000
254 -1.9257 1.00000
255 -1.9153 1.00000
256 -1.9004 1.00000
257 -1.8989 1.00000
258 -1.8634 1.00000
259 -1.8598 1.00000
260 -1.8566 1.00000
261 -1.8216 1.00000
262 -1.6330 1.00000
263 -1.6176 1.00000
264 -1.5582 1.00000
265 -1.5196 1.00000
266 -1.5074 1.00000
267 -1.4995 1.00000
268 -1.4585 1.00000
269 -1.4560 1.00000
270 -1.4505 1.00000
271 -1.4461 1.00000
272 -1.4440 1.00000
273 -1.4267 1.00000
274 -1.3479 1.00000
275 -1.3436 1.00000
276 -1.3309 1.00000
277 -1.2482 1.00000
278 -1.2425 1.00000
279 -1.2402 1.00000
280 -1.2365 1.00000
281 -1.2338 1.00000
282 -1.2320 1.00000
283 -1.2205 1.00000
284 -1.2059 1.00000
285 -1.1800 1.00000
286 -1.1127 1.00000
287 -1.1055 1.00000
288 -1.0893 1.00000
289 -1.0840 1.00000
290 -1.0810 1.00000
291 -1.0757 1.00000
292 -1.0741 1.00000
293 -1.0669 1.00000
294 -1.0641 1.00000
295 -1.0597 1.00000
296 -1.0529 1.00000
297 -1.0411 1.00000
298 -1.0378 1.00000
299 -1.0328 1.00000
300 -1.0258 1.00000
301 -0.9694 1.00000
302 -0.9634 1.00000
303 -0.9253 1.00000
304 -0.8688 1.00000
305 -0.7888 1.00000
306 -0.7813 1.00000
307 -0.7785 1.00000
308 -0.7723 1.00000
309 -0.7658 1.00000
310 -0.7569 1.00000
311 -0.6711 1.00000
312 -0.6670 1.00000
313 -0.6632 1.00000
314 -0.5951 1.00000
315 -0.5913 1.00000
316 -0.5883 1.00000
317 -0.5877 1.00000
318 -0.5824 1.00000
319 -0.5709 1.00000
320 -0.5587 1.00000
321 -0.5523 1.00000
322 -0.5462 1.00000
323 -0.5003 1.00000
324 -0.4891 1.00000
325 -0.4889 1.00000
326 -0.4849 1.00000
327 -0.4825 1.00000
328 -0.4813 1.00000
329 -0.4449 1.00000
330 -0.4398 1.00000
331 -0.4372 1.00000
332 -0.4330 1.00001
333 -0.4288 1.00001
334 -0.4286 1.00001
335 -0.4217 1.00003
336 -0.4188 1.00004
337 -0.4151 1.00006
338 -0.4120 1.00008
339 -0.4061 1.00015
340 -0.3932 1.00058
341 -0.3867 1.00106
342 -0.3683 1.00475
343 -0.3248 1.03500
344 -0.1501 -0.00380
345 -0.1471 -0.00301
346 -0.1414 -0.00190
347 -0.1380 -0.00142
348 -0.1323 -0.00085
349 -0.1269 -0.00051
350 -0.0963 -0.00002
351 -0.0908 -0.00001
352 -0.0883 -0.00001
353 0.1924 -0.00000
354 0.1940 -0.00000
355 0.2006 -0.00000
356 0.2042 -0.00000
357 0.2071 -0.00000
358 0.2100 -0.00000
359 0.4207 -0.00000
360 0.4240 -0.00000
361 0.4314 -0.00000
362 0.4344 -0.00000
363 0.4368 -0.00000
364 0.4394 -0.00000
365 0.5414 -0.00000
366 0.5606 -0.00000
367 0.5842 -0.00000
368 0.9569 -0.00000
369 0.9835 -0.00000
370 1.0586 -0.00000
371 1.4265 0.00000
372 1.4636 0.00000
373 1.4792 0.00000
374 1.4829 0.00000
375 1.5029 0.00000
376 1.5555 0.00000
377 2.3105 0.00000
378 2.5084 0.00000
379 2.5469 0.00000
380 2.5855 0.00000
381 2.6595 0.00000
382 2.6771 0.00000
383 2.7606 0.00000
384 3.0419 0.00000
385 3.0457 0.00000
386 3.0523 0.00000
387 3.5072 0.00000
388 3.5197 0.00000
389 3.5278 0.00000
390 3.6759 0.00000
391 3.7398 0.00000
392 3.7629 0.00000
393 3.7744 0.00000
394 3.7986 0.00000
395 3.8215 0.00000
396 3.9793 0.00000
397 3.9876 0.00000
398 4.0181 0.00000
399 4.3826 0.00000
400 4.3911 0.00000
401 4.4137 0.00000
402 4.6420 0.00000
403 4.6713 0.00000
404 4.6945 0.00000
405 4.7131 0.00000
406 5.0634 0.00000
407 5.1674 0.00000
408 5.2120 0.00000
409 5.3295 0.00000
410 5.3903 0.00000
411 5.4526 0.00000
412 5.5362 0.00000
413 5.6472 0.00000
414 5.7184 0.00000
415 5.7498 0.00000
416 5.7688 0.00000
417 5.8107 0.00000
418 5.8418 0.00000
419 5.9061 0.00000
420 5.9745 0.00000
421 6.0085 0.00000
422 6.0873 0.00000
423 6.1683 0.00000
424 6.2065 0.00000
425 6.2961 0.00000
426 6.3286 0.00000
427 6.3402 0.00000
428 6.4109 0.00000
429 6.4265 0.00000
430 6.4403 0.00000
431 6.4596 0.00000
432 6.5074 0.00000
433 6.5342 0.00000
434 6.5832 0.00000
435 6.5990 0.00000
436 6.6207 0.00000
437 6.7419 0.00000
438 6.7958 0.00000
439 6.8808 0.00000
440 6.9449 0.00000
441 6.9628 0.00000
442 6.9937 0.00000
443 7.2491 0.00000
444 7.3238 0.00000
445 7.3949 0.00000
446 7.4667 0.00000
447 7.4950 0.00000
448 7.5557 0.00000
Fermi energy: -0.2607191264
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3342 1.00000
2 -20.8784 1.00000
3 -20.7069 1.00000
4 -19.3380 1.00000
5 -11.7709 1.00000
6 -9.8620 1.00000
7 -9.1205 1.00000
8 -8.5183 1.00000
9 -8.4945 1.00000
10 -8.0256 1.00000
11 -8.0224 1.00000
12 -8.0203 1.00000
13 -8.0192 1.00000
14 -8.0175 1.00000
15 -8.0127 1.00000
16 -7.4033 1.00000
17 -7.3394 1.00000
18 -7.1307 1.00000
19 -7.0923 1.00000
20 -7.0884 1.00000
21 -7.0813 1.00000
22 -6.9514 1.00000
23 -6.9480 1.00000
24 -6.9473 1.00000
25 -6.9414 1.00000
26 -6.9308 1.00000
27 -6.9281 1.00000
28 -6.9262 1.00000
29 -6.9240 1.00000
30 -6.9155 1.00000
31 -6.5953 1.00000
32 -6.4880 1.00000
33 -6.4858 1.00000
34 -6.4846 1.00000
35 -6.3802 1.00000
36 -6.2084 1.00000
37 -6.1872 1.00000
38 -6.1858 1.00000
39 -6.1824 1.00000
40 -6.1808 1.00000
41 -6.1782 1.00000
42 -6.1775 1.00000
43 -6.1744 1.00000
44 -6.1737 1.00000
45 -6.1722 1.00000
46 -6.1701 1.00000
47 -6.1672 1.00000
48 -6.1658 1.00000
49 -6.1626 1.00000
50 -6.1604 1.00000
51 -6.0822 1.00000
52 -6.0767 1.00000
53 -6.0761 1.00000
54 -6.0221 1.00000
55 -6.0190 1.00000
56 -6.0166 1.00000
57 -6.0142 1.00000
58 -6.0122 1.00000
59 -6.0092 1.00000
60 -5.8604 1.00000
61 -5.8255 1.00000
62 -5.8217 1.00000
63 -5.8186 1.00000
64 -5.8120 1.00000
65 -5.8099 1.00000
66 -5.7018 1.00000
67 -5.6985 1.00000
68 -5.6946 1.00000
69 -5.6930 1.00000
70 -5.6896 1.00000
71 -5.6890 1.00000
72 -5.4183 1.00000
73 -5.3497 1.00000
74 -5.3478 1.00000
75 -5.3448 1.00000
76 -5.3429 1.00000
77 -5.3417 1.00000
78 -5.3209 1.00000
79 -5.2536 1.00000
80 -5.2501 1.00000
81 -5.2116 1.00000
82 -5.1993 1.00000
83 -5.1936 1.00000
84 -5.1831 1.00000
85 -5.1807 1.00000
86 -5.1794 1.00000
87 -5.1640 1.00000
88 -5.1472 1.00000
89 -5.1437 1.00000
90 -5.1404 1.00000
91 -5.1400 1.00000
92 -5.1385 1.00000
93 -5.1128 1.00000
94 -4.7513 1.00000
95 -4.7438 1.00000
96 -4.7382 1.00000
97 -4.7295 1.00000
98 -4.7282 1.00000
99 -4.7241 1.00000
100 -4.6850 1.00000
101 -4.6827 1.00000
102 -4.6786 1.00000
103 -4.6764 1.00000
104 -4.6739 1.00000
105 -4.6720 1.00000
106 -4.6696 1.00000
107 -4.6682 1.00000
108 -4.6677 1.00000
109 -4.6661 1.00000
110 -4.6602 1.00000
111 -4.6418 1.00000
112 -4.5489 1.00000
113 -4.5440 1.00000
114 -4.5395 1.00000
115 -4.5378 1.00000
116 -4.5370 1.00000
117 -4.5336 1.00000
118 -4.3044 1.00000
119 -4.2685 1.00000
120 -4.2539 1.00000
121 -4.2527 1.00000
122 -4.2467 1.00000
123 -4.2394 1.00000
124 -4.2364 1.00000
125 -4.2339 1.00000
126 -4.2301 1.00000
127 -4.1664 1.00000
128 -4.1643 1.00000
129 -4.1565 1.00000
130 -4.1221 1.00000
131 -4.1201 1.00000
132 -4.1014 1.00000
133 -4.0907 1.00000
134 -4.0893 1.00000
135 -4.0820 1.00000
136 -4.0815 1.00000
137 -4.0077 1.00000
138 -3.9729 1.00000
139 -3.9458 1.00000
140 -3.9442 1.00000
141 -3.9420 1.00000
142 -3.9396 1.00000
143 -3.9316 1.00000
144 -3.9264 1.00000
145 -3.9260 1.00000
146 -3.9155 1.00000
147 -3.8155 1.00000
148 -3.8130 1.00000
149 -3.8021 1.00000
150 -3.7168 1.00000
151 -3.7139 1.00000
152 -3.7082 1.00000
153 -3.7056 1.00000
154 -3.7029 1.00000
155 -3.6947 1.00000
156 -3.6228 1.00000
157 -3.6166 1.00000
158 -3.6116 1.00000
159 -3.4703 1.00000
160 -3.4599 1.00000
161 -3.4577 1.00000
162 -3.4550 1.00000
163 -3.4510 1.00000
164 -3.4491 1.00000
165 -3.4130 1.00000
166 -3.3642 1.00000
167 -3.3535 1.00000
168 -3.3522 1.00000
169 -3.3448 1.00000
170 -3.3390 1.00000
171 -3.3346 1.00000
172 -3.3314 1.00000
173 -3.2951 1.00000
174 -3.2902 1.00000
175 -3.2798 1.00000
176 -3.2729 1.00000
177 -3.2657 1.00000
178 -3.2634 1.00000
179 -3.2620 1.00000
180 -3.2598 1.00000
181 -3.2578 1.00000
182 -3.2548 1.00000
183 -3.2530 1.00000
184 -3.2513 1.00000
185 -3.2492 1.00000
186 -3.2464 1.00000
187 -3.2430 1.00000
188 -3.2402 1.00000
189 -3.2383 1.00000
190 -3.2330 1.00000
191 -3.2321 1.00000
192 -3.2290 1.00000
193 -3.1980 1.00000
194 -3.1283 1.00000
195 -3.1257 1.00000
196 -3.1179 1.00000
197 -3.1135 1.00000
198 -3.1105 1.00000
199 -3.1023 1.00000
200 -3.0825 1.00000
201 -3.0665 1.00000
202 -3.0597 1.00000
203 -3.0505 1.00000
204 -3.0461 1.00000
205 -3.0375 1.00000
206 -3.0164 1.00000
207 -2.9922 1.00000
208 -2.9693 1.00000
209 -2.9598 1.00000
210 -2.9519 1.00000
211 -2.9469 1.00000
212 -2.9334 1.00000
213 -2.9281 1.00000
214 -2.9187 1.00000
215 -2.9067 1.00000
216 -2.7146 1.00000
217 -2.5885 1.00000
218 -2.5573 1.00000
219 -2.5563 1.00000
220 -2.5489 1.00000
221 -2.5466 1.00000
222 -2.5437 1.00000
