iterations/neb1_max2_image03_iter17_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 04:51:03
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 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 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 1 2.77 8 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 5 2.77 8 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 2 2.77 4 2.77 6 2.77 5 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 12 2.77 10 2.77 4 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 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.78 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 29 2.80 31 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 8 2.77 13 2.77 14 2.77 16 2.77 22 2.80 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 21 2.77 38 2.77 30 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 19 2.78
44 2.78 5 2.80 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 23 2.77 38 2.77 26 2.78 25 2.78
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 19 2.77 23 2.77 39 2.77 38 2.77 30 2.77 17 2.77 31 2.77 37 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 39 2.77 21 2.77
20 2.77 15 2.80 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 19 2.77 39 2.77 32 2.77 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.78 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 31 2.77 28 2.77 20 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 26 2.77 20 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.75 44 2.76 30 2.77 32 2.77 18 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 22 2.76 31 2.76 39 2.77 37 2.77 49 2.77 43 2.77 34 2.77 35 2.78
27 2.78 42 2.78 51 2.79 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.77 40 2.78
43 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 34 2.77 44 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 21 2.77 42 2.77 38 2.77 39 2.77 48 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 41 2.77 45 2.77 19 2.77 40 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 35 2.77 33 2.77 21 2.77 22 2.77 23 2.77 46 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.81
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 2.78
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 36 2.76 25 2.76 62 2.77 19 2.77 38 2.77 42 2.77 43 2.78
44 2.78 45 2.79 60 2.81 64 2.81
42 0.579 0.328 0.157- 29 2.75 31 2.76 44 2.77 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 2.75 26 2.76 27 2.76 47 2.77 33 2.77 41 2.78 34 2.78 42 2.78
45 2.78 62 2.78 53 2.79 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 18 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 46 2.76 39 2.76 19 2.76 26 2.76 62 2.76 38 2.77 47 2.77
43 2.78 41 2.79 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.76 44 2.76 32 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.77
23 2.78 57 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 53 2.77 43 2.77 48 2.77 45 2.77 40 2.77 34 2.77 46 2.77
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 47 2.77 30 2.77 37 2.77
29 2.78 52 2.80 59 2.80 54 2.80
49 0.412 0.410 0.235- 66 2.73 52 2.76 33 2.77 50 2.77 42 2.78 60 2.78 53 2.78 51 2.80
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 57 2.77 52 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.411 0.236- 58 2.76 57 2.76 35 2.76 50 2.78 55 2.78 33 2.79 53 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 54 2.76 49 2.76 59 2.77 56 2.77 60 2.78 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.662 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 55 2.79 51 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.236- 64 2.75 56 2.76 54 2.77 36 2.77 58 2.78 40 2.78 51 2.78 53 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 64 2.77 54 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.77 58 2.78 46 2.80 39 2.81
35 2.81
58 0.911 0.411 0.237- 60 2.75 51 2.76 59 2.77 64 2.77 55 2.78 57 2.78 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 60 2.76 63 2.77 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.78 66 2.78 49 2.78 44 2.79 62 2.79
42 2.80 41 2.81
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 39 2.80 38 2.80
45 2.82
62 0.412 0.664 0.235- 66 2.11 61 2.75 64 2.76 63 2.76 45 2.76 41 2.77 43 2.78 53 2.79
60 2.79 49 2.81
63 0.161 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 46 2.80 47 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 56 2.77 58 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.543 0.402 0.326- 69 1.13 71 1.52 66 1.75
66 0.454 0.566 0.300- 69 1.01 65 1.75 62 2.11 49 2.73 60 2.78
67 0.248 0.506 0.329- 70 0.99 68 1.56
68 0.104 0.643 0.328- 70 0.98 67 1.56
69 0.445 0.508 0.325- 66 1.01 65 1.13
70 0.151 0.546 0.318- 68 0.98 67 0.99
71 0.607 0.348 0.373- 65 1.52
72 0.329 0.482 0.394-
73 0.474 0.454 0.401-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660805740 0.663056290 0.000683610
0.411040180 0.913053620 0.000533420
0.410990390 0.663127280 0.000674600
0.160797690 0.913115680 0.000892880
0.910792220 0.412931880 0.000723660
0.911148830 0.162730970 0.001041710
0.661062220 0.412915450 0.000779400
0.161035730 0.163024430 0.000740230
0.910842200 0.913038340 0.001046360
0.910570820 0.663194690 0.000568090
0.660794490 0.912976070 0.000764530
0.160811060 0.663101500 0.000553490
0.661046720 0.162710620 0.000910330
0.411161720 0.412803520 0.000691780
0.411059180 0.162818390 0.000897840
0.160977170 0.412841610 0.000591660
0.744406130 0.745869700 0.079775830
0.744756380 0.495545870 0.079764640
0.494501460 0.746178760 0.079646800
0.994454410 0.495807420 0.079437560
0.494629530 0.995760900 0.079963900
0.244847780 0.246017440 0.079891790
0.244650070 0.996301950 0.079668220
0.995079930 0.245595500 0.079927900
0.494670390 0.495784890 0.079548100
0.244340680 0.745887680 0.079591150
0.244574140 0.495644220 0.079403310
0.994557050 0.745657180 0.079717620
0.744962240 0.245348280 0.079890080
0.744413820 0.995765100 0.080070350
0.494623250 0.245712710 0.079922930
0.994889730 0.995250630 0.080324690
0.328419920 0.328437170 0.157474580
0.077844110 0.578370710 0.156725890
0.078000690 0.328384070 0.157477180
0.827954370 0.578158570 0.157272310
0.578100850 0.078770670 0.157882830
0.577991620 0.828774980 0.157680500
0.327878760 0.079086040 0.157733310
0.827739840 0.829290720 0.157524750
0.578765010 0.578428120 0.157103900
0.579239120 0.328202960 0.157286130
0.328193900 0.578735010 0.156730430
0.828991740 0.327607140 0.157576360
0.327216120 0.830413120 0.156981220
0.078001740 0.078722520 0.157875390
0.078268950 0.828337520 0.157914430
0.828427030 0.078394450 0.157997530
0.412442160 0.410342700 0.235422940
0.411657010 0.160753840 0.237032540
0.160097480 0.410703290 0.235608370
0.661856040 0.161224860 0.237092640
0.161354310 0.661601650 0.235547220
0.910988230 0.911793640 0.237225500
0.909464290 0.662415550 0.235510590
0.661167530 0.911865710 0.237052720
0.161231280 0.161030150 0.237032070
0.910898220 0.411425170 0.236751660
0.911512270 0.161291760 0.237263770
0.662750670 0.411135070 0.236423610
0.411342070 0.912260550 0.236857730
0.411782180 0.664062040 0.234657890
0.161468860 0.912212420 0.236998890
0.661473580 0.661951740 0.236770200
0.542827790 0.401710480 0.326138180
0.453580070 0.565657560 0.299717740
0.247955260 0.505935060 0.329219130
0.103709190 0.642804370 0.328498090
0.445273040 0.507834230 0.324814720
0.150680140 0.545520420 0.317966690
0.607313010 0.347660580 0.373120700
0.328865620 0.481817190 0.394063230
0.474146730 0.453627070 0.401119440
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 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)
0.66080574 0.66305629 0.00068361
0.41104018 0.91305362 0.00053342
0.41099039 0.66312728 0.00067460
0.16079769 0.91311568 0.00089288
0.91079222 0.41293188 0.00072366
0.91114883 0.16273097 0.00104171
0.66106222 0.41291545 0.00077940
0.16103573 0.16302443 0.00074023
0.91084220 0.91303834 0.00104636
0.91057082 0.66319469 0.00056809
0.66079449 0.91297607 0.00076453
0.16081106 0.66310150 0.00055349
0.66104672 0.16271062 0.00091033
0.41116172 0.41280352 0.00069178
0.41105918 0.16281839 0.00089784
0.16097717 0.41284161 0.00059166
0.74440613 0.74586970 0.07977583
0.74475638 0.49554587 0.07976464
0.49450146 0.74617876 0.07964680
0.99445441 0.49580742 0.07943756
0.49462953 0.99576090 0.07996390
0.24484778 0.24601744 0.07989179
0.24465007 0.99630195 0.07966822
0.99507993 0.24559550 0.07992790
0.49467039 0.49578489 0.07954810
0.24434068 0.74588768 0.07959115
0.24457414 0.49564422 0.07940331
0.99455705 0.74565718 0.07971762
0.74496224 0.24534828 0.07989008
0.74441382 0.99576510 0.08007035
0.49462325 0.24571271 0.07992293
0.99488973 0.99525063 0.08032469
0.32841992 0.32843717 0.15747458
0.07784411 0.57837071 0.15672589
0.07800069 0.32838407 0.15747718
0.82795437 0.57815857 0.15727231
0.57810085 0.07877067 0.15788283
0.57799162 0.82877498 0.15768050
0.32787876 0.07908604 0.15773331
0.82773984 0.82929072 0.15752475
0.57876501 0.57842812 0.15710390
0.57923912 0.32820296 0.15728613
0.32819390 0.57873501 0.15673043
0.82899174 0.32760714 0.15757636
0.32721612 0.83041312 0.15698122
0.07800174 0.07872252 0.15787539
0.07826895 0.82833752 0.15791443
0.82842703 0.07839445 0.15799753
0.41244216 0.41034270 0.23542294
0.41165701 0.16075384 0.23703254
0.16009748 0.41070329 0.23560837
0.66185604 0.16122486 0.23709264
0.16135431 0.66160165 0.23554722
0.91098823 0.91179364 0.23722550
0.90946429 0.66241555 0.23551059
0.66116753 0.91186571 0.23705272
0.16123128 0.16103015 0.23703207
0.91089822 0.41142517 0.23675166
0.91151227 0.16129176 0.23726377
0.66275067 0.41113507 0.23642361
0.41134207 0.91226055 0.23685773
0.41178218 0.66406204 0.23465789
0.16146886 0.91221242 0.23699889
0.66147358 0.66195174 0.23677020
0.54282779 0.40171048 0.32613818
0.45358007 0.56565756 0.29971774
0.24795526 0.50593506 0.32921913
0.10370919 0.64280437 0.32849809
0.44527304 0.50783423 0.32481472
0.15068014 0.54552042 0.31796669
0.60731301 0.34766058 0.37312070
0.32886562 0.48181719 0.39406323
0.47414673 0.45362707 0.40111944
position of ions in cartesian coordinates (Angst):
11.00190533 6.36635909 0.01986052
9.61862728 8.76671755 0.01549714
8.23262131 6.36704070 0.01959876
6.84455810 8.76731342 0.02594032
12.38692824 3.96478047 0.02102407
11.00390591 1.56246733 0.03026419
9.61810587 3.96462272 0.02264345
2.68910451 1.56528500 0.02150547
15.15979710 8.76657084 0.03039928
13.77179276 6.36768794 0.01650438
12.38719820 8.76597295 0.02221144
5.45876543 6.36679318 0.01608022
8.23093627 1.56227194 0.02644728
6.84686379 3.96354802 0.02009788
5.45994708 1.56330669 0.02608442
4.07330410 3.96391374 0.01718915
12.38784634 7.16149506 2.31768028
11.00407210 4.75800170 2.31735518
9.61889176 7.16446251 2.31393165
13.77389883 4.76051298 2.30785272
11.00385757 9.56083451 2.32314417
4.07838778 2.36214540 2.32104920
8.23535982 9.56602942 2.31455395
12.39379685 2.35809413 2.32209828
8.23271898 4.76029666 2.31106418
6.84377087 7.16166769 2.31231488
5.45914732 4.75894601 2.30685768
15.16006623 7.15945454 2.31598914
9.61939683 2.35572044 2.32099952
13.77321404 9.56087483 2.32623680
6.84593393 2.35921952 2.32195389
16.54736322 9.55593513 2.33362599
5.46183324 3.15350144 4.57501638
4.06921841 5.55324741 4.55326513
2.68516617 3.15299159 4.57509191
12.38443912 5.55121054 4.56913995
6.84600694 0.75631945 4.58687702
11.00240668 7.95751312 4.58099885
4.07356814 0.75934749 4.58253311
13.77419895 7.96246502 4.57647394
9.62319609 5.55379864 4.56424723
8.24134204 3.15125266 4.56954145
6.84684073 5.55674525 4.55339703
11.00702122 3.14553187 4.57797333
8.23116499 7.97324178 4.56068308
1.30119170 0.75585714 4.58666087
5.45960687 7.95331283 4.58779508
9.61926246 0.75270716 4.59020934
6.84741847 3.93992036 6.83960425
5.45513043 1.54348384 6.88636701
4.05169740 3.94338258 6.84499144
8.23167288 1.54800636 6.88811306
5.45647405 6.35239231 6.84321488
15.15451618 8.75461981 6.89197296
13.75520565 6.36020700 6.84215069
12.38517883 8.75531179 6.88695329
2.68021737 1.54613684 6.88635335
12.37975108 3.95031374 6.87820677
10.99995715 1.54864870 6.89308480
9.62695610 3.94752833 6.86867612
9.61757796 8.75910286 6.88128836
8.24658160 6.37601584 6.81737770
6.84699212 8.75864074 6.88538940
11.00318659 6.35575371 6.87874540
8.24513851 3.85703779 9.47510077
8.16449035 5.43118164 8.70752327
5.55368021 4.85775388 9.56460980
4.71316666 6.17190954 9.54366185
7.75185046 4.87598883 9.43665107
4.69464021 5.23783416 9.23769928
8.66045675 3.33807571 10.84005630
6.31702901 4.62618528 11.44848731
7.77147551 4.35551682 11.65348723
--------------------------------------------------------------------------------------------------------
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 4617 (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) : 0.4219323E+04 (-0.2537817E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14405.063972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005103 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740685
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403802.34373203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14687066
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00125436
eigenvalues EBANDS = 2477.89535291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.32258476 eV
energy without entropy = 4219.32383913 energy(sigma->0) = 4219.32300288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4322511E+04 (-0.3922392E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14405.063972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005103 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740685
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403802.34373203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14687066
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00299281
eigenvalues EBANDS = -1844.61996437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.18848534 eV
energy without entropy = -103.19147815 energy(sigma->0) = -103.18948294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3233033E+03 (-0.3018136E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14405.063972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005103 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740685
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403802.34373203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14687066
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00914283
eigenvalues EBANDS = -2167.92943457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.49180552 eV
energy without entropy = -426.50094835 energy(sigma->0) = -426.49485313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.8557777E+01 (-0.8450968E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14405.063972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005103 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740685
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403802.34373203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14687066
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01133404
eigenvalues EBANDS = -2176.48940267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04958241 eV
energy without entropy = -435.06091645 energy(sigma->0) = -435.05336042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.2881472E+00 (-0.2873694E+00)
number of electron 674.0000009 magnetization 69.8644901
augmentation part 188.2305119 magnetization 53.6871872
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14405.063972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005103 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97187E+01 rms(broyden)= 0.97183E+01
rms(prec ) = 0.97982E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65740685
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403802.34373203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.14687066
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01117256
eigenvalues EBANDS = -2176.77738835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.33772957 eV
energy without entropy = -435.34890213 energy(sigma->0) = -435.34145376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.4557311E+02 (-0.1106414E+02)
number of electron 674.0000010 magnetization 67.5415398
augmentation part 199.7137675 magnetization 50.9091532
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.928819 electrons x Angstroem
Tr[quadrupol] -14391.909518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025239 eV
added-field ion interaction 10.609904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75220E+01 rms(broyden)= 0.75211E+01
rms(prec ) = 0.82026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8086
0.8086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.23696901
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -402953.90521206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64504647
PAW double counting = 51855.63826524 -50147.54960638
entropy T*S EENTRO = -0.00488698
eigenvalues EBANDS = -2904.94121190
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.76461955 eV
energy without entropy = -389.75973258 energy(sigma->0) = -389.76299056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.4299803E+03 (-0.4232008E+02)
number of electron 674.0000008 magnetization 66.1516809
augmentation part 181.1993225 magnetization 46.3257421
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -6.773522 electrons x Angstroem
Tr[quadrupol] -14401.299285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.342247 eV
added-field ion interaction -299.680041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15072E+02 rms(broyden)= 0.15072E+02
rms(prec ) = 0.20577E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
0.9483 0.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1052.63001592
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403757.89880660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.62656493
PAW double counting = 55032.31547324 -53350.96092857
entropy T*S EENTRO = -0.00173519
eigenvalues EBANDS = -2183.57151658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -819.74491582 eV
energy without entropy = -819.74318063 energy(sigma->0) = -819.74433742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9926
total energy-change (2. order) : 0.3340351E+03 (-0.1042195E+02)
number of electron 674.0000009 magnetization 62.9047053
augmentation part 195.0001033 magnetization 52.1178639
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.457970 electrons x Angstroem
Tr[quadrupol] -14408.283120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.062187 eV
added-field ion interaction 60.154745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87618E+01 rms(broyden)= 0.87614E+01
rms(prec ) = 0.98656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
1.3147 0.3268 0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.74486103
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403574.20991327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.65606427
PAW double counting = 56746.39657887 -55087.82419541
entropy T*S EENTRO = 0.00913979
eigenvalues EBANDS = -2370.59835431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485.70980199 eV
energy without entropy = -485.71894178 energy(sigma->0) = -485.71284858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10220
total energy-change (2. order) : 0.6706682E+02 (-0.6947541E+01)
number of electron 674.0000009 magnetization 59.7025226
augmentation part 200.1654363 magnetization 50.7098217
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.543347 electrons x Angstroem
Tr[quadrupol] -14384.254815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008637 eV
added-field ion interaction -25.660382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59948E+01 rms(broyden)= 0.59946E+01
rms(prec ) = 0.82169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
1.7487 0.6759 0.3275 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.98328447
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -402851.51157403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.75526650
PAW double counting = 59738.51886300 -58114.26804610
entropy T*S EENTRO = -0.00201783
eigenvalues EBANDS = -2912.23477111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.64297806 eV
energy without entropy = -418.64096023 energy(sigma->0) = -418.64230545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10244
total energy-change (2. order) : 0.5001003E+02 (-0.3241811E+01)
number of electron 674.0000009 magnetization 57.3232313
augmentation part 200.1163394 magnetization 41.9814360
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.650762 electrons x Angstroem
Tr[quadrupol] -14413.569896
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.079721 eV
added-field ion interaction -53.333428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26824E+01 rms(broyden)= 0.26823E+01
rms(prec ) = 0.34757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
1.9150 0.6594 0.6594 0.3160 0.1175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.23915501
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403531.54758075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.89232526
PAW double counting = 60672.13101171 -59045.09848213
entropy T*S EENTRO = 0.00287190
eigenvalues EBANDS = -2163.36826700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.63294896 eV
energy without entropy = -368.63582086 energy(sigma->0) = -368.63390626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) :-0.7498181E+01 (-0.1411480E+01)
number of electron 674.0000010 magnetization 56.0024338
augmentation part 201.2190177 magnetization 38.9346663
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.168434 electrons x Angstroem
Tr[quadrupol] -14414.641438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000830 eV
added-field ion interaction 6.446920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33783E+01 rms(broyden)= 0.33778E+01
rms(prec ) = 0.44571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
2.1801 0.6847 0.5346 0.5346 0.2993 0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.09839408
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403492.84846279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.75588949
PAW double counting = 61286.00863679 -59664.79060379
entropy T*S EENTRO = -0.00850839
eigenvalues EBANDS = -2260.46249283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.13113039 eV
energy without entropy = -376.12262200 energy(sigma->0) = -376.12829426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9990
total energy-change (2. order) : 0.5600075E+01 (-0.4498060E+00)
number of electron 674.0000010 magnetization 54.8240292
augmentation part 201.0532656 magnetization 39.7442482
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.408141 electrons x Angstroem
Tr[quadrupol] -14408.782583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004873 eV
added-field ion interaction 16.839572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18781E+01 rms(broyden)= 0.18780E+01
rms(prec ) = 0.21995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.0851 0.5998 0.5998 0.1177 0.5695 0.5695 0.2913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.48700218
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403388.15356038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76587248
PAW double counting = 61742.72447861 -60126.73100461
entropy T*S EENTRO = -0.01345302
eigenvalues EBANDS = -2363.72640750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.53105519 eV
energy without entropy = -370.51760217 energy(sigma->0) = -370.52657085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) :-0.2294818E+00 (-0.1502635E+00)
number of electron 674.0000010 magnetization 54.0211601
augmentation part 200.9866790 magnetization 38.9812302
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.462885 electrons x Angstroem
Tr[quadrupol] -14405.447880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006268 eV
added-field ion interaction 17.717211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14647E+01 rms(broyden)= 0.14647E+01
rms(prec ) = 0.16022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
2.0601 0.6672 0.6672 0.5355 0.5355 0.1177 0.2982 0.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.36324679
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403329.07751887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83726525
PAW double counting = 61532.82726650 -59914.04601399
entropy T*S EENTRO = -0.01294973
eigenvalues EBANDS = -2425.76784993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.76053694 eV
energy without entropy = -370.74758722 energy(sigma->0) = -370.75622037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) :-0.2197865E+01 (-0.8000853E-01)
number of electron 674.0000010 magnetization 50.8301400
augmentation part 200.9161143 magnetization 34.8408465
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.498941 electrons x Angstroem
Tr[quadrupol] -14404.165563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007283 eV
added-field ion interaction 14.631333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10872E+01 rms(broyden)= 0.10871E+01
rms(prec ) = 0.11520E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
2.1141 1.0153 1.0153 0.6197 0.4940 0.4940 0.2970 0.1177 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.27635412
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403310.16875086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.41910890
PAW double counting = 61466.48441953 -59846.63850530
entropy T*S EENTRO = -0.00900277
eigenvalues EBANDS = -2442.43804262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.95840197 eV
energy without entropy = -372.94939920 energy(sigma->0) = -372.95540104
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11996
total energy-change (2. order) :-0.1014893E+02 (-0.2733949E+00)