223 -2.5416 1.00000
224 -2.4926 1.00000
225 -2.4908 1.00000
226 -2.4842 1.00000
227 -2.4836 1.00000
228 -2.4806 1.00000
229 -2.4650 1.00000
230 -2.4326 1.00000
231 -2.4262 1.00000
232 -2.4205 1.00000
233 -2.4037 1.00000
234 -2.3661 1.00000
235 -2.3444 1.00000
236 -2.3133 1.00000
237 -2.2857 1.00000
238 -2.2796 1.00000
239 -2.2782 1.00000
240 -2.2751 1.00000
241 -2.2736 1.00000
242 -2.2686 1.00000
243 -2.1946 1.00000
244 -2.1890 1.00000
245 -2.1865 1.00000
246 -2.1768 1.00000
247 -2.1429 1.00000
248 -2.0723 1.00000
249 -1.9113 1.00000
250 -1.9000 1.00000
251 -1.8932 1.00000
252 -1.8892 1.00000
253 -1.8875 1.00000
254 -1.8834 1.00000
255 -1.8496 1.00000
256 -1.8304 1.00000
257 -1.8148 1.00000
258 -1.8116 1.00000
259 -1.8061 1.00000
260 -1.8036 1.00000
261 -1.8017 1.00000
262 -1.7987 1.00000
263 -1.7761 1.00000
264 -1.7747 1.00000
265 -1.7707 1.00000
266 -1.7677 1.00000
267 -1.7662 1.00000
268 -1.7603 1.00000
269 -1.6056 1.00000
270 -1.5997 1.00000
271 -1.5949 1.00000
272 -1.5899 1.00000
273 -1.5867 1.00000
274 -1.5852 1.00000
275 -1.5402 1.00000
276 -1.5293 1.00000
277 -1.5273 1.00000
278 -1.5192 1.00000
279 -1.5169 1.00000
280 -1.4884 1.00000
281 -1.4823 1.00000
282 -1.4746 1.00000
283 -1.4721 1.00000
284 -1.4656 1.00000
285 -1.4551 1.00000
286 -1.4471 1.00000
287 -1.4394 1.00000
288 -1.3410 1.00000
289 -1.3247 1.00000
290 -1.3202 1.00000
291 -1.3156 1.00000
292 -1.3121 1.00000
293 -1.3048 1.00000
294 -1.3004 1.00000
295 -1.2067 1.00000
296 -1.2034 1.00000
297 -1.1995 1.00000
298 -1.0284 1.00000
299 -1.0158 1.00000
300 -0.9978 1.00000
301 -0.8024 1.00000
302 -0.7971 1.00000
303 -0.7938 1.00000
304 -0.7930 1.00000
305 -0.7901 1.00000
306 -0.7889 1.00000
307 -0.7300 1.00000
308 -0.7254 1.00000
309 -0.6544 1.00000
310 -0.6050 1.00000
311 -0.5993 1.00000
312 -0.5930 1.00000
313 -0.5908 1.00000
314 -0.5776 1.00000
315 -0.5413 1.00000
316 -0.4792 1.00000
317 -0.4702 1.00000
318 -0.4451 1.00000
319 -0.3933 1.00057
320 -0.3913 1.00069
321 -0.3897 1.00080
322 -0.2873 0.88726
323 -0.2736 0.71067
324 -0.2303 0.07663
325 -0.2288 0.06328
326 -0.2253 0.03717
327 -0.2234 0.02467
328 -0.2202 0.00713
329 -0.2175 -0.00485
330 -0.2146 -0.01508
331 -0.2140 -0.01681
332 -0.2126 -0.02070
333 -0.2049 -0.03333
334 -0.2033 -0.03446
335 -0.1962 -0.03486
336 -0.1609 -0.00807
337 -0.1599 -0.00757
338 -0.1566 -0.00608
339 -0.0235 -0.00000
340 -0.0007 -0.00000
341 0.0094 -0.00000
342 0.0176 -0.00000
343 0.0182 -0.00000
344 0.0212 -0.00000
345 0.0220 -0.00000
346 0.0270 -0.00000
347 0.0371 -0.00000
348 0.0404 -0.00000
349 0.0436 -0.00000
350 0.0455 -0.00000
351 0.0486 -0.00000
352 0.0505 -0.00000
353 0.1257 -0.00000
354 0.3234 -0.00000
355 0.3264 -0.00000
356 0.3283 -0.00000
357 0.3521 -0.00000
358 0.3527 -0.00000
359 0.3543 -0.00000
360 0.4159 -0.00000
361 0.6813 -0.00000
362 0.6952 -0.00000
363 0.7153 -0.00000
364 1.8048 0.00000
365 1.8063 0.00000
366 1.8081 0.00000
367 1.8086 0.00000
368 1.8096 0.00000
369 1.8110 0.00000
370 1.9594 0.00000
371 2.0896 0.00000
372 2.1177 0.00000
373 2.1257 0.00000
374 2.1305 0.00000
375 2.1341 0.00000
376 2.1420 0.00000
377 2.1676 0.00000
378 2.2236 0.00000
379 2.3141 0.00000
380 2.3344 0.00000
381 2.3412 0.00000
382 2.3489 0.00000
383 2.3508 0.00000
384 2.3997 0.00000
385 2.4683 0.00000
386 2.4725 0.00000
387 2.4882 0.00000
388 2.5415 0.00000
389 2.8168 0.00000
390 2.8198 0.00000
391 2.8362 0.00000
392 3.3982 0.00000
393 3.4455 0.00000
394 3.4544 0.00000
395 3.4751 0.00000
396 3.4969 0.00000
397 3.5255 0.00000
398 4.2605 0.00000
399 4.3959 0.00000
400 4.4146 0.00000
401 4.4417 0.00000
402 4.4710 0.00000
403 4.5369 0.00000
404 4.7840 0.00000
405 4.9077 0.00000
406 5.1002 0.00000
407 5.2206 0.00000
408 5.2782 0.00000
409 5.3144 0.00000
410 5.3370 0.00000
411 5.3637 0.00000
412 5.3712 0.00000
413 5.5778 0.00000
414 5.6171 0.00000
415 5.7605 0.00000
416 5.7743 0.00000
417 5.7982 0.00000
418 5.8489 0.00000
419 5.8762 0.00000
420 5.9020 0.00000
421 6.0621 0.00000
422 6.1463 0.00000
423 6.2518 0.00000
424 6.2783 0.00000
425 6.3575 0.00000
426 6.3779 0.00000
427 6.4058 0.00000
428 6.4428 0.00000
429 6.5015 0.00000
430 6.5532 0.00000
431 6.7695 0.00000
432 6.8474 0.00000
433 6.8539 0.00000
434 6.9130 0.00000
435 6.9299 0.00000
436 6.9682 0.00000
437 7.0832 0.00000
438 7.1431 0.00000
439 7.2115 0.00000
440 7.3322 0.00000
441 7.3655 0.00000
442 7.4044 0.00000
443 7.4188 0.00000
444 7.4507 0.00000
445 7.5031 0.00000
446 7.5253 0.00000
447 7.5925 0.00000
448 7.5976 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.3341 1.00000
2 -20.8784 1.00000
3 -20.7067 1.00000
4 -19.3380 1.00000
5 -11.7708 1.00000
6 -9.6190 1.00000
7 -9.1224 1.00000
8 -8.9330 1.00000
9 -8.5183 1.00000
10 -8.3259 1.00000
11 -8.3238 1.00000
12 -8.2564 1.00000
13 -7.6228 1.00000
14 -7.4374 1.00000
15 -7.4349 1.00000
16 -7.3081 1.00000
17 -7.2066 1.00000
18 -7.1142 1.00000
19 -7.1048 1.00000
20 -7.0987 1.00000
21 -7.0917 1.00000
22 -7.0380 1.00000
23 -6.9209 1.00000
24 -6.9171 1.00000
25 -6.8643 1.00000
26 -6.7631 1.00000
27 -6.7619 1.00000
28 -6.7255 1.00000
29 -6.6969 1.00000
30 -6.6947 1.00000
31 -6.6288 1.00000
32 -6.5935 1.00000
33 -6.5819 1.00000
34 -6.5401 1.00000
35 -6.4805 1.00000
36 -6.4790 1.00000
37 -6.4606 1.00000
38 -6.3800 1.00000
39 -6.3721 1.00000
40 -6.3616 1.00000
41 -6.3596 1.00000
42 -6.3358 1.00000
43 -6.3320 1.00000
44 -6.2268 1.00000
45 -6.2206 1.00000
46 -6.2110 1.00000
47 -6.1730 1.00000
48 -6.1204 1.00000
49 -6.1119 1.00000
50 -6.0508 1.00000
51 -6.0483 1.00000
52 -6.0237 1.00000
53 -6.0195 1.00000
54 -5.9999 1.00000
55 -5.9960 1.00000
56 -5.9871 1.00000
57 -5.9726 1.00000
58 -5.9607 1.00000
59 -5.9579 1.00000
60 -5.9505 1.00000
61 -5.9457 1.00000
62 -5.9416 1.00000
63 -5.9383 1.00000
64 -5.8629 1.00000
65 -5.8603 1.00000
66 -5.7913 1.00000
67 -5.7878 1.00000
68 -5.7337 1.00000
69 -5.7007 1.00000
70 -5.6911 1.00000
71 -5.6177 1.00000
72 -5.6121 1.00000
73 -5.6017 1.00000
74 -5.5978 1.00000
75 -5.5338 1.00000
76 -5.5311 1.00000
77 -5.4265 1.00000
78 -5.4093 1.00000
79 -5.3606 1.00000
80 -5.2987 1.00000
81 -5.2844 1.00000
82 -5.2335 1.00000
83 -5.2299 1.00000
84 -5.1842 1.00000
85 -5.1717 1.00000
86 -5.1431 1.00000
87 -5.0824 1.00000
88 -5.0734 1.00000
89 -5.0595 1.00000
90 -5.0512 1.00000
91 -5.0156 1.00000
92 -5.0109 1.00000
93 -4.9903 1.00000
94 -4.9723 1.00000
95 -4.9449 1.00000
96 -4.8908 1.00000
97 -4.8863 1.00000
98 -4.8318 1.00000
99 -4.8238 1.00000
100 -4.7853 1.00000
101 -4.7808 1.00000
102 -4.7580 1.00000
103 -4.7525 1.00000
104 -4.7461 1.00000
105 -4.7114 1.00000
106 -4.7074 1.00000
107 -4.6325 1.00000
108 -4.6298 1.00000
109 -4.6025 1.00000
110 -4.5889 1.00000
111 -4.5662 1.00000
112 -4.5595 1.00000
113 -4.5139 1.00000
114 -4.5117 1.00000
115 -4.4766 1.00000
116 -4.3790 1.00000
117 -4.3743 1.00000
118 -4.3654 1.00000
119 -4.3366 1.00000
120 -4.3284 1.00000
121 -4.2713 1.00000
122 -4.2652 1.00000
123 -4.1917 1.00000
124 -4.1834 1.00000
125 -4.1706 1.00000
126 -4.1633 1.00000
127 -4.1452 1.00000
128 -4.1339 1.00000
129 -4.0924 1.00000
130 -4.0763 1.00000
131 -4.0675 1.00000
132 -4.0607 1.00000
133 -4.0541 1.00000
134 -4.0320 1.00000
135 -4.0000 1.00000
136 -3.9906 1.00000
137 -3.9870 1.00000
138 -3.9677 1.00000
139 -3.9495 1.00000
140 -3.9377 1.00000
141 -3.9266 1.00000
142 -3.9063 1.00000
143 -3.8892 1.00000
144 -3.8701 1.00000
145 -3.8004 1.00000
146 -3.7751 1.00000
147 -3.7690 1.00000
148 -3.7593 1.00000
149 -3.7506 1.00000
150 -3.7453 1.00000
151 -3.7400 1.00000
152 -3.7196 1.00000
153 -3.6856 1.00000
154 -3.6739 1.00000
155 -3.6594 1.00000
156 -3.6359 1.00000
157 -3.6290 1.00000
158 -3.6042 1.00000
159 -3.5967 1.00000
160 -3.5604 1.00000
161 -3.5527 1.00000
162 -3.5490 1.00000
163 -3.5435 1.00000
164 -3.5398 1.00000
165 -3.5330 1.00000
166 -3.5000 1.00000
167 -3.4898 1.00000
168 -3.4871 1.00000
169 -3.4394 1.00000
170 -3.4307 1.00000
171 -3.4236 1.00000
172 -3.4141 1.00000
173 -3.3986 1.00000
174 -3.3876 1.00000
175 -3.3830 1.00000
176 -3.3696 1.00000
177 -3.3609 1.00000
178 -3.3499 1.00000
179 -3.3453 1.00000
180 -3.3228 1.00000
181 -3.2921 1.00000
182 -3.2685 1.00000
183 -3.2589 1.00000
184 -3.2445 1.00000
185 -3.2338 1.00000
186 -3.2300 1.00000
187 -3.2219 1.00000
188 -3.2086 1.00000
189 -3.1952 1.00000
190 -3.1901 1.00000
191 -3.1846 1.00000
192 -3.1815 1.00000
193 -3.1639 1.00000
194 -3.1542 1.00000
195 -3.1470 1.00000
196 -3.1386 1.00000
197 -3.0851 1.00000
198 -3.0696 1.00000
199 -3.0449 1.00000
200 -3.0014 1.00000
201 -2.9814 1.00000
202 -2.9528 1.00000
203 -2.9145 1.00000
204 -2.8986 1.00000
205 -2.8897 1.00000
206 -2.8788 1.00000
207 -2.8654 1.00000
208 -2.8247 1.00000
209 -2.7872 1.00000
210 -2.7714 1.00000
211 -2.7667 1.00000
212 -2.7608 1.00000
213 -2.7422 1.00000
214 -2.6364 1.00000
215 -2.6115 1.00000
216 -2.6034 1.00000
217 -2.5977 1.00000
218 -2.5890 1.00000
219 -2.5534 1.00000
220 -2.5432 1.00000
221 -2.4609 1.00000
222 -2.4359 1.00000
223 -2.4305 1.00000
224 -2.4279 1.00000
225 -2.4246 1.00000
226 -2.4198 1.00000
227 -2.4167 1.00000
228 -2.4072 1.00000
229 -2.3924 1.00000
230 -2.3861 1.00000
231 -2.3807 1.00000
232 -2.3639 1.00000
233 -2.3518 1.00000
234 -2.3307 1.00000
235 -2.3166 1.00000
236 -2.3120 1.00000
237 -2.2743 1.00000
238 -2.2268 1.00000
239 -2.2229 1.00000
240 -2.2077 1.00000
241 -2.2008 1.00000
242 -2.1643 1.00000
243 -2.1557 1.00000
244 -2.1286 1.00000
245 -2.0793 1.00000
246 -2.0434 1.00000
247 -2.0183 1.00000
248 -1.9942 1.00000
249 -1.9812 1.00000
250 -1.9693 1.00000
251 -1.9524 1.00000
252 -1.9431 1.00000
253 -1.8614 1.00000
254 -1.8535 1.00000
255 -1.8366 1.00000
256 -1.8070 1.00000
257 -1.7638 1.00000
258 -1.7610 1.00000
259 -1.6723 1.00000
260 -1.6568 1.00000
261 -1.6518 1.00000
262 -1.6300 1.00000
263 -1.6264 1.00000
264 -1.6117 1.00000
265 -1.6087 1.00000
266 -1.5660 1.00000
267 -1.5542 1.00000
268 -1.4844 1.00000
269 -1.4667 1.00000
270 -1.4488 1.00000
271 -1.4450 1.00000
272 -1.4416 1.00000
273 -1.4287 1.00000
274 -1.3965 1.00000
275 -1.3841 1.00000
276 -1.3691 1.00000
277 -1.3632 1.00000
278 -1.3594 1.00000
279 -1.3549 1.00000
280 -1.3449 1.00000
281 -1.3233 1.00000
282 -1.3166 1.00000
283 -1.3076 1.00000
284 -1.2745 1.00000
285 -1.2630 1.00000
286 -1.2381 1.00000
287 -1.2299 1.00000
288 -1.2060 1.00000
289 -1.1941 1.00000
290 -1.1581 1.00000
291 -1.1530 1.00000
292 -1.1115 1.00000
293 -1.0948 1.00000
294 -1.0932 1.00000
295 -1.0901 1.00000
296 -1.0797 1.00000
297 -1.0538 1.00000
298 -0.9337 1.00000
299 -0.9271 1.00000
300 -0.8931 1.00000
301 -0.8784 1.00000
302 -0.8699 1.00000
303 -0.8637 1.00000
304 -0.8387 1.00000
305 -0.8178 1.00000
306 -0.8069 1.00000
307 -0.7620 1.00000
308 -0.7519 1.00000
309 -0.7347 1.00000
310 -0.7028 1.00000
311 -0.6891 1.00000
312 -0.6861 1.00000
313 -0.6772 1.00000
314 -0.6366 1.00000
315 -0.6248 1.00000
316 -0.6210 1.00000
317 -0.5782 1.00000
318 -0.5733 1.00000
319 -0.5640 1.00000
320 -0.5568 1.00000
321 -0.5091 1.00000
322 -0.5016 1.00000
323 -0.4712 1.00000
324 -0.4686 1.00000
325 -0.4492 1.00000
326 -0.4448 1.00000
327 -0.4415 1.00000
328 -0.4271 1.00001
329 -0.4240 1.00002
330 -0.3954 1.00047
331 -0.3881 1.00093
332 -0.3790 1.00207
333 -0.3778 1.00229
334 -0.3735 1.00321
335 -0.3602 1.00825
336 -0.3505 1.01457
337 -0.2704 0.66040
338 -0.2527 0.36692
339 -0.2480 0.29292
340 -0.2441 0.23519
341 -0.1955 -0.03457
342 -0.1903 -0.03146
343 -0.1849 -0.02695
344 -0.1768 -0.01952
345 -0.1744 -0.01744
346 -0.1711 -0.01472
347 -0.1458 -0.00272
348 -0.1429 -0.00214
349 -0.0217 -0.00000
350 0.0102 -0.00000
351 0.0169 -0.00000
352 0.0430 -0.00000
353 0.0464 -0.00000
354 0.0739 -0.00000
355 0.0780 -0.00000
356 0.0889 -0.00000
357 0.2826 -0.00000
358 0.3955 -0.00000
359 0.4160 -0.00000
360 0.4182 -0.00000
361 0.5159 -0.00000
362 0.5503 -0.00000
363 0.5980 -0.00000
364 0.6052 -0.00000
365 0.6573 -0.00000
366 1.2270 0.00000
367 1.3504 0.00000
368 1.3602 0.00000
369 1.4391 0.00000
370 1.5238 0.00000
371 1.6185 0.00000
372 1.6581 0.00000
373 1.7238 0.00000
374 1.7267 0.00000
375 1.8286 0.00000
376 1.8848 0.00000
377 2.0407 0.00000
378 2.0628 0.00000
379 2.2129 0.00000
380 2.2476 0.00000
381 2.3887 0.00000
382 2.7022 0.00000
383 2.7195 0.00000
384 2.7438 0.00000
385 2.7816 0.00000
386 2.9622 0.00000
387 3.0428 0.00000
388 3.2661 0.00000
389 3.2729 0.00000
390 3.2929 0.00000
391 3.3254 0.00000
392 3.7066 0.00000
393 3.7626 0.00000
394 3.8987 0.00000
395 3.9505 0.00000
396 3.9998 0.00000
397 4.0460 0.00000
398 4.0668 0.00000
399 4.1918 0.00000
400 4.2166 0.00000
401 4.6800 0.00000
402 4.9838 0.00000
403 5.0031 0.00000
404 5.0461 0.00000
405 5.0830 0.00000
406 5.1993 0.00000
407 5.2726 0.00000
408 5.3591 0.00000
409 5.3826 0.00000
410 5.4081 0.00000
411 5.4460 0.00000
412 5.5011 0.00000
413 5.6060 0.00000
414 5.6982 0.00000
415 5.7531 0.00000
416 5.8357 0.00000
417 5.8562 0.00000
418 5.8865 0.00000
419 5.9146 0.00000
420 5.9349 0.00000
421 5.9402 0.00000
422 5.9573 0.00000
423 5.9918 0.00000
424 6.0112 0.00000
425 6.0280 0.00000
426 6.0887 0.00000
427 6.2234 0.00000
428 6.2669 0.00000
429 6.4190 0.00000
430 6.4755 0.00000
431 6.5333 0.00000
432 6.5813 0.00000
433 6.6340 0.00000
434 6.6862 0.00000
435 6.7119 0.00000
436 6.7371 0.00000
437 6.7573 0.00000
438 6.7838 0.00000
439 6.8048 0.00000
440 6.8924 0.00000
441 6.9099 0.00000
442 6.9351 0.00000
443 6.9468 0.00000
444 7.0307 0.00000
445 7.0993 0.00000
446 7.1653 0.00000
447 7.2348 0.00000
448 7.3055 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3341 1.00000
2 -20.8784 1.00000
3 -20.7068 1.00000
4 -19.3380 1.00000
5 -11.7708 1.00000
6 -9.6190 1.00000
7 -9.1224 1.00000
8 -8.9326 1.00000
9 -8.5191 1.00000
10 -8.3262 1.00000
11 -8.3230 1.00000
12 -8.2566 1.00000
13 -7.6225 1.00000
14 -7.4373 1.00000
15 -7.4354 1.00000
16 -7.3076 1.00000
17 -7.2104 1.00000
18 -7.1155 1.00000
19 -7.1047 1.00000
20 -7.0970 1.00000
21 -7.0920 1.00000
22 -7.0320 1.00000
23 -6.9209 1.00000
24 -6.9189 1.00000
25 -6.8642 1.00000
26 -6.7632 1.00000
27 -6.7618 1.00000
28 -6.7257 1.00000
29 -6.6970 1.00000
30 -6.6957 1.00000
31 -6.6229 1.00000
32 -6.5956 1.00000
33 -6.5828 1.00000
34 -6.5416 1.00000
35 -6.4798 1.00000
36 -6.4787 1.00000
37 -6.4618 1.00000
38 -6.3817 1.00000
39 -6.3697 1.00000
40 -6.3608 1.00000
41 -6.3598 1.00000
42 -6.3347 1.00000
43 -6.3325 1.00000
44 -6.2264 1.00000
45 -6.2209 1.00000
46 -6.2064 1.00000
47 -6.1662 1.00000
48 -6.1252 1.00000
49 -6.1117 1.00000
50 -6.0545 1.00000
51 -6.0504 1.00000
52 -6.0289 1.00000
53 -6.0207 1.00000
54 -6.0039 1.00000
55 -5.9957 1.00000
56 -5.9808 1.00000
57 -5.9706 1.00000
58 -5.9615 1.00000
59 -5.9588 1.00000
60 -5.9541 1.00000
61 -5.9442 1.00000
62 -5.9404 1.00000
63 -5.9392 1.00000
64 -5.8682 1.00000
65 -5.8602 1.00000
66 -5.7919 1.00000
67 -5.7889 1.00000
68 -5.7269 1.00000
69 -5.7054 1.00000
70 -5.6899 1.00000
71 -5.6216 1.00000
72 -5.6118 1.00000
73 -5.6019 1.00000
74 -5.5992 1.00000
75 -5.5343 1.00000
76 -5.5306 1.00000
77 -5.4408 1.00000
78 -5.4098 1.00000
79 -5.3592 1.00000
80 -5.2931 1.00000
81 -5.2717 1.00000
82 -5.2321 1.00000
83 -5.2278 1.00000
84 -5.1823 1.00000
85 -5.1797 1.00000
86 -5.1408 1.00000
87 -5.0820 1.00000
88 -5.0751 1.00000
89 -5.0561 1.00000
90 -5.0477 1.00000
91 -5.0128 1.00000
92 -5.0092 1.00000
93 -4.9884 1.00000
94 -4.9807 1.00000
95 -4.9404 1.00000
96 -4.8893 1.00000
97 -4.8855 1.00000
98 -4.8301 1.00000
99 -4.8243 1.00000
100 -4.7847 1.00000
101 -4.7817 1.00000
102 -4.7596 1.00000
103 -4.7489 1.00000
104 -4.7470 1.00000
105 -4.7101 1.00000
106 -4.7065 1.00000
107 -4.6338 1.00000
108 -4.6277 1.00000
109 -4.5971 1.00000
110 -4.5959 1.00000
111 -4.5649 1.00000
112 -4.5561 1.00000
113 -4.5142 1.00000
114 -4.5105 1.00000
115 -4.4783 1.00000
116 -4.3805 1.00000
117 -4.3742 1.00000
118 -4.3691 1.00000
119 -4.3365 1.00000
120 -4.3305 1.00000
121 -4.2704 1.00000
122 -4.2618 1.00000
123 -4.1998 1.00000
124 -4.1817 1.00000
125 -4.1713 1.00000
126 -4.1689 1.00000
127 -4.1579 1.00000
128 -4.1355 1.00000
129 -4.0840 1.00000
130 -4.0769 1.00000
131 -4.0615 1.00000
132 -4.0597 1.00000
133 -4.0556 1.00000
134 -4.0329 1.00000
135 -4.0034 1.00000
136 -3.9962 1.00000
137 -3.9869 1.00000
138 -3.9690 1.00000
139 -3.9475 1.00000
140 -3.9378 1.00000
141 -3.9286 1.00000
142 -3.8993 1.00000
143 -3.8827 1.00000
144 -3.8639 1.00000
145 -3.8091 1.00000
146 -3.7763 1.00000
147 -3.7665 1.00000
148 -3.7593 1.00000
149 -3.7565 1.00000
150 -3.7452 1.00000
151 -3.7388 1.00000
152 -3.7171 1.00000
153 -3.6843 1.00000
154 -3.6734 1.00000
155 -3.6610 1.00000
156 -3.6319 1.00000
157 -3.6280 1.00000
158 -3.6063 1.00000
159 -3.5975 1.00000
160 -3.5611 1.00000
161 -3.5532 1.00000
162 -3.5482 1.00000
163 -3.5418 1.00000
164 -3.5354 1.00000
165 -3.5268 1.00000