number of electron 674.0000010 magnetization 47.9961076
augmentation part 200.8086591 magnetization 32.7770093
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.539167 electrons x Angstroem
Tr[quadrupol] -14400.960555
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008505 eV
added-field ion interaction 31.897643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13667E+01 rms(broyden)= 0.13666E+01
rms(prec ) = 0.15928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.1118 1.2256 1.2256 0.7066 0.5406 0.5406 0.1177 0.3881 0.2907 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.54144220
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403256.14623565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50940754
PAW double counting = 61583.86316349 -59964.81384349
entropy T*S EENTRO = -0.01076628
eigenvalues EBANDS = -2516.16651313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10732829 eV
energy without entropy = -383.09656200 energy(sigma->0) = -383.10373953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11742
total energy-change (2. order) :-0.6032828E+01 (-0.2487018E+00)
number of electron 674.0000010 magnetization 46.6337902
augmentation part 200.5041283 magnetization 31.5761669
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.450768 electrons x Angstroem
Tr[quadrupol] -14400.784329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005944 eV
added-field ion interaction 30.702633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13732E+01 rms(broyden)= 0.13732E+01
rms(prec ) = 0.17171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.0384 1.1343 1.1343 1.0778 0.5737 0.5737 0.4441 0.1177 0.2830 0.2830
0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.34899179
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403277.22127423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.13435913
PAW double counting = 61576.16795948 -59956.06108530
entropy T*S EENTRO = -0.00519388
eigenvalues EBANDS = -2497.61993069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14015667 eV
energy without entropy = -389.13496279 energy(sigma->0) = -389.13842538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.5157543E+00 (-0.8780170E-01)
number of electron 674.0000010 magnetization 45.0948205
augmentation part 200.2181290 magnetization 30.1992774
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.404071 electrons x Angstroem
Tr[quadrupol] -14402.880351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004777 eV
added-field ion interaction 27.522037 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85403E+00 rms(broyden)= 0.85401E+00
rms(prec ) = 0.10344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
1.9264 1.8031 0.9688 0.9688 0.6116 0.6116 0.4910 0.4910 0.1177 0.2951
0.2410 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.16956421
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403332.63241746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.83172306
PAW double counting = 61493.94681587 -59872.34529535
entropy T*S EENTRO = -0.00927246
eigenvalues EBANDS = -2440.73304589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.65591099 eV
energy without entropy = -389.64663852 energy(sigma->0) = -389.65282017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10594
total energy-change (2. order) :-0.2930211E+01 (-0.5530410E-01)
number of electron 674.0000010 magnetization 43.7330853
augmentation part 200.1806703 magnetization 29.6580867
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.410412 electrons x Angstroem
Tr[quadrupol] -14403.513540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004928 eV
added-field ion interaction 27.953929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74774E+00 rms(broyden)= 0.74773E+00
rms(prec ) = 0.84124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7159
2.0304 2.0304 0.8767 0.8767 0.6771 0.6771 0.5121 0.5121 0.1177 0.2947
0.2793 0.2364 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.60130474
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403342.71348559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.47105820
PAW double counting = 61427.22085339 -59805.38099110
entropy T*S EENTRO = -0.00476179
eigenvalues EBANDS = -2431.89611674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.58612185 eV
energy without entropy = -392.58136006 energy(sigma->0) = -392.58453459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10342
total energy-change (2. order) :-0.1928030E+01 (-0.2452094E-01)
number of electron 674.0000010 magnetization 42.1974368
augmentation part 200.2784995 magnetization 28.6744406
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.433488 electrons x Angstroem
Tr[quadrupol] -14403.041111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005497 eV
added-field ion interaction 29.525654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69644E+00 rms(broyden)= 0.69644E+00
rms(prec ) = 0.78764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
2.1587 1.9923 0.8080 0.8080 0.8771 0.8771 0.5373 0.5373 0.1177 0.3268
0.3268 0.2998 0.2304 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.17246042
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403326.51782216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.89803920
PAW double counting = 61380.48186859 -59758.78547626
entropy T*S EENTRO = -0.01032673
eigenvalues EBANDS = -2449.86891169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.51415160 eV
energy without entropy = -394.50382487 energy(sigma->0) = -394.51070936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10923
total energy-change (2. order) :-0.1540363E+01 (-0.2501417E-01)
number of electron 674.0000010 magnetization 38.4219226
augmentation part 200.3412145 magnetization 25.4998378
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.455697 electrons x Angstroem
Tr[quadrupol] -14402.656947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006075 eV
added-field ion interaction 29.678736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71997E+00 rms(broyden)= 0.71997E+00
rms(prec ) = 0.82448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7478
2.3041 2.0876 1.1038 1.1038 0.8144 0.8144 0.5625 0.5625 0.4000 0.4000
0.1177 0.2955 0.2525 0.1858 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.32496415
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403317.06364152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.81296117
PAW double counting = 61341.97778848 -59720.29032730
entropy T*S EENTRO = -0.01203032
eigenvalues EBANDS = -2459.92024623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.05451453 eV
energy without entropy = -396.04248420 energy(sigma->0) = -396.05050442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12451
total energy-change (2. order) :-0.3150370E+01 (-0.1029780E+00)
number of electron 674.0000010 magnetization 33.9701280
augmentation part 200.3849736 magnetization 22.3795431
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.461962 electrons x Angstroem
Tr[quadrupol] -14402.753132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006243 eV
added-field ion interaction 27.330111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67584E+00 rms(broyden)= 0.67583E+00
rms(prec ) = 0.77053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8388
3.0281 2.4892 1.3695 1.3695 0.7083 0.7083 0.7169 0.5614 0.5614 0.5426
0.1177 0.2964 0.3203 0.2398 0.1855 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.97617177
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403317.69007585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.67509403
PAW double counting = 61238.05134338 -59615.87209397
entropy T*S EENTRO = -0.00997532
eigenvalues EBANDS = -2458.45136527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.20488419 eV
energy without entropy = -399.19490887 energy(sigma->0) = -399.20155908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13094
total energy-change (2. order) :-0.4303093E+01 (-0.1508795E+00)
number of electron 674.0000010 magnetization 29.1923113
augmentation part 200.2021074 magnetization 19.1416290
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.314167 electrons x Angstroem
Tr[quadrupol] -14404.554360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002888 eV
added-field ion interaction 15.774358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54126E+00 rms(broyden)= 0.54124E+00
rms(prec ) = 0.58465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9118
4.5132 2.3447 1.4933 1.4933 0.7549 0.7549 0.7556 0.5561 0.5561 0.5544
0.1177 0.3744 0.2953 0.3071 0.2402 0.1856 0.2044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.42377365
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403360.11481046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53769288
PAW double counting = 61109.29683747 -59485.74178746
entropy T*S EENTRO = -0.01584683
eigenvalues EBANDS = -2407.00985354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.50797725 eV
energy without entropy = -403.49213042 energy(sigma->0) = -403.50269497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13205
total energy-change (2. order) :-0.4084525E+01 (-0.1411871E+00)
number of electron 674.0000010 magnetization 25.2522832
augmentation part 200.0128684 magnetization 16.9402230
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.131237 electrons x Angstroem
Tr[quadrupol] -14406.739782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000504 eV
added-field ion interaction 6.197885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47000E+00 rms(broyden)= 0.46999E+00
rms(prec ) = 0.48714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
5.5657 2.3199 1.5915 1.5915 0.7776 0.7776 0.5576 0.5576 0.6744 0.6744
0.4123 0.1177 0.3332 0.2934 0.2565 0.2378 0.1856 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.84968514
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403401.50604962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.33728468
PAW double counting = 61025.19365159 -59400.92309839
entropy T*S EENTRO = -0.01761701
eigenvalues EBANDS = -2357.64237569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.59250227 eV
energy without entropy = -407.57488526 energy(sigma->0) = -407.58662994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12290
total energy-change (2. order) :-0.2570282E+01 (-0.7274262E-01)
number of electron 674.0000010 magnetization 23.1691168
augmentation part 199.9363650 magnetization 16.5290251
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.059116 electrons x Angstroem
Tr[quadrupol] -14408.670433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction -2.439084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47296E+00 rms(broyden)= 0.47295E+00
rms(prec ) = 0.48485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9424
5.9720 2.3467 1.6415 1.6415 0.7867 0.7867 0.5593 0.5593 0.6717 0.6717
0.1177 0.3559 0.3559 0.2947 0.2947 0.2425 0.1856 0.2036 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.21311712
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403430.12186156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.19646255
PAW double counting = 60983.80978838 -59359.44058987
entropy T*S EENTRO = -0.02867847
eigenvalues EBANDS = -2320.90703928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.16278409 eV
energy without entropy = -410.13410562 energy(sigma->0) = -410.15322460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11205
total energy-change (2. order) :-0.9648351E+00 (-0.1830964E-01)
number of electron 674.0000010 magnetization 21.8751452
augmentation part 199.9029849 magnetization 16.2126693
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.185292 electrons x Angstroem
Tr[quadrupol] -14409.910470
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001004 eV
added-field ion interaction -4.880795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47477E+00 rms(broyden)= 0.47477E+00
rms(prec ) = 0.48503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9125
6.1118 2.3614 1.6583 1.6583 0.7895 0.7895 0.6667 0.6667 0.5595 0.5595
0.1177 0.3232 0.3232 0.3001 0.3001 0.2770 0.2362 0.1855 0.2048 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77050451
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403444.91679210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38763309
PAW double counting = 60956.37672417 -59331.90305111
entropy T*S EENTRO = -0.03131535
eigenvalues EBANDS = -2303.92733942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12761917 eV
energy without entropy = -411.09630382 energy(sigma->0) = -411.11718072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.3310628E+00 (-0.6053963E-02)
number of electron 674.0000010 magnetization 22.5447621
augmentation part 199.8840316 magnetization 17.5502416
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.249236 electrons x Angstroem
Tr[quadrupol] -14410.666139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001817 eV
added-field ion interaction -4.334271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48656E+00 rms(broyden)= 0.48656E+00
rms(prec ) = 0.49522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
5.9419 2.3414 1.6344 1.6344 0.5547 0.7913 0.7913 0.6636 0.6636 0.5617
0.5617 0.4544 0.4544 0.1177 0.3119 0.3006 0.2688 0.2385 0.1856 0.2038
0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31621495
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403453.27202336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13126594
PAW double counting = 60936.10106183 -59311.51965645
entropy T*S EENTRO = -0.03144829
eigenvalues EBANDS = -2296.30011360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45868193 eV
energy without entropy = -411.42723364 energy(sigma->0) = -411.44819916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10168
total energy-change (2. order) : 0.1071244E+00 (-0.1163568E-02)
number of electron 674.0000010 magnetization 25.5417718
augmentation part 199.8959990 magnetization 20.1631822
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.228871 electrons x Angstroem
Tr[quadrupol] -14410.400535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001532 eV
added-field ion interaction -3.297267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47624E+00 rms(broyden)= 0.47624E+00
rms(prec ) = 0.48605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9695
6.0494 2.2588 2.2603 1.5996 1.5996 0.8217 0.8217 0.5611 0.5611 0.6846
0.6846 0.6430 0.6430 0.1177 0.3541 0.3220 0.2956 0.2523 0.2396 0.1856
0.2034 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.35350443
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403449.74045279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21542849
PAW double counting = 60944.54423312 -59320.01168907
entropy T*S EENTRO = -0.03193897
eigenvalues EBANDS = -2300.79665976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.35155752 eV
energy without entropy = -411.31961855 energy(sigma->0) = -411.34091120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12765
total energy-change (2. order) : 0.1233486E+00 (-0.1054630E-01)
number of electron 674.0000010 magnetization 28.1546470
augmentation part 199.9480724 magnetization 20.9745567
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.165810 electrons x Angstroem
Tr[quadrupol] -14409.574321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000804 eV
added-field ion interaction -1.894051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47054E+00 rms(broyden)= 0.47053E+00
rms(prec ) = 0.47861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
6.3904 3.9503 2.2589 1.6040 1.6040 0.9241 0.9241 0.7295 0.7295 0.5585
0.5585 0.6448 0.6448 0.4508 0.1177 0.3247 0.2961 0.2961 0.2500 0.2386
0.2034 0.1856 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75744841
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403438.90226650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36329837
PAW double counting = 60974.35899730 -59350.17724185
entropy T*S EENTRO = -0.02377739
eigenvalues EBANDS = -2312.72068427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.22820890 eV
energy without entropy = -411.20443151 energy(sigma->0) = -411.22028311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13141
total energy-change (2. order) :-0.1623655E+00 (-0.1035403E-01)
number of electron 674.0000010 magnetization 32.1327792
augmentation part 199.9707963 magnetization 23.5903056
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.139625 electrons x Angstroem
Tr[quadrupol] -14409.047591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000570 eV
added-field ion interaction -1.594933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50786E+00 rms(broyden)= 0.50785E+00
rms(prec ) = 0.52123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0977
6.4492 5.6783 2.3226 1.6021 1.6021 1.0104 1.0104 0.7371 0.7371 0.5581
0.5581 0.6403 0.6403 0.4986 0.1177 0.3275 0.3010 0.3010 0.2533 0.2388
0.1856 0.2045 0.1997 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05680002
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403431.89934035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.41641350
PAW double counting = 60991.10667402 -59367.05312764
entropy T*S EENTRO = -0.01173008
eigenvalues EBANDS = -2320.12228096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.39057445 eV
energy without entropy = -411.37884437 energy(sigma->0) = -411.38666443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13235
total energy-change (2. order) : 0.3421375E+00 (-0.1137710E-01)
number of electron 674.0000010 magnetization 31.4349182
augmentation part 199.9753686 magnetization 21.6693067
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.091883 electrons x Angstroem
Tr[quadrupol] -14408.004746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction -1.597875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61307E+00 rms(broyden)= 0.61307E+00
rms(prec ) = 0.62136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0421
6.5883 5.1478 2.3020 1.6112 1.6112 1.0040 1.0040 0.7389 0.7389 0.5583
0.5583 0.6390 0.6390 0.5048 0.1177 0.3282 0.3028 0.3028 0.2530 0.2389
0.1856 0.2042 0.1997 0.1706 0.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05418160
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403419.94711888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.11177865
PAW double counting = 61010.71869376 -59386.66383857
entropy T*S EENTRO = -0.01024204
eigenvalues EBANDS = -2332.42790853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04843697 eV
energy without entropy = -411.03819493 energy(sigma->0) = -411.04502295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10161
total energy-change (2. order) :-0.3170752E+00 (-0.5644199E-03)
number of electron 674.0000010 magnetization 21.3006659
augmentation part 199.9728114 magnetization 11.6997611
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.108281 electrons x Angstroem
Tr[quadrupol] -14408.259318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -1.559957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58992E+00 rms(broyden)= 0.58992E+00
rms(prec ) = 0.59839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
8.5987 1.8817 1.8817 2.2252 1.7158 1.7158 1.0209 1.0209 0.7519 0.7519
0.5587 0.5587 0.6022 0.5841 0.5841 0.1177 0.3414 0.3414 0.3232 0.2956
0.2508 0.2389 0.2034 0.1856 0.1706 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.09200341
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403422.52711122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.74797097
PAW double counting = 61006.98622572 -59382.92863821
entropy T*S EENTRO = -0.01110562
eigenvalues EBANDS = -2329.84087423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.36551214 eV
energy without entropy = -411.35440652 energy(sigma->0) = -411.36181027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16294
total energy-change (2. order) :-0.7994197E+00 (-0.5055361E-01)
number of electron 674.0000010 magnetization 16.7094934
augmentation part 199.8802617 magnetization 10.7465255
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.372592 electrons x Angstroem
Tr[quadrupol] -14412.277834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004061 eV
added-field ion interaction -4.256123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51571E+00 rms(broyden)= 0.51565E+00
rms(prec ) = 0.52821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
10.6715 2.2461 2.2461 2.2218 1.8086 1.8086 1.0715 1.0715 0.7569 0.7569
0.5597 0.5597 0.6432 0.5606 0.5606 0.5550 0.1177 0.3520 0.3204 0.2961
0.2766 0.2495 0.2385 0.2034 0.1856 0.1706 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39211960
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403462.18275334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.57734158
PAW double counting = 60938.96835431 -59314.91966986
entropy T*S EENTRO = -0.02893891
eigenvalues EBANDS = -2287.08740221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.16493180 eV
energy without entropy = -412.13599289 energy(sigma->0) = -412.15528550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15109
total energy-change (2. order) :-0.4221923E+00 (-0.1477884E-01)
number of electron 674.0000010 magnetization 7.1379628
augmentation part 199.9870492 magnetization 3.4579461
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.391309 electrons x Angstroem
Tr[quadrupol] -14412.506985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004480 eV
added-field ion interaction -21.982722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54315E+00 rms(broyden)= 0.54310E+00
rms(prec ) = 0.54710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3370
16.6701 2.0818 2.0818 2.1036 2.1084 2.1084 1.1091 1.1091 0.7656 0.7656
0.5605 0.5605 0.6095 0.6095 0.6063 0.6063 0.4101 0.1177 0.3347 0.3025
0.3025 0.2769 0.2493 0.2390 0.2034 0.1856 0.1706 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.66510201
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403455.56128869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01907534
PAW double counting = 60915.42698511 -59291.59939128
entropy T*S EENTRO = -0.02473911
eigenvalues EBANDS = -2275.62888452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.58712410 eV
energy without entropy = -412.56238499 energy(sigma->0) = -412.57887773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15891
total energy-change (2. order) :-0.3758404E+00 (-0.3471665E-01)
number of electron 674.0000010 magnetization 4.7782264
augmentation part 200.0146772 magnetization 3.6718168
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.544119 electrons x Angstroem
Tr[quadrupol] -14414.551445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008661 eV
added-field ion interaction -38.684384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37308E+00 rms(broyden)= 0.37306E+00
rms(prec ) = 0.38114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3260
17.5865 2.0281 2.0281 2.1483 2.1483 2.0755 1.1147 1.1147 0.7688 0.7688
0.5607 0.5607 0.6076 0.6076 0.5697 0.5697 0.4713 0.1177 0.3366 0.3009
0.3009 0.2834 0.2495 0.2391 0.2034 0.1856 0.1887 0.1705 0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.95925777
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403469.54537441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.54099434
PAW double counting = 60881.29695338 -59257.87820479
entropy T*S EENTRO = 0.01807408
eigenvalues EBANDS = -2244.47068194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.96296451 eV
energy without entropy = -412.98103860 energy(sigma->0) = -412.96898921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11985
total energy-change (2. order) :-0.9026466E+00 (-0.2715832E-02)
number of electron 674.0000010 magnetization 4.6228315
augmentation part 200.0267647 magnetization 3.7760157
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.578655 electrons x Angstroem
Tr[quadrupol] -14415.030375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009796 eV
added-field ion interaction -44.592723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28950E+00 rms(broyden)= 0.28950E+00
rms(prec ) = 0.29845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
17.5198 2.0338 2.0338 2.1447 2.1447 2.0638 1.1148 1.1148 0.7683 0.7683
0.5608 0.5608 0.6089 0.6089 0.6077 0.4854 0.4854 0.1177 0.3343 0.2994
0.2994 0.2798 0.2494 0.2391 0.2034 0.1856 0.1706 0.1888 0.1695 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.04978427
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403474.79475767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59842080
PAW double counting = 60878.94047840 -59255.69241579
entropy T*S EENTRO = 0.01009551
eigenvalues EBANDS = -2233.09323365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.86561108 eV
energy without entropy = -413.87570660 energy(sigma->0) = -413.86897625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) :-0.1361378E+00 (-0.3619263E-03)
number of electron 674.0000010 magnetization 4.8785336
augmentation part 200.0296910 magnetization 4.0745517
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.574098 electrons x Angstroem
Tr[quadrupol] -14414.941929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009642 eV
added-field ion interaction -45.954491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27085E+00 rms(broyden)= 0.27085E+00
rms(prec ) = 0.28121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
17.6985 2.1604 2.1604 2.1937 2.1937 1.9004 1.1144 1.1144 0.7887 0.7887
0.7399 0.7399 0.5599 0.5599 0.6849 0.6386 0.6386 0.5376 0.1177 0.3834
0.3290 0.3135 0.2996 0.2748 0.2492 0.2388 0.2034 0.1856 0.1890 0.1706
0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.68817055
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403473.55119368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44748583