166 -3.4973 1.00000
167 -3.4886 1.00000
168 -3.4865 1.00000
169 -3.4406 1.00000
170 -3.4301 1.00000
171 -3.4227 1.00000
172 -3.4153 1.00000
173 -3.3920 1.00000
174 -3.3856 1.00000
175 -3.3798 1.00000
176 -3.3646 1.00000
177 -3.3566 1.00000
178 -3.3506 1.00000
179 -3.3452 1.00000
180 -3.3118 1.00000
181 -3.2935 1.00000
182 -3.2652 1.00000
183 -3.2595 1.00000
184 -3.2445 1.00000
185 -3.2358 1.00000
186 -3.2309 1.00000
187 -3.2168 1.00000
188 -3.2085 1.00000
189 -3.1994 1.00000
190 -3.1929 1.00000
191 -3.1887 1.00000
192 -3.1862 1.00000
193 -3.1690 1.00000
194 -3.1543 1.00000
195 -3.1504 1.00000
196 -3.1347 1.00000
197 -3.0938 1.00000
198 -3.0846 1.00000
199 -3.0491 1.00000
200 -2.9900 1.00000
201 -2.9813 1.00000
202 -2.9658 1.00000
203 -2.9150 1.00000
204 -2.8939 1.00000
205 -2.8907 1.00000
206 -2.8770 1.00000
207 -2.8678 1.00000
208 -2.8351 1.00000
209 -2.7818 1.00000
210 -2.7718 1.00000
211 -2.7678 1.00000
212 -2.7600 1.00000
213 -2.7245 1.00000
214 -2.6544 1.00000
215 -2.6075 1.00000
216 -2.6031 1.00000
217 -2.5947 1.00000
218 -2.5873 1.00000
219 -2.5651 1.00000
220 -2.5355 1.00000
221 -2.4721 1.00000
222 -2.4367 1.00000
223 -2.4332 1.00000
224 -2.4278 1.00000
225 -2.4242 1.00000
226 -2.4197 1.00000
227 -2.4134 1.00000
228 -2.4110 1.00000
229 -2.3998 1.00000
230 -2.3893 1.00000
231 -2.3702 1.00000
232 -2.3613 1.00000
233 -2.3475 1.00000
234 -2.3252 1.00000
235 -2.3178 1.00000
236 -2.2987 1.00000
237 -2.2964 1.00000
238 -2.2223 1.00000
239 -2.2165 1.00000
240 -2.2136 1.00000
241 -2.2062 1.00000
242 -2.1659 1.00000
243 -2.1508 1.00000
244 -2.1240 1.00000
245 -2.0597 1.00000
246 -2.0425 1.00000
247 -2.0166 1.00000
248 -2.0013 1.00000
249 -1.9857 1.00000
250 -1.9699 1.00000
251 -1.9507 1.00000
252 -1.9430 1.00000
253 -1.8646 1.00000
254 -1.8541 1.00000
255 -1.8360 1.00000
256 -1.8245 1.00000
257 -1.7633 1.00000
258 -1.7596 1.00000
259 -1.6743 1.00000
260 -1.6569 1.00000
261 -1.6544 1.00000
262 -1.6301 1.00000
263 -1.6223 1.00000
264 -1.6118 1.00000
265 -1.6092 1.00000
266 -1.5666 1.00000
267 -1.5497 1.00000
268 -1.4821 1.00000
269 -1.4667 1.00000
270 -1.4473 1.00000
271 -1.4444 1.00000
272 -1.4358 1.00000
273 -1.4257 1.00000
274 -1.3991 1.00000
275 -1.3857 1.00000
276 -1.3689 1.00000
277 -1.3626 1.00000
278 -1.3605 1.00000
279 -1.3560 1.00000
280 -1.3433 1.00000
281 -1.3232 1.00000
282 -1.3173 1.00000
283 -1.3012 1.00000
284 -1.2874 1.00000
285 -1.2600 1.00000
286 -1.2411 1.00000
287 -1.2310 1.00000
288 -1.2097 1.00000
289 -1.1991 1.00000
290 -1.1586 1.00000
291 -1.1529 1.00000
292 -1.1116 1.00000
293 -1.0958 1.00000
294 -1.0938 1.00000
295 -1.0845 1.00000
296 -1.0795 1.00000
297 -1.0538 1.00000
298 -0.9322 1.00000
299 -0.9260 1.00000
300 -0.8935 1.00000
301 -0.8787 1.00000
302 -0.8706 1.00000
303 -0.8645 1.00000
304 -0.8212 1.00000
305 -0.8168 1.00000
306 -0.8107 1.00000
307 -0.7620 1.00000
308 -0.7519 1.00000
309 -0.7374 1.00000
310 -0.7024 1.00000
311 -0.6914 1.00000
312 -0.6866 1.00000
313 -0.6683 1.00000
314 -0.6372 1.00000
315 -0.6248 1.00000
316 -0.6212 1.00000
317 -0.5817 1.00000
318 -0.5693 1.00000
319 -0.5673 1.00000
320 -0.5530 1.00000
321 -0.5104 1.00000
322 -0.5034 1.00000
323 -0.4746 1.00000
324 -0.4676 1.00000
325 -0.4473 1.00000
326 -0.4446 1.00000
327 -0.4388 1.00000
328 -0.4281 1.00001
329 -0.4232 1.00002
330 -0.3955 1.00046
331 -0.3865 1.00108
332 -0.3825 1.00153
333 -0.3771 1.00242
334 -0.3735 1.00322
335 -0.3644 1.00626
336 -0.3481 1.01650
337 -0.2739 0.71436
338 -0.2548 0.40000
339 -0.2492 0.31128
340 -0.2437 0.22971
341 -0.1968 -0.03505
342 -0.1910 -0.03199
343 -0.1851 -0.02713
344 -0.1797 -0.02210
345 -0.1775 -0.02015
346 -0.1705 -0.01430
347 -0.1452 -0.00259
348 -0.1428 -0.00212
349 -0.0216 -0.00000
350 0.0105 -0.00000
351 0.0177 -0.00000
352 0.0472 -0.00000
353 0.0496 -0.00000
354 0.0756 -0.00000
355 0.0797 -0.00000
356 0.0895 -0.00000
357 0.2819 -0.00000
358 0.3960 -0.00000
359 0.4163 -0.00000
360 0.4188 -0.00000
361 0.5166 -0.00000
362 0.5493 -0.00000
363 0.5985 -0.00000
364 0.6096 -0.00000
365 0.6624 -0.00000
366 1.2274 0.00000
367 1.3500 0.00000
368 1.3579 0.00000
369 1.4445 0.00000
370 1.5235 0.00000
371 1.6221 0.00000
372 1.6564 0.00000
373 1.7241 0.00000
374 1.7249 0.00000
375 1.8332 0.00000
376 1.8731 0.00000
377 2.0451 0.00000
378 2.0539 0.00000
379 2.2055 0.00000
380 2.2414 0.00000
381 2.3906 0.00000
382 2.6955 0.00000
383 2.7315 0.00000
384 2.7440 0.00000
385 2.7927 0.00000
386 2.9490 0.00000
387 3.0203 0.00000
388 3.2698 0.00000
389 3.2731 0.00000
390 3.3021 0.00000
391 3.3293 0.00000
392 3.7069 0.00000
393 3.7602 0.00000
394 3.9002 0.00000
395 3.9408 0.00000
396 4.0059 0.00000
397 4.0467 0.00000
398 4.0782 0.00000
399 4.1941 0.00000
400 4.2192 0.00000
401 4.7387 0.00000
402 4.9812 0.00000
403 4.9928 0.00000
404 5.0073 0.00000
405 5.0946 0.00000
406 5.2118 0.00000
407 5.2624 0.00000
408 5.3076 0.00000
409 5.3877 0.00000
410 5.4145 0.00000
411 5.4301 0.00000
412 5.4939 0.00000
413 5.6467 0.00000
414 5.6898 0.00000
415 5.7142 0.00000
416 5.8176 0.00000
417 5.8786 0.00000
418 5.8974 0.00000
419 5.9143 0.00000
420 5.9380 0.00000
421 5.9400 0.00000
422 5.9479 0.00000
423 6.0011 0.00000
424 6.0397 0.00000
425 6.0519 0.00000
426 6.1257 0.00000
427 6.2071 0.00000
428 6.2637 0.00000
429 6.4367 0.00000
430 6.5004 0.00000
431 6.5166 0.00000
432 6.5676 0.00000
433 6.6318 0.00000
434 6.6763 0.00000
435 6.7119 0.00000
436 6.7372 0.00000
437 6.7591 0.00000
438 6.8130 0.00000
439 6.8248 0.00000
440 6.8647 0.00000
441 6.8925 0.00000
442 6.9213 0.00000
443 7.0126 0.00000
444 7.0671 0.00000
445 7.1502 0.00000
446 7.1636 0.00000
447 7.2737 0.00000
448 8.0992 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3341 1.00000
2 -20.8783 1.00000
3 -20.7068 1.00000
4 -19.3380 1.00000
5 -11.7708 1.00000
6 -9.6192 1.00000
7 -9.1228 1.00000
8 -8.9330 1.00000
9 -8.5176 1.00000
10 -8.3260 1.00000
11 -8.3239 1.00000
12 -8.2561 1.00000
13 -7.6222 1.00000
14 -7.4365 1.00000
15 -7.4338 1.00000
16 -7.3110 1.00000
17 -7.2071 1.00000
18 -7.1170 1.00000
19 -7.1048 1.00000
20 -7.1025 1.00000
21 -7.0908 1.00000
22 -7.0360 1.00000
23 -6.9198 1.00000
24 -6.9166 1.00000
25 -6.8641 1.00000
26 -6.7638 1.00000
27 -6.7617 1.00000
28 -6.7236 1.00000
29 -6.6957 1.00000
30 -6.6937 1.00000
31 -6.6252 1.00000
32 -6.5949 1.00000
33 -6.5885 1.00000
34 -6.5384 1.00000
35 -6.4818 1.00000
36 -6.4793 1.00000
37 -6.4568 1.00000
38 -6.3798 1.00000
39 -6.3714 1.00000
40 -6.3634 1.00000
41 -6.3588 1.00000
42 -6.3358 1.00000
43 -6.3326 1.00000
44 -6.2268 1.00000
45 -6.2234 1.00000
46 -6.2065 1.00000
47 -6.1653 1.00000
48 -6.1266 1.00000
49 -6.1111 1.00000
50 -6.0475 1.00000
51 -6.0466 1.00000
52 -6.0287 1.00000
53 -6.0179 1.00000
54 -6.0045 1.00000
55 -5.9965 1.00000
56 -5.9762 1.00000
57 -5.9718 1.00000
58 -5.9602 1.00000
59 -5.9561 1.00000
60 -5.9557 1.00000
61 -5.9442 1.00000
62 -5.9422 1.00000
63 -5.9404 1.00000
64 -5.8673 1.00000
65 -5.8612 1.00000
66 -5.7921 1.00000
67 -5.7887 1.00000
68 -5.7275 1.00000
69 -5.7061 1.00000
70 -5.6904 1.00000
71 -5.6201 1.00000
72 -5.6110 1.00000
73 -5.6021 1.00000
74 -5.5992 1.00000
75 -5.5361 1.00000
76 -5.5332 1.00000
77 -5.4394 1.00000
78 -5.4071 1.00000
79 -5.3633 1.00000
80 -5.2964 1.00000
81 -5.2686 1.00000
82 -5.2329 1.00000
83 -5.2225 1.00000
84 -5.1807 1.00000
85 -5.1766 1.00000
86 -5.1475 1.00000
87 -5.0813 1.00000
88 -5.0707 1.00000
89 -5.0605 1.00000
90 -5.0463 1.00000
91 -5.0163 1.00000
92 -5.0111 1.00000
93 -4.9855 1.00000
94 -4.9776 1.00000
95 -4.9512 1.00000
96 -4.8909 1.00000
97 -4.8836 1.00000
98 -4.8299 1.00000
99 -4.8208 1.00000
100 -4.7855 1.00000
101 -4.7784 1.00000
102 -4.7566 1.00000
103 -4.7501 1.00000
104 -4.7469 1.00000
105 -4.7170 1.00000
106 -4.7107 1.00000
107 -4.6326 1.00000
108 -4.6275 1.00000
109 -4.6033 1.00000
110 -4.5959 1.00000
111 -4.5644 1.00000
112 -4.5539 1.00000
113 -4.5131 1.00000
114 -4.5119 1.00000
115 -4.4755 1.00000
116 -4.3847 1.00000
117 -4.3774 1.00000
118 -4.3718 1.00000
119 -4.3341 1.00000
120 -4.3294 1.00000
121 -4.2631 1.00000
122 -4.2544 1.00000
123 -4.1909 1.00000
124 -4.1864 1.00000
125 -4.1733 1.00000
126 -4.1626 1.00000
127 -4.1369 1.00000
128 -4.1316 1.00000
129 -4.1093 1.00000
130 -4.0653 1.00000
131 -4.0616 1.00000
132 -4.0609 1.00000
133 -4.0475 1.00000
134 -4.0206 1.00000
135 -4.0084 1.00000
136 -3.9936 1.00000