PAW double counting = 60885.76429010 -59262.61288807
entropy T*S EENTRO = 0.00872045
eigenvalues EBANDS = -2232.86235113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00174892 eV
energy without entropy = -414.01046937 energy(sigma->0) = -414.00465574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12050
total energy-change (2. order) :-0.3388822E+00 (-0.1433330E-02)
number of electron 674.0000010 magnetization 4.0274773
augmentation part 200.0384998 magnetization 3.2336013
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.571798 electrons x Angstroem
Tr[quadrupol] -14414.590641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009565 eV
added-field ion interaction -45.770361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23833E+00 rms(broyden)= 0.23833E+00
rms(prec ) = 0.24770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
19.6131 2.1949 2.1949 2.2315 2.2315 1.6837 1.2190 1.2190 1.0414 1.0414
0.7403 0.7403 0.6650 0.5605 0.5605 0.6188 0.6188 0.5510 0.4449 0.1177
0.3463 0.3116 0.3116 0.2962 0.2563 0.2492 0.2387 0.2034 0.1856 0.1891
0.1707 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.87237736
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403462.66630512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02944287
PAW double counting = 60914.31906754 -59291.52465454
entropy T*S EENTRO = 0.00834324
eigenvalues EBANDS = -2243.49491948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34063108 eV
energy without entropy = -414.34897432 energy(sigma->0) = -414.34341216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12960
total energy-change (2. order) :-0.2930512E+00 (-0.2206011E-02)
number of electron 674.0000010 magnetization 3.0439668
augmentation part 200.0568511 magnetization 2.4095753
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.585305 electrons x Angstroem
Tr[quadrupol] -14414.501207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010022 eV
added-field ion interaction -46.851511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19446E+00 rms(broyden)= 0.19446E+00
rms(prec ) = 0.20870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
20.7357 2.0446 2.0446 2.0801 2.0801 1.7708 1.7708 1.4678 1.0602 1.0602
0.7562 0.7562 0.6232 0.6232 0.5608 0.5608 0.6018 0.6018 0.5545 0.1177
0.3789 0.3391 0.3139 0.2976 0.2916 0.2386 0.2494 0.2462 0.2034 0.1856
0.1890 0.1706 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.79077005
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403450.13522792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58579572
PAW double counting = 60931.99067040 -59309.57981070
entropy T*S EENTRO = 0.00524551
eigenvalues EBANDS = -2254.40714241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63368232 eV
energy without entropy = -414.63892783 energy(sigma->0) = -414.63543082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.1568834E+00 (-0.1103562E-02)
number of electron 674.0000010 magnetization 1.8745189
augmentation part 200.0669534 magnetization 1.4430535
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.575551 electrons x Angstroem
Tr[quadrupol] -14414.479755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009691 eV
added-field ion interaction -44.353551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16054E+00 rms(broyden)= 0.16054E+00
rms(prec ) = 0.18241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
21.7883 2.5296 2.5296 1.8794 1.8794 1.8345 1.8345 1.4978 1.0577 1.0577
0.7802 0.7802 0.6345 0.6345 0.5599 0.5599 0.6251 0.6251 0.5922 0.4513
0.1177 0.3630 0.3206 0.3052 0.3052 0.2792 0.2386 0.2488 0.2471 0.2034
0.1856 0.1891 0.1706 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.28906110
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403439.85005781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31523666
PAW double counting = 60937.82128955 -59315.62396238
entropy T*S EENTRO = 0.00206455
eigenvalues EBANDS = -2266.86021439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79056568 eV
energy without entropy = -414.79263023 energy(sigma->0) = -414.79125386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11899
total energy-change (2. order) :-0.1654962E+00 (-0.1254225E-02)
number of electron 674.0000010 magnetization 1.1676933
augmentation part 200.0760455 magnetization 0.9973815
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.553140 electrons x Angstroem
Tr[quadrupol] -14414.136497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008951 eV
added-field ion interaction -39.325785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11574E+00 rms(broyden)= 0.11574E+00
rms(prec ) = 0.13512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
22.3627 2.7735 2.7735 1.8810 1.8810 1.7394 1.7394 1.5823 1.0468 1.0468
0.7996 0.7996 0.6450 0.6450 0.5595 0.5595 0.6401 0.6401 0.6281 0.5003
0.1177 0.3955 0.3415 0.3168 0.3168 0.2972 0.2755 0.2487 0.2385 0.2440
0.2034 0.1856 0.1890 0.1706 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.31756798
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403419.13231043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99992090
PAW double counting = 60944.13774806 -59322.14243859
entropy T*S EENTRO = -0.00110568
eigenvalues EBANDS = -2292.25146119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.95606190 eV
energy without entropy = -414.95495623 energy(sigma->0) = -414.95569334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.1761120E+00 (-0.8382572E-03)
number of electron 674.0000010 magnetization 0.8982946
augmentation part 200.0886620 magnetization 0.8935757
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.518564 electrons x Angstroem
Tr[quadrupol] -14413.579296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007867 eV
added-field ion interaction -35.320344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96096E-01 rms(broyden)= 0.96094E-01
rms(prec ) = 0.11250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3929
22.6236 2.9232 2.9232 1.8824 1.8824 1.7080 1.7080 1.4754 1.0575 1.0575
0.8614 0.8614 0.7230 0.7230 0.6792 0.6792 0.5600 0.5600 0.6032 0.5102
0.5102 0.1177 0.3636 0.3343 0.3016 0.3016 0.2985 0.2654 0.2496 0.2386
0.2427 0.2034 0.1856 0.1890 0.1706 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.32409255
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403397.71402706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69980466
PAW double counting = 60949.49501389 -59327.63699526
entropy T*S EENTRO = -0.00160434
eigenvalues EBANDS = -2317.41447540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13217391 eV
energy without entropy = -415.13056958 energy(sigma->0) = -415.13163913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.1235727E+00 (-0.6174327E-03)
number of electron 674.0000010 magnetization 0.6765920
augmentation part 200.1073278 magnetization 0.7322565
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.469736 electrons x Angstroem
Tr[quadrupol] -14412.877713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006455 eV
added-field ion interaction -29.191581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86306E-01 rms(broyden)= 0.86305E-01
rms(prec ) = 0.10006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
22.9028 3.0607 3.0607 1.8934 1.8934 1.7816 1.7816 1.3101 1.3101 0.9988
0.9988 0.9384 0.7527 0.7527 0.6507 0.6507 0.5602 0.5602 0.5780 0.5584
0.5584 0.1177 0.3862 0.3478 0.3161 0.3161 0.2994 0.2759 0.2502 0.2389
0.2447 0.2034 0.2215 0.1856 0.1890 0.1706 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.45426764
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403374.40927108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46776739
PAW double counting = 60954.02082365 -59332.25289170
entropy T*S EENTRO = -0.00126664
eigenvalues EBANDS = -2346.65119291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25574660 eV
energy without entropy = -415.25447996 energy(sigma->0) = -415.25532439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.8394926E-01 (-0.6569456E-03)
number of electron 674.0000010 magnetization 0.6986769
augmentation part 200.1244332 magnetization 0.7909766
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.412644 electrons x Angstroem
Tr[quadrupol] -14411.963344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004981 eV
added-field ion interaction -24.412431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76653E-01 rms(broyden)= 0.76652E-01
rms(prec ) = 0.87736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
23.0506 3.1872 3.1872 1.9004 1.9004 2.0347 1.6621 1.4354 1.4354 1.0393
1.0393 0.7654 0.7654 0.8164 0.6356 0.6356 0.5601 0.5601 0.6694 0.5966
0.5966 0.4434 0.1177 0.3579 0.3256 0.3121 0.3052 0.2908 0.2660 0.2494
0.2385 0.2426 0.2034 0.1856 0.1890 0.1706 0.1693 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.23489119
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403349.75373099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27464791
PAW double counting = 60958.41586274 -59336.71039760
entropy T*S EENTRO = -0.00158467
eigenvalues EBANDS = -2375.91540147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33969586 eV
energy without entropy = -415.33811118 energy(sigma->0) = -415.33916763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.9047626E-01 (-0.6023933E-03)
number of electron 674.0000010 magnetization 0.8397518
augmentation part 200.1360644 magnetization 0.9005625
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.355442 electrons x Angstroem
Tr[quadrupol] -14411.059206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003696 eV
added-field ion interaction -17.846799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62550E-01 rms(broyden)= 0.62549E-01
rms(prec ) = 0.69443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
22.9904 3.3163 3.3163 2.2815 1.9032 1.9032 1.5339 1.4581 1.4581 1.0601
1.0601 0.7730 0.7730 0.8115 0.8115 0.6349 0.6349 0.5600 0.5600 0.6006
0.6006 0.4806 0.1177 0.3751 0.3698 0.3265 0.3095 0.3008 0.2894 0.2628
0.2493 0.2386 0.2423 0.2034 0.1856 0.1890 0.1706 0.1695 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.80180805
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403325.91528998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.09729862
PAW double counting = 60960.47588524 -59338.76489542
entropy T*S EENTRO = -0.00169364
eigenvalues EBANDS = -2406.23930203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.43017211 eV
energy without entropy = -415.42847847 energy(sigma->0) = -415.42960757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.5744599E-01 (-0.3823062E-03)
number of electron 674.0000010 magnetization 0.8873749
augmentation part 200.1435488 magnetization 0.8880749
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.307344 electrons x Angstroem
Tr[quadrupol] -14410.162823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002763 eV
added-field ion interaction -14.514759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53055E-01 rms(broyden)= 0.53054E-01
rms(prec ) = 0.54729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
22.8954 3.4149 3.4149 2.8573 1.9131 1.9131 1.5294 1.5294 1.2843 1.2843
0.9968 0.9968 0.9523 0.7703 0.7703 0.6601 0.6601 0.5600 0.5600 0.6213
0.6213 0.5526 0.4871 0.1177 0.3610 0.3431 0.3065 0.3065 0.2992 0.2801
0.2490 0.2490 0.2386 0.2429 0.2034 0.1856 0.1890 0.1706 0.1694 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.13478096
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403306.80296738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98545826
PAW double counting = 60962.25213632 -59340.52780839
entropy T*S EENTRO = -0.00201120
eigenvalues EBANDS = -2428.64322372
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48761811 eV
energy without entropy = -415.48560691 energy(sigma->0) = -415.48694771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11851
total energy-change (2. order) :-0.8932971E-01 (-0.5878174E-03)
number of electron 674.0000010 magnetization 0.3471852
augmentation part 200.1512540 magnetization 0.2773052
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.244671 electrons x Angstroem
Tr[quadrupol] -14409.104520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001751 eV
added-field ion interaction -7.174915 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43901E-01 rms(broyden)= 0.43900E-01
rms(prec ) = 0.45141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
23.1687 4.9252 3.0762 3.0762 1.9234 1.9234 1.6747 1.6747 1.4907 1.4907
0.9922 0.9922 0.7754 0.7754 0.7410 0.7410 0.7204 0.6526 0.6526 0.5600
0.5600 0.5638 0.5638 0.4257 0.1177 0.3676 0.3321 0.3087 0.3087 0.2962
0.2775 0.2505 0.2491 0.2386 0.2420 0.2034 0.1856 0.1890 0.1706 0.1694
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.47563736
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403281.88106513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.84621330
PAW double counting = 60961.55046252 -59339.76914576
entropy T*S EENTRO = -0.00193095
eigenvalues EBANDS = -2460.91313620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57694781 eV
energy without entropy = -415.57501687 energy(sigma->0) = -415.57630417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11928
total energy-change (2. order) :-0.9825808E-01 (-0.6132192E-03)
number of electron 674.0000010 magnetization 0.0205294
augmentation part 200.1574006 magnetization -0.0021167
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.218853 electrons x Angstroem
Tr[quadrupol] -14407.584406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001401 eV
added-field ion interaction -15.559432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31371E-01 rms(broyden)= 0.31370E-01
rms(prec ) = 0.34033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
23.4284 7.5875 2.7896 2.7896 1.9205 1.9205 1.6569 1.6569 1.5690 1.5690
0.9837 0.9837 1.0348 0.7745 0.7745 0.7250 0.7250 0.6518 0.6518 0.5600
0.5600 0.5882 0.5882 0.5129 0.1177 0.3788 0.3614 0.3259 0.3099 0.3099
0.2962 0.2759 0.2489 0.2489 0.2387 0.2417 0.2034 0.1856 0.1890 0.1706
0.1694 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.09146995
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403262.04817866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.72069967
PAW double counting = 60956.87068526 -59335.01430281
entropy T*S EENTRO = -0.00189916
eigenvalues EBANDS = -2472.40969718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67520589 eV
energy without entropy = -415.67330673 energy(sigma->0) = -415.67457284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11639
total energy-change (2. order) :-0.7611828E-01 (-0.4925167E-03)
number of electron 674.0000010 magnetization -0.0083006
augmentation part 200.1661372 magnetization 0.0155036
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.189912 electrons x Angstroem
Tr[quadrupol] -14406.676769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001055 eV
added-field ion interaction -16.334978 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39910E-01 rms(broyden)= 0.39909E-01
rms(prec ) = 0.45268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
23.3980 8.8223 2.8001 2.8001 1.9194 1.9194 2.0092 1.5604 1.5604 1.2596
1.2596 1.0154 1.0154 0.7783 0.7783 0.7775 0.7775 0.6566 0.6566 0.5600
0.5600 0.5949 0.5696 0.5696 0.4475 0.1177 0.3572 0.3553 0.3161 0.3074
0.3074 0.2949 0.2742 0.2489 0.2489 0.2387 0.2415 0.2034 0.1856 0.1890
0.1706 0.1694 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.31627084
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403245.34212864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.60620134
PAW double counting = 60964.89686868 -59343.11628490
entropy T*S EENTRO = -0.00199717
eigenvalues EBANDS = -2488.22627137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.75132417 eV
energy without entropy = -415.74932700 energy(sigma->0) = -415.75065845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.4452322E-01 (-0.1661831E-03)
number of electron 674.0000010 magnetization -0.0180417
augmentation part 200.1679584 magnetization 0.0091220
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.182862 electrons x Angstroem
Tr[quadrupol] -14406.362752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000978 eV
added-field ion interaction -16.819814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38071E-01 rms(broyden)= 0.38071E-01
rms(prec ) = 0.43667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
23.3567 9.9275 3.0061 3.0061 1.9206 1.9206 2.1922 1.6075 1.6075 1.1781
1.1781 1.0200 1.0200 0.9232 0.9232 0.7757 0.7757 0.6544 0.6544 0.5600
0.5600 0.6472 0.5908 0.5908 0.4992 0.1177 0.3775 0.3700 0.3304 0.3089
0.3089 0.2973 0.2806 0.2722 0.2486 0.2486 0.2387 0.2417 0.2034 0.1856
0.1890 0.1706 0.1694 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.83151156
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403240.48293044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.55814825
PAW double counting = 60970.99452602 -59349.26338640
entropy T*S EENTRO = -0.00204238
eigenvalues EBANDS = -2492.54769105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79584739 eV
energy without entropy = -415.79380501 energy(sigma->0) = -415.79516660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.4190693E-01 (-0.2029052E-03)
number of electron 674.0000010 magnetization -0.0772076
augmentation part 200.1638573 magnetization -0.0535003
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.192092 electrons x Angstroem
Tr[quadrupol] -14406.316427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001079 eV
added-field ion interaction -18.241933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25543E-01 rms(broyden)= 0.25542E-01
rms(prec ) = 0.27773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
23.7215 8.2692 2.7429 1.7826 1.7826 2.0162 2.0162 1.6531 1.6531 1.1019
1.1019 0.9218 0.9218 0.9084 0.6523 0.6523 0.6342 0.6342 0.5754 0.5754
0.4895 0.3932 0.3633 0.3633 0.1703 0.1703 0.1680 0.1694 0.1847 0.1895
0.2039 0.3037 0.3037 0.3051 0.2753 0.2383 0.2415 0.2574 0.2532 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.40929119
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403242.85681316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.54665665
PAW double counting = 60973.35650591 -59351.62719061
entropy T*S EENTRO = -0.00190860
eigenvalues EBANDS = -2488.78031275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83775432 eV
energy without entropy = -415.83584572 energy(sigma->0) = -415.83711812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12339
total energy-change (2. order) : 0.3369262E-01 (-0.3086904E-03)
number of electron 674.0000010 magnetization -0.0033828
augmentation part 200.1536506 magnetization 0.0286896
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.233158 electrons x Angstroem
Tr[quadrupol] -14406.738814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001590 eV
added-field ion interaction -23.533029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16547E-01 rms(broyden)= 0.16545E-01
rms(prec ) = 0.19472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
23.5060 9.2654 2.8682 2.2613 2.2613 1.7840 1.7840 1.6514 1.6514 1.1398
1.1398 0.9183 0.9183 0.9631 0.6736 0.6736 0.6616 0.6616 0.6024 0.6024
0.4853 0.3974 0.3749 0.3749 0.1718 0.1718 0.1684 0.1694 0.1847 0.1897
0.2038 0.3234 0.3234 0.3006 0.3006 0.2755 0.2384 0.2547 0.2489 0.2489
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.11768446
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403258.96513763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.65351820
PAW double counting = 60967.81020492 -59346.01277097
entropy T*S EENTRO = -0.00180143
eigenvalues EBANDS = -2467.52177627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80406169 eV
energy without entropy = -415.80226026 energy(sigma->0) = -415.80346122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10910
total energy-change (2. order) :-0.2375275E-01 (-0.7032908E-04)
number of electron 674.0000010 magnetization 0.0246618
augmentation part 200.1451331 magnetization 0.0383544
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.245058 electrons x Angstroem
Tr[quadrupol] -14406.684413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001757 eV
added-field ion interaction -25.465274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11851E-01 rms(broyden)= 0.11850E-01
rms(prec ) = 0.13926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
23.3666 9.8907 2.8522 1.8210 1.8210 2.1119 2.1119 1.6725 1.6725 1.4995
1.1173 1.1173 0.9222 0.9222 0.6633 0.6633 0.6387 0.6387 0.6097 0.5940
0.5940 0.4784 0.1409 0.3930 0.3743 0.3743 0.1678 0.1703 0.1694 0.1851
0.1892 0.2036 0.3219 0.3127 0.2989 0.2989 0.2731 0.2383 0.2412 0.2491
0.2491 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.18527302
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403261.31796032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.64400796
PAW double counting = 60967.03994330 -59345.21942035
entropy T*S EENTRO = -0.00194699
eigenvalues EBANDS = -2463.27372811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.82781445 eV
energy without entropy = -415.82586746 energy(sigma->0) = -415.82716545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.3214831E-01 (-0.6139459E-04)
number of electron 674.0000010 magnetization 0.0412473
augmentation part 200.1417527 magnetization 0.0509780
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.253467 electrons x Angstroem
Tr[quadrupol] -14406.652977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001880 eV
added-field ion interaction -27.095310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66903E-02 rms(broyden)= 0.66893E-02
rms(prec ) = 0.80224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
23.2846 10.7076 2.9088 1.8085 1.8085 2.2863 2.2863 1.6557 1.6557 1.6448
1.1233 1.1233 0.9186 0.9186 0.6679 0.6679 0.6493 0.6493 0.6502 0.6502
0.6181 0.5228 0.4652 0.1247 0.3907 0.3717 0.3717 0.1682 0.1704 0.1694
0.1851 0.1892 0.2036 0.3152 0.3152 0.2991 0.2991 0.2727 0.2383 0.2412
0.2446 0.2488 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.55511364
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403262.78789033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.61925059
PAW double counting = 60966.30546810 -59344.47862383
entropy T*S EENTRO = -0.00187345
eigenvalues EBANDS = -2460.18742452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.85996275 eV
energy without entropy = -415.85808931 energy(sigma->0) = -415.85933827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.3143836E-01 (-0.4430916E-04)
number of electron 674.0000010 magnetization 0.0112733
augmentation part 200.1402950 magnetization 0.0135344
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.257918 electrons x Angstroem
Tr[quadrupol] -14406.707455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001946 eV
added-field ion interaction -26.032112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62854E-02 rms(broyden)= 0.62848E-02
rms(prec ) = 0.83922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
23.3265 11.5133 3.0140 1.7969 1.7969 2.3592 2.3592 1.7039 1.7039 1.6888
1.1379 1.1379 0.9197 0.9197 0.8815 0.6691 0.6691 0.7334 0.6583 0.6583
0.5942 0.5942 0.4790 0.1277 0.3917 0.3747 0.3747 0.3424 0.1682 0.1704
0.1694 0.1851 0.1892 0.2036 0.3155 0.3142 0.2975 0.2833 0.2705 0.2384
0.2487 0.2487 0.2452 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.61824509
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403263.37983687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.59195767
PAW double counting = 60964.55056102 -59342.71083176
entropy T*S EENTRO = -0.00187956
eigenvalues EBANDS = -2460.67563374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89140111 eV
energy without entropy = -415.88952155 energy(sigma->0) = -415.89077459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9851
total energy-change (2. order) :-0.2470066E-01 (-0.1927081E-04)
number of electron 674.0000010 magnetization 0.0720780
augmentation part 200.1408460 magnetization 0.0749849
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.264079 electrons x Angstroem
Tr[quadrupol] -14406.753981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002040 eV
added-field ion interaction -25.866057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56857E-02 rms(broyden)= 0.56855E-02
rms(prec ) = 0.78991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
11.6296 11.6296 2.5997 2.3041 2.3041 1.5041 1.5041 1.5314 1.1276 1.1276
1.1397 0.9703 0.6709 0.6709 0.6810 0.6810 0.6462 0.5590 0.5590 0.5205
0.5205 0.3782 0.3730 0.1424 0.3404 0.1689 0.1694 0.1694 0.1889 0.2031
0.3103 0.3103 0.3019 0.2893 0.2758 0.2370 0.2502 0.2502 0.2444 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.78420637
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403264.13617704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.56926265
PAW double counting = 60963.04503014 -59341.20264305
entropy T*S EENTRO = -0.00186211
eigenvalues EBANDS = -2460.08993578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91610177 eV
energy without entropy = -415.91423966 energy(sigma->0) = -415.91548107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9510
total energy-change (2. order) :-0.2027344E-02 (-0.7709073E-05)
number of electron 674.0000010 magnetization 0.0394761
augmentation part 200.1412773 magnetization 0.0302813
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.267305 electrons x Angstroem
Tr[quadrupol] -14406.799107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002090 eV
added-field ion interaction -26.181975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48041E-02 rms(broyden)= 0.48038E-02
rms(prec ) = 0.51144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
11.7496 11.7496 3.0025 2.2608 2.2608 1.5034 1.5034 1.6812 1.1428 1.1428
1.1477 0.9956 0.6324 0.6324 0.7833 0.6947 0.6947 0.6285 0.5574 0.5574
0.5092 0.3859 0.3859 0.1321 0.3505 0.3445 0.1683 0.1693 0.1701 0.1890
0.2032 0.3152 0.3012 0.2930 0.2754 0.2683 0.2350 0.2497 0.2489 0.2449
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.46823864
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403265.40213599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57087153
PAW double counting = 60962.90287343 -59341.06348975
entropy T*S EENTRO = -0.00184909
eigenvalues EBANDS = -2458.50865492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.91812911 eV
energy without entropy = -415.91628002 energy(sigma->0) = -415.91751275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8140
total energy-change (2. order) :-0.5083227E-02 (-0.3874727E-05)
number of electron 674.0000010 magnetization 0.0007211
augmentation part 200.1406940 magnetization -0.0033786
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.274796 electrons x Angstroem
Tr[quadrupol] -14406.812195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002209 eV
added-field ion interaction -27.735651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37899E-02 rms(broyden)= 0.37896E-02
rms(prec ) = 0.50249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
11.7711 11.7711 3.5725 2.2251 2.2251 1.5185 1.5185 1.8586 1.1333 1.1333
1.1645 1.0365 1.0365 0.6346 0.6346 0.6897 0.6897 0.6665 0.5601 0.5601
0.4791 0.4635 0.3985 0.1347 0.3704 0.3438 0.3385 0.1684 0.1701 0.1694
0.1890 0.2033 0.3191 0.2987 0.2987 0.2755 0.2347 0.2582 0.2510 0.2473
0.2449 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.91444343
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403267.05241238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.56938030
PAW double counting = 60961.95659249 -59340.11602753
entropy T*S EENTRO = -0.00186310
eigenvalues EBANDS = -2455.30934259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92321234 eV
energy without entropy = -415.92134924 energy(sigma->0) = -415.92259130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7543
total energy-change (2. order) :-0.2258717E-02 (-0.2784560E-05)
number of electron 674.0000010 magnetization -0.0148480
augmentation part 200.1409904 magnetization -0.0112965
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.280916 electrons x Angstroem
Tr[quadrupol] -14406.830530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002309 eV
added-field ion interaction -29.191506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21998E-02 rms(broyden)= 0.21994E-02
rms(prec ) = 0.28822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2535
11.8386 11.8386 3.9315 2.2276 2.2276 1.9880 1.5382 1.5382 1.1359 1.1359
1.1979 1.1979 1.0491 0.6591 0.6591 0.7227 0.6803 0.6803 0.5605 0.5605
0.5240 0.5240 0.1242 0.3925 0.3925 0.3593 0.1683 0.1702 0.1694 0.1890
0.3401 0.2034 0.3169 0.3169 0.3007 0.2926 0.2761 0.2303 0.2574 0.2525
0.2465 0.2446 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.45848922
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403268.52728741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.56946734
PAW double counting = 60961.43032779 -59339.59269498
entropy T*S EENTRO = -0.00184920
eigenvalues EBANDS = -2452.37794086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92547106 eV
energy without entropy = -415.92362185 energy(sigma->0) = -415.92485465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7036
total energy-change (2. order) :-0.1308842E-02 (-0.1652238E-05)
number of electron 674.0000010 magnetization -0.0158769
augmentation part 200.1412270 magnetization -0.0098886
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.284710 electrons x Angstroem
Tr[quadrupol] -14406.867365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002371 eV
added-field ion interaction -29.585775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15723E-02 rms(broyden)= 0.15719E-02
rms(prec ) = 0.18649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
12.0046 12.0046 4.1159 2.2030 2.2030 2.0677 1.5694 1.5694 1.2797 1.2797
1.1686 1.1686 1.0459 0.8530 0.6729 0.6729 0.6446 0.6446 0.5922 0.5922
0.5668 0.5392 0.4830 0.1208 0.3870 0.3870 0.3577 0.1683 0.1702 0.1693
0.1890 0.3400 0.2033 0.3083 0.3083 0.2971 0.2971 0.2761 0.2302 0.2574
0.2518 0.2463 0.2446 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.06415683
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403269.44796696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.56979617
PAW double counting = 60961.24951232 -59339.41294242
entropy T*S EENTRO = -0.00185092
eigenvalues EBANDS = -2451.06350196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92677990 eV
energy without entropy = -415.92492898 energy(sigma->0) = -415.92616292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6776
total energy-change (2. order) :-0.8456677E-03 (-0.1135286E-05)
number of electron 674.0000010 magnetization -0.0111069
augmentation part 200.1412808 magnetization -0.0058173
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.287224 electrons x Angstroem
Tr[quadrupol] -14406.889163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002413 eV
added-field ion interaction -29.846957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13162E-02 rms(broyden)= 0.13157E-02
rms(prec ) = 0.15887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
10.6878 8.9862 3.2141 2.3226 1.7047 1.7047 1.9239 1.9239 1.4567 1.0713
1.0713 0.8550 0.8550 0.7307 0.7307 0.6882 0.5541 0.5541 0.4998 0.4998
0.3970 0.3889 0.3889 0.1447 0.1699 0.1699 0.1682 0.1889 0.3521 0.3164
0.3164 0.3168 0.2925 0.2823 0.2782 0.2574 0.2406 0.2406 0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.80293284
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403270.04757400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57032336
PAW double counting = 60961.25567605 -59339.41921226
entropy T*S EENTRO = -0.00186285
eigenvalues EBANDS = -2450.20392574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92762557 eV
energy without entropy = -415.92576272 energy(sigma->0) = -415.92700462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.5057788E-03 (-0.7626114E-06)
number of electron 674.0000010 magnetization -0.0104483
augmentation part 200.1414205 magnetization -0.0064567
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.288875 electrons x Angstroem
Tr[quadrupol] -14406.952512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002441 eV
added-field ion interaction -29.156687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82811E-03 rms(broyden)= 0.82742E-03
rms(prec ) = 0.92724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1854
11.1534 8.5756 3.2609 2.2356 2.1567 2.1567 1.6921 1.6921 1.4571 1.1547
1.1547 0.8247 0.8247 0.7181 0.7181 0.6904 0.6904 0.5524 0.5524 0.4816
0.4816 0.1248 0.4065 0.4065 0.1702 0.1700 0.1679 0.1889 0.3667 0.3488
0.3211 0.3155 0.3155 0.2930 0.2817 0.2732 0.2386 0.2410 0.2512 0.2474
0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.49317494
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403270.52664106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57097594
PAW double counting = 60961.39832536 -59339.56322871
entropy T*S EENTRO = -0.00185743
eigenvalues EBANDS = -2450.41489743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92813134 eV
energy without entropy = -415.92627391 energy(sigma->0) = -415.92751220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5171
total energy-change (2. order) :-0.2053141E-03 (-0.3481840E-06)
number of electron 674.0000010 magnetization -0.0030502
augmentation part 200.1414870 magnetization 0.0002765
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.290158 electrons x Angstroem
Tr[quadrupol] -14406.965068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002463 eV
added-field ion interaction -29.286188 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66440E-03 rms(broyden)= 0.66360E-03
rms(prec ) = 0.72311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
11.0038 8.9390 3.2915 2.3449 2.3449 2.2392 1.6688 1.6688 1.4962 1.2816
1.1488 0.8255 0.8255 0.7162 0.7162 0.7830 0.7830 0.5568 0.5568 0.4787
0.4787 0.4411 0.1394 0.4005 0.1699 0.1699 0.1682 0.1889 0.3734 0.3591
0.3387 0.3153 0.3153 0.3093 0.2861 0.2821 0.2730 0.2349 0.2410 0.2521
0.2476 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.36365255
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403270.81848106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57110289
PAW double counting = 60961.31889732 -59339.48333612
entropy T*S EENTRO = -0.00185734
eigenvalues EBANDS = -2449.99433193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92833666 eV
energy without entropy = -415.92647931 energy(sigma->0) = -415.92771754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5878
total energy-change (2. order) :-0.9649934E-04 (-0.3087126E-06)
number of electron 674.0000010 magnetization -0.0063504
augmentation part 200.1414601 magnetization -0.0048970
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.289504 electrons x Angstroem
Tr[quadrupol] -14407.723119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002452 eV
added-field ion interaction -14.536031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13462E-02 rms(broyden)= 0.13458E-02
rms(prec ) = 0.19348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
11.3517 8.7642 3.2265 2.4818 2.4818 1.6192 1.6192 2.0386 1.5046 1.5046
1.2398 0.9370 0.9370 0.7401 0.7401 0.7943 0.7943 0.6010 0.5748 0.5748
0.0374 0.4741 0.4741 0.4297 0.3947 0.3696 0.1677 0.1707 0.1696 0.1889
0.3385 0.3265 0.3128 0.3128 0.3034 0.2864 0.2789 0.2734 0.2349 0.2408
0.2463 0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.11382024
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403271.08516026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57152867
PAW double counting = 60961.37492073 -59339.53905196
entropy T*S EENTRO = -0.00185555
eigenvalues EBANDS = -2464.47865207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92843316 eV
energy without entropy = -415.92657761 energy(sigma->0) = -415.92781464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3582
total energy-change (2. order) :-0.5681125E-04 (-0.9146300E-07)
number of electron 674.0000010 magnetization -0.0048464
augmentation part 200.1415048 magnetization -0.0029282
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.289447 electrons x Angstroem
Tr[quadrupol] -14408.073801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002451 eV
added-field ion interaction -7.624348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64706E-03 rms(broyden)= 0.64624E-03
rms(prec ) = 0.86134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1894
11.4727 8.7675 3.3083 2.5460 2.5460 1.6233 1.6233 1.9509 1.9509 1.5356
1.2464 0.9327 0.9327 0.7397 0.7397 0.8054 0.8054 0.6647 0.5731 0.5731
0.0510 0.5041 0.5041 0.4403 0.3893 0.3893 0.3792 0.1677 0.1707 0.1696
0.1889 0.3328 0.3260 0.3120 0.3120 0.3006 0.2865 0.2792 0.2736 0.2344
0.2408 0.2490 0.2461 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.02550496
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403271.05476012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57110459
PAW double counting = 60961.35263198 -59339.51639095
entropy T*S EENTRO = -0.00185670
eigenvalues EBANDS = -2471.42074076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92848997 eV
energy without entropy = -415.92663326 energy(sigma->0) = -415.92787107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4240
total energy-change (2. order) :-0.2257170E-04 (-0.1113201E-06)
number of electron 674.0000010 magnetization 0.0000206
augmentation part 200.1414969 magnetization 0.0015283
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.289734 electrons x Angstroem
Tr[quadrupol] -14408.247065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002456 eV
added-field ion interaction -4.174096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65461E-03 rms(broyden)= 0.65376E-03
rms(prec ) = 0.86537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
10.8986 2.9557 2.9557 2.6638 2.1986 2.1986 1.4929 1.4929 1.4659 1.4659
1.1484 0.9422 0.9422 0.9613 0.6622 0.6622 0.7719 0.6799 0.0251 0.5989
0.5620 0.4136 0.3981 0.3746 0.1674 0.1695 0.1888 0.3579 0.3290 0.3290
0.3044 0.3044 0.2799 0.2741 0.2280 0.2280 0.2500 0.2500 0.2423 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.47575154
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403270.98690163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57077965
PAW double counting = 60961.38747037 -59339.55108535
entropy T*S EENTRO = -0.00185796
eigenvalues EBANDS = -2474.93868621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92851254 eV
energy without entropy = -415.92665459 energy(sigma->0) = -415.92789322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.4749248E-04 (-0.1202558E-06)
number of electron 674.0000010 magnetization 0.0029204
augmentation part 200.1414480 magnetization 0.0032783
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.290749 electrons x Angstroem
Tr[quadrupol] -14408.301191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002473 eV
added-field ion interaction -3.321225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94869E-03 rms(broyden)= 0.94813E-03
rms(prec ) = 0.13639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
10.9541 3.3247 3.3247 2.7337 2.3519 1.5619 1.5619 1.8952 1.4789 1.4789
1.2520 0.9149 0.9149 0.9712 0.6648 0.6648 0.8565 0.7104 0.0208 0.6347
0.5728 0.4788 0.3964 0.3964 0.3778 0.1674 0.1695 0.1888 0.3448 0.3270
0.3218 0.2182 0.2255 0.3055 0.3035 0.2805 0.2742 0.2501 0.2501 0.2414
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32860506
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403271.15151760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57107604
PAW double counting = 60961.41698616 -59339.58063480
entropy T*S EENTRO = -0.00186021
eigenvalues EBANDS = -2475.62723173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92856003 eV
energy without entropy = -415.92669982 energy(sigma->0) = -415.92793996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) :-0.2231320E-04 (-0.6738278E-07)
number of electron 674.0000010 magnetization 0.0002904
augmentation part 200.1414317 magnetization -0.0000377
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.291321 electrons x Angstroem
Tr[quadrupol] -14408.307384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002483 eV
added-field ion interaction -3.327761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89432E-03 rms(broyden)= 0.89374E-03
rms(prec ) = 0.12949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0994
10.9548 3.6852 3.6852 2.7928 2.4032 1.5386 1.5386 1.8449 1.5502 1.5502
1.3020 0.9166 0.9166 0.9521 0.9521 0.6580 0.6580 0.7426 0.6638 0.0217
0.6037 0.5676 0.4043 0.4043 0.3998 0.3775 0.1695 0.1674 0.1888 0.2117
0.3403 0.3278 0.3087 0.3087 0.2267 0.3036 0.2806 0.2744 0.2401 0.2417
0.2502 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.32205981
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403271.23904058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57122394
PAW double counting = 60961.43203627 -59339.59568701
entropy T*S EENTRO = -0.00185958
eigenvalues EBANDS = -2475.53333223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92858235 eV
energy without entropy = -415.92672276 energy(sigma->0) = -415.92796249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.3775895E-04 (-0.2125357E-07)
number of electron 674.0000010 magnetization 0.0006688
augmentation part 200.1414673 magnetization 0.0008760
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.291819 electrons x Angstroem
Tr[quadrupol] -14408.314323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002491 eV
added-field ion interaction -3.333448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58154E-03 rms(broyden)= 0.58064E-03
rms(prec ) = 0.84107E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
10.9962 3.7293 3.7293 2.6685 2.4109 1.5478 1.5478 1.8863 1.6402 1.6402
1.3925 0.9337 0.9337 0.9545 0.9545 0.6660 0.6660 0.7542 0.0263 0.6763
0.6450 0.5775 0.4553 0.4287 0.3994 0.1695 0.1670 0.3829 0.3650 0.1888
0.2087 0.3338 0.3240 0.2286 0.3104 0.3046 0.2965 0.2812 0.2742 0.2400
0.2417 0.2496 0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.31636441
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403271.32302205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57125864
PAW double counting = 60961.40816946 -59339.57196164
entropy T*S EENTRO = -0.00185798
eigenvalues EBANDS = -2475.44358799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92862011 eV
energy without entropy = -415.92676212 energy(sigma->0) = -415.92800078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2924
total energy-change (2. order) :-0.2062033E-04 (-0.2600167E-07)
number of electron 674.0000010 magnetization -0.0008045
augmentation part 200.1414625 magnetization -0.0007534
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.292234 electrons x Angstroem
Tr[quadrupol] -14408.274791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002498 eV
added-field ion interaction -4.210112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38504E-03 rms(broyden)= 0.38369E-03
rms(prec ) = 0.55388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1017
11.1406 3.7823 3.7823 2.9118 2.5304 1.5546 1.5546 1.8111 1.8111 1.5572
1.5572 0.9718 0.9718 0.9712 0.9055 0.6482 0.6482 0.8219 0.7500 0.0256
0.6823 0.5721 0.5721 0.4110 0.4110 0.3901 0.3901 0.1693 0.1671 0.1887
0.2087 0.2183 0.3431 0.3231 0.3231 0.3129 0.3045 0.2306 0.2796 0.2742
0.2418 0.2495 0.2495 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.43969295
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403271.38559476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57130968
PAW double counting = 60961.40122584 -59339.56503356
entropy T*S EENTRO = -0.00185724
eigenvalues EBANDS = -2474.50440067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92864073 eV
energy without entropy = -415.92678348 energy(sigma->0) = -415.92802165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2873
total energy-change (2. order) :-0.2021807E-04 (-0.2379949E-07)
number of electron 674.0000010 magnetization -0.0003765
augmentation part 200.1414735 magnetization -0.0000905
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.292694 electrons x Angstroem
Tr[quadrupol] -14408.235207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002506 eV
added-field ion interaction -5.090031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27289E-03 rms(broyden)= 0.27099E-03
rms(prec ) = 0.38653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
11.0754 5.9825 4.3292 3.0361 2.4293 1.8759 1.8759 1.6067 1.6067 0.9719
0.9719 0.7060 0.7060 0.8992 0.0235 0.5940 0.5940 0.7097 0.6847 0.6269
0.5513 0.4938 0.4492 0.1669 0.1696 0.1875 0.2088 0.3683 0.3683 0.3492
0.3313 0.3313 0.3358 0.3015 0.2774 0.2723 0.2390 0.2519 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55976613
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403271.43957529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57128605
PAW double counting = 60961.38552415 -59339.54934468
entropy T*S EENTRO = -0.00185805
eigenvalues EBANDS = -2473.57047629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92866094 eV
energy without entropy = -415.92680289 energy(sigma->0) = -415.92804159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2884
total energy-change (2. order) :-0.1014772E-04 (-0.2246481E-07)
number of electron 674.0000010 magnetization -0.0004032
augmentation part 200.1414680 magnetization -0.0002630
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.293056 electrons x Angstroem
Tr[quadrupol] -14408.194583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002512 eV
added-field ion interaction -5.970681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14004E-03 rms(broyden)= 0.13628E-03
rms(prec ) = 0.19401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
11.0770 6.4175 4.3132 3.2209 2.3836 1.8699 1.8699 1.6211 1.6211 1.0144
1.0144 0.9085 0.7304 0.7304 0.7984 0.0220 0.7083 0.5953 0.5953 0.6444
0.5927 0.4676 0.4676 0.3988 0.1764 0.1669 0.1697 0.3723 0.2082 0.3551
0.3410 0.3318 0.3318 0.3179 0.3015 0.2764 0.2725 0.2390 0.2520 0.2474
0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.67910966
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403271.48599356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57131043
PAW double counting = 60961.38039497 -59339.54418613
entropy T*S EENTRO = -0.00185809
eigenvalues EBANDS = -2472.64346542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92867109 eV
energy without entropy = -415.92681300 energy(sigma->0) = -415.92805173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2438
total energy-change (2. order) :-0.5610535E-05 (-0.6697361E-08)
number of electron 674.0000010 magnetization -0.0004032
augmentation part 200.1414680 magnetization -0.0002630
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.293198 electrons x Angstroem
Tr[quadrupol] -14408.151047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002515 eV
added-field ion interaction -6.848378 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80141111
Ewald energy TEWEN = 353303.16538373
-Hartree energ DENC = -403271.49061324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.57128750
PAW double counting = 60961.38765918 -59339.55149773
entropy T*S EENTRO = -0.00185766
eigenvalues EBANDS = -2471.76108289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.92867670 eV
energy without entropy = -415.92681904 energy(sigma->0) = -415.92805748
--------------------------------------------------------------------------------------------------------
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 -73.7754 2 -73.7650 3 -73.7693 4 -73.7761 5 -73.7755
6 -73.7770 7 -73.7738 8 -73.7790 9 -73.7824 10 -73.7645
11 -73.7747 12 -73.7628 13 -73.7785 14 -73.7720 15 -73.7798
16 -73.7702 17 -74.2879 18 -74.3000 19 -74.2854 20 -74.2886
21 -74.2850 22 -74.2979 23 -74.2861 24 -74.3065 25 -74.2924
26 -74.2871 27 -74.2921 28 -74.2869 29 -74.2983 30 -74.2939
31 -74.2936 32 -74.3006 33 -74.3132 34 -74.2875 35 -74.3145
36 -74.2940 37 -74.2835 38 -74.2778 39 -74.2880 40 -74.2896
41 -74.2910 42 -74.2884 43 -74.2936 44 -74.2894 45 -74.2778
46 -74.2888 47 -74.3131 48 -74.2796 49 -73.7975 50 -73.7533
51 -73.8043 52 -73.7687 53 -73.8260 54 -73.7483 55 -73.7880
56 -73.7767 57 -73.7716 58 -73.7715 59 -73.7708 60 -73.7692
61 -73.7853 62 -73.8136 63 -73.7602 64 -73.7764 65 -38.5259
66 -39.3227 67 -39.3501 68 -39.9012 69 -76.0854 70 -76.1932
71 -76.5403 72 -76.9001 73 -95.1205
E-fermi : -0.1237 XC(G=0): -5.1448 alpha+bet : -5.3940
Fermi energy: -0.1237318154
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7653 1.00000
2 -20.7540 1.00000
3 -20.6137 1.00000
4 -19.7382 1.00000
5 -11.3624 1.00000
6 -9.7240 1.00000
7 -8.9920 1.00000
8 -8.4284 1.00000
9 -8.3545 1.00000
10 -7.8863 1.00000
11 -7.8835 1.00000
12 -7.8816 1.00000
13 -7.8802 1.00000
14 -7.8777 1.00000
15 -7.8745 1.00000
16 -7.2648 1.00000
17 -7.2019 1.00000
18 -7.1058 1.00000
19 -6.9530 1.00000
20 -6.9517 1.00000
21 -6.9491 1.00000
22 -6.8118 1.00000
23 -6.8096 1.00000
24 -6.8090 1.00000
25 -6.8032 1.00000
26 -6.7950 1.00000
27 -6.7908 1.00000
28 -6.7881 1.00000
29 -6.7860 1.00000
30 -6.7855 1.00000
31 -6.5534 1.00000
32 -6.3502 1.00000
33 -6.3484 1.00000
34 -6.3465 1.00000
35 -6.1834 1.00000
36 -6.0637 1.00000
37 -6.0506 1.00000
38 -6.0493 1.00000
39 -6.0461 1.00000
40 -6.0418 1.00000
41 -6.0395 1.00000
42 -6.0374 1.00000
43 -6.0374 1.00000
44 -6.0351 1.00000
45 -6.0333 1.00000
46 -6.0305 1.00000
47 -6.0292 1.00000
48 -6.0260 1.00000
49 -6.0244 1.00000
50 -6.0227 1.00000
51 -5.9451 1.00000
52 -5.9414 1.00000
53 -5.9363 1.00000
54 -5.8837 1.00000
55 -5.8793 1.00000
56 -5.8779 1.00000
57 -5.8755 1.00000
58 -5.8745 1.00000
59 -5.8706 1.00000
60 -5.7132 1.00000
61 -5.6941 1.00000
62 -5.6835 1.00000
63 -5.6822 1.00000
64 -5.6803 1.00000
65 -5.6740 1.00000
66 -5.5631 1.00000
67 -5.5608 1.00000
68 -5.5557 1.00000
69 -5.5541 1.00000
70 -5.5524 1.00000
71 -5.5502 1.00000
72 -5.2926 1.00000
73 -5.2200 1.00000
74 -5.2110 1.00000
75 -5.2088 1.00000
76 -5.2065 1.00000
77 -5.2050 1.00000
78 -5.1912 1.00000
79 -5.1259 1.00000
80 -5.1120 1.00000
81 -5.0788 1.00000
82 -5.0644 1.00000
83 -5.0565 1.00000
84 -5.0467 1.00000
85 -5.0420 1.00000
86 -5.0405 1.00000
87 -5.0234 1.00000
88 -5.0083 1.00000
89 -5.0050 1.00000
90 -5.0018 1.00000
91 -5.0009 1.00000
92 -4.9994 1.00000
93 -4.9909 1.00000
94 -4.8780 1.00000
95 -4.6124 1.00000
96 -4.6052 1.00000
97 -4.5940 1.00000
98 -4.5916 1.00000
99 -4.5867 1.00000
100 -4.5770 1.00000
101 -4.5481 1.00000
102 -4.5430 1.00000
103 -4.5407 1.00000
104 -4.5360 1.00000
105 -4.5346 1.00000
106 -4.5327 1.00000
107 -4.5302 1.00000
108 -4.5299 1.00000
109 -4.5278 1.00000
110 -4.5258 1.00000
111 -4.5207 1.00000
112 -4.4883 1.00000
113 -4.4110 1.00000
114 -4.4017 1.00000
115 -4.4003 1.00000
116 -4.3996 1.00000
117 -4.3956 1.00000
118 -4.3952 1.00000
119 -4.1422 1.00000
120 -4.1390 1.00000
121 -4.1156 1.00000
122 -4.1151 1.00000
123 -4.1085 1.00000
124 -4.1015 1.00000
125 -4.0972 1.00000
126 -4.0940 1.00000
127 -4.0902 1.00000
128 -4.0272 1.00000
129 -4.0261 1.00000
130 -4.0198 1.00000
131 -3.9839 1.00000
132 -3.9645 1.00000
133 -3.9609 1.00000
134 -3.9533 1.00000
135 -3.9529 1.00000
136 -3.9430 1.00000
137 -3.9413 1.00000
138 -3.8752 1.00000
139 -3.8138 1.00000
140 -3.8080 1.00000
141 -3.8069 1.00000
142 -3.8030 1.00000
143 -3.7984 1.00000
144 -3.7920 1.00000
145 -3.7880 1.00000
146 -3.7875 1.00000
147 -3.7515 1.00000
148 -3.6763 1.00000
149 -3.6747 1.00000
150 -3.5916 1.00000
151 -3.5798 1.00000
152 -3.5763 1.00000
153 -3.5707 1.00000
154 -3.5666 1.00000
155 -3.5652 1.00000
156 -3.5200 1.00000