137 -3.9893 1.00000
138 -3.9788 1.00000
139 -3.9539 1.00000
140 -3.9471 1.00000
141 -3.9274 1.00000
142 -3.9141 1.00000
143 -3.8808 1.00000
144 -3.8551 1.00000
145 -3.7980 1.00000
146 -3.7664 1.00000
147 -3.7648 1.00000
148 -3.7554 1.00000
149 -3.7510 1.00000
150 -3.7461 1.00000
151 -3.7424 1.00000
152 -3.7166 1.00000
153 -3.6766 1.00000
154 -3.6735 1.00000
155 -3.6567 1.00000
156 -3.6403 1.00000
157 -3.6377 1.00000
158 -3.6034 1.00000
159 -3.5948 1.00000
160 -3.5673 1.00000
161 -3.5625 1.00000
162 -3.5575 1.00000
163 -3.5485 1.00000
164 -3.5401 1.00000
165 -3.5362 1.00000
166 -3.5141 1.00000
167 -3.5064 1.00000
168 -3.4886 1.00000
169 -3.4394 1.00000
170 -3.4333 1.00000
171 -3.4245 1.00000
172 -3.4128 1.00000
173 -3.4000 1.00000
174 -3.3904 1.00000
175 -3.3852 1.00000
176 -3.3799 1.00000
177 -3.3577 1.00000
178 -3.3546 1.00000
179 -3.3476 1.00000
180 -3.3238 1.00000
181 -3.2879 1.00000
182 -3.2744 1.00000
183 -3.2673 1.00000
184 -3.2408 1.00000
185 -3.2340 1.00000
186 -3.2301 1.00000
187 -3.2112 1.00000
188 -3.1936 1.00000
189 -3.1913 1.00000
190 -3.1853 1.00000
191 -3.1733 1.00000
192 -3.1694 1.00000
193 -3.1631 1.00000
194 -3.1577 1.00000
195 -3.1442 1.00000
196 -3.1385 1.00000
197 -3.0845 1.00000
198 -3.0599 1.00000
199 -3.0471 1.00000
200 -2.9967 1.00000
201 -2.9834 1.00000
202 -2.9735 1.00000
203 -2.9067 1.00000
204 -2.8954 1.00000
205 -2.8922 1.00000
206 -2.8771 1.00000
207 -2.8733 1.00000
208 -2.8284 1.00000
209 -2.7808 1.00000
210 -2.7728 1.00000
211 -2.7696 1.00000
212 -2.7625 1.00000
213 -2.7288 1.00000
214 -2.6436 1.00000
215 -2.6097 1.00000
216 -2.6019 1.00000
217 -2.5953 1.00000
218 -2.5829 1.00000
219 -2.5716 1.00000
220 -2.5252 1.00000
221 -2.4719 1.00000
222 -2.4372 1.00000
223 -2.4322 1.00000
224 -2.4308 1.00000
225 -2.4263 1.00000
226 -2.4198 1.00000
227 -2.4115 1.00000
228 -2.4078 1.00000
229 -2.4033 1.00000
230 -2.3966 1.00000
231 -2.3775 1.00000
232 -2.3582 1.00000
233 -2.3538 1.00000
234 -2.3196 1.00000
235 -2.3146 1.00000
236 -2.2999 1.00000
237 -2.2934 1.00000
238 -2.2291 1.00000
239 -2.2228 1.00000
240 -2.2072 1.00000
241 -2.1998 1.00000
242 -2.1647 1.00000
243 -2.1452 1.00000
244 -2.1312 1.00000
245 -2.0593 1.00000
246 -2.0454 1.00000
247 -2.0131 1.00000
248 -2.0074 1.00000
249 -1.9722 1.00000
250 -1.9631 1.00000
251 -1.9579 1.00000
252 -1.9428 1.00000
253 -1.8614 1.00000
254 -1.8546 1.00000
255 -1.8345 1.00000
256 -1.8244 1.00000
257 -1.7608 1.00000
258 -1.7589 1.00000
259 -1.6689 1.00000
260 -1.6624 1.00000
261 -1.6586 1.00000
262 -1.6300 1.00000
263 -1.6268 1.00000
264 -1.6113 1.00000
265 -1.6050 1.00000
266 -1.5672 1.00000
267 -1.5511 1.00000
268 -1.4803 1.00000
269 -1.4636 1.00000
270 -1.4528 1.00000
271 -1.4454 1.00000
272 -1.4409 1.00000
273 -1.4330 1.00000
274 -1.3898 1.00000
275 -1.3877 1.00000
276 -1.3720 1.00000
277 -1.3617 1.00000
278 -1.3597 1.00000
279 -1.3510 1.00000
280 -1.3461 1.00000
281 -1.3207 1.00000
282 -1.3149 1.00000
283 -1.3077 1.00000
284 -1.2848 1.00000
285 -1.2614 1.00000
286 -1.2458 1.00000
287 -1.2295 1.00000
288 -1.2096 1.00000
289 -1.1894 1.00000
290 -1.1563 1.00000
291 -1.1526 1.00000
292 -1.1072 1.00000
293 -1.0965 1.00000
294 -1.0920 1.00000
295 -1.0862 1.00000
296 -1.0785 1.00000
297 -1.0612 1.00000
298 -0.9321 1.00000
299 -0.9252 1.00000
300 -0.9010 1.00000
301 -0.8833 1.00000
302 -0.8715 1.00000
303 -0.8661 1.00000
304 -0.8278 1.00000
305 -0.8201 1.00000
306 -0.8063 1.00000
307 -0.7641 1.00000
308 -0.7532 1.00000
309 -0.7321 1.00000
310 -0.7042 1.00000
311 -0.6893 1.00000
312 -0.6879 1.00000
313 -0.6695 1.00000
314 -0.6375 1.00000
315 -0.6245 1.00000
316 -0.6217 1.00000
317 -0.5780 1.00000
318 -0.5713 1.00000
319 -0.5646 1.00000
320 -0.5595 1.00000
321 -0.5130 1.00000
322 -0.5035 1.00000
323 -0.4717 1.00000
324 -0.4689 1.00000
325 -0.4508 1.00000
326 -0.4461 1.00000
327 -0.4408 1.00000
328 -0.4317 1.00001
329 -0.4245 1.00002
330 -0.3936 1.00056
331 -0.3880 1.00094
332 -0.3793 1.00202
333 -0.3766 1.00251
334 -0.3639 1.00649
335 -0.3568 1.01020
336 -0.3454 1.01881
337 -0.2640 0.55529
338 -0.2487 0.30266
339 -0.2462 0.26516
340 -0.2383 0.16012
341 -0.1913 -0.03218
342 -0.1864 -0.02828
343 -0.1788 -0.02130
344 -0.1760 -0.01875
345 -0.1735 -0.01664
346 -0.1718 -0.01526
347 -0.1449 -0.00253
348 -0.1428 -0.00214
349 -0.0098 -0.00000
350 0.0074 -0.00000
351 0.0174 -0.00000
352 0.0380 -0.00000
353 0.0385 -0.00000
354 0.0703 -0.00000
355 0.0728 -0.00000
356 0.0890 -0.00000
357 0.2816 -0.00000
358 0.4003 -0.00000
359 0.4167 -0.00000
360 0.4172 -0.00000
361 0.5134 -0.00000
362 0.5443 -0.00000
363 0.5979 -0.00000
364 0.6062 -0.00000
365 0.6641 -0.00000
366 1.2286 0.00000
367 1.3552 0.00000
368 1.3604 0.00000
369 1.4419 0.00000
370 1.5010 0.00000
371 1.6215 0.00000
372 1.6631 0.00000
373 1.7237 0.00000
374 1.7253 0.00000
375 1.8258 0.00000
376 1.8987 0.00000
377 2.0481 0.00000
378 2.0517 0.00000
379 2.2283 0.00000
380 2.2318 0.00000
381 2.3744 0.00000
382 2.6933 0.00000
383 2.7301 0.00000
384 2.7582 0.00000
385 2.7720 0.00000
386 2.9516 0.00000
387 3.0151 0.00000
388 3.2664 0.00000
389 3.2758 0.00000
390 3.2935 0.00000
391 3.3302 0.00000
392 3.7145 0.00000
393 3.7618 0.00000
394 3.8875 0.00000
395 3.9521 0.00000
396 3.9970 0.00000
397 4.0502 0.00000
398 4.0580 0.00000
399 4.1906 0.00000
400 4.2229 0.00000
401 4.7250 0.00000
402 4.9508 0.00000
403 4.9958 0.00000
404 5.0121 0.00000
405 5.0711 0.00000
406 5.2214 0.00000
407 5.2980 0.00000
408 5.3251 0.00000
409 5.3932 0.00000
410 5.4120 0.00000
411 5.4487 0.00000
412 5.5737 0.00000
413 5.6188 0.00000
414 5.6972 0.00000
415 5.7082 0.00000
416 5.8050 0.00000
417 5.8477 0.00000
418 5.8873 0.00000
419 5.9265 0.00000
420 5.9369 0.00000
421 5.9394 0.00000
422 5.9509 0.00000
423 5.9810 0.00000
424 5.9952 0.00000
425 6.0265 0.00000
426 6.1287 0.00000
427 6.2269 0.00000
428 6.2438 0.00000
429 6.4454 0.00000
430 6.4860 0.00000
431 6.5287 0.00000
432 6.6186 0.00000
433 6.6472 0.00000
434 6.6923 0.00000
435 6.7205 0.00000
436 6.7305 0.00000
437 6.7584 0.00000
438 6.7731 0.00000
439 6.8105 0.00000
440 6.8731 0.00000
441 6.9005 0.00000
442 6.9404 0.00000
443 7.0527 0.00000
444 7.1105 0.00000
445 7.2321 0.00000
446 7.2736 0.00000
447 7.5388 0.00000
448 8.4886 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3342 1.00000
2 -20.8784 1.00000
3 -20.7068 1.00000
4 -19.3381 1.00000
5 -11.7708 1.00000
6 -9.1927 1.00000
7 -9.1548 1.00000
8 -9.1473 1.00000
9 -9.0801 1.00000
10 -8.5173 1.00000
11 -7.8216 1.00000
12 -7.8123 1.00000
13 -7.8051 1.00000
14 -7.4549 1.00000
15 -7.4532 1.00000
16 -7.4505 1.00000
17 -7.1326 1.00000
18 -6.9902 1.00000
19 -6.9837 1.00000
20 -6.9791 1.00000
21 -6.9738 1.00000
22 -6.9723 1.00000
23 -6.9706 1.00000
24 -6.7293 1.00000
25 -6.7069 1.00000
26 -6.6908 1.00000
27 -6.6813 1.00000
28 -6.6787 1.00000
29 -6.6768 1.00000
30 -6.6211 1.00000
31 -6.6184 1.00000
32 -6.6159 1.00000
33 -6.6148 1.00000
34 -6.6110 1.00000
35 -6.6097 1.00000
36 -6.5575 1.00000
37 -6.4775 1.00000
38 -6.4756 1.00000
39 -6.4677 1.00000
40 -6.4651 1.00000
41 -6.4614 1.00000
42 -6.4547 1.00000
43 -6.4186 1.00000
44 -6.4154 1.00000
45 -6.4097 1.00000
46 -6.3720 1.00000
47 -6.1738 1.00000
48 -6.1729 1.00000
49 -6.1694 1.00000
50 -6.1683 1.00000
51 -6.1662 1.00000
52 -6.1652 1.00000
53 -6.0504 1.00000
54 -6.0438 1.00000
55 -6.0408 1.00000
56 -5.9941 1.00000
57 -5.9775 1.00000
58 -5.9735 1.00000
59 -5.9702 1.00000
60 -5.9671 1.00000
61 -5.9648 1.00000
62 -5.7099 1.00000
63 -5.6922 1.00000
64 -5.6880 1.00000
65 -5.6734 1.00000
66 -5.6713 1.00000
67 -5.6672 1.00000
68 -5.6649 1.00000
69 -5.6635 1.00000
70 -5.6558 1.00000
71 -5.6372 1.00000
72 -5.6287 1.00000
73 -5.6245 1.00000
74 -5.5507 1.00000
75 -5.5362 1.00000
76 -5.5295 1.00000
77 -5.5244 1.00000
78 -5.5225 1.00000
79 -5.5191 1.00000
80 -5.4269 1.00000
81 -5.4027 1.00000
82 -5.3999 1.00000
83 -5.3096 1.00000
84 -5.1865 1.00000
85 -5.1840 1.00000
86 -5.1717 1.00000
87 -5.0631 1.00000
88 -5.0555 1.00000
89 -5.0534 1.00000
90 -5.0487 1.00000
91 -5.0471 1.00000
92 -5.0375 1.00000
93 -5.0272 1.00000
94 -5.0248 1.00000
95 -5.0202 1.00000
96 -5.0135 1.00000
97 -4.9869 1.00000
98 -4.9067 1.00000
99 -4.9041 1.00000
100 -4.9016 1.00000
101 -4.7979 1.00000
102 -4.7189 1.00000
103 -4.7159 1.00000
104 -4.7042 1.00000
105 -4.7008 1.00000
106 -4.6979 1.00000
107 -4.6919 1.00000
108 -4.6792 1.00000