157 -3.4833 1.00000
158 -3.4761 1.00000
159 -3.4722 1.00000
160 -3.4453 1.00000
161 -3.3253 1.00000
162 -3.3210 1.00000
163 -3.3188 1.00000
164 -3.3140 1.00000
165 -3.3120 1.00000
166 -3.3095 1.00000
167 -3.2267 1.00000
168 -3.2150 1.00000
169 -3.2145 1.00000
170 -3.2075 1.00000
171 -3.2013 1.00000
172 -3.1983 1.00000
173 -3.1899 1.00000
174 -3.1666 1.00000
175 -3.1557 1.00000
176 -3.1472 1.00000
177 -3.1421 1.00000
178 -3.1327 1.00000
179 -3.1287 1.00000
180 -3.1236 1.00000
181 -3.1218 1.00000
182 -3.1205 1.00000
183 -3.1157 1.00000
184 -3.1132 1.00000
185 -3.1109 1.00000
186 -3.1101 1.00000
187 -3.1082 1.00000
188 -3.1054 1.00000
189 -3.1006 1.00000
190 -3.0987 1.00000
191 -3.0926 1.00000
192 -3.0911 1.00000
193 -3.0857 1.00000
194 -3.0700 1.00000
195 -3.0005 1.00000
196 -2.9873 1.00000
197 -2.9813 1.00000
198 -2.9765 1.00000
199 -2.9735 1.00000
200 -2.9623 1.00000
201 -2.9313 1.00000
202 -2.9217 1.00000
203 -2.9124 1.00000
204 -2.9082 1.00000
205 -2.9066 1.00000
206 -2.8870 1.00000
207 -2.8636 1.00000
208 -2.8407 1.00000
209 -2.8322 1.00000
210 -2.8186 1.00000
211 -2.8029 1.00000
212 -2.8005 1.00000
213 -2.7918 1.00000
214 -2.7871 1.00000
215 -2.7713 1.00000
216 -2.7451 1.00000
217 -2.4925 1.00000
218 -2.4422 1.00000
219 -2.4218 1.00000
220 -2.4184 1.00000
221 -2.4109 1.00000
222 -2.4075 1.00000
223 -2.4042 1.00000
224 -2.4021 1.00000
225 -2.3559 1.00000
226 -2.3511 1.00000
227 -2.3481 1.00000
228 -2.3461 1.00000
229 -2.3417 1.00000
230 -2.3268 1.00000
231 -2.2928 1.00000
232 -2.2873 1.00000
233 -2.2802 1.00000
234 -2.2312 1.00000
235 -2.2198 1.00000
236 -2.1814 1.00000
237 -2.1474 1.00000
238 -2.1419 1.00000
239 -2.1414 1.00000
240 -2.1363 1.00000
241 -2.1345 1.00000
242 -2.1294 1.00000
243 -2.0592 1.00000
244 -2.0533 1.00000
245 -2.0514 1.00000
246 -2.0446 1.00000
247 -1.9984 1.00000
248 -1.9316 1.00000
249 -1.7733 1.00000
250 -1.7632 1.00000
251 -1.7533 1.00000
252 -1.7508 1.00000
253 -1.7502 1.00000
254 -1.7436 1.00000
255 -1.7103 1.00000
256 -1.6942 1.00000
257 -1.6766 1.00000
258 -1.6738 1.00000
259 -1.6687 1.00000
260 -1.6655 1.00000
261 -1.6643 1.00000
262 -1.6589 1.00000
263 -1.6386 1.00000
264 -1.6367 1.00000
265 -1.6339 1.00000
266 -1.6307 1.00000
267 -1.6265 1.00000
268 -1.6208 1.00000
269 -1.4678 1.00000
270 -1.4613 1.00000
271 -1.4567 1.00000
272 -1.4507 1.00000
273 -1.4487 1.00000
274 -1.4473 1.00000
275 -1.4070 1.00000
276 -1.3931 1.00000
277 -1.3889 1.00000
278 -1.3872 1.00000
279 -1.3737 1.00000
280 -1.3494 1.00000
281 -1.3440 1.00000
282 -1.3366 1.00000
283 -1.3345 1.00000
284 -1.3307 1.00000
285 -1.3125 1.00000
286 -1.3015 1.00000
287 -1.2751 1.00000
288 -1.2031 1.00000
289 -1.1881 1.00000
290 -1.1822 1.00000
291 -1.1797 1.00000
292 -1.1718 1.00000
293 -1.1672 1.00000
294 -1.1606 1.00000
295 -1.0678 1.00000
296 -1.0657 1.00000
297 -1.0622 1.00000
298 -0.8906 1.00000
299 -0.8813 1.00000
300 -0.8522 1.00000
301 -0.6637 1.00000
302 -0.6607 1.00000
303 -0.6574 1.00000
304 -0.6554 1.00000
305 -0.6523 1.00000
306 -0.6513 1.00000
307 -0.5920 1.00000
308 -0.5878 1.00000
309 -0.5041 1.00000
310 -0.4689 1.00000
311 -0.4583 1.00000
312 -0.4557 1.00000
313 -0.4532 1.00000
314 -0.4341 1.00000
315 -0.4081 1.00000
316 -0.3434 1.00000
317 -0.3267 1.00000
318 -0.3111 1.00000
319 -0.2556 1.00061
320 -0.2545 1.00068
321 -0.2525 1.00082
322 -0.1488 0.87039
323 -0.1377 0.72641
324 -0.0930 0.07379
325 -0.0920 0.06545
326 -0.0880 0.03518
327 -0.0867 0.02685
328 -0.0836 0.00940
329 -0.0801 -0.00626
330 -0.0782 -0.01325
331 -0.0765 -0.01837
332 -0.0759 -0.02015
333 -0.0676 -0.03366
334 -0.0669 -0.03412
335 -0.0605 -0.03522
336 -0.0224 -0.00733
337 -0.0220 -0.00714
338 -0.0190 -0.00583
339 0.1252 -0.00000
340 0.1378 -0.00000
341 0.1411 -0.00000
342 0.1483 -0.00000
343 0.1547 -0.00000
344 0.1568 -0.00000
345 0.1592 -0.00000
346 0.1598 -0.00000
347 0.1745 -0.00000
348 0.1780 -0.00000
349 0.1793 -0.00000
350 0.1815 -0.00000
351 0.1844 -0.00000
352 0.1867 -0.00000
353 0.2576 -0.00000
354 0.3205 -0.00000
355 0.4632 -0.00000
356 0.4651 -0.00000
357 0.4663 -0.00000
358 0.4902 -0.00000
359 0.4908 -0.00000
360 0.4922 -0.00000
361 0.5590 -0.00000
362 0.8221 -0.00000
363 0.8366 -0.00000
364 0.8618 -0.00000
365 1.9442 0.00000
366 1.9457 0.00000
367 1.9462 0.00000
368 1.9476 0.00000
369 1.9485 0.00000
370 1.9491 0.00000
371 2.2091 0.00000
372 2.2367 0.00000
373 2.2529 0.00000
374 2.2575 0.00000
375 2.2666 0.00000
376 2.2747 0.00000
377 2.2985 0.00000
378 2.3003 0.00000
379 2.3881 0.00000
380 2.4724 0.00000
381 2.4828 0.00000
382 2.4842 0.00000
383 2.4858 0.00000
384 2.4977 0.00000
385 2.5352 0.00000
386 2.6105 0.00000
387 2.6188 0.00000
388 2.6241 0.00000
389 2.9551 0.00000
390 2.9582 0.00000
391 2.9688 0.00000
392 3.5515 0.00000
393 3.5855 0.00000
394 3.5925 0.00000
395 3.6074 0.00000
396 3.6214 0.00000
397 3.6591 0.00000
398 3.8644 0.00000
399 4.4412 0.00000
400 4.5243 0.00000
401 4.5583 0.00000
402 4.5654 0.00000
403 4.6032 0.00000
404 4.6704 0.00000
405 4.7258 0.00000
406 5.1942 0.00000
407 5.3198 0.00000
408 5.3523 0.00000
409 5.4305 0.00000
410 5.4557 0.00000
411 5.4666 0.00000
412 5.4792 0.00000
413 5.4992 0.00000
414 5.5298 0.00000
415 5.7848 0.00000
416 5.8590 0.00000
417 5.9062 0.00000
418 5.9147 0.00000
419 5.9843 0.00000
420 6.0204 0.00000
421 6.0326 0.00000
422 6.0772 0.00000
423 6.1349 0.00000
424 6.2776 0.00000
425 6.3702 0.00000
426 6.4207 0.00000
427 6.4405 0.00000
428 6.4848 0.00000
429 6.4959 0.00000
430 6.5699 0.00000
431 6.6140 0.00000
432 6.6692 0.00000
433 6.7369 0.00000
434 6.7518 0.00000
435 6.7673 0.00000
436 6.8529 0.00000
437 6.9544 0.00000
438 7.0966 0.00000
439 7.1149 0.00000
440 7.2059 0.00000
441 7.2178 0.00000
442 7.2558 0.00000
443 7.2677 0.00000
444 7.3063 0.00000
445 7.3461 0.00000
446 7.3640 0.00000
447 7.4141 0.00000
448 7.4910 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.7652 1.00000
2 -20.7540 1.00000
3 -20.6136 1.00000
4 -19.7380 1.00000
5 -11.3624 1.00000
6 -9.4812 1.00000
7 -8.9946 1.00000
8 -8.7927 1.00000
9 -8.4281 1.00000
10 -8.1874 1.00000
11 -8.1845 1.00000
12 -8.1167 1.00000
13 -7.4822 1.00000
14 -7.2988 1.00000
15 -7.2961 1.00000
16 -7.1690 1.00000
17 -7.1391 1.00000
18 -6.9921 1.00000
19 -6.9687 1.00000
20 -6.9615 1.00000
21 -6.9518 1.00000
22 -6.9455 1.00000
23 -6.7820 1.00000
24 -6.7799 1.00000
25 -6.7258 1.00000
26 -6.6244 1.00000
27 -6.6234 1.00000
28 -6.5867 1.00000
29 -6.5613 1.00000
30 -6.5562 1.00000
31 -6.5525 1.00000
32 -6.4561 1.00000
33 -6.4528 1.00000
34 -6.4210 1.00000
35 -6.3426 1.00000
36 -6.3403 1.00000
37 -6.3327 1.00000
38 -6.2367 1.00000
39 -6.2259 1.00000
40 -6.2225 1.00000
41 -6.1979 1.00000
42 -6.1960 1.00000
43 -6.1693 1.00000
44 -6.0881 1.00000
45 -6.0804 1.00000
46 -6.0705 1.00000
47 -6.0314 1.00000
48 -5.9802 1.00000
49 -5.9783 1.00000
50 -5.9119 1.00000
51 -5.9097 1.00000
52 -5.8842 1.00000
53 -5.8824 1.00000
54 -5.8634 1.00000
55 -5.8567 1.00000
56 -5.8457 1.00000
57 -5.8339 1.00000
58 -5.8237 1.00000
59 -5.8213 1.00000
60 -5.8136 1.00000
61 -5.8091 1.00000
62 -5.8051 1.00000
63 -5.7998 1.00000
64 -5.7285 1.00000
65 -5.7217 1.00000
66 -5.6523 1.00000
67 -5.6499 1.00000
68 -5.5932 1.00000
69 -5.5626 1.00000
70 -5.5573 1.00000
71 -5.4820 1.00000
72 -5.4760 1.00000
73 -5.4644 1.00000
74 -5.4593 1.00000
75 -5.3949 1.00000
76 -5.3931 1.00000
77 -5.2835 1.00000
78 -5.2726 1.00000
79 -5.2354 1.00000
80 -5.1658 1.00000
81 -5.1535 1.00000
82 -5.0964 1.00000
83 -5.0917 1.00000
84 -5.0645 1.00000
85 -5.0359 1.00000
86 -5.0118 1.00000
87 -4.9630 1.00000
88 -4.9392 1.00000
89 -4.9278 1.00000
90 -4.9141 1.00000
91 -4.9006 1.00000
92 -4.8757 1.00000
93 -4.8679 1.00000
94 -4.8425 1.00000
95 -4.8295 1.00000
96 -4.7885 1.00000
97 -4.7500 1.00000
98 -4.7379 1.00000
99 -4.6900 1.00000
100 -4.6764 1.00000
101 -4.6459 1.00000
102 -4.6425 1.00000
103 -4.6194 1.00000
104 -4.6140 1.00000
105 -4.6026 1.00000
106 -4.5708 1.00000
107 -4.5663 1.00000
108 -4.4936 1.00000
109 -4.4923 1.00000
110 -4.4662 1.00000
111 -4.4448 1.00000
112 -4.4244 1.00000
113 -4.4160 1.00000
114 -4.3745 1.00000
115 -4.3720 1.00000
116 -4.3363 1.00000
117 -4.2431 1.00000
118 -4.2363 1.00000
119 -4.2252 1.00000
120 -4.1941 1.00000
121 -4.1891 1.00000
122 -4.1295 1.00000
123 -4.1201 1.00000
124 -4.0505 1.00000
125 -4.0367 1.00000
126 -4.0329 1.00000
127 -4.0268 1.00000
128 -4.0013 1.00000
129 -3.9982 1.00000
130 -3.9540 1.00000
131 -3.9347 1.00000
132 -3.9240 1.00000
133 -3.9216 1.00000
134 -3.9121 1.00000
135 -3.8877 1.00000
136 -3.8598 1.00000
137 -3.8533 1.00000
138 -3.8409 1.00000
139 -3.8255 1.00000
140 -3.8084 1.00000
141 -3.8033 1.00000
142 -3.7899 1.00000
143 -3.7657 1.00000
144 -3.7410 1.00000
145 -3.7078 1.00000
146 -3.6442 1.00000
147 -3.6357 1.00000
148 -3.6259 1.00000
149 -3.6200 1.00000
150 -3.6119 1.00000
151 -3.6057 1.00000
152 -3.5834 1.00000
153 -3.5667 1.00000
154 -3.5355 1.00000
155 -3.5336 1.00000
156 -3.5200 1.00000
157 -3.4987 1.00000
158 -3.4897 1.00000
159 -3.4705 1.00000
160 -3.4627 1.00000
161 -3.4371 1.00000
162 -3.4202 1.00000
163 -3.4126 1.00000
164 -3.4099 1.00000
165 -3.4000 1.00000
166 -3.3857 1.00000
167 -3.3716 1.00000
168 -3.3569 1.00000
169 -3.3501 1.00000
170 -3.3367 1.00000
171 -3.2985 1.00000
172 -3.2837 1.00000
173 -3.2793 1.00000
174 -3.2662 1.00000
175 -3.2551 1.00000
176 -3.2476 1.00000
177 -3.2386 1.00000
178 -3.2231 1.00000
179 -3.2148 1.00000
180 -3.2070 1.00000
181 -3.1894 1.00000
182 -3.1598 1.00000
183 -3.1306 1.00000
184 -3.1269 1.00000
185 -3.1113 1.00000
186 -3.0959 1.00000
187 -3.0921 1.00000
188 -3.0848 1.00000
189 -3.0711 1.00000
190 -3.0586 1.00000
191 -3.0522 1.00000
192 -3.0480 1.00000
193 -3.0425 1.00000
194 -3.0285 1.00000
195 -3.0179 1.00000
196 -3.0125 1.00000
197 -3.0060 1.00000
198 -2.9469 1.00000
199 -2.9369 1.00000
200 -2.8662 1.00000
201 -2.8549 1.00000
202 -2.8333 1.00000
203 -2.7790 1.00000
204 -2.7694 1.00000
205 -2.7535 1.00000
206 -2.7417 1.00000
207 -2.7272 1.00000
208 -2.7205 1.00000
209 -2.6899 1.00000
210 -2.6362 1.00000
211 -2.6305 1.00000
212 -2.6270 1.00000
213 -2.6218 1.00000
214 -2.5954 1.00000
215 -2.5192 1.00000
216 -2.4728 1.00000
217 -2.4606 1.00000
218 -2.4558 1.00000
219 -2.4397 1.00000
220 -2.4215 1.00000
221 -2.3800 1.00000
222 -2.2990 1.00000
223 -2.2953 1.00000
224 -2.2919 1.00000
225 -2.2904 1.00000
226 -2.2829 1.00000
227 -2.2824 1.00000
228 -2.2761 1.00000
229 -2.2562 1.00000
230 -2.2518 1.00000
231 -2.2460 1.00000
232 -2.2277 1.00000
233 -2.2134 1.00000
234 -2.1946 1.00000
235 -2.1803 1.00000
236 -2.1711 1.00000
237 -2.1553 1.00000
238 -2.0894 1.00000
239 -2.0849 1.00000
240 -2.0697 1.00000
241 -2.0633 1.00000
242 -2.0294 1.00000
243 -2.0183 1.00000
244 -1.9826 1.00000
245 -1.9445 1.00000
246 -1.9060 1.00000
247 -1.8795 1.00000
248 -1.8563 1.00000
249 -1.8419 1.00000
250 -1.8304 1.00000
251 -1.8136 1.00000
252 -1.7997 1.00000
253 -1.7248 1.00000
254 -1.7102 1.00000
255 -1.6983 1.00000
256 -1.6683 1.00000
257 -1.6252 1.00000
258 -1.6236 1.00000
259 -1.5328 1.00000
260 -1.5196 1.00000
261 -1.5122 1.00000
262 -1.4928 1.00000
263 -1.4873 1.00000
264 -1.4746 1.00000
265 -1.4693 1.00000
266 -1.4278 1.00000
267 -1.4157 1.00000
268 -1.3481 1.00000
269 -1.3284 1.00000
270 -1.3110 1.00000
271 -1.3075 1.00000
272 -1.3001 1.00000
273 -1.2911 1.00000
274 -1.2581 1.00000
275 -1.2409 1.00000
276 -1.2300 1.00000
277 -1.2268 1.00000
278 -1.2217 1.00000
279 -1.2174 1.00000
280 -1.2044 1.00000
281 -1.1859 1.00000
282 -1.1788 1.00000
283 -1.1584 1.00000
284 -1.1356 1.00000
285 -1.1250 1.00000
286 -1.0964 1.00000
287 -1.0918 1.00000
288 -1.0684 1.00000
289 -1.0553 1.00000
290 -1.0206 1.00000
291 -1.0143 1.00000
292 -0.9707 1.00000
293 -0.9561 1.00000
294 -0.9550 1.00000
295 -0.9504 1.00000
296 -0.9438 1.00000
297 -0.9108 1.00000
298 -0.7933 1.00000
299 -0.7905 1.00000
300 -0.7473 1.00000
301 -0.7395 1.00000
302 -0.7310 1.00000
303 -0.7261 1.00000
304 -0.6953 1.00000
305 -0.6804 1.00000
306 -0.6667 1.00000
307 -0.6246 1.00000
308 -0.6139 1.00000
309 -0.5970 1.00000
310 -0.5668 1.00000
311 -0.5515 1.00000
312 -0.5477 1.00000
313 -0.5378 1.00000
314 -0.4988 1.00000
315 -0.4879 1.00000
316 -0.4836 1.00000
317 -0.4432 1.00000
318 -0.4337 1.00000
319 -0.4276 1.00000
320 -0.4157 1.00000
321 -0.3720 1.00000
322 -0.3648 1.00000
323 -0.3336 1.00000
324 -0.3311 1.00000
325 -0.3121 1.00000
326 -0.3071 1.00000
327 -0.3030 1.00000
328 -0.2894 1.00001
329 -0.2870 1.00002
330 -0.2574 1.00051
331 -0.2508 1.00096
332 -0.2414 1.00218
333 -0.2395 1.00254
334 -0.2367 1.00317
335 -0.2237 1.00804
336 -0.2155 1.01312
337 -0.1333 0.65917
338 -0.1155 0.36315
339 -0.1118 0.30415
340 -0.1075 0.23996
341 -0.0583 -0.03448
342 -0.0539 -0.03187
343 -0.0468 -0.02590
344 -0.0393 -0.01907
345 -0.0378 -0.01770
346 -0.0346 -0.01508
347 -0.0076 -0.00246
348 -0.0052 -0.00203
349 0.1159 -0.00000
350 0.1496 -0.00000
351 0.1554 -0.00000
352 0.1810 -0.00000
353 0.1825 -0.00000
354 0.2095 -0.00000
355 0.2137 -0.00000
356 0.2267 -0.00000
357 0.2760 -0.00000
358 0.4292 -0.00000
359 0.5344 -0.00000
360 0.5539 -0.00000
361 0.5566 -0.00000
362 0.6563 -0.00000
363 0.6906 -0.00000
364 0.7364 -0.00000
365 0.7473 -0.00000
366 0.8105 -0.00000
367 1.3758 0.00000
368 1.4923 0.00000
369 1.4992 0.00000
370 1.5932 0.00000
371 1.6644 0.00000
372 1.7627 0.00000
373 1.8077 0.00000
374 1.8628 0.00000
375 1.8656 0.00000
376 1.9744 0.00000
377 2.0225 0.00000
378 2.1890 0.00000
379 2.2014 0.00000
380 2.3716 0.00000
381 2.3861 0.00000
382 2.8322 0.00000
383 2.8565 0.00000
384 2.8784 0.00000
385 2.9113 0.00000
386 3.0826 0.00000
387 3.1561 0.00000
388 3.4084 0.00000
389 3.4111 0.00000
390 3.4378 0.00000
391 3.4589 0.00000
392 3.8202 0.00000
393 3.8739 0.00000
394 3.9032 0.00000
395 4.0646 0.00000
396 4.0883 0.00000
397 4.1485 0.00000
398 4.1857 0.00000
399 4.2183 0.00000
400 4.3342 0.00000
401 4.3542 0.00000
402 4.7602 0.00000
403 5.1030 0.00000
404 5.1383 0.00000
405 5.1427 0.00000
406 5.2882 0.00000
407 5.3428 0.00000
408 5.3539 0.00000
409 5.4811 0.00000
410 5.5033 0.00000
411 5.5334 0.00000
412 5.5879 0.00000
413 5.6181 0.00000
414 5.7223 0.00000
415 5.8134 0.00000
416 5.8414 0.00000
417 5.8787 0.00000
418 5.9106 0.00000
419 5.9846 0.00000
420 6.0081 0.00000
421 6.0269 0.00000
422 6.0579 0.00000
423 6.0748 0.00000
424 6.0785 0.00000
425 6.0920 0.00000
426 6.1489 0.00000
427 6.1665 0.00000
428 6.1860 0.00000
429 6.3321 0.00000
430 6.3821 0.00000
431 6.4072 0.00000
432 6.6050 0.00000
433 6.6708 0.00000
434 6.6904 0.00000
435 6.7714 0.00000
436 6.8090 0.00000
437 6.8348 0.00000
438 6.8578 0.00000
439 6.8785 0.00000
440 6.8950 0.00000
441 6.9295 0.00000
442 6.9582 0.00000
443 7.0138 0.00000
444 7.0352 0.00000
445 7.0609 0.00000
446 7.0986 0.00000
447 7.1630 0.00000
448 7.2087 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.7652 1.00000
2 -20.7541 1.00000
3 -20.6137 1.00000
4 -19.7380 1.00000
5 -11.3624 1.00000
6 -9.4812 1.00000
7 -8.9945 1.00000
8 -8.7926 1.00000
9 -8.4286 1.00000
10 -8.1869 1.00000
11 -8.1844 1.00000
12 -8.1168 1.00000
13 -7.4821 1.00000
14 -7.2987 1.00000
15 -7.2963 1.00000
16 -7.1688 1.00000
17 -7.1408 1.00000
18 -6.9918 1.00000
19 -6.9685 1.00000
20 -6.9610 1.00000
21 -6.9549 1.00000
22 -6.9405 1.00000
23 -6.7820 1.00000
24 -6.7801 1.00000
25 -6.7257 1.00000
26 -6.6244 1.00000
27 -6.6234 1.00000
28 -6.5872 1.00000
29 -6.5628 1.00000
30 -6.5569 1.00000
31 -6.5513 1.00000
32 -6.4567 1.00000
33 -6.4513 1.00000
34 -6.4197 1.00000
35 -6.3424 1.00000
36 -6.3404 1.00000
37 -6.3313 1.00000
38 -6.2369 1.00000
39 -6.2264 1.00000
40 -6.2221 1.00000
41 -6.1995 1.00000
42 -6.1954 1.00000
43 -6.1675 1.00000
44 -6.0868 1.00000
45 -6.0812 1.00000
46 -6.0698 1.00000
47 -6.0316 1.00000
48 -5.9844 1.00000
49 -5.9770 1.00000
50 -5.9147 1.00000
51 -5.9113 1.00000
52 -5.8869 1.00000
53 -5.8823 1.00000
54 -5.8643 1.00000
55 -5.8554 1.00000
56 -5.8444 1.00000
57 -5.8360 1.00000
58 -5.8244 1.00000
59 -5.8207 1.00000
60 -5.8161 1.00000
61 -5.8079 1.00000
62 -5.8042 1.00000
63 -5.7997 1.00000
64 -5.7296 1.00000
65 -5.7209 1.00000
66 -5.6524 1.00000
67 -5.6503 1.00000
68 -5.5892 1.00000
69 -5.5636 1.00000
70 -5.5544 1.00000
71 -5.4818 1.00000
72 -5.4747 1.00000
73 -5.4646 1.00000
74 -5.4598 1.00000
75 -5.3955 1.00000
76 -5.3924 1.00000
77 -5.2973 1.00000
78 -5.2737 1.00000
79 -5.2293 1.00000
80 -5.1611 1.00000
81 -5.1503 1.00000
82 -5.0983 1.00000
83 -5.0920 1.00000
84 -5.0641 1.00000
85 -5.0418 1.00000
86 -5.0141 1.00000
87 -4.9626 1.00000
88 -4.9438 1.00000
89 -4.9297 1.00000
90 -4.9157 1.00000
91 -4.8955 1.00000
92 -4.8732 1.00000
93 -4.8674 1.00000
94 -4.8451 1.00000
95 -4.8240 1.00000
96 -4.7848 1.00000
97 -4.7504 1.00000
98 -4.7340 1.00000
99 -4.6906 1.00000
100 -4.6762 1.00000
101 -4.6447 1.00000
102 -4.6427 1.00000
103 -4.6206 1.00000
104 -4.6094 1.00000
105 -4.6047 1.00000
106 -4.5696 1.00000
107 -4.5667 1.00000
108 -4.4939 1.00000
109 -4.4899 1.00000
110 -4.4575 1.00000
111 -4.4516 1.00000
112 -4.4263 1.00000
113 -4.4166 1.00000
114 -4.3746 1.00000
115 -4.3713 1.00000
116 -4.3375 1.00000
117 -4.2387 1.00000
118 -4.2326 1.00000
119 -4.2300 1.00000
120 -4.1974 1.00000
121 -4.1910 1.00000
122 -4.1341 1.00000
123 -4.1193 1.00000
124 -4.0524 1.00000
125 -4.0407 1.00000
126 -4.0337 1.00000
127 -4.0319 1.00000
128 -3.9987 1.00000
129 -3.9918 1.00000
130 -3.9495 1.00000
131 -3.9386 1.00000
132 -3.9231 1.00000
133 -3.9209 1.00000
134 -3.9137 1.00000
135 -3.8898 1.00000
136 -3.8682 1.00000
137 -3.8537 1.00000
138 -3.8439 1.00000
139 -3.8268 1.00000
140 -3.8059 1.00000
141 -3.8020 1.00000
142 -3.7831 1.00000
143 -3.7572 1.00000
144 -3.7370 1.00000
145 -3.7051 1.00000
146 -3.6442 1.00000
147 -3.6360 1.00000
148 -3.6274 1.00000
149 -3.6233 1.00000
150 -3.6146 1.00000
151 -3.6065 1.00000
152 -3.5872 1.00000
153 -3.5712 1.00000
154 -3.5356 1.00000
155 -3.5264 1.00000
156 -3.5102 1.00000
157 -3.4947 1.00000
158 -3.4877 1.00000
159 -3.4708 1.00000
160 -3.4610 1.00000
161 -3.4423 1.00000
162 -3.4190 1.00000
163 -3.4126 1.00000
164 -3.4036 1.00000
165 -3.4018 1.00000
166 -3.3766 1.00000
167 -3.3701 1.00000
168 -3.3615 1.00000
169 -3.3497 1.00000
170 -3.3351 1.00000
171 -3.2921 1.00000
172 -3.2873 1.00000
173 -3.2769 1.00000
174 -3.2612 1.00000
175 -3.2524 1.00000
176 -3.2465 1.00000
177 -3.2378 1.00000
178 -3.2256 1.00000
179 -3.2096 1.00000
180 -3.2059 1.00000
181 -3.1934 1.00000
182 -3.1539 1.00000
183 -3.1317 1.00000
184 -3.1247 1.00000
185 -3.1130 1.00000
186 -3.1036 1.00000
187 -3.0925 1.00000
188 -3.0746 1.00000
189 -3.0724 1.00000
190 -3.0617 1.00000
191 -3.0537 1.00000
192 -3.0489 1.00000
193 -3.0472 1.00000
194 -3.0319 1.00000
195 -3.0211 1.00000
196 -3.0127 1.00000
197 -2.9935 1.00000
198 -2.9601 1.00000
199 -2.9472 1.00000
200 -2.8618 1.00000
201 -2.8490 1.00000
202 -2.8358 1.00000
203 -2.7905 1.00000
204 -2.7707 1.00000
205 -2.7545 1.00000
206 -2.7453 1.00000
207 -2.7326 1.00000
208 -2.7234 1.00000
209 -2.6886 1.00000
210 -2.6565 1.00000
211 -2.6337 1.00000
212 -2.6295 1.00000
213 -2.6196 1.00000
214 -2.5802 1.00000
215 -2.4929 1.00000
216 -2.4710 1.00000
217 -2.4596 1.00000
218 -2.4531 1.00000
219 -2.4509 1.00000
220 -2.4404 1.00000
221 -2.3951 1.00000
222 -2.2998 1.00000
223 -2.2949 1.00000
224 -2.2929 1.00000
225 -2.2897 1.00000
226 -2.2841 1.00000
227 -2.2797 1.00000
228 -2.2765 1.00000
229 -2.2681 1.00000
230 -2.2518 1.00000
231 -2.2436 1.00000
232 -2.2262 1.00000
233 -2.2096 1.00000
234 -2.1879 1.00000
235 -2.1835 1.00000
236 -2.1647 1.00000
237 -2.1553 1.00000
238 -2.0848 1.00000
239 -2.0815 1.00000
240 -2.0764 1.00000
241 -2.0693 1.00000
242 -2.0286 1.00000
243 -2.0145 1.00000
244 -1.9695 1.00000
245 -1.9234 1.00000
246 -1.9048 1.00000
247 -1.8780 1.00000
248 -1.8650 1.00000
249 -1.8461 1.00000
250 -1.8248 1.00000
251 -1.8123 1.00000
252 -1.8042 1.00000
253 -1.7268 1.00000
254 -1.7167 1.00000
255 -1.6964 1.00000
256 -1.6868 1.00000
257 -1.6254 1.00000
258 -1.6211 1.00000
259 -1.5335 1.00000
260 -1.5209 1.00000
261 -1.5159 1.00000
262 -1.4936 1.00000
263 -1.4821 1.00000
264 -1.4751 1.00000
265 -1.4659 1.00000
266 -1.4280 1.00000
267 -1.4112 1.00000
268 -1.3430 1.00000
269 -1.3310 1.00000
270 -1.3093 1.00000
271 -1.3053 1.00000
272 -1.2957 1.00000
273 -1.2883 1.00000
274 -1.2574 1.00000
275 -1.2517 1.00000
276 -1.2300 1.00000
277 -1.2243 1.00000
278 -1.2230 1.00000
279 -1.2165 1.00000
280 -1.2075 1.00000
281 -1.1857 1.00000
282 -1.1790 1.00000
283 -1.1549 1.00000
284 -1.1499 1.00000
285 -1.1210 1.00000
286 -1.0996 1.00000
287 -1.0925 1.00000
288 -1.0668 1.00000
289 -1.0618 1.00000
290 -1.0206 1.00000
291 -1.0141 1.00000
292 -0.9723 1.00000
293 -0.9569 1.00000
294 -0.9555 1.00000
295 -0.9454 1.00000
296 -0.9405 1.00000
297 -0.9197 1.00000
298 -0.7951 1.00000
299 -0.7888 1.00000
300 -0.7505 1.00000
301 -0.7404 1.00000
302 -0.7316 1.00000
303 -0.7210 1.00000
304 -0.6829 1.00000
305 -0.6798 1.00000
306 -0.6676 1.00000
307 -0.6249 1.00000
308 -0.6139 1.00000
309 -0.5991 1.00000
310 -0.5594 1.00000
311 -0.5533 1.00000
312 -0.5459 1.00000
313 -0.5325 1.00000
314 -0.4995 1.00000
315 -0.4869 1.00000
316 -0.4826 1.00000
317 -0.4456 1.00000
318 -0.4312 1.00000
319 -0.4291 1.00000
320 -0.4152 1.00000
321 -0.3717 1.00000
322 -0.3635 1.00000
323 -0.3372 1.00000
324 -0.3318 1.00000
325 -0.3097 1.00000
326 -0.3080 1.00000
327 -0.3018 1.00000
328 -0.2896 1.00001
329 -0.2852 1.00002
330 -0.2585 1.00046
331 -0.2494 1.00109
332 -0.2450 1.00161
333 -0.2404 1.00237
334 -0.2332 1.00412
335 -0.2260 1.00688
336 -0.2131 1.01489
337 -0.1351 0.68751
338 -0.1169 0.38552
339 -0.1118 0.30431
340 -0.1068 0.23035
341 -0.0593 -0.03488
342 -0.0543 -0.03221
343 -0.0477 -0.02676
344 -0.0423 -0.02175
345 -0.0398 -0.01946
346 -0.0320 -0.01315
347 -0.0072 -0.00239
348 -0.0050 -0.00199
349 0.1183 -0.00000
350 0.1430 -0.00000
351 0.1561 -0.00000
352 0.1803 -0.00000
353 0.1862 -0.00000
354 0.2076 -0.00000
355 0.2135 -0.00000
356 0.2272 -0.00000
357 0.2931 -0.00000
358 0.4257 -0.00000
359 0.5340 -0.00000
360 0.5544 -0.00000
361 0.5568 -0.00000
362 0.6683 -0.00000
363 0.6853 -0.00000
364 0.7389 -0.00000
365 0.7508 -0.00000
366 0.8051 -0.00000
367 1.3748 0.00000
368 1.4922 0.00000
369 1.4961 0.00000
370 1.5926 0.00000
371 1.6620 0.00000
372 1.7716 0.00000
373 1.7995 0.00000
374 1.8625 0.00000
375 1.8636 0.00000
376 1.9843 0.00000
377 2.0234 0.00000
378 2.1876 0.00000
379 2.1972 0.00000
380 2.3688 0.00000
381 2.3814 0.00000
382 2.8382 0.00000
383 2.8537 0.00000
384 2.8766 0.00000
385 2.9080 0.00000
386 3.0804 0.00000
387 3.1533 0.00000
388 3.4092 0.00000
389 3.4104 0.00000
390 3.4249 0.00000
391 3.4678 0.00000
392 3.8284 0.00000
393 3.8792 0.00000
394 3.9078 0.00000
395 4.0615 0.00000
396 4.0770 0.00000
397 4.1378 0.00000
398 4.1872 0.00000
399 4.2063 0.00000
400 4.3423 0.00000
401 4.3534 0.00000
402 4.8078 0.00000
403 5.1330 0.00000
404 5.1440 0.00000
405 5.1555 0.00000
406 5.2631 0.00000
407 5.3454 0.00000
408 5.3547 0.00000
409 5.4854 0.00000
410 5.5106 0.00000
411 5.5310 0.00000
412 5.5589 0.00000
413 5.5848 0.00000
414 5.6515 0.00000
415 5.8059 0.00000
416 5.8168 0.00000
417 5.8426 0.00000
418 5.9102 0.00000
419 5.9699 0.00000
420 6.0239 0.00000
421 6.0499 0.00000
422 6.0707 0.00000
423 6.0773 0.00000
424 6.0836 0.00000
425 6.1224 0.00000
426 6.1450 0.00000
427 6.1897 0.00000
428 6.2504 0.00000
429 6.3494 0.00000
430 6.3666 0.00000
431 6.4120 0.00000
432 6.6026 0.00000
433 6.6499 0.00000
434 6.7180 0.00000
435 6.7695 0.00000
436 6.8146 0.00000
437 6.8423 0.00000
438 6.8554 0.00000
439 6.8888 0.00000
440 6.8947 0.00000
441 6.9370 0.00000
442 6.9558 0.00000
443 7.0169 0.00000
444 7.0286 0.00000
445 7.0505 0.00000
446 7.1210 0.00000
447 7.1825 0.00000
448 7.2630 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -22.7653 1.00000
2 -20.7540 1.00000
3 -20.6136 1.00000
4 -19.7381 1.00000
5 -11.3624 1.00000
6 -9.4814 1.00000
7 -8.9947 1.00000
8 -8.7932 1.00000
9 -8.4273 1.00000
10 -8.1866 1.00000
11 -8.1851 1.00000
12 -8.1165 1.00000
13 -7.4828 1.00000
14 -7.2969 1.00000
15 -7.2954 1.00000
16 -7.1752 1.00000
17 -7.1340 1.00000
18 -6.9897 1.00000
19 -6.9680 1.00000
20 -6.9637 1.00000
21 -6.9560 1.00000
22 -6.9471 1.00000
23 -6.7814 1.00000
24 -6.7789 1.00000
25 -6.7258 1.00000
26 -6.6250 1.00000
27 -6.6232 1.00000
28 -6.5871 1.00000
29 -6.5585 1.00000
30 -6.5556 1.00000
31 -6.5524 1.00000
32 -6.4570 1.00000
33 -6.4527 1.00000
34 -6.4209 1.00000
35 -6.3430 1.00000
36 -6.3412 1.00000
37 -6.3342 1.00000
38 -6.2365 1.00000
39 -6.2270 1.00000
40 -6.2226 1.00000
41 -6.1980 1.00000
42 -6.1951 1.00000
43 -6.1717 1.00000
44 -6.0868 1.00000
45 -6.0848 1.00000
46 -6.0638 1.00000
47 -6.0218 1.00000
48 -5.9881 1.00000
49 -5.9754 1.00000
50 -5.9085 1.00000
51 -5.9081 1.00000
52 -5.8879 1.00000
53 -5.8806 1.00000
54 -5.8656 1.00000
55 -5.8601 1.00000
56 -5.8383 1.00000
57 -5.8317 1.00000
58 -5.8232 1.00000
59 -5.8183 1.00000
60 -5.8170 1.00000
61 -5.8077 1.00000
62 -5.8047 1.00000
63 -5.8019 1.00000
64 -5.7280 1.00000
65 -5.7268 1.00000
66 -5.6533 1.00000
67 -5.6505 1.00000
68 -5.5900 1.00000
69 -5.5659 1.00000
70 -5.5537 1.00000
71 -5.4842 1.00000
72 -5.4725 1.00000
73 -5.4661 1.00000
74 -5.4609 1.00000
75 -5.3972 1.00000
76 -5.3940 1.00000
77 -5.2932 1.00000
78 -5.2717 1.00000
79 -5.2436 1.00000
80 -5.1669 1.00000
81 -5.1363 1.00000
82 -5.0978 1.00000
83 -5.0888 1.00000
84 -5.0606 1.00000
85 -5.0397 1.00000
86 -5.0058 1.00000
87 -4.9708 1.00000
88 -4.9425 1.00000
89 -4.9265 1.00000
90 -4.9199 1.00000
91 -4.8965 1.00000
92 -4.8787 1.00000
93 -4.8624 1.00000
94 -4.8451 1.00000
95 -4.8195 1.00000
96 -4.7971 1.00000
97 -4.7510 1.00000
98 -4.7407 1.00000
99 -4.6925 1.00000
100 -4.6755 1.00000
101 -4.6427 1.00000
102 -4.6402 1.00000
103 -4.6206 1.00000
104 -4.6115 1.00000
105 -4.5957 1.00000
106 -4.5725 1.00000
107 -4.5627 1.00000
108 -4.4949 1.00000
109 -4.4874 1.00000
110 -4.4594 1.00000
111 -4.4578 1.00000
112 -4.4262 1.00000
113 -4.4091 1.00000
114 -4.3752 1.00000
115 -4.3717 1.00000
116 -4.3389 1.00000
117 -4.2411 1.00000
118 -4.2369 1.00000
119 -4.2351 1.00000
120 -4.1947 1.00000
121 -4.1863 1.00000
122 -4.1290 1.00000
123 -4.1181 1.00000
124 -4.0583 1.00000
125 -4.0399 1.00000
126 -4.0305 1.00000
127 -4.0206 1.00000
128 -4.0038 1.00000
129 -3.9924 1.00000
130 -3.9523 1.00000
131 -3.9287 1.00000
132 -3.9231 1.00000
133 -3.9131 1.00000
134 -3.9082 1.00000
135 -3.8895 1.00000
136 -3.8613 1.00000
137 -3.8526 1.00000
138 -3.8438 1.00000
139 -3.8346 1.00000
140 -3.8110 1.00000
141 -3.8068 1.00000
142 -3.7886 1.00000
143 -3.7608 1.00000
144 -3.7485 1.00000
145 -3.7086 1.00000
146 -3.6432 1.00000
147 -3.6289 1.00000
148 -3.6233 1.00000
149 -3.6187 1.00000
150 -3.6137 1.00000
151 -3.6055 1.00000
152 -3.5841 1.00000
153 -3.5532 1.00000
154 -3.5354 1.00000
155 -3.5262 1.00000
156 -3.5054 1.00000
157 -3.5022 1.00000
158 -3.4970 1.00000
159 -3.4734 1.00000
160 -3.4606 1.00000
161 -3.4469 1.00000
162 -3.4270 1.00000
163 -3.4193 1.00000
164 -3.4118 1.00000
165 -3.4051 1.00000
166 -3.3893 1.00000
167 -3.3741 1.00000
168 -3.3691 1.00000
169 -3.3531 1.00000
170 -3.3493 1.00000
171 -3.2983 1.00000
172 -3.2879 1.00000
173 -3.2766 1.00000
174 -3.2699 1.00000
175 -3.2648 1.00000
176 -3.2448 1.00000
177 -3.2373 1.00000
178 -3.2284 1.00000
179 -3.2154 1.00000
180 -3.2046 1.00000
181 -3.1961 1.00000
182 -3.1454 1.00000
183 -3.1347 1.00000
184 -3.1292 1.00000
185 -3.1123 1.00000
186 -3.0972 1.00000
187 -3.0916 1.00000
188 -3.0773 1.00000
189 -3.0591 1.00000
190 -3.0551 1.00000
191 -3.0517 1.00000
192 -3.0358 1.00000
193 -3.0318 1.00000
194 -3.0280 1.00000
195 -3.0224 1.00000
196 -3.0128 1.00000
197 -2.9845 1.00000
198 -2.9529 1.00000
199 -2.9436 1.00000
200 -2.8581 1.00000
201 -2.8506 1.00000
202 -2.8313 1.00000
203 -2.7728 1.00000
204 -2.7607 1.00000
205 -2.7529 1.00000
206 -2.7501 1.00000
207 -2.7371 1.00000
208 -2.7265 1.00000
209 -2.6854 1.00000
210 -2.6464 1.00000
211 -2.6408 1.00000
212 -2.6300 1.00000
213 -2.6237 1.00000
214 -2.5822 1.00000
215 -2.5343 1.00000
216 -2.4704 1.00000
217 -2.4631 1.00000
218 -2.4565 1.00000
219 -2.4500 1.00000
220 -2.4167 1.00000
221 -2.3987 1.00000
222 -2.2994 1.00000
223 -2.2970 1.00000
224 -2.2933 1.00000
225 -2.2910 1.00000
226 -2.2838 1.00000
227 -2.2784 1.00000
228 -2.2708 1.00000
229 -2.2685 1.00000
230 -2.2591 1.00000
231 -2.2336 1.00000
232 -2.2253 1.00000
233 -2.2156 1.00000
234 -2.1841 1.00000
235 -2.1781 1.00000
236 -2.1634 1.00000
237 -2.1579 1.00000
238 -2.0928 1.00000
239 -2.0831 1.00000
240 -2.0676 1.00000
241 -2.0546 1.00000
242 -2.0282 1.00000
243 -2.0096 1.00000
244 -1.9915 1.00000
245 -1.9224 1.00000
246 -1.9072 1.00000
247 -1.8721 1.00000
248 -1.8693 1.00000
249 -1.8353 1.00000
250 -1.8245 1.00000
251 -1.8189 1.00000
252 -1.8050 1.00000
253 -1.7249 1.00000
254 -1.7175 1.00000
255 -1.6925 1.00000
256 -1.6862 1.00000
257 -1.6231 1.00000
258 -1.6204 1.00000
259 -1.5343 1.00000
260 -1.5241 1.00000
261 -1.5201 1.00000
262 -1.4913 1.00000
263 -1.4895 1.00000
264 -1.4736 1.00000
265 -1.4641 1.00000
266 -1.4287 1.00000
267 -1.4059 1.00000
268 -1.3415 1.00000
269 -1.3237 1.00000
270 -1.3140 1.00000
271 -1.3074 1.00000
272 -1.3016 1.00000
273 -1.2935 1.00000
274 -1.2533 1.00000
275 -1.2505 1.00000
276 -1.2341 1.00000
277 -1.2246 1.00000
278 -1.2208 1.00000
279 -1.2088 1.00000
280 -1.2072 1.00000
281 -1.1819 1.00000
282 -1.1784 1.00000
283 -1.1616 1.00000
284 -1.1457 1.00000
285 -1.1203 1.00000
286 -1.1059 1.00000
287 -1.0903 1.00000
288 -1.0715 1.00000
289 -1.0532 1.00000
290 -1.0179 1.00000
291 -1.0154 1.00000
292 -0.9683 1.00000
293 -0.9574 1.00000
294 -0.9541 1.00000
295 -0.9481 1.00000
296 -0.9398 1.00000
297 -0.9217 1.00000
298 -0.7906 1.00000
299 -0.7854 1.00000
300 -0.7689 1.00000
301 -0.7413 1.00000
302 -0.7334 1.00000
303 -0.7258 1.00000
304 -0.6843 1.00000
305 -0.6813 1.00000
306 -0.6662 1.00000
307 -0.6269 1.00000
308 -0.6147 1.00000
309 -0.5938 1.00000
310 -0.5633 1.00000
311 -0.5515 1.00000
312 -0.5493 1.00000
313 -0.5299 1.00000
314 -0.4996 1.00000
315 -0.4871 1.00000
316 -0.4852 1.00000
317 -0.4423 1.00000
318 -0.4330 1.00000
319 -0.4283 1.00000
320 -0.4175 1.00000
321 -0.3750 1.00000
322 -0.3630 1.00000
323 -0.3333 1.00000
324 -0.3308 1.00000
325 -0.3143 1.00000
326 -0.3082 1.00000
327 -0.3019 1.00000
328 -0.2957 1.00001
329 -0.2868 1.00002
330 -0.2557 1.00061
331 -0.2491 1.00112
332 -0.2421 1.00205
333 -0.2395 1.00254
334 -0.2301 1.00518
335 -0.2182 1.01127
336 -0.2125 1.01543
337 -0.1278 0.56862
338 -0.1122 0.31041
339 -0.1096 0.27097
340 -0.1021 0.16873
341 -0.0539 -0.03193
342 -0.0497 -0.02853
343 -0.0417 -0.02120
344 -0.0389 -0.01866
345 -0.0370 -0.01710
346 -0.0354 -0.01575
347 -0.0067 -0.00228
348 -0.0051 -0.00201
349 0.1252 -0.00000
350 0.1450 -0.00000
351 0.1560 -0.00000
352 0.1748 -0.00000
353 0.1751 -0.00000
354 0.2053 -0.00000
355 0.2099 -0.00000
356 0.2272 -0.00000
357 0.2941 -0.00000
358 0.4213 -0.00000
359 0.5393 -0.00000
360 0.5546 -0.00000
361 0.5554 -0.00000
362 0.6666 -0.00000
363 0.6809 -0.00000
364 0.7413 -0.00000
365 0.7437 -0.00000
366 0.8020 -0.00000
367 1.3717 0.00000
368 1.4937 0.00000
369 1.5014 0.00000
370 1.5839 0.00000
371 1.6636 0.00000
372 1.7700 0.00000
373 1.7975 0.00000
374 1.8619 0.00000
375 1.8639 0.00000
376 1.9831 0.00000
377 2.0375 0.00000
378 2.1870 0.00000
379 2.1910 0.00000
380 2.3716 0.00000
381 2.3767 0.00000
382 2.8412 0.00000
383 2.8627 0.00000
384 2.8821 0.00000
385 2.8957 0.00000
386 3.0726 0.00000
387 3.1526 0.00000
388 3.4086 0.00000
389 3.4127 0.00000
390 3.4335 0.00000
391 3.4629 0.00000
392 3.8240 0.00000
393 3.8835 0.00000
394 3.9020 0.00000
395 4.0471 0.00000
396 4.0931 0.00000
397 4.1338 0.00000
398 4.1809 0.00000
399 4.1933 0.00000
400 4.3416 0.00000
401 4.3589 0.00000
402 4.7928 0.00000
403 5.1293 0.00000
404 5.1435 0.00000
405 5.1782 0.00000
406 5.2620 0.00000
407 5.3230 0.00000
408 5.3645 0.00000
409 5.4770 0.00000
410 5.5067 0.00000
411 5.5321 0.00000
412 5.5609 0.00000
413 5.5843 0.00000
414 5.7006 0.00000
415 5.8194 0.00000
416 5.8400 0.00000
417 5.8456 0.00000
418 5.9317 0.00000
419 5.9465 0.00000
420 6.0115 0.00000
421 6.0426 0.00000
422 6.0568 0.00000
423 6.0745 0.00000
424 6.0797 0.00000
425 6.0913 0.00000
426 6.1420 0.00000
427 6.1741 0.00000
428 6.2419 0.00000
429 6.3009 0.00000
430 6.3736 0.00000
431 6.4312 0.00000
432 6.6164 0.00000
433 6.6486 0.00000
434 6.7163 0.00000
435 6.7693 0.00000
436 6.8144 0.00000
437 6.8373 0.00000
438 6.8597 0.00000
439 6.8757 0.00000
440 6.8963 0.00000
441 6.9360 0.00000
442 6.9743 0.00000
443 7.0231 0.00000
444 7.0696 0.00000
445 7.0831 0.00000
446 7.1955 0.00000
447 7.2371 0.00000
448 7.3029 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.7653 1.00000
2 -20.7541 1.00000
3 -20.6137 1.00000
4 -19.7381 1.00000
5 -11.3624 1.00000
6 -9.0659 1.00000
7 -9.0163 1.00000
8 -9.0083 1.00000
9 -8.9392 1.00000
10 -8.4272 1.00000
11 -7.6797 1.00000
12 -7.6723 1.00000
13 -7.6673 1.00000
14 -7.3163 1.00000
15 -7.3136 1.00000
16 -7.3119 1.00000
17 -7.1210 1.00000
18 -6.8524 1.00000
19 -6.8458 1.00000
20 -6.8416 1.00000
21 -6.8360 1.00000
22 -6.8330 1.00000
23 -6.8314 1.00000
24 -6.5842 1.00000
25 -6.5673 1.00000
26 -6.5559 1.00000
27 -6.5469 1.00000
28 -6.5413 1.00000
29 -6.5393 1.00000
30 -6.5273 1.00000
31 -6.4828 1.00000
32 -6.4800 1.00000
33 -6.4772 1.00000
34 -6.4745 1.00000
35 -6.4728 1.00000
36 -6.4708 1.00000
37 -6.3440 1.00000
38 -6.3392 1.00000
39 -6.3305 1.00000
40 -6.3297 1.00000
41 -6.3246 1.00000
42 -6.3207 1.00000
43 -6.2808 1.00000
44 -6.2767 1.00000
45 -6.2718 1.00000
46 -6.1659 1.00000
47 -6.0356 1.00000
48 -6.0336 1.00000
49 -6.0308 1.00000
50 -6.0293 1.00000
51 -6.0276 1.00000
52 -6.0254 1.00000
53 -5.9127 1.00000
54 -5.9058 1.00000
55 -5.9012 1.00000
56 -5.8518 1.00000
57 -5.8403 1.00000
58 -5.8348 1.00000
59 -5.8328 1.00000
60 -5.8295 1.00000
61 -5.8258 1.00000
62 -5.5603 1.00000
63 -5.5532 1.00000
64 -5.5487 1.00000
65 -5.5393 1.00000
66 -5.5334 1.00000
67 -5.5309 1.00000
68 -5.5270 1.00000
69 -5.5260 1.00000
70 -5.5175 1.00000
71 -5.5015 1.00000
72 -5.4898 1.00000
73 -5.4881 1.00000
74 -5.4110 1.00000
75 -5.3976 1.00000
76 -5.3921 1.00000
77 -5.3856 1.00000
78 -5.3837 1.00000
79 -5.3810 1.00000
80 -5.2878 1.00000
81 -5.2776 1.00000
82 -5.2613 1.00000
83 -5.1869 1.00000
84 -5.0731 1.00000
85 -5.0479 1.00000
86 -5.0418 1.00000
87 -4.9870 1.00000
88 -4.9186 1.00000
89 -4.9173 1.00000
90 -4.9127 1.00000
91 -4.9090 1.00000
92 -4.9036 1.00000
93 -4.8928 1.00000
94 -4.8864 1.00000
95 -4.8817 1.00000
96 -4.8753 1.00000
97 -4.8704 1.00000
98 -4.7798 1.00000
99 -4.7679 1.00000
100 -4.7656 1.00000
101 -4.7588 1.00000
102 -4.6565 1.00000
103 -4.5824 1.00000
104 -4.5771 1.00000
105 -4.5645 1.00000
106 -4.5600 1.00000
107 -4.5565 1.00000
108 -4.5488 1.00000
109 -4.5345 1.00000
110 -4.4224 1.00000
111 -4.4196 1.00000
112 -4.4158 1.00000
113 -4.3055 1.00000
114 -4.3023 1.00000
115 -4.2924 1.00000
116 -4.2043 1.00000
117 -4.2023 1.00000
118 -4.1930 1.00000
119 -4.1901 1.00000
120 -4.1865 1.00000
121 -4.1817 1.00000
122 -4.1753 1.00000
123 -4.1739 1.00000
124 -4.1695 1.00000
125 -4.1668 1.00000
126 -4.1631 1.00000
127 -4.1539 1.00000
128 -3.9590 1.00000
129 -3.9042 1.00000
130 -3.8955 1.00000
131 -3.8848 1.00000
132 -3.8761 1.00000
133 -3.8616 1.00000
134 -3.8580 1.00000
135 -3.8544 1.00000
136 -3.8479 1.00000
137 -3.8045 1.00000
138 -3.7991 1.00000
139 -3.7587 1.00000
140 -3.7323 1.00000
141 -3.7262 1.00000
142 -3.7194 1.00000
143 -3.7105 1.00000
144 -3.7087 1.00000
145 -3.6973 1.00000
146 -3.6597 1.00000
147 -3.6279 1.00000
148 -3.6188 1.00000
149 -3.6101 1.00000
150 -3.6086 1.00000
151 -3.6056 1.00000
152 -3.6004 1.00000
153 -3.5941 1.00000
154 -3.5777 1.00000
155 -3.5571 1.00000
156 -3.5472 1.00000
157 -3.5439 1.00000
158 -3.5334 1.00000
159 -3.5230 1.00000
160 -3.5105 1.00000
161 -3.4865 1.00000
162 -3.4754 1.00000
163 -3.4685 1.00000
164 -3.4260 1.00000
165 -3.4135 1.00000
166 -3.4054 1.00000
167 -3.3823 1.00000
168 -3.3502 1.00000
169 -3.3317 1.00000
170 -3.3293 1.00000
171 -3.3237 1.00000
172 -3.3202 1.00000
173 -3.3124 1.00000
174 -3.3093 1.00000
175 -3.3064 1.00000
176 -3.2959 1.00000
177 -3.2819 1.00000
178 -3.2723 1.00000
179 -3.2677 1.00000
180 -3.2455 1.00000
181 -3.2339 1.00000
182 -3.2301 1.00000
183 -3.2219 1.00000
184 -3.1838 1.00000
185 -3.1772 1.00000
186 -3.1679 1.00000
187 -3.1471 1.00000
188 -3.1422 1.00000
189 -3.1205 1.00000
190 -3.0779 1.00000
191 -3.0608 1.00000
192 -3.0244 1.00000
193 -3.0033 1.00000
194 -3.0001 1.00000
195 -2.9924 1.00000
196 -2.9843 1.00000
197 -2.8920 1.00000
198 -2.8871 1.00000
199 -2.8812 1.00000
200 -2.8733 1.00000
201 -2.8618 1.00000
202 -2.8459 1.00000
203 -2.8162 1.00000
204 -2.8054 1.00000
205 -2.7816 1.00000
206 -2.7255 1.00000
207 -2.7094 1.00000
208 -2.7021 1.00000
209 -2.6940 1.00000
210 -2.6054 1.00000
211 -2.5903 1.00000
212 -2.5769 1.00000
213 -2.5216 1.00000
214 -2.3325 1.00000
215 -2.3295 1.00000
216 -2.3161 1.00000
217 -2.2513 1.00000
218 -2.2433 1.00000
219 -2.2384 1.00000
220 -2.2371 1.00000
221 -2.2346 1.00000
222 -2.2301 1.00000
223 -2.2028 1.00000
224 -2.1982 1.00000
225 -2.1954 1.00000
226 -2.1532 1.00000
227 -2.1489 1.00000
228 -2.1365 1.00000
229 -2.1282 1.00000
230 -2.0989 1.00000
231 -2.0888 1.00000
232 -2.0863 1.00000
233 -2.0819 1.00000
234 -2.0803 1.00000
235 -2.0748 1.00000
236 -2.0588 1.00000
237 -2.0436 1.00000
238 -2.0401 1.00000
239 -1.9731 1.00000
240 -1.9683 1.00000
241 -1.9610 1.00000
242 -1.9560 1.00000
243 -1.9466 1.00000
244 -1.9436 1.00000
245 -1.9321 1.00000
246 -1.9047 1.00000
247 -1.8496 1.00000
248 -1.8247 1.00000
249 -1.8193 1.00000
250 -1.8160 1.00000
251 -1.8094 1.00000
252 -1.7966 1.00000
253 -1.7898 1.00000
254 -1.7872 1.00000
255 -1.7740 1.00000
256 -1.7625 1.00000
257 -1.7449 1.00000
258 -1.7245 1.00000
259 -1.7201 1.00000
260 -1.7162 1.00000
261 -1.6796 1.00000
262 -1.4964 1.00000
263 -1.4745 1.00000
264 -1.4133 1.00000
265 -1.3818 1.00000
266 -1.3696 1.00000
267 -1.3604 1.00000
268 -1.3213 1.00000
269 -1.3171 1.00000
270 -1.3125 1.00000
271 -1.3088 1.00000
272 -1.3007 1.00000
273 -1.2886 1.00000
274 -1.2112 1.00000
275 -1.2020 1.00000
276 -1.1923 1.00000
277 -1.1127 1.00000
278 -1.1040 1.00000
279 -1.1019 1.00000
280 -1.0990 1.00000
281 -1.0961 1.00000
282 -1.0932 1.00000
283 -1.0828 1.00000
284 -1.0656 1.00000
285 -1.0396 1.00000
286 -0.9777 1.00000
287 -0.9671 1.00000
288 -0.9484 1.00000
289 -0.9453 1.00000
290 -0.9438 1.00000
291 -0.9387 1.00000
292 -0.9341 1.00000
293 -0.9292 1.00000
294 -0.9254 1.00000
295 -0.9211 1.00000
296 -0.9113 1.00000
297 -0.9036 1.00000
298 -0.8990 1.00000
299 -0.8936 1.00000
300 -0.8885 1.00000
301 -0.8359 1.00000
302 -0.8132 1.00000
303 -0.7828 1.00000
304 -0.7271 1.00000
305 -0.6494 1.00000
306 -0.6441 1.00000
307 -0.6403 1.00000
308 -0.6354 1.00000
309 -0.6282 1.00000
310 -0.6219 1.00000
311 -0.5332 1.00000
312 -0.5296 1.00000
313 -0.5253 1.00000
314 -0.4580 1.00000
315 -0.4537 1.00000
316 -0.4517 1.00000
317 -0.4501 1.00000
318 -0.4410 1.00000
319 -0.4328 1.00000
320 -0.4212 1.00000
321 -0.4159 1.00000
322 -0.4079 1.00000
323 -0.3652 1.00000
324 -0.3522 1.00000
325 -0.3507 1.00000
326 -0.3472 1.00000
327 -0.3449 1.00000
328 -0.3436 1.00000
329 -0.3081 1.00000
330 -0.3026 1.00000
331 -0.2998 1.00000
332 -0.2949 1.00001
333 -0.2909 1.00001
334 -0.2898 1.00001
335 -0.2841 1.00003
336 -0.2826 1.00003
337 -0.2767 1.00007
338 -0.2725 1.00011
339 -0.2658 1.00022
340 -0.2547 1.00067
341 -0.2500 1.00103
342 -0.2308 1.00493
343 -0.1892 1.03449
344 -0.0127 -0.00369
345 -0.0086 -0.00266
346 -0.0039 -0.00182
347 -0.0010 -0.00141
348 0.0040 -0.00090
349 0.0086 -0.00058
350 0.0399 -0.00002
351 0.0451 -0.00001
352 0.0494 -0.00001
353 0.2683 -0.00000
354 0.3306 -0.00000
355 0.3332 -0.00000
356 0.3408 -0.00000
357 0.3431 -0.00000
358 0.3469 -0.00000
359 0.3518 -0.00000
360 0.5603 -0.00000
361 0.5651 -0.00000
362 0.5694 -0.00000
363 0.5727 -0.00000
364 0.5755 -0.00000
365 0.5782 -0.00000
366 0.6805 -0.00000
367 0.7142 -0.00000
368 0.7219 -0.00000
369 1.1067 -0.00000
370 1.1204 -0.00000
371 1.2022 -0.00000
372 1.5858 0.00000
373 1.6093 0.00000
374 1.6150 0.00000
375 1.6242 0.00000
376 1.6584 0.00000
377 1.6921 0.00000
378 2.6509 0.00000
379 2.6616 0.00000
380 2.7084 0.00000
381 2.7728 0.00000
382 2.8106 0.00000
383 2.8611 0.00000
384 3.1795 0.00000
385 3.1834 0.00000
386 3.1891 0.00000
387 3.6508 0.00000
388 3.6568 0.00000
389 3.6637 0.00000
390 3.8140 0.00000
391 3.8556 0.00000
392 3.8917 0.00000
393 3.9013 0.00000
394 3.9136 0.00000
395 3.9366 0.00000
396 3.9846 0.00000
397 4.1197 0.00000
398 4.1315 0.00000
399 4.1560 0.00000
400 4.5264 0.00000
401 4.5313 0.00000
402 4.5504 0.00000
403 4.7830 0.00000
404 4.8211 0.00000
405 4.8338 0.00000
406 4.8604 0.00000
407 5.1373 0.00000
408 5.2581 0.00000
409 5.3741 0.00000
410 5.4024 0.00000
411 5.4554 0.00000
412 5.5627 0.00000
413 5.5929 0.00000
414 5.7442 0.00000
415 5.7697 0.00000
416 5.8581 0.00000
417 5.8754 0.00000
418 5.9618 0.00000
419 5.9780 0.00000
420 6.0096 0.00000
421 6.0724 0.00000
422 6.0902 0.00000
423 6.1252 0.00000
424 6.1379 0.00000
425 6.1711 0.00000
426 6.3665 0.00000
427 6.4146 0.00000
428 6.4805 0.00000
429 6.5084 0.00000
430 6.5385 0.00000
431 6.5433 0.00000
432 6.5662 0.00000
433 6.5739 0.00000
434 6.6141 0.00000
435 6.6508 0.00000
436 6.7209 0.00000
437 6.7390 0.00000
438 6.8490 0.00000
439 6.9619 0.00000
440 7.0263 0.00000
441 7.0828 0.00000
442 7.0972 0.00000
443 7.1349 0.00000
444 7.1882 0.00000
445 7.2516 0.00000
446 7.3586 0.00000
447 7.4077 0.00000
448 7.4644 0.00000
Fermi energy: -0.1237318154
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7653 1.00000
2 -20.7540 1.00000
3 -20.6137 1.00000
4 -19.7382 1.00000
5 -11.3624 1.00000
6 -9.7240 1.00000
7 -8.9920 1.00000
8 -8.4284 1.00000
9 -8.3545 1.00000
10 -7.8863 1.00000
11 -7.8835 1.00000
12 -7.8816 1.00000
13 -7.8802 1.00000
14 -7.8778 1.00000
15 -7.8745 1.00000
16 -7.2648 1.00000
17 -7.2019 1.00000
18 -7.1058 1.00000
19 -6.9530 1.00000
20 -6.9517 1.00000
21 -6.9491 1.00000
22 -6.8118 1.00000
23 -6.8096 1.00000
24 -6.8090 1.00000
25 -6.8032 1.00000
26 -6.7950 1.00000
27 -6.7908 1.00000
28 -6.7881 1.00000
29 -6.7860 1.00000
30 -6.7855 1.00000
31 -6.5534 1.00000
32 -6.3502 1.00000
33 -6.3484 1.00000
34 -6.3465 1.00000
35 -6.1834 1.00000
36 -6.0637 1.00000
37 -6.0506 1.00000
38 -6.0493 1.00000
39 -6.0461 1.00000
40 -6.0418 1.00000
41 -6.0395 1.00000
42 -6.0374 1.00000
43 -6.0374 1.00000
44 -6.0351 1.00000
45 -6.0333 1.00000
46 -6.0305 1.00000
47 -6.0292 1.00000
48 -6.0260 1.00000
49 -6.0245 1.00000
50 -6.0227 1.00000
51 -5.9451 1.00000
52 -5.9414 1.00000
53 -5.9363 1.00000
54 -5.8837 1.00000
55 -5.8793 1.00000
56 -5.8779 1.00000
57 -5.8755 1.00000
58 -5.8745 1.00000
59 -5.8706 1.00000
60 -5.7132 1.00000
61 -5.6941 1.00000
62 -5.6835 1.00000
63 -5.6822 1.00000
64 -5.6804 1.00000
65 -5.6740 1.00000
66 -5.5631 1.00000
67 -5.5608 1.00000
68 -5.5557 1.00000
69 -5.5541 1.00000
70 -5.5524 1.00000
71 -5.5502 1.00000
72 -5.2926 1.00000
73 -5.2200 1.00000
74 -5.2110 1.00000
75 -5.2089 1.00000
76 -5.2065 1.00000
77 -5.2050 1.00000
78 -5.1912 1.00000
79 -5.1259 1.00000
80 -5.1120 1.00000
81 -5.0788 1.00000
82 -5.0644 1.00000
83 -5.0565 1.00000
84 -5.0467 1.00000
85 -5.0420 1.00000
86 -5.0405 1.00000
87 -5.0235 1.00000
88 -5.0083 1.00000
89 -5.0050 1.00000
90 -5.0018 1.00000
91 -5.0009 1.00000
92 -4.9994 1.00000
93 -4.9909 1.00000
94 -4.8780 1.00000
95 -4.6124 1.00000
96 -4.6053 1.00000
97 -4.5940 1.00000
98 -4.5916 1.00000
99 -4.5867 1.00000
100 -4.5770 1.00000
101 -4.5481 1.00000
102 -4.5430 1.00000
103 -4.5407 1.00000
104 -4.5360 1.00000
105 -4.5346 1.00000
106 -4.5327 1.00000
107 -4.5302 1.00000
108 -4.5299 1.00000
109 -4.5278 1.00000
110 -4.5258 1.00000
111 -4.5207 1.00000
112 -4.4883 1.00000
113 -4.4111 1.00000
114 -4.4017 1.00000
115 -4.4003 1.00000
116 -4.3996 1.00000
117 -4.3956 1.00000
118 -4.3952 1.00000
119 -4.1422 1.00000
120 -4.1390 1.00000
121 -4.1157 1.00000
122 -4.1151 1.00000
123 -4.1085 1.00000
124 -4.1015 1.00000
125 -4.0972 1.00000
126 -4.0940 1.00000
127 -4.0902 1.00000
128 -4.0272 1.00000
129 -4.0261 1.00000
130 -4.0198 1.00000
131 -3.9839 1.00000
132 -3.9645 1.00000
133 -3.9609 1.00000
134 -3.9533 1.00000
135 -3.9529 1.00000
136 -3.9430 1.00000
137 -3.9413 1.00000
138 -3.8752 1.00000
139 -3.8138 1.00000
140 -3.8080 1.00000
141 -3.8069 1.00000
142 -3.8030 1.00000
143 -3.7984 1.00000
144 -3.7920 1.00000
145 -3.7880 1.00000
146 -3.7875 1.00000
147 -3.7515 1.00000
148 -3.6764 1.00000
149 -3.6747 1.00000
150 -3.5916 1.00000
151 -3.5798 1.00000
152 -3.5763 1.00000
153 -3.5707 1.00000
154 -3.5666 1.00000
155 -3.5652 1.00000
156 -3.5200 1.00000
157 -3.4833 1.00000
158 -3.4761 1.00000
159 -3.4722 1.00000
160 -3.4453 1.00000
161 -3.3253 1.00000
162 -3.3210 1.00000
163 -3.3188 1.00000
164 -3.3140 1.00000
165 -3.3120 1.00000
166 -3.3095 1.00000
167 -3.2267 1.00000
168 -3.2150 1.00000
169 -3.2145 1.00000
170 -3.2075 1.00000
171 -3.2014 1.00000
172 -3.1983 1.00000
173 -3.1899 1.00000
174 -3.1666 1.00000
175 -3.1557 1.00000
176 -3.1472 1.00000
177 -3.1421 1.00000
178 -3.1327 1.00000
179 -3.1287 1.00000
180 -3.1236 1.00000
181 -3.1218 1.00000
182 -3.1205 1.00000
183 -3.1157 1.00000
184 -3.1132 1.00000
185 -3.1110 1.00000
186 -3.1101 1.00000
187 -3.1082 1.00000
188 -3.1054 1.00000
189 -3.1006 1.00000
190 -3.0987 1.00000
191 -3.0926 1.00000
192 -3.0911 1.00000
193 -3.0857 1.00000
194 -3.0700 1.00000
195 -3.0005 1.00000
196 -2.9873 1.00000
197 -2.9813 1.00000
198 -2.9765 1.00000
199 -2.9735 1.00000
200 -2.9623 1.00000
201 -2.9313 1.00000
202 -2.9217 1.00000
203 -2.9124 1.00000
204 -2.9082 1.00000
205 -2.9066 1.00000
206 -2.8870 1.00000
207 -2.8636 1.00000
208 -2.8407 1.00000
209 -2.8322 1.00000
210 -2.8186 1.00000
211 -2.8029 1.00000
212 -2.8005 1.00000
213 -2.7918 1.00000
214 -2.7871 1.00000
215 -2.7713 1.00000
216 -2.7451 1.00000
217 -2.4925 1.00000
218 -2.4422 1.00000
219 -2.4218 1.00000
220 -2.4184 1.00000
221 -2.4109 1.00000
222 -2.4075 1.00000
223 -2.4042 1.00000
224 -2.4021 1.00000
225 -2.3559 1.00000
226 -2.3511 1.00000
227 -2.3481 1.00000
228 -2.3461 1.00000
229 -2.3417 1.00000
230 -2.3268 1.00000
231 -2.2928 1.00000
232 -2.2874 1.00000
233 -2.2802 1.00000
234 -2.2312 1.00000
235 -2.2198 1.00000
236 -2.1814 1.00000
237 -2.1475 1.00000
238 -2.1419 1.00000
239 -2.1414 1.00000
240 -2.1363 1.00000
241 -2.1345 1.00000
242 -2.1294 1.00000
243 -2.0592 1.00000
244 -2.0533 1.00000
245 -2.0514 1.00000
246 -2.0446 1.00000
247 -1.9984 1.00000
248 -1.9316 1.00000
249 -1.7733 1.00000
250 -1.7632 1.00000
251 -1.7533 1.00000
252 -1.7508 1.00000
253 -1.7502 1.00000
254 -1.7436 1.00000
255 -1.7103 1.00000
256 -1.6942 1.00000
257 -1.6766 1.00000
258 -1.6738 1.00000
259 -1.6687 1.00000
260 -1.6655 1.00000
261 -1.6643 1.00000
262 -1.6589 1.00000
263 -1.6386 1.00000
264 -1.6367 1.00000
265 -1.6339 1.00000
266 -1.6307 1.00000
267 -1.6265 1.00000
268 -1.6208 1.00000
269 -1.4678 1.00000
270 -1.4613 1.00000
271 -1.4567 1.00000
272 -1.4507 1.00000
273 -1.4487 1.00000
274 -1.4473 1.00000
275 -1.4070 1.00000
276 -1.3932 1.00000
277 -1.3889 1.00000
278 -1.3872 1.00000
279 -1.3737 1.00000
280 -1.3494 1.00000
281 -1.3440 1.00000
282 -1.3366 1.00000
283 -1.3345 1.00000
284 -1.3307 1.00000
285 -1.3125 1.00000
286 -1.3015 1.00000
287 -1.2751 1.00000
288 -1.2031 1.00000
289 -1.1881 1.00000
290 -1.1822 1.00000
291 -1.1797 1.00000
292 -1.1719 1.00000
293 -1.1673 1.00000
294 -1.1606 1.00000
295 -1.0678 1.00000
296 -1.0657 1.00000
297 -1.0622 1.00000
298 -0.8906 1.00000
299 -0.8813 1.00000
300 -0.8523 1.00000
301 -0.6637 1.00000
302 -0.6607 1.00000
303 -0.6574 1.00000
304 -0.6554 1.00000
305 -0.6523 1.00000
306 -0.6513 1.00000
307 -0.5920 1.00000
308 -0.5878 1.00000
309 -0.5042 1.00000
310 -0.4689 1.00000
311 -0.4583 1.00000
312 -0.4557 1.00000
313 -0.4532 1.00000
314 -0.4341 1.00000
315 -0.4081 1.00000
316 -0.3434 1.00000
317 -0.3267 1.00000
318 -0.3111 1.00000
319 -0.2557 1.00061
320 -0.2545 1.00068
321 -0.2525 1.00082
322 -0.1488 0.87048
323 -0.1377 0.72654
324 -0.0930 0.07387
325 -0.0921 0.06552
326 -0.0880 0.03524
327 -0.0867 0.02691
328 -0.0836 0.00945
329 -0.0801 -0.00623
330 -0.0782 -0.01322
331 -0.0765 -0.01834
332 -0.0759 -0.02012
333 -0.0676 -0.03365
334 -0.0669 -0.03412
335 -0.0605 -0.03522
336 -0.0224 -0.00733
337 -0.0220 -0.00714
338 -0.0190 -0.00584
339 0.1252 -0.00000
340 0.1378 -0.00000
341 0.1411 -0.00000
342 0.1483 -0.00000
343 0.1547 -0.00000
344 0.1568 -0.00000
345 0.1592 -0.00000
346 0.1598 -0.00000
347 0.1745 -0.00000
348 0.1780 -0.00000
349 0.1793 -0.00000
350 0.1814 -0.00000
351 0.1844 -0.00000
352 0.1867 -0.00000
353 0.2576 -0.00000
354 0.3205 -0.00000
355 0.4632 -0.00000
356 0.4651 -0.00000
357 0.4663 -0.00000
358 0.4902 -0.00000
359 0.4908 -0.00000
360 0.4921 -0.00000
361 0.5590 -0.00000
362 0.8221 -0.00000
363 0.8366 -0.00000
364 0.8618 -0.00000
365 1.9442 0.00000
366 1.9456 0.00000
367 1.9462 0.00000
368 1.9475 0.00000
369 1.9485 0.00000
370 1.9491 0.00000
371 2.2091 0.00000
372 2.2367 0.00000
373 2.2529 0.00000
374 2.2575 0.00000
375 2.2666 0.00000
376 2.2747 0.00000
377 2.2985 0.00000
378 2.3003 0.00000
379 2.3881 0.00000
380 2.4724 0.00000
381 2.4828 0.00000
382 2.4842 0.00000
383 2.4858 0.00000
384 2.4977 0.00000
385 2.5352 0.00000
386 2.6105 0.00000
387 2.6188 0.00000
388 2.6241 0.00000
389 2.9551 0.00000
390 2.9582 0.00000
391 2.9688 0.00000
392 3.5515 0.00000
393 3.5855 0.00000
394 3.5925 0.00000
395 3.6074 0.00000
396 3.6214 0.00000
397 3.6591 0.00000
398 3.8650 0.00000
399 4.4448 0.00000
400 4.5248 0.00000
401 4.5584 0.00000
402 4.5657 0.00000
403 4.6033 0.00000
404 4.6738 0.00000
405 4.7643 0.00000
406 5.2472 0.00000
407 5.3283 0.00000
408 5.3535 0.00000
409 5.4301 0.00000
410 5.4564 0.00000
411 5.4673 0.00000
412 5.4884 0.00000
413 5.5001 0.00000
414 5.5412 0.00000
415 5.8173 0.00000
416 5.8875 0.00000
417 5.9083 0.00000
418 5.9186 0.00000
419 5.9860 0.00000
420 6.0212 0.00000
421 6.0335 0.00000
422 6.1076 0.00000
423 6.1579 0.00000
424 6.3058 0.00000
425 6.4112 0.00000
426 6.4406 0.00000
427 6.4584 0.00000
428 6.4963 0.00000
429 6.5081 0.00000
430 6.6053 0.00000
431 6.6555 0.00000
432 6.7299 0.00000
433 6.8115 0.00000
434 6.8390 0.00000
435 6.9026 0.00000
436 6.9693 0.00000
437 7.0354 0.00000
438 7.1332 0.00000
439 7.1632 0.00000
440 7.2579 0.00000
441 7.2823 0.00000
442 7.3112 0.00000
443 7.3670 0.00000
444 7.4158 0.00000
445 7.5048 0.00000
446 7.5361 0.00000
447 7.5653 0.00000
448 8.7733 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -22.7652 1.00000
2 -20.7540 1.00000
3 -20.6136 1.00000
4 -19.7380 1.00000
5 -11.3624 1.00000
6 -9.4812 1.00000
7 -8.9946 1.00000
8 -8.7927 1.00000
9 -8.4281 1.00000
10 -8.1874 1.00000
11 -8.1845 1.00000
12 -8.1167 1.00000
13 -7.4822 1.00000
14 -7.2988 1.00000
15 -7.2961 1.00000
16 -7.1690 1.00000
17 -7.1391 1.00000
18 -6.9921 1.00000
19 -6.9687 1.00000
20 -6.9615 1.00000
21 -6.9518 1.00000
22 -6.9455 1.00000
23 -6.7820 1.00000
24 -6.7799 1.00000
25 -6.7258 1.00000
26 -6.6244 1.00000
27 -6.6234 1.00000
28 -6.5867 1.00000
29 -6.5613 1.00000
30 -6.5562 1.00000
31 -6.5525 1.00000
32 -6.4561 1.00000
33 -6.4528 1.00000
34 -6.4210 1.00000
35 -6.3426 1.00000
36 -6.3403 1.00000
37 -6.3327 1.00000
38 -6.2367 1.00000
39 -6.2259 1.00000
40 -6.2225 1.00000
41 -6.1980 1.00000
42 -6.1960 1.00000
43 -6.1693 1.00000
44 -6.0881 1.00000
45 -6.0804 1.00000
46 -6.0705 1.00000
47 -6.0314 1.00000
48 -5.9802 1.00000
49 -5.9783 1.00000
50 -5.9119 1.00000
51 -5.9098 1.00000
52 -5.8842 1.00000
53 -5.8824 1.00000
54 -5.8634 1.00000
55 -5.8567 1.00000
56 -5.8457 1.00000
57 -5.8339 1.00000
58 -5.8237 1.00000
59 -5.8213 1.00000
60 -5.8136 1.00000
61 -5.8091 1.00000
62 -5.8051 1.00000
63 -5.7998 1.00000
64 -5.7285 1.00000
65 -5.7217 1.00000
66 -5.6523 1.00000
67 -5.6499 1.00000
68 -5.5932 1.00000
69 -5.5626 1.00000
70 -5.5574 1.00000
71 -5.4820 1.00000
72 -5.4760 1.00000
73 -5.4644 1.00000
74 -5.4593 1.00000
75 -5.3949 1.00000
76 -5.3931 1.00000
77 -5.2835 1.00000
78 -5.2726 1.00000
79 -5.2354 1.00000
80 -5.1658 1.00000