109 -4.5612 1.00000
110 -4.5572 1.00000
111 -4.5546 1.00000
112 -4.4417 1.00000
113 -4.4397 1.00000
114 -4.4307 1.00000
115 -4.3518 1.00000
116 -4.3388 1.00000
117 -4.3347 1.00000
118 -4.3285 1.00000
119 -4.3235 1.00000
120 -4.3210 1.00000
121 -4.3166 1.00000
122 -4.3134 1.00000
123 -4.3092 1.00000
124 -4.3057 1.00000
125 -4.3035 1.00000
126 -4.2900 1.00000
127 -4.1249 1.00000
128 -4.0554 1.00000
129 -4.0320 1.00000
130 -4.0282 1.00000
131 -4.0170 1.00000
132 -4.0001 1.00000
133 -3.9954 1.00000
134 -3.9932 1.00000
135 -3.9849 1.00000
136 -3.9461 1.00000
137 -3.9415 1.00000
138 -3.9232 1.00000
139 -3.8714 1.00000
140 -3.8659 1.00000
141 -3.8577 1.00000
142 -3.8558 1.00000
143 -3.8447 1.00000
144 -3.8365 1.00000
145 -3.8192 1.00000
146 -3.7674 1.00000
147 -3.7564 1.00000
148 -3.7509 1.00000
149 -3.7452 1.00000
150 -3.7435 1.00000
151 -3.7379 1.00000
152 -3.7322 1.00000
153 -3.7186 1.00000
154 -3.7013 1.00000
155 -3.6900 1.00000
156 -3.6813 1.00000
157 -3.6720 1.00000
158 -3.6580 1.00000
159 -3.6559 1.00000
160 -3.6326 1.00000
161 -3.6075 1.00000
162 -3.6024 1.00000
163 -3.5807 1.00000
164 -3.5504 1.00000
165 -3.5423 1.00000
166 -3.5291 1.00000
167 -3.4704 1.00000
168 -3.4684 1.00000
169 -3.4653 1.00000
170 -3.4627 1.00000
171 -3.4565 1.00000
172 -3.4527 1.00000
173 -3.4455 1.00000
174 -3.4428 1.00000
175 -3.4398 1.00000
176 -3.4211 1.00000
177 -3.4113 1.00000
178 -3.4002 1.00000
179 -3.3771 1.00000
180 -3.3703 1.00000
181 -3.3626 1.00000
182 -3.3361 1.00000
183 -3.3203 1.00000
184 -3.3134 1.00000
185 -3.3058 1.00000
186 -3.2874 1.00000
187 -3.2773 1.00000
188 -3.2508 1.00000
189 -3.2151 1.00000
190 -3.1752 1.00000
191 -3.1501 1.00000
192 -3.1412 1.00000
193 -3.1350 1.00000
194 -3.1315 1.00000
195 -3.1145 1.00000
196 -3.0689 1.00000
197 -3.0324 1.00000
198 -3.0225 1.00000
199 -3.0137 1.00000
200 -3.0081 1.00000
201 -2.9971 1.00000
202 -2.9604 1.00000
203 -2.9476 1.00000
204 -2.9457 1.00000
205 -2.8802 1.00000
206 -2.8616 1.00000
207 -2.8412 1.00000
208 -2.8366 1.00000
209 -2.7426 1.00000
210 -2.7287 1.00000
211 -2.7163 1.00000
212 -2.6300 1.00000
213 -2.4857 1.00000
214 -2.4680 1.00000
215 -2.4613 1.00000
216 -2.4306 1.00000
217 -2.3896 1.00000
218 -2.3808 1.00000
219 -2.3761 1.00000
220 -2.3729 1.00000
221 -2.3712 1.00000
222 -2.3642 1.00000
223 -2.3459 1.00000
224 -2.3398 1.00000
225 -2.3333 1.00000
226 -2.2881 1.00000
227 -2.2850 1.00000
228 -2.2724 1.00000
229 -2.2662 1.00000
230 -2.2365 1.00000
231 -2.2312 1.00000
232 -2.2234 1.00000
233 -2.2191 1.00000
234 -2.2160 1.00000
235 -2.2122 1.00000
236 -2.1986 1.00000
237 -2.1880 1.00000
238 -2.1790 1.00000
239 -2.1083 1.00000
240 -2.1030 1.00000
241 -2.0975 1.00000
242 -2.0935 1.00000
243 -2.0854 1.00000
244 -2.0829 1.00000
245 -2.0654 1.00000
246 -2.0455 1.00000
247 -1.9863 1.00000
248 -1.9624 1.00000
249 -1.9582 1.00000
250 -1.9531 1.00000
251 -1.9470 1.00000
252 -1.9383 1.00000
253 -1.9297 1.00000
254 -1.9257 1.00000
255 -1.9153 1.00000
256 -1.9004 1.00000
257 -1.8989 1.00000
258 -1.8634 1.00000
259 -1.8598 1.00000
260 -1.8566 1.00000
261 -1.8216 1.00000
262 -1.6330 1.00000
263 -1.6176 1.00000
264 -1.5582 1.00000
265 -1.5196 1.00000
266 -1.5074 1.00000
267 -1.4995 1.00000
268 -1.4585 1.00000
269 -1.4560 1.00000
270 -1.4505 1.00000
271 -1.4461 1.00000
272 -1.4440 1.00000
273 -1.4267 1.00000
274 -1.3479 1.00000
275 -1.3436 1.00000
276 -1.3309 1.00000
277 -1.2482 1.00000
278 -1.2425 1.00000
279 -1.2402 1.00000
280 -1.2365 1.00000
281 -1.2338 1.00000
282 -1.2320 1.00000
283 -1.2205 1.00000
284 -1.2059 1.00000
285 -1.1800 1.00000
286 -1.1127 1.00000
287 -1.1055 1.00000
288 -1.0893 1.00000
289 -1.0840 1.00000
290 -1.0810 1.00000
291 -1.0757 1.00000
292 -1.0741 1.00000
293 -1.0669 1.00000
294 -1.0641 1.00000
295 -1.0597 1.00000
296 -1.0529 1.00000
297 -1.0411 1.00000
298 -1.0378 1.00000
299 -1.0328 1.00000
300 -1.0258 1.00000
301 -0.9694 1.00000
302 -0.9634 1.00000
303 -0.9253 1.00000
304 -0.8688 1.00000
305 -0.7888 1.00000
306 -0.7813 1.00000
307 -0.7785 1.00000
308 -0.7723 1.00000
309 -0.7658 1.00000
310 -0.7569 1.00000
311 -0.6711 1.00000
312 -0.6670 1.00000
313 -0.6632 1.00000
314 -0.5952 1.00000
315 -0.5913 1.00000
316 -0.5883 1.00000
317 -0.5877 1.00000
318 -0.5824 1.00000
319 -0.5709 1.00000
320 -0.5587 1.00000
321 -0.5523 1.00000
322 -0.5462 1.00000
323 -0.5003 1.00000
324 -0.4891 1.00000
325 -0.4889 1.00000
326 -0.4849 1.00000
327 -0.4825 1.00000
328 -0.4813 1.00000
329 -0.4449 1.00000
330 -0.4398 1.00000
331 -0.4373 1.00000
332 -0.4330 1.00001
333 -0.4288 1.00001
334 -0.4286 1.00001
335 -0.4217 1.00003
336 -0.4188 1.00004
337 -0.4151 1.00006
338 -0.4120 1.00008
339 -0.4062 1.00015
340 -0.3932 1.00058
341 -0.3867 1.00106
342 -0.3683 1.00475
343 -0.3248 1.03500
344 -0.1501 -0.00380
345 -0.1471 -0.00302
346 -0.1414 -0.00190
347 -0.1380 -0.00142
348 -0.1323 -0.00085
349 -0.1269 -0.00051
350 -0.0964 -0.00002
351 -0.0908 -0.00001
352 -0.0883 -0.00001
353 0.1924 -0.00000
354 0.1940 -0.00000
355 0.2006 -0.00000
356 0.2042 -0.00000
357 0.2071 -0.00000
358 0.2100 -0.00000
359 0.4207 -0.00000
360 0.4240 -0.00000
361 0.4314 -0.00000
362 0.4344 -0.00000
363 0.4368 -0.00000
364 0.4394 -0.00000
365 0.5414 -0.00000
366 0.5606 -0.00000
367 0.5842 -0.00000
368 0.9569 -0.00000
369 0.9835 -0.00000
370 1.0586 -0.00000
371 1.4265 0.00000
372 1.4636 0.00000
373 1.4792 0.00000
374 1.4829 0.00000
375 1.5029 0.00000
376 1.5555 0.00000
377 2.3105 0.00000
378 2.5084 0.00000
379 2.5469 0.00000
380 2.5855 0.00000
381 2.6595 0.00000
382 2.6771 0.00000
383 2.7606 0.00000
384 3.0419 0.00000
385 3.0457 0.00000
386 3.0523 0.00000
387 3.5072 0.00000
388 3.5197 0.00000
389 3.5278 0.00000
390 3.6759 0.00000
391 3.7398 0.00000
392 3.7629 0.00000
393 3.7744 0.00000
394 3.7986 0.00000
395 3.8215 0.00000
396 3.9793 0.00000
397 3.9876 0.00000
398 4.0181 0.00000
399 4.3826 0.00000
400 4.3911 0.00000
401 4.4137 0.00000
402 4.6420 0.00000
403 4.6724 0.00000
404 4.6947 0.00000
405 4.7147 0.00000
406 5.0659 0.00000
407 5.1680 0.00000
408 5.2194 0.00000
409 5.3312 0.00000
410 5.3936 0.00000
411 5.4559 0.00000
412 5.5443 0.00000
413 5.6487 0.00000
414 5.7265 0.00000
415 5.7576 0.00000
416 5.7835 0.00000
417 5.8116 0.00000
418 5.8423 0.00000
419 5.9089 0.00000
420 5.9761 0.00000
421 6.0098 0.00000
422 6.1243 0.00000
423 6.1924 0.00000
424 6.2654 0.00000
425 6.3367 0.00000
426 6.3554 0.00000
427 6.3685 0.00000
428 6.4155 0.00000
429 6.4334 0.00000
430 6.4445 0.00000
431 6.4639 0.00000
432 6.5264 0.00000
433 6.5521 0.00000
434 6.5941 0.00000
435 6.5994 0.00000
436 6.6510 0.00000
437 6.7559 0.00000
438 6.8085 0.00000
439 6.9388 0.00000
440 6.9529 0.00000
441 7.0002 0.00000
442 7.4540 0.00000
443 7.5757 0.00000
444 7.6073 0.00000
445 7.8613 0.00000
446 7.9292 0.00000
447 7.9266 0.00000
448 9.2837 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 -6.689 -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 -0.010 0.000
-6.805 0.000 0.000 -0.012 -0.000 -6.885 0.000 0.000
0.000 -6.689 -0.001 -0.000 -0.010 0.000 -6.773 -0.001
0.000 -0.001 -6.683 0.000 0.000 0.000 -0.001 -6.767
-0.012 -0.000 0.000 -6.691 0.000 -0.012 -0.000 0.000
-0.000 -0.010 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 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.708 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 -6.689 -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 -0.010 0.000
-6.805 0.000 0.000 -0.012 -0.000 -6.885 0.000 0.000
0.000 -6.689 -0.001 -0.000 -0.010 0.000 -6.773 -0.001
0.000 -0.001 -6.683 0.000 0.000 0.000 -0.001 -6.767
-0.012 -0.000 0.000 -6.691 0.000 -0.012 -0.000 0.000
-0.000 -0.010 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 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
3.145 -0.002 0.005 -0.229 -0.001 -2.112 0.001 -0.003 0.049 0.001 0.001 0.000 0.000 -0.000 -0.051 0.000
-0.002 4.048 -0.014 0.001 -0.221 0.001 -2.231 0.006 0.001 0.053 -0.009 0.002 -0.264 -0.001 -0.001 0.015
0.005 -0.014 4.325 0.009 -0.011 -0.003 0.007 -2.748 -0.005 0.008 0.859 -0.142 -0.000 -0.324 -0.000 0.000
-0.229 0.001 0.009 4.013 0.001 0.057 0.001 -0.005 -2.212 -0.000 0.004 -0.001 -0.000 -0.000 -0.264 -0.000
-0.001 -0.221 -0.011 0.001 3.146 0.001 0.045 0.008 -0.000 -2.115 -0.005 0.000 -0.050 0.001 0.000 0.003