81 -5.1535 1.00000
82 -5.0964 1.00000
83 -5.0917 1.00000
84 -5.0645 1.00000
85 -5.0359 1.00000
86 -5.0118 1.00000
87 -4.9630 1.00000
88 -4.9392 1.00000
89 -4.9279 1.00000
90 -4.9141 1.00000
91 -4.9006 1.00000
92 -4.8757 1.00000
93 -4.8679 1.00000
94 -4.8425 1.00000
95 -4.8295 1.00000
96 -4.7885 1.00000
97 -4.7500 1.00000
98 -4.7379 1.00000
99 -4.6900 1.00000
100 -4.6765 1.00000
101 -4.6459 1.00000
102 -4.6425 1.00000
103 -4.6195 1.00000
104 -4.6140 1.00000
105 -4.6026 1.00000
106 -4.5708 1.00000
107 -4.5663 1.00000
108 -4.4936 1.00000
109 -4.4923 1.00000
110 -4.4662 1.00000
111 -4.4448 1.00000
112 -4.4244 1.00000
113 -4.4160 1.00000
114 -4.3745 1.00000
115 -4.3720 1.00000
116 -4.3363 1.00000
117 -4.2432 1.00000
118 -4.2363 1.00000
119 -4.2252 1.00000
120 -4.1941 1.00000
121 -4.1891 1.00000
122 -4.1295 1.00000
123 -4.1201 1.00000
124 -4.0505 1.00000
125 -4.0367 1.00000
126 -4.0329 1.00000
127 -4.0268 1.00000
128 -4.0013 1.00000
129 -3.9982 1.00000
130 -3.9540 1.00000
131 -3.9347 1.00000
132 -3.9241 1.00000
133 -3.9216 1.00000
134 -3.9121 1.00000
135 -3.8877 1.00000
136 -3.8598 1.00000
137 -3.8533 1.00000
138 -3.8409 1.00000
139 -3.8255 1.00000
140 -3.8084 1.00000
141 -3.8033 1.00000
142 -3.7899 1.00000
143 -3.7657 1.00000
144 -3.7410 1.00000
145 -3.7078 1.00000
146 -3.6442 1.00000
147 -3.6357 1.00000
148 -3.6259 1.00000
149 -3.6200 1.00000
150 -3.6119 1.00000
151 -3.6057 1.00000
152 -3.5834 1.00000
153 -3.5667 1.00000
154 -3.5355 1.00000
155 -3.5336 1.00000
156 -3.5200 1.00000
157 -3.4988 1.00000
158 -3.4897 1.00000
159 -3.4705 1.00000
160 -3.4627 1.00000
161 -3.4371 1.00000
162 -3.4202 1.00000
163 -3.4126 1.00000
164 -3.4099 1.00000
165 -3.4000 1.00000
166 -3.3857 1.00000
167 -3.3716 1.00000
168 -3.3569 1.00000
169 -3.3501 1.00000
170 -3.3367 1.00000
171 -3.2985 1.00000
172 -3.2837 1.00000
173 -3.2793 1.00000
174 -3.2663 1.00000
175 -3.2551 1.00000
176 -3.2476 1.00000
177 -3.2386 1.00000
178 -3.2231 1.00000
179 -3.2148 1.00000
180 -3.2070 1.00000
181 -3.1894 1.00000
182 -3.1598 1.00000
183 -3.1306 1.00000
184 -3.1269 1.00000
185 -3.1113 1.00000
186 -3.0959 1.00000
187 -3.0921 1.00000
188 -3.0848 1.00000
189 -3.0711 1.00000
190 -3.0586 1.00000
191 -3.0522 1.00000
192 -3.0480 1.00000
193 -3.0425 1.00000
194 -3.0285 1.00000
195 -3.0179 1.00000
196 -3.0125 1.00000
197 -3.0060 1.00000
198 -2.9469 1.00000
199 -2.9369 1.00000
200 -2.8662 1.00000
201 -2.8549 1.00000
202 -2.8333 1.00000
203 -2.7790 1.00000
204 -2.7694 1.00000
205 -2.7535 1.00000
206 -2.7417 1.00000
207 -2.7272 1.00000
208 -2.7205 1.00000
209 -2.6899 1.00000
210 -2.6362 1.00000
211 -2.6305 1.00000
212 -2.6270 1.00000
213 -2.6218 1.00000
214 -2.5955 1.00000
215 -2.5192 1.00000
216 -2.4728 1.00000
217 -2.4606 1.00000
218 -2.4558 1.00000
219 -2.4397 1.00000
220 -2.4215 1.00000
221 -2.3800 1.00000
222 -2.2990 1.00000
223 -2.2953 1.00000
224 -2.2919 1.00000
225 -2.2904 1.00000
226 -2.2829 1.00000
227 -2.2824 1.00000
228 -2.2761 1.00000
229 -2.2562 1.00000
230 -2.2518 1.00000
231 -2.2460 1.00000
232 -2.2277 1.00000
233 -2.2134 1.00000
234 -2.1946 1.00000
235 -2.1803 1.00000
236 -2.1711 1.00000
237 -2.1553 1.00000
238 -2.0894 1.00000
239 -2.0849 1.00000
240 -2.0697 1.00000
241 -2.0633 1.00000
242 -2.0294 1.00000
243 -2.0183 1.00000
244 -1.9826 1.00000
245 -1.9445 1.00000
246 -1.9060 1.00000
247 -1.8795 1.00000
248 -1.8563 1.00000
249 -1.8419 1.00000
250 -1.8304 1.00000
251 -1.8137 1.00000
252 -1.7997 1.00000
253 -1.7248 1.00000
254 -1.7102 1.00000
255 -1.6983 1.00000
256 -1.6683 1.00000
257 -1.6252 1.00000
258 -1.6236 1.00000
259 -1.5328 1.00000
260 -1.5196 1.00000
261 -1.5122 1.00000
262 -1.4929 1.00000
263 -1.4873 1.00000
264 -1.4746 1.00000
265 -1.4693 1.00000
266 -1.4278 1.00000
267 -1.4157 1.00000
268 -1.3481 1.00000
269 -1.3284 1.00000
270 -1.3110 1.00000
271 -1.3075 1.00000
272 -1.3001 1.00000
273 -1.2911 1.00000
274 -1.2581 1.00000
275 -1.2409 1.00000
276 -1.2300 1.00000
277 -1.2268 1.00000
278 -1.2217 1.00000
279 -1.2174 1.00000
280 -1.2044 1.00000
281 -1.1859 1.00000
282 -1.1788 1.00000
283 -1.1584 1.00000
284 -1.1356 1.00000
285 -1.1250 1.00000
286 -1.0964 1.00000
287 -1.0918 1.00000
288 -1.0684 1.00000
289 -1.0553 1.00000
290 -1.0206 1.00000
291 -1.0143 1.00000
292 -0.9707 1.00000
293 -0.9561 1.00000
294 -0.9550 1.00000
295 -0.9504 1.00000
296 -0.9438 1.00000
297 -0.9108 1.00000
298 -0.7933 1.00000
299 -0.7905 1.00000
300 -0.7473 1.00000
301 -0.7395 1.00000
302 -0.7311 1.00000
303 -0.7261 1.00000
304 -0.6953 1.00000
305 -0.6804 1.00000
306 -0.6667 1.00000
307 -0.6247 1.00000
308 -0.6140 1.00000
309 -0.5970 1.00000
310 -0.5668 1.00000
311 -0.5515 1.00000
312 -0.5477 1.00000
313 -0.5378 1.00000
314 -0.4988 1.00000
315 -0.4879 1.00000
316 -0.4836 1.00000
317 -0.4432 1.00000
318 -0.4337 1.00000
319 -0.4276 1.00000
320 -0.4157 1.00000
321 -0.3720 1.00000
322 -0.3648 1.00000
323 -0.3336 1.00000
324 -0.3311 1.00000
325 -0.3121 1.00000
326 -0.3071 1.00000
327 -0.3030 1.00000
328 -0.2894 1.00001
329 -0.2870 1.00002
330 -0.2575 1.00051
331 -0.2508 1.00096
332 -0.2414 1.00218
333 -0.2395 1.00254
334 -0.2367 1.00317
335 -0.2237 1.00803
336 -0.2155 1.01311
337 -0.1333 0.65931
338 -0.1155 0.36331
339 -0.1118 0.30430
340 -0.1075 0.24009
341 -0.0583 -0.03449
342 -0.0539 -0.03188
343 -0.0468 -0.02591
344 -0.0393 -0.01908
345 -0.0378 -0.01771
346 -0.0346 -0.01509
347 -0.0076 -0.00246
348 -0.0052 -0.00203
349 0.1159 -0.00000
350 0.1496 -0.00000
351 0.1554 -0.00000
352 0.1810 -0.00000
353 0.1825 -0.00000
354 0.2095 -0.00000
355 0.2137 -0.00000
356 0.2267 -0.00000
357 0.2760 -0.00000
358 0.4292 -0.00000
359 0.5344 -0.00000
360 0.5539 -0.00000
361 0.5566 -0.00000
362 0.6563 -0.00000
363 0.6906 -0.00000
364 0.7364 -0.00000
365 0.7473 -0.00000
366 0.8105 -0.00000
367 1.3758 0.00000
368 1.4923 0.00000
369 1.4992 0.00000
370 1.5932 0.00000
371 1.6644 0.00000
372 1.7627 0.00000
373 1.8077 0.00000
374 1.8628 0.00000
375 1.8656 0.00000
376 1.9744 0.00000
377 2.0225 0.00000
378 2.1890 0.00000
379 2.2014 0.00000
380 2.3716 0.00000
381 2.3861 0.00000
382 2.8322 0.00000
383 2.8565 0.00000
384 2.8784 0.00000
385 2.9113 0.00000
386 3.0826 0.00000
387 3.1561 0.00000
388 3.4084 0.00000
389 3.4111 0.00000
390 3.4378 0.00000
391 3.4589 0.00000
392 3.8206 0.00000
393 3.8740 0.00000
394 3.9033 0.00000
395 4.0646 0.00000
396 4.0884 0.00000
397 4.1485 0.00000
398 4.1857 0.00000
399 4.2184 0.00000
400 4.3342 0.00000
401 4.3542 0.00000
402 4.7904 0.00000
403 5.1277 0.00000
404 5.1422 0.00000
405 5.1479 0.00000
406 5.2922 0.00000
407 5.3469 0.00000
408 5.3844 0.00000
409 5.4851 0.00000
410 5.5094 0.00000
411 5.5370 0.00000
412 5.5898 0.00000
413 5.6204 0.00000
414 5.7726 0.00000
415 5.8175 0.00000
416 5.8438 0.00000
417 5.9250 0.00000
418 5.9361 0.00000
419 6.0088 0.00000
420 6.0281 0.00000
421 6.0481 0.00000
422 6.0684 0.00000
423 6.0750 0.00000
424 6.0835 0.00000
425 6.0950 0.00000
426 6.1509 0.00000
427 6.1754 0.00000
428 6.2420 0.00000
429 6.3671 0.00000
430 6.4473 0.00000
431 6.4761 0.00000
432 6.6312 0.00000
433 6.6913 0.00000
434 6.7124 0.00000
435 6.7861 0.00000
436 6.8237 0.00000
437 6.8607 0.00000
438 6.8872 0.00000
439 6.9060 0.00000
440 6.9261 0.00000
441 6.9549 0.00000
442 6.9817 0.00000
443 7.0354 0.00000
444 7.0947 0.00000
445 7.1427 0.00000
446 7.1831 0.00000
447 7.2667 0.00000
448 8.2161 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.7652 1.00000
2 -20.7541 1.00000
3 -20.6137 1.00000
4 -19.7380 1.00000
5 -11.3624 1.00000
6 -9.4812 1.00000
7 -8.9945 1.00000
8 -8.7926 1.00000
9 -8.4286 1.00000
10 -8.1869 1.00000
11 -8.1844 1.00000
12 -8.1168 1.00000
13 -7.4821 1.00000
14 -7.2987 1.00000
15 -7.2963 1.00000
16 -7.1688 1.00000
17 -7.1408 1.00000
18 -6.9918 1.00000
19 -6.9685 1.00000
20 -6.9610 1.00000
21 -6.9549 1.00000
22 -6.9405 1.00000
23 -6.7820 1.00000
24 -6.7801 1.00000
25 -6.7257 1.00000
26 -6.6244 1.00000
27 -6.6234 1.00000
28 -6.5872 1.00000
29 -6.5628 1.00000
30 -6.5569 1.00000
31 -6.5513 1.00000
32 -6.4568 1.00000
33 -6.4513 1.00000
34 -6.4197 1.00000
35 -6.3424 1.00000
36 -6.3404 1.00000
37 -6.3313 1.00000
38 -6.2369 1.00000
39 -6.2264 1.00000
40 -6.2221 1.00000
41 -6.1995 1.00000
42 -6.1954 1.00000
43 -6.1675 1.00000
44 -6.0868 1.00000
45 -6.0812 1.00000
46 -6.0698 1.00000
47 -6.0316 1.00000
48 -5.9844 1.00000
49 -5.9770 1.00000
50 -5.9147 1.00000
51 -5.9114 1.00000
52 -5.8869 1.00000
53 -5.8823 1.00000
54 -5.8643 1.00000
55 -5.8554 1.00000
56 -5.8444 1.00000
57 -5.8360 1.00000
58 -5.8244 1.00000
59 -5.8207 1.00000
60 -5.8161 1.00000
61 -5.8079 1.00000
62 -5.8042 1.00000
63 -5.7997 1.00000
64 -5.7296 1.00000
65 -5.7209 1.00000
66 -5.6524 1.00000
67 -5.6503 1.00000
68 -5.5892 1.00000
69 -5.5636 1.00000
70 -5.5544 1.00000
71 -5.4818 1.00000
72 -5.4748 1.00000
73 -5.4646 1.00000
74 -5.4598 1.00000
75 -5.3955 1.00000
76 -5.3924 1.00000
77 -5.2973 1.00000
78 -5.2737 1.00000
79 -5.2293 1.00000
80 -5.1611 1.00000
81 -5.1503 1.00000
82 -5.0983 1.00000
83 -5.0920 1.00000
84 -5.0642 1.00000
85 -5.0418 1.00000
86 -5.0141 1.00000
87 -4.9626 1.00000
88 -4.9438 1.00000
89 -4.9297 1.00000
90 -4.9157 1.00000
91 -4.8955 1.00000
92 -4.8732 1.00000
93 -4.8674 1.00000
94 -4.8451 1.00000
95 -4.8240 1.00000
96 -4.7848 1.00000
97 -4.7504 1.00000
98 -4.7340 1.00000
99 -4.6906 1.00000
100 -4.6762 1.00000
101 -4.6447 1.00000
102 -4.6428 1.00000
103 -4.6206 1.00000
104 -4.6094 1.00000
105 -4.6048 1.00000
106 -4.5696 1.00000
107 -4.5667 1.00000
108 -4.4939 1.00000
109 -4.4899 1.00000
110 -4.4575 1.00000
111 -4.4516 1.00000
112 -4.4263 1.00000
113 -4.4166 1.00000
114 -4.3746 1.00000
115 -4.3713 1.00000
116 -4.3375 1.00000
117 -4.2388 1.00000
118 -4.2326 1.00000
119 -4.2300 1.00000
120 -4.1974 1.00000
121 -4.1910 1.00000
122 -4.1341 1.00000
123 -4.1194 1.00000
124 -4.0524 1.00000
125 -4.0408 1.00000
126 -4.0337 1.00000
127 -4.0319 1.00000
128 -3.9987 1.00000
129 -3.9918 1.00000
130 -3.9495 1.00000
131 -3.9386 1.00000
132 -3.9231 1.00000
133 -3.9209 1.00000
134 -3.9137 1.00000
135 -3.8898 1.00000
136 -3.8682 1.00000
137 -3.8537 1.00000
138 -3.8439 1.00000
139 -3.8268 1.00000
140 -3.8059 1.00000
141 -3.8020 1.00000
142 -3.7831 1.00000
143 -3.7572 1.00000
144 -3.7370 1.00000
145 -3.7051 1.00000
146 -3.6442 1.00000
147 -3.6360 1.00000
148 -3.6274 1.00000
149 -3.6233 1.00000
150 -3.6146 1.00000
151 -3.6065 1.00000
152 -3.5872 1.00000
153 -3.5712 1.00000
154 -3.5356 1.00000
155 -3.5264 1.00000
156 -3.5102 1.00000
157 -3.4947 1.00000
158 -3.4877 1.00000
159 -3.4708 1.00000
160 -3.4610 1.00000
161 -3.4423 1.00000
162 -3.4190 1.00000
163 -3.4126 1.00000
164 -3.4036 1.00000
165 -3.4019 1.00000
166 -3.3766 1.00000
167 -3.3701 1.00000
168 -3.3615 1.00000
169 -3.3497 1.00000
170 -3.3351 1.00000
171 -3.2921 1.00000
172 -3.2873 1.00000
173 -3.2769 1.00000
174 -3.2612 1.00000
175 -3.2524 1.00000
176 -3.2465 1.00000
177 -3.2378 1.00000
178 -3.2256 1.00000
179 -3.2096 1.00000
180 -3.2059 1.00000
181 -3.1934 1.00000
182 -3.1539 1.00000
183 -3.1318 1.00000
184 -3.1248 1.00000
185 -3.1130 1.00000
186 -3.1036 1.00000
187 -3.0925 1.00000
188 -3.0746 1.00000
189 -3.0724 1.00000
190 -3.0617 1.00000
191 -3.0537 1.00000
192 -3.0489 1.00000
193 -3.0472 1.00000
194 -3.0319 1.00000
195 -3.0211 1.00000
196 -3.0127 1.00000
197 -2.9936 1.00000
198 -2.9601 1.00000
199 -2.9472 1.00000
200 -2.8618 1.00000
201 -2.8490 1.00000
202 -2.8358 1.00000
203 -2.7905 1.00000
204 -2.7707 1.00000
205 -2.7545 1.00000
206 -2.7453 1.00000
207 -2.7326 1.00000
208 -2.7234 1.00000
209 -2.6887 1.00000
210 -2.6565 1.00000
211 -2.6337 1.00000
212 -2.6295 1.00000
213 -2.6196 1.00000
214 -2.5802 1.00000
215 -2.4929 1.00000
216 -2.4710 1.00000
217 -2.4596 1.00000
218 -2.4531 1.00000
219 -2.4509 1.00000
220 -2.4404 1.00000
221 -2.3951 1.00000
222 -2.2998 1.00000
223 -2.2949 1.00000
224 -2.2929 1.00000
225 -2.2897 1.00000
226 -2.2841 1.00000
227 -2.2798 1.00000
228 -2.2765 1.00000
229 -2.2681 1.00000
230 -2.2518 1.00000
231 -2.2436 1.00000
232 -2.2262 1.00000
233 -2.2096 1.00000
234 -2.1879 1.00000
235 -2.1835 1.00000
236 -2.1648 1.00000
237 -2.1553 1.00000
238 -2.0848 1.00000
239 -2.0815 1.00000
240 -2.0764 1.00000
241 -2.0693 1.00000
242 -2.0286 1.00000
243 -2.0145 1.00000
244 -1.9695 1.00000
245 -1.9234 1.00000
246 -1.9048 1.00000
247 -1.8780 1.00000
248 -1.8650 1.00000
249 -1.8461 1.00000
250 -1.8248 1.00000
251 -1.8123 1.00000
252 -1.8042 1.00000
253 -1.7268 1.00000
254 -1.7167 1.00000
255 -1.6964 1.00000
256 -1.6868 1.00000
257 -1.6254 1.00000
258 -1.6211 1.00000
259 -1.5335 1.00000
260 -1.5209 1.00000
261 -1.5159 1.00000
262 -1.4936 1.00000
263 -1.4821 1.00000
264 -1.4751 1.00000
265 -1.4659 1.00000
266 -1.4280 1.00000
267 -1.4112 1.00000
268 -1.3431 1.00000
269 -1.3310 1.00000
270 -1.3093 1.00000
271 -1.3053 1.00000
272 -1.2957 1.00000
273 -1.2883 1.00000
274 -1.2574 1.00000
275 -1.2517 1.00000
276 -1.2300 1.00000
277 -1.2243 1.00000
278 -1.2230 1.00000
279 -1.2165 1.00000
280 -1.2075 1.00000
281 -1.1857 1.00000
282 -1.1790 1.00000
283 -1.1549 1.00000
284 -1.1500 1.00000
285 -1.1210 1.00000
286 -1.0997 1.00000
287 -1.0925 1.00000
288 -1.0668 1.00000
289 -1.0618 1.00000
290 -1.0206 1.00000
291 -1.0141 1.00000
292 -0.9723 1.00000
293 -0.9570 1.00000
294 -0.9555 1.00000
295 -0.9454 1.00000
296 -0.9405 1.00000
297 -0.9197 1.00000
298 -0.7951 1.00000
299 -0.7888 1.00000
300 -0.7505 1.00000
301 -0.7404 1.00000
302 -0.7316 1.00000
303 -0.7210 1.00000
304 -0.6829 1.00000
305 -0.6798 1.00000
306 -0.6676 1.00000
307 -0.6249 1.00000
308 -0.6139 1.00000
309 -0.5991 1.00000
310 -0.5594 1.00000
311 -0.5533 1.00000
312 -0.5459 1.00000
313 -0.5325 1.00000
314 -0.4995 1.00000
315 -0.4869 1.00000
316 -0.4826 1.00000
317 -0.4456 1.00000
318 -0.4312 1.00000
319 -0.4291 1.00000
320 -0.4152 1.00000
321 -0.3717 1.00000
322 -0.3635 1.00000
323 -0.3372 1.00000
324 -0.3318 1.00000
325 -0.3097 1.00000
326 -0.3080 1.00000
327 -0.3018 1.00000
328 -0.2896 1.00001
329 -0.2852 1.00002
330 -0.2585 1.00046
331 -0.2494 1.00109
332 -0.2450 1.00161
333 -0.2404 1.00237
334 -0.2333 1.00412
335 -0.2260 1.00688
336 -0.2132 1.01488
337 -0.1351 0.68764
338 -0.1169 0.38568
339 -0.1118 0.30445
340 -0.1068 0.23048
341 -0.0593 -0.03489
342 -0.0544 -0.03222
343 -0.0478 -0.02677
344 -0.0423 -0.02176
345 -0.0398 -0.01947
346 -0.0320 -0.01316
347 -0.0072 -0.00239
348 -0.0050 -0.00199
349 0.1183 -0.00000
350 0.1430 -0.00000
351 0.1561 -0.00000
352 0.1802 -0.00000
353 0.1862 -0.00000
354 0.2076 -0.00000
355 0.2135 -0.00000
356 0.2272 -0.00000
357 0.2931 -0.00000
358 0.4257 -0.00000
359 0.5340 -0.00000
360 0.5544 -0.00000
361 0.5568 -0.00000
362 0.6683 -0.00000
363 0.6853 -0.00000
364 0.7389 -0.00000
365 0.7508 -0.00000
366 0.8051 -0.00000
367 1.3748 0.00000
368 1.4922 0.00000
369 1.4961 0.00000
370 1.5926 0.00000
371 1.6619 0.00000
372 1.7716 0.00000
373 1.7995 0.00000
374 1.8625 0.00000
375 1.8636 0.00000
376 1.9843 0.00000
377 2.0234 0.00000
378 2.1876 0.00000
379 2.1972 0.00000
380 2.3688 0.00000
381 2.3814 0.00000
382 2.8382 0.00000
383 2.8537 0.00000
384 2.8766 0.00000
385 2.9080 0.00000
386 3.0804 0.00000
387 3.1533 0.00000
388 3.4092 0.00000
389 3.4104 0.00000
390 3.4249 0.00000
391 3.4678 0.00000
392 3.8289 0.00000
393 3.8792 0.00000
394 3.9081 0.00000
395 4.0616 0.00000
396 4.0772 0.00000
397 4.1379 0.00000
398 4.1872 0.00000
399 4.2064 0.00000
400 4.3423 0.00000
401 4.3534 0.00000
402 4.8411 0.00000
403 5.1355 0.00000
404 5.1442 0.00000
405 5.1712 0.00000
406 5.2797 0.00000
407 5.3540 0.00000
408 5.3822 0.00000
409 5.4948 0.00000
410 5.5128 0.00000
411 5.5451 0.00000
412 5.5705 0.00000
413 5.5869 0.00000
414 5.6643 0.00000
415 5.8164 0.00000
416 5.8432 0.00000
417 5.8888 0.00000
418 5.9219 0.00000
419 6.0041 0.00000
420 6.0275 0.00000
421 6.0509 0.00000
422 6.0734 0.00000
423 6.0777 0.00000
424 6.0844 0.00000
425 6.1413 0.00000
426 6.1506 0.00000
427 6.1991 0.00000
428 6.3090 0.00000
429 6.3879 0.00000
430 6.4441 0.00000
431 6.4928 0.00000
432 6.6136 0.00000
433 6.7079 0.00000
434 6.7241 0.00000
435 6.7936 0.00000
436 6.8240 0.00000
437 6.8502 0.00000
438 6.8769 0.00000
439 6.9112 0.00000
440 6.9425 0.00000
441 6.9635 0.00000
442 7.0171 0.00000
443 7.0367 0.00000
444 7.1151 0.00000
445 7.1632 0.00000
446 7.2436 0.00000
447 8.3262 0.00000
448 8.4038 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -22.7653 1.00000
2 -20.7540 1.00000
3 -20.6136 1.00000
4 -19.7381 1.00000
5 -11.3624 1.00000
6 -9.4814 1.00000
7 -8.9947 1.00000
8 -8.7932 1.00000
9 -8.4273 1.00000
10 -8.1866 1.00000
11 -8.1851 1.00000
12 -8.1165 1.00000
13 -7.4828 1.00000
14 -7.2969 1.00000
15 -7.2954 1.00000
16 -7.1752 1.00000
17 -7.1340 1.00000
18 -6.9897 1.00000
19 -6.9680 1.00000
20 -6.9637 1.00000
21 -6.9560 1.00000
22 -6.9471 1.00000
23 -6.7814 1.00000
24 -6.7789 1.00000
25 -6.7258 1.00000
26 -6.6250 1.00000
27 -6.6232 1.00000
28 -6.5871 1.00000
29 -6.5585 1.00000
30 -6.5556 1.00000
31 -6.5524 1.00000
32 -6.4570 1.00000
33 -6.4527 1.00000
34 -6.4209 1.00000
35 -6.3430 1.00000
36 -6.3412 1.00000
37 -6.3342 1.00000
38 -6.2365 1.00000
39 -6.2270 1.00000
40 -6.2227 1.00000
41 -6.1980 1.00000
42 -6.1951 1.00000
43 -6.1717 1.00000
44 -6.0868 1.00000
45 -6.0848 1.00000
46 -6.0638 1.00000
47 -6.0218 1.00000
48 -5.9881 1.00000
49 -5.9754 1.00000
50 -5.9085 1.00000
51 -5.9081 1.00000
52 -5.8879 1.00000
53 -5.8806 1.00000
54 -5.8656 1.00000
55 -5.8601 1.00000
56 -5.8383 1.00000
57 -5.8317 1.00000
58 -5.8232 1.00000
59 -5.8183 1.00000
60 -5.8170 1.00000
61 -5.8078 1.00000
62 -5.8047 1.00000
63 -5.8019 1.00000
64 -5.7280 1.00000
65 -5.7268 1.00000
66 -5.6533 1.00000
67 -5.6505 1.00000
68 -5.5900 1.00000
69 -5.5659 1.00000
70 -5.5537 1.00000
71 -5.4843 1.00000
72 -5.4725 1.00000
73 -5.4661 1.00000
74 -5.4609 1.00000
75 -5.3972 1.00000
76 -5.3940 1.00000
77 -5.2932 1.00000
78 -5.2717 1.00000
79 -5.2436 1.00000
80 -5.1669 1.00000
81 -5.1363 1.00000
82 -5.0978 1.00000
83 -5.0888 1.00000
84 -5.0606 1.00000
85 -5.0397 1.00000
86 -5.0058 1.00000
87 -4.9708 1.00000
88 -4.9425 1.00000
89 -4.9265 1.00000
90 -4.9199 1.00000
91 -4.8965 1.00000
92 -4.8787 1.00000
93 -4.8624 1.00000
94 -4.8451 1.00000
95 -4.8195 1.00000
96 -4.7971 1.00000
97 -4.7510 1.00000
98 -4.7407 1.00000
99 -4.6925 1.00000
100 -4.6755 1.00000
101 -4.6427 1.00000
102 -4.6402 1.00000
103 -4.6206 1.00000
104 -4.6115 1.00000
105 -4.5957 1.00000
106 -4.5725 1.00000
107 -4.5628 1.00000
108 -4.4949 1.00000
109 -4.4874 1.00000
110 -4.4594 1.00000
111 -4.4579 1.00000
112 -4.4262 1.00000
113 -4.4091 1.00000
114 -4.3752 1.00000
115 -4.3717 1.00000
116 -4.3389 1.00000
117 -4.2411 1.00000
118 -4.2369 1.00000
119 -4.2351 1.00000
120 -4.1947 1.00000
121 -4.1864 1.00000
122 -4.1290 1.00000
123 -4.1181 1.00000
124 -4.0583 1.00000
125 -4.0400 1.00000
126 -4.0305 1.00000
127 -4.0206 1.00000
128 -4.0038 1.00000
129 -3.9925 1.00000
130 -3.9523 1.00000
131 -3.9287 1.00000
132 -3.9231 1.00000
133 -3.9131 1.00000
134 -3.9082 1.00000
135 -3.8896 1.00000
136 -3.8613 1.00000
137 -3.8526 1.00000
138 -3.8438 1.00000
139 -3.8346 1.00000
140 -3.8110 1.00000
141 -3.8068 1.00000
142 -3.7886 1.00000
143 -3.7608 1.00000
144 -3.7485 1.00000
145 -3.7087 1.00000
146 -3.6432 1.00000
147 -3.6289 1.00000
148 -3.6233 1.00000
149 -3.6187 1.00000
150 -3.6137 1.00000
151 -3.6055 1.00000
152 -3.5841 1.00000
153 -3.5532 1.00000
154 -3.5354 1.00000
155 -3.5262 1.00000
156 -3.5054 1.00000
157 -3.5022 1.00000
158 -3.4970 1.00000
159 -3.4734 1.00000
160 -3.4606 1.00000
161 -3.4469 1.00000
162 -3.4270 1.00000
163 -3.4193 1.00000
164 -3.4118 1.00000
165 -3.4051 1.00000
166 -3.3893 1.00000
167 -3.3741 1.00000
168 -3.3691 1.00000
169 -3.3531 1.00000
170 -3.3493 1.00000
171 -3.2983 1.00000
172 -3.2879 1.00000
173 -3.2766 1.00000
174 -3.2700 1.00000
175 -3.2648 1.00000
176 -3.2448 1.00000
177 -3.2373 1.00000
178 -3.2284 1.00000
179 -3.2154 1.00000
180 -3.2047 1.00000
181 -3.1961 1.00000
182 -3.1454 1.00000
183 -3.1348 1.00000
184 -3.1292 1.00000
185 -3.1123 1.00000
186 -3.0972 1.00000
187 -3.0916 1.00000
188 -3.0773 1.00000
189 -3.0591 1.00000
190 -3.0551 1.00000
191 -3.0518 1.00000
192 -3.0358 1.00000
193 -3.0318 1.00000
194 -3.0280 1.00000
195 -3.0224 1.00000
196 -3.0128 1.00000
197 -2.9845 1.00000
198 -2.9529 1.00000
199 -2.9436 1.00000
200 -2.8581 1.00000
201 -2.8506 1.00000
202 -2.8313 1.00000
203 -2.7728 1.00000
204 -2.7607 1.00000
205 -2.7529 1.00000
206 -2.7501 1.00000
207 -2.7371 1.00000
208 -2.7265 1.00000
209 -2.6854 1.00000
210 -2.6465 1.00000
211 -2.6408 1.00000
212 -2.6300 1.00000
213 -2.6237 1.00000
214 -2.5822 1.00000
215 -2.5343 1.00000
216 -2.4704 1.00000
217 -2.4631 1.00000
218 -2.4565 1.00000
219 -2.4500 1.00000
220 -2.4167 1.00000
221 -2.3987 1.00000
222 -2.2994 1.00000
223 -2.2970 1.00000
224 -2.2933 1.00000
225 -2.2910 1.00000
226 -2.2838 1.00000
227 -2.2784 1.00000
228 -2.2708 1.00000
229 -2.2686 1.00000
230 -2.2591 1.00000
231 -2.2336 1.00000
232 -2.2253 1.00000
233 -2.2156 1.00000
234 -2.1841 1.00000
235 -2.1781 1.00000
236 -2.1634 1.00000
237 -2.1579 1.00000
238 -2.0928 1.00000
239 -2.0831 1.00000
240 -2.0676 1.00000
241 -2.0546 1.00000
242 -2.0282 1.00000
243 -2.0097 1.00000
244 -1.9915 1.00000
245 -1.9224 1.00000
246 -1.9072 1.00000
247 -1.8721 1.00000
248 -1.8693 1.00000
249 -1.8353 1.00000
250 -1.8245 1.00000
251 -1.8189 1.00000
252 -1.8050 1.00000
253 -1.7250 1.00000
254 -1.7175 1.00000
255 -1.6925 1.00000
256 -1.6862 1.00000
257 -1.6231 1.00000
258 -1.6204 1.00000
259 -1.5344 1.00000
260 -1.5241 1.00000
261 -1.5201 1.00000
262 -1.4913 1.00000
263 -1.4896 1.00000
264 -1.4736 1.00000
265 -1.4641 1.00000
266 -1.4287 1.00000
267 -1.4059 1.00000
268 -1.3415 1.00000
269 -1.3237 1.00000
270 -1.3140 1.00000
271 -1.3074 1.00000
272 -1.3016 1.00000
273 -1.2935 1.00000
274 -1.2533 1.00000
275 -1.2506 1.00000
276 -1.2341 1.00000
277 -1.2246 1.00000
278 -1.2209 1.00000
279 -1.2088 1.00000
280 -1.2072 1.00000
281 -1.1819 1.00000
282 -1.1784 1.00000
283 -1.1616 1.00000
284 -1.1457 1.00000
285 -1.1203 1.00000
286 -1.1059 1.00000
287 -1.0903 1.00000
288 -1.0715 1.00000
289 -1.0532 1.00000
290 -1.0179 1.00000
291 -1.0154 1.00000
292 -0.9683 1.00000
293 -0.9575 1.00000
294 -0.9541 1.00000
295 -0.9481 1.00000
296 -0.9398 1.00000
297 -0.9217 1.00000
298 -0.7906 1.00000
299 -0.7854 1.00000
300 -0.7689 1.00000
301 -0.7413 1.00000
302 -0.7334 1.00000
303 -0.7258 1.00000
304 -0.6843 1.00000
305 -0.6814 1.00000
306 -0.6662 1.00000
307 -0.6269 1.00000
308 -0.6147 1.00000
309 -0.5938 1.00000
310 -0.5633 1.00000
311 -0.5515 1.00000
312 -0.5493 1.00000
313 -0.5299 1.00000
314 -0.4996 1.00000
315 -0.4871 1.00000
316 -0.4852 1.00000
317 -0.4424 1.00000
318 -0.4330 1.00000
319 -0.4283 1.00000
320 -0.4175 1.00000
321 -0.3750 1.00000
322 -0.3630 1.00000
323 -0.3333 1.00000
324 -0.3308 1.00000
325 -0.3143 1.00000
326 -0.3082 1.00000
327 -0.3019 1.00000
328 -0.2957 1.00001
329 -0.2868 1.00002
330 -0.2557 1.00061
331 -0.2491 1.00112
332 -0.2421 1.00205
333 -0.2395 1.00254
334 -0.2301 1.00518
335 -0.2182 1.01126
336 -0.2125 1.01543
337 -0.1278 0.56876
338 -0.1122 0.31056
339 -0.1096 0.27111
340 -0.1021 0.16884
341 -0.0540 -0.03193
342 -0.0497 -0.02854
343 -0.0417 -0.02121
344 -0.0389 -0.01867
345 -0.0371 -0.01711
346 -0.0354 -0.01575
347 -0.0067 -0.00229
348 -0.0051 -0.00201
349 0.1252 -0.00000
350 0.1450 -0.00000
351 0.1560 -0.00000
352 0.1748 -0.00000
353 0.1751 -0.00000
354 0.2053 -0.00000
355 0.2099 -0.00000
356 0.2272 -0.00000
357 0.2941 -0.00000
358 0.4213 -0.00000
359 0.5392 -0.00000
360 0.5546 -0.00000
361 0.5554 -0.00000
362 0.6666 -0.00000
363 0.6809 -0.00000
364 0.7413 -0.00000
365 0.7437 -0.00000
366 0.8020 -0.00000
367 1.3716 0.00000
368 1.4937 0.00000
369 1.5014 0.00000
370 1.5838 0.00000
371 1.6636 0.00000
372 1.7700 0.00000
373 1.7975 0.00000
374 1.8619 0.00000
375 1.8639 0.00000
376 1.9831 0.00000
377 2.0374 0.00000
378 2.1870 0.00000
379 2.1910 0.00000
380 2.3716 0.00000
381 2.3767 0.00000
382 2.8412 0.00000
383 2.8627 0.00000
384 2.8821 0.00000
385 2.8957 0.00000
386 3.0726 0.00000
387 3.1526 0.00000
388 3.4085 0.00000
389 3.4127 0.00000
390 3.4335 0.00000
391 3.4629 0.00000
392 3.8244 0.00000
393 3.8835 0.00000
394 3.9022 0.00000
395 4.0472 0.00000
396 4.0932 0.00000
397 4.1339 0.00000
398 4.1810 0.00000
399 4.1933 0.00000
400 4.3416 0.00000
401 4.3589 0.00000
402 4.8246 0.00000
403 5.1296 0.00000
404 5.1445 0.00000
405 5.2098 0.00000
406 5.2780 0.00000
407 5.3271 0.00000
408 5.3745 0.00000
409 5.4956 0.00000
410 5.5098 0.00000
411 5.5347 0.00000
412 5.5717 0.00000
413 5.5923 0.00000
414 5.7438 0.00000
415 5.8248 0.00000
416 5.8427 0.00000
417 5.8965 0.00000
418 5.9376 0.00000
419 5.9852 0.00000
420 6.0214 0.00000
421 6.0499 0.00000
422 6.0651 0.00000
423 6.0762 0.00000
424 6.0830 0.00000
425 6.0968 0.00000
426 6.1432 0.00000
427 6.1793 0.00000
428 6.2712 0.00000
429 6.3604 0.00000
430 6.4485 0.00000
431 6.5154 0.00000
432 6.6473 0.00000
433 6.6881 0.00000
434 6.7271 0.00000
435 6.7799 0.00000
436 6.8309 0.00000
437 6.8567 0.00000
438 6.8680 0.00000
439 6.8942 0.00000
440 6.9172 0.00000
441 6.9583 0.00000
442 7.0050 0.00000
443 7.0268 0.00000
444 7.0340 0.00000
445 7.1098 0.00000
446 7.1930 0.00000
447 7.2891 0.00000
448 8.2371 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -22.7653 1.00000
2 -20.7541 1.00000
3 -20.6137 1.00000
4 -19.7381 1.00000
5 -11.3624 1.00000
6 -9.0659 1.00000
7 -9.0163 1.00000
8 -9.0083 1.00000
9 -8.9392 1.00000
10 -8.4272 1.00000
11 -7.6797 1.00000
12 -7.6723 1.00000
13 -7.6673 1.00000
14 -7.3163 1.00000
15 -7.3136 1.00000
16 -7.3119 1.00000
17 -7.1210 1.00000
18 -6.8524 1.00000
19 -6.8458 1.00000
20 -6.8416 1.00000
21 -6.8360 1.00000
22 -6.8330 1.00000
23 -6.8314 1.00000
24 -6.5842 1.00000
25 -6.5673 1.00000
26 -6.5559 1.00000
27 -6.5469 1.00000
28 -6.5413 1.00000
29 -6.5393 1.00000
30 -6.5273 1.00000
31 -6.4828 1.00000
32 -6.4800 1.00000
33 -6.4772 1.00000
34 -6.4745 1.00000
35 -6.4728 1.00000
36 -6.4708 1.00000
37 -6.3440 1.00000
38 -6.3392 1.00000
39 -6.3305 1.00000
40 -6.3297 1.00000
41 -6.3246 1.00000
42 -6.3207 1.00000