-2.112 0.001 -0.003 0.057 0.001 2.710 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.231 0.007 0.001 0.045 -0.001 2.247 -0.001 -0.002 0.074 0.007 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.006 -2.748 -0.005 0.008 0.002 -0.001 2.944 0.003 -0.006 -0.747 0.099 0.000 0.378 0.000 0.000
0.049 0.001 -0.005 -2.212 -0.000 0.072 -0.002 0.003 2.239 -0.001 -0.003 0.000 -0.000 -0.000 0.251 0.000
0.001 0.053 0.008 -0.000 -2.115 -0.000 0.074 -0.006 -0.001 2.715 0.004 0.000 0.049 -0.000 -0.001 -0.003
0.001 -0.009 0.859 0.004 -0.005 -0.001 0.007 -0.747 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 -0.000 -0.000 -0.050 -0.000 0.250 0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.324 -0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.000 0.050 0.000 0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -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) -37.71919
E6 (eV) : -19.9437
E8 (eV) : -17.7755
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389231.12446388643.41416************ -362.97533 -192.61021 -14.70097
Hartree399470.00372399022.46238************ -261.76479 -169.00096 24.82818
E(xc) -2990.47733 -2990.86035 -3008.94436 -0.41828 -0.22910 -0.23123
Local ************************806826.96148 608.04289 359.53672 -15.73411
n-local 310.01560 303.41292 241.96179 2.00986 2.41050 0.53405
augment 3335.90991 3338.19302 3449.62626 0.21726 -0.95852 -0.52321
Kinetic 9860.45184 9874.01124 10142.14554 13.74663 2.19846 6.52546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67917 -39.62017 -26.73461 0.02688 0.01050 -0.03051
-------------------------------------------------------------------------------------
Total -67.91799 -65.66395 -5.97797 -1.11488 1.35739 0.66766
in kB -35.18539 -34.01767 -3.09693 -0.57757 0.70321 0.34589
external pressure = -24.10 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898880 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449060 9.601536300 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412240 0.000000000 0.000000000 0.034420550
length of vectors
11.086898880 11.086898881 29.052412240 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.726E+00 0.135E-02 0.287E+04 0.712E+00 0.250E-01 -.287E+04 0.157E-01 -.288E-01 -.103E+01 -.272E-03 -.164E-04 -.740E-03
0.283E+00 -.762E+00 0.287E+04 -.273E+00 0.754E+00 -.287E+04 -.812E-02 0.706E-02 -.100E+01 -.270E-04 0.202E-03 -.692E-03
-.111E+00 -.842E+00 0.288E+04 0.136E+00 0.853E+00 -.287E+04 -.232E-01 -.110E-01 -.103E+01 0.935E-04 -.563E-04 -.541E-03
0.114E+01 -.195E+01 0.287E+04 -.113E+01 0.195E+01 -.287E+04 -.779E-02 -.279E-02 -.103E+01 0.332E-03 0.146E-03 -.666E-03
0.979E+00 0.160E+01 0.287E+04 -.989E+00 -.158E+01 -.287E+04 0.115E-01 -.251E-01 -.104E+01 -.392E-04 -.255E-03 -.496E-03
0.582E+00 0.129E+01 0.287E+04 -.572E+00 -.127E+01 -.287E+04 -.914E-02 -.224E-01 -.108E+01 0.152E-03 0.202E-03 -.576E-03
-.893E+00 0.233E+01 0.287E+04 0.901E+00 -.229E+01 -.287E+04 -.636E-02 -.326E-01 -.105E+01 -.964E-04 -.115E-04 -.468E-03
0.164E+01 0.824E+00 0.287E+04 -.163E+01 -.815E+00 -.287E+04 -.112E-01 -.663E-02 -.104E+01 0.185E-03 -.187E-04 -.453E-03
-.394E-01 -.210E+01 0.287E+04 0.428E-01 0.210E+01 -.287E+04 -.114E-02 -.324E-02 -.102E+01 0.979E-04 0.230E-03 -.747E-03
0.129E+00 -.143E+01 0.288E+04 -.154E+00 0.145E+01 -.287E+04 0.286E-01 -.149E-01 -.102E+01 -.106E-03 -.234E-03 -.668E-03
-.147E+01 -.827E+00 0.287E+04 0.145E+01 0.820E+00 -.287E+04 0.205E-01 0.627E-02 -.100E+01 -.403E-03 0.276E-03 -.745E-03
0.584E+00 -.200E+01 0.288E+04 -.579E+00 0.201E+01 -.288E+04 -.238E-02 -.141E-01 -.102E+01 0.283E-03 -.247E-03 -.512E-03
-.162E+01 0.150E+01 0.287E+04 0.161E+01 -.150E+01 -.287E+04 0.390E-02 -.912E-05 -.107E+01 -.189E-03 0.308E-03 -.510E-03
-.870E+00 0.160E+01 0.288E+04 0.884E+00 -.158E+01 -.287E+04 -.108E-01 -.256E-01 -.104E+01 0.141E-04 -.167E-03 -.251E-03
-.617E+00 0.119E+01 0.287E+04 0.617E+00 -.120E+01 -.287E+04 -.551E-03 0.803E-02 -.990E+00 -.149E-03 0.626E-04 -.353E-03
0.910E+00 0.850E+00 0.288E+04 -.918E+00 -.830E+00 -.288E+04 0.899E-02 -.214E-01 -.103E+01 0.121E-03 -.410E-03 -.290E-03
0.395E+00 -.202E+01 0.106E+04 -.400E+00 0.203E+01 -.106E+04 0.702E-02 -.126E-01 -.374E+00 -.151E-03 -.110E-03 -.208E-02
-.195E+01 0.461E+00 0.107E+04 0.195E+01 -.438E+00 -.107E+04 -.374E-03 -.236E-01 -.426E+00 -.956E-04 -.346E-03 -.212E-02
-.278E+01 -.256E+01 0.107E+04 0.278E+01 0.260E+01 -.107E+04 0.172E-02 -.361E-01 -.369E+00 -.199E-03 -.508E-04 -.231E-02
0.407E+01 0.678E+00 0.107E+04 -.406E+01 -.644E+00 -.107E+04 -.117E-01 -.338E-01 -.336E+00 0.277E-03 -.573E-03 -.178E-02
-.276E+00 0.147E+01 0.106E+04 0.272E+00 -.147E+01 -.106E+04 0.450E-02 0.833E-02 -.389E+00 -.204E-03 0.620E-03 -.212E-02
0.310E+01 0.421E+01 0.107E+04 -.306E+01 -.421E+01 -.107E+04 -.441E-01 -.142E-02 -.396E+00 0.229E-03 0.152E-03 -.183E-02
0.513E+00 -.173E+01 0.107E+04 -.494E+00 0.175E+01 -.106E+04 -.212E-01 -.103E-01 -.360E+00 0.205E-03 0.375E-03 -.222E-02
0.153E+01 0.241E+01 0.106E+04 -.146E+01 -.241E+01 -.106E+04 -.711E-01 -.899E-02 -.443E+00 0.266E-03 0.127E-03 -.205E-02
-.388E+01 0.574E+00 0.108E+04 0.385E+01 -.529E+00 -.108E+04 0.252E-01 -.478E-01 -.398E+00 -.334E-03 -.287E-03 -.202E-02
-.481E+00 -.582E+01 0.107E+04 0.488E+00 0.582E+01 -.107E+04 -.834E-02 -.260E-02 -.351E+00 0.937E-04 -.377E-03 -.202E-02
0.169E+01 0.760E+00 0.108E+04 -.169E+01 -.760E+00 -.108E+04 -.470E-02 -.372E-03 -.329E+00 0.152E-03 -.541E-03 -.163E-02
0.276E+01 -.530E+01 0.107E+04 -.276E+01 0.529E+01 -.107E+04 0.559E-02 0.633E-02 -.356E+00 0.257E-03 -.411E-03 -.183E-02
-.300E+01 0.378E+01 0.106E+04 0.300E+01 -.378E+01 -.106E+04 0.735E-02 -.736E-03 -.408E+00 -.146E-03 0.319E-03 -.209E-02
-.302E+00 0.584E+00 0.106E+04 0.286E+00 -.605E+00 -.106E+04 0.176E-01 0.210E-01 -.427E+00 -.239E-03 0.502E-03 -.204E-02
-.117E+01 0.553E+01 0.107E+04 0.112E+01 -.554E+01 -.107E+04 0.484E-01 0.405E-02 -.413E+00 -.349E-03 0.347E-03 -.186E-02
0.181E+00 -.287E+01 0.105E+04 -.175E+00 0.277E+01 -.105E+04 -.516E-02 0.958E-01 -.509E+00 0.237E-03 0.255E-03 -.213E-02
0.947E+01 0.175E+02 -.742E+03 -.944E+01 -.175E+02 0.742E+03 -.317E-01 0.288E-02 0.316E+00 -.755E-04 0.816E-04 -.214E-02
0.155E+02 -.530E+01 -.735E+03 -.155E+02 0.530E+01 0.734E+03 0.801E-02 -.226E-02 0.367E+00 0.325E-03 -.602E-03 -.186E-02
0.104E+02 0.966E+01 -.766E+03 -.104E+02 -.965E+01 0.766E+03 0.331E-01 -.116E-01 0.374E+00 0.483E-03 0.227E-04 -.216E-02
0.265E+01 -.344E+01 -.764E+03 -.268E+01 0.341E+01 0.764E+03 0.261E-01 0.327E-01 0.421E+00 0.287E-03 -.371E-03 -.192E-02
0.244E+01 0.141E+02 -.778E+03 -.241E+01 -.142E+02 0.778E+03 -.223E-01 0.109E-01 0.373E+00 -.366E-03 0.597E-03 -.200E-02
-.417E+01 -.547E+01 -.780E+03 0.417E+01 0.546E+01 0.780E+03 0.185E-02 0.485E-02 0.403E+00 -.296E-04 0.282E-03 -.191E-02
0.298E+01 0.610E+01 -.781E+03 -.298E+01 -.613E+01 0.781E+03 0.292E-02 0.270E-01 0.389E+00 0.229E-03 0.625E-03 -.211E-02
0.698E+01 -.616E+01 -.774E+03 -.696E+01 0.622E+01 0.773E+03 -.173E-01 -.603E-01 0.395E+00 0.480E-04 -.117E-03 -.171E-02
-.166E+02 -.674E+01 -.746E+03 0.166E+02 0.672E+01 0.746E+03 0.174E-02 0.180E-01 0.405E+00 -.246E-03 -.305E-03 -.210E-02
-.948E+01 0.145E+02 -.742E+03 0.957E+01 -.145E+02 0.742E+03 -.863E-01 0.719E-02 0.441E+00 -.516E-03 0.934E-04 -.219E-02
-.212E+01 -.839E+01 -.720E+03 0.211E+01 0.842E+01 0.720E+03 0.412E-02 -.244E-01 0.271E+00 -.363E-03 -.511E-03 -.207E-02
-.964E+01 0.570E+01 -.772E+03 0.962E+01 -.576E+01 0.771E+03 0.809E-02 0.667E-01 0.407E+00 0.110E-03 0.101E-04 -.217E-02
-.658E+01 -.165E+02 -.755E+03 0.657E+01 0.166E+02 0.755E+03 0.435E-02 -.419E-01 0.407E+00 -.942E-04 -.144E-04 -.202E-02
-.157E+01 -.191E+01 -.786E+03 0.154E+01 0.191E+01 0.786E+03 0.212E-01 -.290E-02 0.384E+00 0.245E-03 0.320E-03 -.210E-02
0.410E+01 -.198E+02 -.774E+03 -.410E+01 0.197E+02 0.774E+03 0.275E-02 0.105E+00 0.205E+00 0.755E-04 -.399E-03 -.183E-02
-.375E+01 0.607E+01 -.783E+03 0.376E+01 -.606E+01 0.783E+03 -.167E-01 -.766E-02 0.381E+00 -.108E-03 0.284E-03 -.196E-02
0.920E+01 0.579E+02 -.243E+04 -.917E+01 -.584E+02 0.242E+04 -.421E-01 0.535E+00 0.149E+01 -.372E-03 -.485E-04 -.731E-03
0.272E+02 0.601E+02 -.260E+04 -.272E+02 -.603E+02 0.260E+04 -.241E-01 0.151E+00 0.100E+01 0.599E-06 0.386E-03 -.751E-03
0.702E+02 0.559E+02 -.250E+04 -.707E+02 -.568E+02 0.250E+04 0.452E+00 0.850E+00 0.222E+01 0.300E-03 0.611E-05 -.808E-03
-.120E+02 0.664E+02 -.258E+04 0.121E+02 -.665E+02 0.258E+04 -.269E-01 0.358E-01 0.893E+00 -.302E-03 0.172E-03 -.495E-03
0.230E+02 -.829E+02 -.246E+04 -.227E+02 0.838E+02 0.246E+04 -.346E+00 -.824E+00 0.236E+01 -.905E-04 -.391E-03 -.555E-03
0.118E+02 -.249E+02 -.262E+04 -.119E+02 0.250E+02 0.262E+04 0.600E-01 -.845E-01 0.906E+00 -.273E-04 -.192E-03 -.357E-03
0.530E+02 -.267E+02 -.257E+04 -.534E+02 0.269E+02 0.257E+04 0.394E+00 -.237E+00 0.122E+01 0.302E-03 -.221E-03 -.506E-03
0.882E+01 0.832E+01 -.264E+04 -.884E+01 -.827E+01 0.264E+04 0.206E-01 -.488E-01 0.986E+00 0.117E-04 0.178E-03 -.459E-03
0.125E+02 0.170E+02 -.264E+04 -.126E+02 -.171E+02 0.264E+04 0.391E-01 0.108E+00 0.991E+00 0.321E-03 0.252E-03 -.679E-03
-.129E+01 0.124E+02 -.262E+04 0.118E+01 -.124E+02 0.261E+04 0.106E+00 0.132E-01 0.999E+00 0.267E-03 0.165E-04 -.608E-03
-.281E+02 0.182E+02 -.263E+04 0.281E+02 -.182E+02 0.263E+04 0.220E-01 0.247E-01 0.960E+00 -.207E-04 0.929E-04 -.497E-03
-.786E+02 0.225E+02 -.253E+04 0.788E+02 -.226E+02 0.252E+04 -.107E+00 0.139E+00 0.552E+00 -.190E-03 -.575E-04 -.482E-03
-.138E+02 -.239E+02 -.263E+04 0.138E+02 0.239E+02 0.263E+04 -.273E-01 -.328E-01 0.974E+00 0.700E-04 0.222E-03 -.511E-03
-.453E+02 -.803E+02 -.247E+04 0.457E+02 0.802E+02 0.247E+04 -.387E+00 -.428E-01 0.277E+00 -.296E-03 -.212E-03 -.490E-03
-.653E+01 -.541E+02 -.262E+04 0.659E+01 0.542E+02 0.262E+04 -.651E-01 -.127E+00 0.980E+00 -.536E-04 -.144E-03 -.444E-03
-.366E+02 -.282E+02 -.261E+04 0.367E+02 0.282E+02 0.261E+04 -.482E-01 -.345E-01 0.957E+00 0.831E-04 -.626E-04 -.386E-03
-.201E+02 0.196E+02 -.217E+03 0.196E+02 -.191E+02 0.213E+03 0.787E+00 -.189E+01 0.593E+01 -.202E-04 0.130E-05 0.832E-04
-.532E+02 -.274E+02 -.264E+03 0.544E+02 0.280E+02 0.264E+03 -.250E+01 -.843E+00 0.287E+01 -.227E-04 -.215E-04 0.800E-04
-.272E+02 0.323E+02 -.318E+03 0.335E+02 -.355E+02 0.321E+03 -.644E+01 0.342E+01 -.306E+01 0.134E-04 -.129E-04 0.620E-04
0.236E+02 -.904E+02 -.335E+03 -.242E+02 0.979E+02 0.338E+03 0.442E+00 -.760E+01 -.311E+01 0.195E-04 -.272E-04 0.482E-04
-.350E+02 -.155E+03 -.165E+04 0.111E+02 0.159E+03 0.165E+04 0.254E+02 -.311E+01 0.319E+01 -.748E-04 -.104E-03 0.454E-03
0.170E+03 -.479E+01 -.182E+04 -.199E+03 -.164E+02 0.179E+04 0.291E+02 0.212E+02 0.247E+02 0.131E-03 -.106E-03 0.325E-03
-.193E+03 0.272E+03 -.166E+04 0.212E+03 -.310E+03 0.168E+04 -.187E+02 0.375E+02 -.145E+02 -.136E-03 0.636E-04 0.366E-03
0.263E+03 0.431E+02 -.167E+04 -.312E+03 -.498E+02 0.168E+04 0.488E+02 0.651E+01 -.946E+01 0.169E-04 -.601E-04 0.352E-03
-.197E+03 -.136E+03 -.175E+04 0.199E+03 0.145E+03 0.176E+04 -.282E+01 -.828E+01 -.145E+02 -.833E-04 -.806E-04 0.349E-03
-----------------------------------------------------------------------------------------------
-.739E+02 -.473E+02 0.712E+01 0.199E-12 -.853E-13 -.614E-11 0.739E+02 0.473E+02 -.704E+01 -.149E-03 -.346E-03 -.797E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00195 6.36557 0.01888 0.000789 -0.002382 -0.007759
9.61868 8.76654 0.01641 0.001899 -0.001454 -0.004058
8.23229 6.36659 0.01771 0.001904 0.000018 -0.007430
6.84458 8.76677 0.02581 0.001664 -0.001574 -0.003279
12.38729 3.96439 0.02012 0.001126 -0.000322 -0.004351
11.00373 1.56236 0.03051 0.001215 0.000605 -0.002579
9.61778 3.96424 0.02100 0.001735 -0.000367 -0.006655
2.68856 1.56522 0.01981 0.003023 0.002067 -0.008901
15.16049 8.76624 0.03148 0.002320 -0.001067 -0.002244
13.77238 6.36723 0.01638 0.003018 -0.001204 -0.002986
12.38749 8.76592 0.02365 0.001934 -0.000617 -0.002306
5.45930 6.36628 0.01541 0.002566 0.000012 -0.006579
8.23103 1.56268 0.02613 0.002244 -0.000350 -0.005656
6.84670 3.96374 0.01921 0.002507 -0.000184 -0.009572
5.45995 1.56291 0.02402 -0.000453 -0.001375 -0.009143
4.07337 3.96417 0.01426 0.000936 -0.001798 -0.010297
12.38779 7.16072 2.31636 0.001997 -0.000117 -0.007070
11.00297 4.75745 2.31589 0.001375 -0.000302 -0.009785
9.61798 7.16394 2.31253 0.001471 0.001710 -0.009036
13.77433 4.76003 2.30685 0.002184 0.000301 -0.007259
11.00318 9.56098 2.32259 0.000420 0.002009 -0.006331
4.07599 2.36107 2.31600 -0.002817 -0.002970 -0.010292
8.23384 9.56508 2.31387 -0.001433 0.010550 -0.017359
12.39241 2.35769 2.32117 -0.000868 -0.003739 -0.009058
8.23108 4.76054 2.31103 -0.002478 -0.002892 -0.007382
6.84360 7.16074 2.31383 -0.001128 -0.000624 -0.004220
5.45850 4.75943 2.30565 -0.006102 -0.000729 -0.017024
15.16061 7.15882 2.31691 0.001923 -0.000754 -0.002997
9.61882 2.35600 2.32126 -0.001515 0.002288 -0.004775
13.77364 9.56032 2.32603 0.001037 0.000282 -0.005939
6.84531 2.35883 2.31931 -0.000340 -0.001490 -0.013097
16.54715 9.55433 2.33437 0.000708 -0.000562 -0.005009
5.46013 3.15163 4.56794 -0.004785 -0.002854 -0.016971
4.06892 5.55280 4.55414 -0.002313 -0.000785 -0.004664
2.68257 3.15205 4.57107 -0.005097 -0.000493 -0.013109
12.38356 5.55063 4.56616 -0.001712 0.002207 -0.006239
6.84642 0.75618 4.58450 0.001211 0.000449 -0.009799
11.00217 7.95647 4.57822 0.000225 -0.003408 -0.009795
4.07230 0.75757 4.57946 -0.001373 -0.002796 -0.012288
13.77338 7.96118 4.57616 -0.000896 0.000156 -0.004725
9.61994 5.55276 4.56456 -0.000995 -0.003232 -0.006893
8.23870 3.15140 4.56927 0.004144 0.000918 -0.005850
6.84391 5.55469 4.55700 -0.009532 0.002158 -0.004467
11.00333 3.14749 4.57793 -0.014488 0.008984 0.008154
8.23078 7.96862 4.56156 0.000364 -0.004869 -0.002868
1.29917 0.75393 4.58404 -0.002160 -0.001597 -0.011452
5.45884 7.94835 4.59197 -0.000530 -0.006296 0.002088
9.61797 0.75211 4.58892 -0.001210 0.000975 -0.006385
6.84738 3.93526 6.83914 -0.004191 -0.004254 -0.006964
5.45615 1.54345 6.88121 0.001971 -0.001862 -0.012895
4.05319 3.93505 6.83565 0.000529 -0.003645 -0.005377
8.23051 1.54789 6.88738 -0.000940 -0.003995 -0.019682
5.45266 6.34437 6.85470 -0.015818 -0.020388 0.041328
15.15296 8.75348 6.88996 -0.004180 0.001043 -0.009710
13.75195 6.35765 6.84040 -0.006241 -0.003430 -0.006089
12.38327 8.75525 6.88340 -0.001194 -0.002347 -0.010049
2.67935 1.54375 6.88090 -0.002334 -0.002847 -0.013456
12.37724 3.94894 6.87395 -0.003798 -0.001893 -0.012069
10.99781 1.54878 6.88794 -0.005505 0.006663 -0.012657
9.61929 3.94748 6.87738 -0.021448 0.028894 0.038197
9.61536 8.75511 6.87668 -0.001297 0.006335 -0.018381
8.24333 6.36876 6.82320 0.011569 -0.154113 0.322955
6.84595 8.75444 6.88183 -0.002103 0.001347 -0.018684
10.99965 6.35268 6.87418 0.010061 0.000795 -0.005476
8.35042 3.62423 9.68286 0.268919 -1.412148 1.061788
8.32185 5.39752 8.78227 -1.325581 -0.277934 1.986709
5.54264 4.88922 9.60726 -0.135345 0.215915 -0.077291
4.69707 6.19545 9.59412 -0.083441 -0.052786 0.075893
7.58132 5.15080 9.61148 1.362853 1.169840 -1.313022
4.72909 5.29602 9.21484 0.175367 0.077840 0.150408
8.49842 3.28388 10.66124 0.248967 -0.038937 -1.000754
6.39602 4.39751 11.52759 0.276493 -0.211593 0.634266
7.82123 4.59667 11.29081 -0.727027 0.701011 -1.433298
-----------------------------------------------------------------------------------
total drift: -0.000273 -0.000033 -0.000233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.1184502072 eV
energy without entropy= -454.1173071194 energy(sigma->0) = -454.11806918
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.366 0.273 7.196 7.835
33 0.366 0.275 7.195 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.273 7.198 7.837
43 0.366 0.275 7.198 7.839
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.202 7.841
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.372 0.214 7.215 7.802
50 0.375 0.214 7.204 7.793
51 0.367 0.212 7.210 7.790
52 0.375 0.215 7.202 7.793
53 0.361 0.215 7.204 7.781
54 0.374 0.212 7.206 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.207 7.801
61 0.376 0.215 7.202 7.793
62 0.382 0.228 7.209 7.819
63 0.374 0.213 7.205 7.792
64 0.375 0.215 7.203 7.794
65 1.072 0.642 0.343 2.057
66 0.979 0.488 0.223 1.690
67 1.142 0.637 0.342 2.122
68 1.175 0.624 0.350 2.150
69 0.153 0.621 0.000 0.774
70 0.148 0.638 0.000 0.786
71 0.152 0.630 0.000 0.782
72 0.154 0.625 0.000 0.779
73 0.525 0.672 0.093 1.290
--------------------------------------------------
tot 29.18 21.19 462.19 512.57
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): 5802.961
User time (sec): 4707.186
System time (sec): 1095.775
Elapsed time (sec): 5807.613
Maximum memory used (kb): 217272.
Average memory used (kb): N/A
Minor page faults: 145620
Major page faults: 0
Voluntary context switches: 3582