43 -6.2808 1.00000
44 -6.2767 1.00000
45 -6.2718 1.00000
46 -6.1659 1.00000
47 -6.0356 1.00000
48 -6.0336 1.00000
49 -6.0308 1.00000
50 -6.0293 1.00000
51 -6.0276 1.00000
52 -6.0254 1.00000
53 -5.9127 1.00000
54 -5.9058 1.00000
55 -5.9012 1.00000
56 -5.8518 1.00000
57 -5.8403 1.00000
58 -5.8348 1.00000
59 -5.8328 1.00000
60 -5.8296 1.00000
61 -5.8258 1.00000
62 -5.5603 1.00000
63 -5.5532 1.00000
64 -5.5487 1.00000
65 -5.5393 1.00000
66 -5.5334 1.00000
67 -5.5309 1.00000
68 -5.5270 1.00000
69 -5.5260 1.00000
70 -5.5176 1.00000
71 -5.5015 1.00000
72 -5.4898 1.00000
73 -5.4881 1.00000
74 -5.4110 1.00000
75 -5.3976 1.00000
76 -5.3921 1.00000
77 -5.3857 1.00000
78 -5.3838 1.00000
79 -5.3810 1.00000
80 -5.2878 1.00000
81 -5.2776 1.00000
82 -5.2613 1.00000
83 -5.1869 1.00000
84 -5.0732 1.00000
85 -5.0479 1.00000
86 -5.0418 1.00000
87 -4.9870 1.00000
88 -4.9186 1.00000
89 -4.9173 1.00000
90 -4.9127 1.00000
91 -4.9090 1.00000
92 -4.9036 1.00000
93 -4.8928 1.00000
94 -4.8864 1.00000
95 -4.8817 1.00000
96 -4.8754 1.00000
97 -4.8704 1.00000
98 -4.7798 1.00000
99 -4.7679 1.00000
100 -4.7656 1.00000
101 -4.7588 1.00000
102 -4.6565 1.00000
103 -4.5824 1.00000
104 -4.5771 1.00000
105 -4.5645 1.00000
106 -4.5600 1.00000
107 -4.5565 1.00000
108 -4.5488 1.00000
109 -4.5345 1.00000
110 -4.4224 1.00000
111 -4.4196 1.00000
112 -4.4158 1.00000
113 -4.3055 1.00000
114 -4.3023 1.00000
115 -4.2924 1.00000
116 -4.2043 1.00000
117 -4.2023 1.00000
118 -4.1930 1.00000
119 -4.1901 1.00000
120 -4.1865 1.00000
121 -4.1817 1.00000
122 -4.1753 1.00000
123 -4.1739 1.00000
124 -4.1695 1.00000
125 -4.1668 1.00000
126 -4.1631 1.00000
127 -4.1539 1.00000
128 -3.9591 1.00000
129 -3.9042 1.00000
130 -3.8956 1.00000
131 -3.8848 1.00000
132 -3.8761 1.00000
133 -3.8616 1.00000
134 -3.8580 1.00000
135 -3.8544 1.00000
136 -3.8479 1.00000
137 -3.8045 1.00000
138 -3.7991 1.00000
139 -3.7587 1.00000
140 -3.7323 1.00000
141 -3.7262 1.00000
142 -3.7195 1.00000
143 -3.7105 1.00000
144 -3.7087 1.00000
145 -3.6973 1.00000
146 -3.6597 1.00000
147 -3.6279 1.00000
148 -3.6188 1.00000
149 -3.6102 1.00000
150 -3.6086 1.00000
151 -3.6056 1.00000
152 -3.6004 1.00000
153 -3.5941 1.00000
154 -3.5777 1.00000
155 -3.5571 1.00000
156 -3.5472 1.00000
157 -3.5439 1.00000
158 -3.5334 1.00000
159 -3.5231 1.00000
160 -3.5105 1.00000
161 -3.4865 1.00000
162 -3.4754 1.00000
163 -3.4685 1.00000
164 -3.4260 1.00000
165 -3.4135 1.00000
166 -3.4054 1.00000
167 -3.3823 1.00000
168 -3.3502 1.00000
169 -3.3317 1.00000
170 -3.3293 1.00000
171 -3.3237 1.00000
172 -3.3202 1.00000
173 -3.3124 1.00000
174 -3.3093 1.00000
175 -3.3064 1.00000
176 -3.2959 1.00000
177 -3.2819 1.00000
178 -3.2723 1.00000
179 -3.2677 1.00000
180 -3.2455 1.00000
181 -3.2339 1.00000
182 -3.2301 1.00000
183 -3.2219 1.00000
184 -3.1838 1.00000
185 -3.1772 1.00000
186 -3.1679 1.00000
187 -3.1471 1.00000
188 -3.1423 1.00000
189 -3.1205 1.00000
190 -3.0779 1.00000
191 -3.0609 1.00000
192 -3.0244 1.00000
193 -3.0033 1.00000
194 -3.0001 1.00000
195 -2.9924 1.00000
196 -2.9843 1.00000
197 -2.8920 1.00000
198 -2.8871 1.00000
199 -2.8812 1.00000
200 -2.8733 1.00000
201 -2.8618 1.00000
202 -2.8459 1.00000
203 -2.8162 1.00000
204 -2.8054 1.00000
205 -2.7816 1.00000
206 -2.7255 1.00000
207 -2.7094 1.00000
208 -2.7021 1.00000
209 -2.6940 1.00000
210 -2.6054 1.00000
211 -2.5903 1.00000
212 -2.5769 1.00000
213 -2.5216 1.00000
214 -2.3325 1.00000
215 -2.3295 1.00000
216 -2.3161 1.00000
217 -2.2513 1.00000
218 -2.2434 1.00000
219 -2.2384 1.00000
220 -2.2371 1.00000
221 -2.2346 1.00000
222 -2.2301 1.00000
223 -2.2028 1.00000
224 -2.1982 1.00000
225 -2.1954 1.00000
226 -2.1532 1.00000
227 -2.1489 1.00000
228 -2.1365 1.00000
229 -2.1282 1.00000
230 -2.0990 1.00000
231 -2.0888 1.00000
232 -2.0863 1.00000
233 -2.0819 1.00000
234 -2.0803 1.00000
235 -2.0748 1.00000
236 -2.0588 1.00000
237 -2.0436 1.00000
238 -2.0401 1.00000
239 -1.9731 1.00000
240 -1.9683 1.00000
241 -1.9610 1.00000
242 -1.9560 1.00000
243 -1.9466 1.00000
244 -1.9436 1.00000
245 -1.9321 1.00000
246 -1.9047 1.00000
247 -1.8496 1.00000
248 -1.8247 1.00000
249 -1.8193 1.00000
250 -1.8160 1.00000
251 -1.8094 1.00000
252 -1.7966 1.00000
253 -1.7898 1.00000
254 -1.7872 1.00000
255 -1.7740 1.00000
256 -1.7625 1.00000
257 -1.7450 1.00000
258 -1.7245 1.00000
259 -1.7202 1.00000
260 -1.7162 1.00000
261 -1.6796 1.00000
262 -1.4964 1.00000
263 -1.4745 1.00000
264 -1.4133 1.00000
265 -1.3819 1.00000
266 -1.3696 1.00000
267 -1.3604 1.00000
268 -1.3213 1.00000
269 -1.3171 1.00000
270 -1.3125 1.00000
271 -1.3088 1.00000
272 -1.3007 1.00000
273 -1.2886 1.00000
274 -1.2112 1.00000
275 -1.2020 1.00000
276 -1.1923 1.00000
277 -1.1127 1.00000
278 -1.1040 1.00000
279 -1.1019 1.00000
280 -1.0990 1.00000
281 -1.0961 1.00000
282 -1.0932 1.00000
283 -1.0828 1.00000
284 -1.0656 1.00000
285 -1.0396 1.00000
286 -0.9778 1.00000
287 -0.9672 1.00000
288 -0.9484 1.00000
289 -0.9453 1.00000
290 -0.9439 1.00000
291 -0.9387 1.00000
292 -0.9341 1.00000
293 -0.9292 1.00000
294 -0.9254 1.00000
295 -0.9211 1.00000
296 -0.9113 1.00000
297 -0.9036 1.00000
298 -0.8990 1.00000
299 -0.8937 1.00000
300 -0.8885 1.00000
301 -0.8359 1.00000
302 -0.8132 1.00000
303 -0.7828 1.00000
304 -0.7271 1.00000
305 -0.6494 1.00000
306 -0.6441 1.00000
307 -0.6403 1.00000
308 -0.6354 1.00000
309 -0.6282 1.00000
310 -0.6219 1.00000
311 -0.5333 1.00000
312 -0.5296 1.00000
313 -0.5253 1.00000
314 -0.4580 1.00000
315 -0.4538 1.00000
316 -0.4517 1.00000
317 -0.4501 1.00000
318 -0.4410 1.00000
319 -0.4328 1.00000
320 -0.4212 1.00000
321 -0.4159 1.00000
322 -0.4079 1.00000
323 -0.3652 1.00000
324 -0.3522 1.00000
325 -0.3507 1.00000
326 -0.3472 1.00000
327 -0.3449 1.00000
328 -0.3437 1.00000
329 -0.3081 1.00000
330 -0.3026 1.00000
331 -0.2998 1.00000
332 -0.2949 1.00001
333 -0.2909 1.00001
334 -0.2898 1.00001
335 -0.2841 1.00003
336 -0.2826 1.00003
337 -0.2767 1.00007
338 -0.2725 1.00011
339 -0.2658 1.00022
340 -0.2547 1.00067
341 -0.2501 1.00103
342 -0.2308 1.00493
343 -0.1892 1.03449
344 -0.0127 -0.00369
345 -0.0086 -0.00267
346 -0.0039 -0.00182
347 -0.0010 -0.00141
348 0.0040 -0.00090
349 0.0086 -0.00058
350 0.0398 -0.00002
351 0.0451 -0.00001
352 0.0494 -0.00001
353 0.2683 -0.00000
354 0.3306 -0.00000
355 0.3332 -0.00000
356 0.3408 -0.00000
357 0.3431 -0.00000
358 0.3469 -0.00000
359 0.3518 -0.00000
360 0.5603 -0.00000
361 0.5651 -0.00000
362 0.5694 -0.00000
363 0.5727 -0.00000
364 0.5755 -0.00000
365 0.5782 -0.00000
366 0.6805 -0.00000
367 0.7142 -0.00000
368 0.7219 -0.00000
369 1.1067 -0.00000
370 1.1204 -0.00000
371 1.2022 -0.00000
372 1.5858 0.00000
373 1.6092 0.00000
374 1.6150 0.00000
375 1.6242 0.00000
376 1.6583 0.00000
377 1.6920 0.00000
378 2.6509 0.00000
379 2.6616 0.00000
380 2.7084 0.00000
381 2.7728 0.00000
382 2.8106 0.00000
383 2.8611 0.00000
384 3.1795 0.00000
385 3.1834 0.00000
386 3.1890 0.00000
387 3.6508 0.00000
388 3.6568 0.00000
389 3.6637 0.00000
390 3.8142 0.00000
391 3.8559 0.00000
392 3.8917 0.00000
393 3.9013 0.00000
394 3.9137 0.00000
395 3.9367 0.00000
396 3.9848 0.00000
397 4.1197 0.00000
398 4.1315 0.00000
399 4.1560 0.00000
400 4.5265 0.00000
401 4.5313 0.00000
402 4.5504 0.00000
403 4.7830 0.00000
404 4.8228 0.00000
405 4.8341 0.00000
406 4.8740 0.00000
407 5.1733 0.00000
408 5.2839 0.00000
409 5.3924 0.00000
410 5.4153 0.00000
411 5.4604 0.00000
412 5.5710 0.00000
413 5.6161 0.00000
414 5.8012 0.00000
415 5.8194 0.00000
416 5.8672 0.00000
417 5.9019 0.00000
418 5.9620 0.00000
419 5.9814 0.00000
420 6.0518 0.00000
421 6.0781 0.00000
422 6.1187 0.00000
423 6.1429 0.00000
424 6.1585 0.00000
425 6.2210 0.00000
426 6.4243 0.00000
427 6.4487 0.00000
428 6.4895 0.00000
429 6.5187 0.00000
430 6.5407 0.00000
431 6.5653 0.00000
432 6.5709 0.00000
433 6.6072 0.00000
434 6.6322 0.00000
435 6.6811 0.00000
436 6.7242 0.00000
437 6.7402 0.00000
438 6.9030 0.00000
439 7.0030 0.00000
440 7.0803 0.00000
441 7.0948 0.00000
442 7.2577 0.00000
443 7.3906 0.00000
444 7.4643 0.00000
445 7.5330 0.00000
446 7.6313 0.00000
447 7.7696 0.00000
448 8.0784 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
-6.657 0.000 0.000 -0.012 -0.000 -6.755 0.000 0.000
0.000 -6.538 -0.001 0.000 -0.011 0.000 -6.639 -0.001
0.000 -0.001 -6.531 0.000 0.000 0.000 -0.001 -6.632
-0.012 0.000 0.000 -6.540 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.657 -0.000 -0.010 0.000
-6.755 0.000 0.000 -0.012 -0.000 -6.837 0.000 0.000
0.000 -6.639 -0.001 0.000 -0.010 0.000 -6.724 -0.001
0.000 -0.001 -6.632 0.000 0.000 0.000 -0.001 -6.718
-0.012 0.000 0.000 -6.641 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.755 -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
-6.657 0.000 0.000 -0.012 -0.000 -6.755 0.000 0.000
0.000 -6.538 -0.001 0.000 -0.011 0.000 -6.639 -0.001
0.000 -0.001 -6.531 0.000 0.000 0.000 -0.001 -6.632
-0.012 0.000 0.000 -6.540 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.657 -0.000 -0.010 0.000
-6.755 0.000 0.000 -0.012 -0.000 -6.837 0.000 0.000
0.000 -6.639 -0.001 0.000 -0.010 0.000 -6.724 -0.001
0.000 -0.001 -6.632 0.000 0.000 0.000 -0.001 -6.718
-0.012 0.000 0.000 -6.641 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.755 -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
3.143 -0.001 0.004 -0.230 -0.002 -2.111 0.001 -0.003 0.050 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000
-0.001 4.048 -0.013 0.003 -0.223 0.001 -2.230 0.006 -0.001 0.054 -0.008 0.002 -0.264 -0.001 -0.001 0.015
0.004 -0.013 4.328 0.009 -0.012 -0.003 0.006 -2.750 -0.005 0.009 0.861 -0.143 0.000 -0.325 -0.000 0.000
-0.230 0.003 0.009 4.014 0.001 0.058 -0.001 -0.005 -2.213 -0.000 0.005 -0.001 0.000 -0.000 -0.264 -0.000
-0.002 -0.223 -0.012 0.001 3.147 0.001 0.045 0.009 -0.000 -2.116 -0.005 0.000 -0.050 0.001 0.000 0.003
-2.111 0.001 -0.003 0.058 0.001 2.710 -0.001 0.001 0.071 -0.001 -0.001 0.000 -0.000 0.000 0.051 0.000
0.001 -2.230 0.006 -0.001 0.045 -0.001 2.246 -0.000 -0.001 0.073 0.006 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.006 -2.750 -0.005 0.009 0.001 -0.000 2.946 0.003 -0.006 -0.749 0.099 -0.000 0.379 0.000 0.000
0.050 -0.001 -0.005 -2.213 -0.000 0.071 -0.001 0.003 2.240 -0.001 -0.003 0.001 -0.000 -0.000 0.251 0.000
0.001 0.054 0.009 -0.000 -2.116 -0.001 0.073 -0.006 -0.001 2.716 0.004 -0.000 0.049 -0.000 -0.001 -0.003
0.001 -0.008 0.861 0.005 -0.005 -0.001 0.006 -0.749 -0.003 0.004 2.316 -0.469 0.002 0.188 -0.001 -0.000
-0.000 0.002 -0.143 -0.001 0.000 0.000 -0.001 0.099 0.001 -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 0.002 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.325 -0.000 0.001 0.000 0.002 0.379 -0.000 -0.000 0.188 -0.068 0.000 0.154 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.000 0.051 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) -37.70811
E6 (eV) : -19.9391
E8 (eV) : -17.7690
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388896.92440388178.74055************ -474.79518 -153.83628 53.44229
Hartree399187.99490398627.45047************ -308.12276 -144.12200 60.73775
E(xc) -2989.69446 -2990.18646 -3008.59446 -0.73104 -0.11434 -0.01520
Local ************************806135.45975 761.97029 293.03084 -121.21676
n-local 307.86858 306.71964 242.96962 -0.15523 0.87227 0.21362
augment 3335.61795 3335.98701 3450.89053 0.92165 -0.40570 0.14656
Kinetic 9852.24970 9847.66059 10170.08249 24.30414 0.66763 7.97692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.67830 -39.60430 -26.70531 0.01779 0.01616 -0.01457
-------------------------------------------------------------------------------------
Total -72.05108 -70.43187 1.11731 3.40966 -3.89142 1.27059
in kB -37.32657 -36.48773 0.57883 1.76640 -2.01598 0.65824
external pressure = -24.41 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
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.670E+00 0.264E+00 0.287E+04 0.658E+00 -.230E+00 -.287E+04 0.153E-01 -.370E-01 -.101E+01 -.250E-04 -.882E-04 -.358E-02
0.350E+00 -.997E+00 0.287E+04 -.338E+00 0.990E+00 -.287E+04 -.110E-01 0.356E-02 -.993E+00 0.125E-03 0.875E-03 -.317E-02
0.851E-01 -.612E+00 0.287E+04 -.630E-01 0.625E+00 -.287E+04 -.232E-01 -.152E-01 -.103E+01 0.147E-03 -.114E-03 -.337E-02
0.994E+00 -.196E+01 0.287E+04 -.987E+00 0.196E+01 -.287E+04 -.666E-02 -.499E-02 -.103E+01 0.420E-03 0.708E-03 -.338E-02
0.629E+00 0.176E+01 0.287E+04 -.639E+00 -.174E+01 -.287E+04 0.156E-01 -.242E-01 -.104E+01 0.278E-03 -.686E-03 -.325E-02
0.340E+00 0.999E+00 0.287E+04 -.333E+00 -.988E+00 -.286E+04 -.580E-02 -.134E-01 -.109E+01 0.207E-03 0.447E-03 -.325E-02
-.799E+00 0.234E+01 0.287E+04 0.801E+00 -.231E+01 -.287E+04 -.331E-02 -.348E-01 -.106E+01 0.381E-04 -.566E-03 -.321E-02
0.134E+01 0.366E+00 0.287E+04 -.133E+01 -.373E+00 -.287E+04 -.716E-02 0.871E-02 -.106E+01 0.434E-03 0.368E-03 -.280E-02
-.236E+00 -.203E+01 0.287E+04 0.232E+00 0.203E+01 -.286E+04 0.822E-02 -.414E-02 -.102E+01 -.152E-03 0.627E-03 -.354E-02
-.253E-01 -.892E+00 0.287E+04 -.192E-03 0.915E+00 -.287E+04 0.293E-01 -.249E-01 -.102E+01 -.104E-03 -.513E-03 -.355E-02
-.129E+01 -.101E+01 0.287E+04 0.127E+01 0.100E+01 -.287E+04 0.222E-01 0.473E-02 -.990E+00 -.394E-03 0.780E-03 -.331E-02
0.464E+00 -.140E+01 0.288E+04 -.466E+00 0.142E+01 -.288E+04 0.461E-02 -.264E-01 -.103E+01 -.197E-04 -.549E-03 -.339E-02
-.132E+01 0.102E+01 0.287E+04 0.132E+01 -.103E+01 -.287E+04 0.485E-03 0.146E-01 -.106E+01 -.360E-03 0.305E-03 -.296E-02
-.627E+00 0.153E+01 0.287E+04 0.637E+00 -.151E+01 -.287E+04 -.104E-01 -.188E-01 -.104E+01 -.287E-03 -.847E-03 -.282E-02
-.401E+00 0.857E+00 0.287E+04 0.404E+00 -.868E+00 -.287E+04 -.115E-02 0.901E-02 -.990E+00 -.282E-03 0.263E-03 -.259E-02
0.903E+00 0.969E+00 0.288E+04 -.908E+00 -.954E+00 -.287E+04 0.697E-02 -.123E-01 -.103E+01 -.281E-04 -.986E-03 -.284E-02
0.297E+00 -.209E+01 0.106E+04 -.304E+00 0.210E+01 -.106E+04 0.988E-02 -.173E-01 -.372E+00 -.220E-03 0.425E-03 -.101E-01
-.215E+01 0.540E+00 0.107E+04 0.216E+01 -.508E+00 -.107E+04 -.227E-02 -.342E-01 -.429E+00 -.799E-04 -.824E-03 -.103E-01
-.265E+01 -.289E+01 0.107E+04 0.266E+01 0.292E+01 -.107E+04 -.718E-02 -.297E-01 -.376E+00 -.140E-03 0.530E-03 -.991E-02
0.378E+01 0.831E+00 0.107E+04 -.378E+01 -.793E+00 -.107E+04 -.294E-02 -.374E-01 -.326E+00 0.576E-03 -.139E-02 -.100E-01
-.177E+00 0.125E+01 0.106E+04 0.180E+00 -.126E+01 -.106E+04 -.186E-03 0.109E-01 -.385E+00 -.258E-03 0.149E-02 -.962E-02
0.325E+01 0.428E+01 0.106E+04 -.318E+01 -.427E+01 -.106E+04 -.679E-01 -.791E-02 -.428E+00 0.463E-03 -.192E-03 -.954E-02
0.445E+00 -.199E+01 0.106E+04 -.419E+00 0.200E+01 -.106E+04 -.308E-01 -.145E-01 -.360E+00 0.649E-03 0.112E-02 -.975E-02
0.101E+01 0.248E+01 0.106E+04 -.943E+00 -.246E+01 -.106E+04 -.697E-01 -.615E-02 -.445E+00 0.750E-03 -.149E-03 -.100E-01
-.345E+01 0.549E+00 0.108E+04 0.343E+01 -.508E+00 -.108E+04 0.152E-01 -.411E-01 -.386E+00 -.508E-03 -.104E-02 -.955E-02
-.468E+00 -.571E+01 0.107E+04 0.467E+00 0.570E+01 -.107E+04 0.339E-02 0.540E-02 -.344E+00 0.250E-03 -.153E-03 -.963E-02
0.175E+01 0.781E+00 0.108E+04 -.175E+01 -.782E+00 -.108E+04 0.205E-02 0.692E-02 -.325E+00 0.102E-04 -.157E-02 -.940E-02
0.265E+01 -.506E+01 0.107E+04 -.266E+01 0.505E+01 -.107E+04 0.123E-01 0.999E-02 -.352E+00 0.109E-03 -.287E-03 -.981E-02
-.294E+01 0.382E+01 0.106E+04 0.292E+01 -.383E+01 -.106E+04 0.188E-01 0.928E-02 -.400E+00 -.549E-03 0.284E-04 -.977E-02
-.207E+00 0.571E+00 0.106E+04 0.184E+00 -.591E+00 -.106E+04 0.291E-01 0.190E-01 -.421E+00 -.653E-03 0.124E-02 -.970E-02
-.809E+00 0.553E+01 0.106E+04 0.769E+00 -.554E+01 -.106E+04 0.443E-01 0.107E-01 -.413E+00 -.665E-03 -.684E-04 -.923E-02
0.160E-01 -.285E+01 0.105E+04 -.169E-01 0.276E+01 -.105E+04 0.161E-02 0.894E-01 -.501E+00 0.261E-03 0.845E-03 -.985E-02
0.958E+01 0.175E+02 -.748E+03 -.954E+01 -.175E+02 0.748E+03 -.379E-01 0.148E-02 0.268E+00 0.237E-03 -.787E-03 -.998E-02
0.149E+02 -.558E+01 -.734E+03 -.149E+02 0.557E+01 0.734E+03 0.182E-01 0.132E-01 0.380E+00 0.722E-03 -.125E-02 -.977E-02
0.973E+01 0.949E+01 -.769E+03 -.975E+01 -.948E+01 0.769E+03 0.250E-01 -.132E-02 0.374E+00 0.113E-02 -.869E-03 -.103E-01
0.224E+01 -.394E+01 -.766E+03 -.227E+01 0.391E+01 0.766E+03 0.320E-01 0.321E-01 0.414E+00 0.276E-03 -.507E-03 -.994E-02
0.237E+01 0.140E+02 -.780E+03 -.235E+01 -.141E+02 0.780E+03 -.969E-02 0.208E-01 0.376E+00 -.554E-03 0.130E-02 -.973E-02
-.411E+01 -.571E+01 -.783E+03 0.411E+01 0.570E+01 0.782E+03 0.518E-02 0.697E-02 0.404E+00 -.289E-03 0.136E-02 -.969E-02
0.270E+01 0.629E+01 -.783E+03 -.271E+01 -.631E+01 0.783E+03 0.275E-02 0.227E-01 0.387E+00 0.573E-03 0.983E-03 -.101E-01
0.684E+01 -.613E+01 -.774E+03 -.683E+01 0.620E+01 0.774E+03 -.174E-01 -.659E-01 0.407E+00 -.121E-03 0.897E-03 -.953E-02
-.161E+02 -.769E+01 -.746E+03 0.161E+02 0.768E+01 0.745E+03 -.415E-02 0.128E-01 0.368E+00 -.807E-03 -.465E-03 -.971E-02
-.835E+01 0.147E+02 -.742E+03 0.843E+01 -.147E+02 0.741E+03 -.916E-01 0.183E-01 0.416E+00 -.111E-02 -.607E-03 -.975E-02
-.161E+01 -.870E+01 -.718E+03 0.161E+01 0.871E+01 0.718E+03 -.824E-02 -.164E-01 0.276E+00 -.191E-03 -.120E-02 -.956E-02
-.982E+01 0.574E+01 -.771E+03 0.984E+01 -.583E+01 0.770E+03 -.175E-01 0.103E+00 0.436E+00 -.258E-03 -.706E-03 -.101E-01
-.645E+01 -.160E+02 -.755E+03 0.644E+01 0.161E+02 0.755E+03 0.971E-02 -.966E-01 0.469E+00 0.137E-03 0.575E-03 -.965E-02
-.166E+01 -.133E+01 -.788E+03 0.164E+01 0.134E+01 0.787E+03 0.158E-01 -.195E-02 0.367E+00 0.624E-03 0.424E-03 -.997E-02
0.390E+01 -.189E+02 -.772E+03 -.391E+01 0.189E+02 0.772E+03 0.867E-02 0.604E-01 0.254E+00 0.276E-03 0.929E-04 -.943E-02
-.331E+01 0.646E+01 -.784E+03 0.332E+01 -.646E+01 0.784E+03 -.196E-01 0.190E-02 0.378E+00 -.642E-03 0.749E-03 -.961E-02
0.147E+02 0.581E+02 -.242E+04 -.149E+02 -.587E+02 0.242E+04 0.115E+00 0.654E+00 0.181E+01 -.193E-03 -.731E-03 -.362E-02
0.258E+02 0.596E+02 -.261E+04 -.258E+02 -.598E+02 0.260E+04 0.834E-02 0.202E+00 0.950E+00 0.375E-03 0.481E-03 -.376E-02
0.677E+02 0.556E+02 -.250E+04 -.682E+02 -.564E+02 0.250E+04 0.536E+00 0.823E+00 0.224E+01 0.949E-03 -.750E-03 -.366E-02
-.113E+02 0.673E+02 -.258E+04 0.113E+02 -.674E+02 0.258E+04 -.261E-01 0.683E-01 0.877E+00 -.743E-03 0.424E-03 -.338E-02
0.211E+02 -.821E+02 -.246E+04 -.208E+02 0.830E+02 0.246E+04 -.343E+00 -.828E+00 0.212E+01 0.396E-03 -.592E-03 -.307E-02
0.107E+02 -.234E+02 -.262E+04 -.108E+02 0.235E+02 0.262E+04 0.627E-01 -.683E-01 0.858E+00 -.152E-03 0.496E-03 -.286E-02
0.510E+02 -.286E+02 -.257E+04 -.513E+02 0.288E+02 0.257E+04 0.373E+00 -.235E+00 0.118E+01 0.495E-03 0.364E-04 -.290E-02
0.843E+01 0.749E+01 -.264E+04 -.845E+01 -.746E+01 0.264E+04 0.182E-01 -.182E-01 0.949E+00 -.153E-03 0.119E-02 -.312E-02
0.119E+02 0.185E+02 -.264E+04 -.119E+02 -.187E+02 0.264E+04 0.509E-01 0.119E+00 0.943E+00 0.745E-03 -.133E-04 -.353E-02
-.844E+00 0.119E+02 -.262E+04 0.749E+00 -.119E+02 0.262E+04 0.882E-01 0.193E-01 0.970E+00 0.275E-03 -.585E-03 -.306E-02
-.270E+02 0.198E+02 -.263E+04 0.270E+02 -.199E+02 0.263E+04 0.980E-02 0.533E-01 0.919E+00 -.380E-03 -.801E-04 -.313E-02
-.795E+02 0.226E+02 -.252E+04 0.798E+02 -.228E+02 0.252E+04 -.269E+00 0.188E+00 0.820E+00 -.103E-02 -.540E-03 -.307E-02
-.121E+02 -.217E+02 -.263E+04 0.122E+02 0.217E+02 0.263E+04 -.431E-01 -.512E-01 0.920E+00 0.967E-04 0.672E-03 -.323E-02
-.429E+02 -.852E+02 -.247E+04 0.433E+02 0.854E+02 0.247E+04 -.331E+00 -.183E+00 0.175E+00 -.435E-03 -.327E-03 -.307E-02
-.664E+01 -.496E+02 -.262E+04 0.669E+01 0.497E+02 0.262E+04 -.505E-01 -.128E+00 0.897E+00 0.210E-03 0.172E-04 -.304E-02
-.349E+02 -.296E+02 -.261E+04 0.349E+02 0.296E+02 0.261E+04 -.408E-01 -.436E-01 0.926E+00 -.464E-03 0.309E-03 -.271E-02
-.339E+02 0.585E+02 -.264E+03 0.346E+02 -.596E+02 0.263E+03 -.177E+01 0.394E+01 0.497E-01 -.381E-04 -.157E-04 0.211E-03
-.419E+02 -.550E+02 -.259E+03 0.448E+02 0.588E+02 0.255E+03 -.281E+01 -.388E+01 0.488E+01 -.396E-04 -.536E-04 0.188E-03
-.346E+02 0.293E+02 -.312E+03 0.409E+02 -.323E+02 0.315E+03 -.666E+01 0.316E+01 -.250E+01 0.665E-04 -.439E-04 0.209E-03
0.179E+02 -.921E+02 -.329E+03 -.181E+02 0.994E+02 0.331E+03 0.416E-01 -.764E+01 -.243E+01 0.331E-04 -.381E-05 0.225E-03
-.343E+02 -.992E+02 -.171E+04 0.115E+02 0.102E+03 0.173E+04 0.237E+02 -.454E+01 -.219E+02 -.954E-04 -.257E-03 0.125E-02
0.166E+03 -.253E+01 -.182E+04 -.198E+03 -.200E+02 0.180E+04 0.324E+02 0.228E+02 0.197E+02 0.269E-03 -.247E-03 0.119E-02
-.211E+03 0.229E+03 -.161E+04 0.236E+03 -.253E+03 0.160E+04 -.262E+02 0.243E+02 0.148E+02 -.294E-03 0.136E-03 0.130E-02
0.243E+03 -.352E+02 -.162E+04 -.286E+03 0.446E+02 0.162E+04 0.445E+02 -.107E+02 0.454E+01 0.282E-03 -.128E-03 0.137E-02
-.127E+03 -.562E+02 -.171E+04 0.131E+03 0.620E+02 0.172E+04 -.307E+01 -.687E+01 -.119E+02 -.640E-04 -.587E-04 0.146E-02
-----------------------------------------------------------------------------------------------
-.601E+02 -.210E+02 -.558E+01 0.341E-12 -.121E-12 0.398E-10 0.601E+02 0.210E+02 0.599E+01 0.104E-03 -.635E-03 -.408E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00191 6.36636 0.01986 0.002912 -0.002961 -0.004975
9.61863 8.76672 0.01550 0.001640 -0.002159 0.006696
8.23262 6.36704 0.01960 -0.000929 -0.002479 -0.016748
6.84456 8.76731 0.02594 0.000273 -0.001575 -0.007675
12.38693 3.96478 0.02102 0.005675 -0.001901 -0.004183
11.00391 1.56247 0.03026 0.001364 -0.001453 0.000999
9.61811 3.96462 0.02264 -0.000564 -0.002712 -0.012758
2.68910 1.56528 0.02151 -0.001805 0.002369 0.002290
15.15980 8.76657 0.03040 0.003930 -0.002493 -0.001476
13.77179 6.36769 0.01650 0.003610 -0.001876 -0.002687
12.38720 8.76597 0.02221 0.003137 -0.001616 0.004839
5.45877 6.36679 0.01608 0.002336 -0.003319 -0.007988
8.23094 1.56227 0.02645 0.001894 0.000910 -0.002755
6.84686 3.96355 0.02010 -0.001377 0.000508 -0.007012
5.45995 1.56331 0.02608 0.001684 -0.001607 -0.004275
4.07330 3.96391 0.01719 0.001858 0.001441 -0.011653
12.38785 7.16150 2.31768 0.003216 -0.002970 -0.006104
11.00407 4.75800 2.31736 0.003183 -0.002120 -0.019991
9.61889 7.16446 2.31393 0.001388 -0.003790 -0.009873
13.77390 4.76051 2.30785 0.003833 -0.000707 -0.002071
11.00386 9.56083 2.32314 0.002341 0.001708 -0.002801
4.07839 2.36215 2.32105 -0.003986 0.001474 -0.016636
8.23536 9.56603 2.31455 -0.004556 0.001727 -0.011319
12.39380 2.35809 2.32210 -0.002187 0.009396 0.003518
8.23272 4.76030 2.31106 -0.004454 -0.000786 -0.010642
6.84377 7.16167 2.31231 0.002226 -0.001694 -0.005135
5.45915 4.75895 2.30686 0.000046 0.004157 -0.011394
15.16007 7.15945 2.31599 0.001810 -0.000461 -0.005498
9.61940 2.35572 2.32100 -0.003958 0.007227 -0.003384
13.77321 9.56087 2.32624 0.004712 -0.000516 -0.004709
6.84593 2.35922 2.32195 0.003992 0.003350 -0.009123
16.54736 9.55594 2.33363 0.001043 0.001357 -0.006144
5.46183 3.15350 4.57502 0.003513 0.002190 -0.008260
4.06922 5.55325 4.55327 0.001105 0.005741 0.003400
2.68517 3.15299 4.57509 0.002603 0.003994 0.004127
12.38444 5.55121 4.56914 0.003525 0.002024 -0.010141
6.84601 0.75632 4.58688 0.005019 0.005120 -0.004804
11.00241 7.95751 4.58100 0.002241 0.004113 -0.013042
4.07357 0.75935 4.58253 -0.000886 -0.003492 -0.008435
13.77420 7.96247 4.57647 -0.000274 -0.000777 -0.003159
9.62320 5.55380 4.56425 -0.002219 -0.004024 -0.014450
8.24134 3.15125 4.56954 -0.016861 0.006412 -0.004244
6.84684 5.55675 4.55340 -0.005896 -0.008664 -0.010995
11.00702 3.14553 4.57797 -0.005876 0.012546 -0.005452
8.23116 7.97324 4.56068 0.002556 0.006866 -0.020779
1.30119 0.75586 4.58666 -0.000212 0.000789 -0.013144
5.45961 7.95331 4.58780 0.002629 -0.001492 -0.012199
9.61926 0.75271 4.59021 -0.005738 0.006136 -0.005864
6.84742 3.93992 6.83960 -0.026213 0.006550 -0.036230
5.45513 1.54348 6.88637 0.011139 0.012233 -0.018571
4.05170 3.94338 6.84499 0.024893 -0.007092 -0.024798
8.23167 1.54801 6.88811 -0.000028 0.002796 -0.026910
5.45647 6.35239 6.84321 -0.008466 0.008719 -0.030384
15.15452 8.75462 6.89197 0.000717 0.002073 -0.012720
13.75521 6.36021 6.84215 -0.003740 0.003517 -0.004923
12.38518 8.75531 6.88695 0.000625 0.011284 -0.013873
2.68022 1.54614 6.88635 0.006011 0.003434 -0.018931
12.37975 3.95031 6.87821 -0.006111 0.004684 -0.017500
10.99996 1.54865 6.89308 -0.005342 0.008650 -0.025229
9.62696 3.94753 6.86868 0.032638 -0.006728 -0.114775
9.61758 8.75910 6.88129 -0.006749 -0.009591 -0.021588
8.24658 6.37602 6.81738 0.009012 0.054203 -0.119870
6.84699 8.75864 6.88539 0.000451 -0.009305 -0.022007
11.00319 6.35575 6.87875 -0.014631 -0.010097 -0.031747
8.24514 3.85704 9.47510 -1.080281 2.804654 -0.199005
8.16449 5.43118 8.70752 0.065149 -0.091569 0.213531
5.55368 4.85775 9.56461 -0.324150 0.219821 -0.096378
4.71317 6.17191 9.54366 -0.122059 -0.290671 -0.042363
7.75185 4.87599 9.43665 0.797917 -1.492501 -1.238155
4.69464 5.23783 9.23770 0.449234 0.232981 0.296158
8.66046 3.33808 10.84006 -2.149452 0.775272 2.757224
6.31703 4.62619 11.44849 1.699753 -1.249814 0.737738
7.77148 4.35552 11.65349 0.630167 -1.017410 -1.570587
-----------------------------------------------------------------------------------
total drift: -0.000240 0.000088 0.005103
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.6367878550 eV
energy without entropy= -453.6349301910 energy(sigma->0) = -453.63616863
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.213 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.202 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.214 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 0.375 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.201 7.791
16 0.375 0.214 7.202 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.835
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.274 7.195 7.835
25 0.366 0.274 7.197 7.837
26 0.365 0.273 7.198 7.837
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 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.194 7.835
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.271 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.199 7.838
42 0.366 0.274 7.198 7.837
43 0.366 0.275 7.198 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.841
46 0.365 0.273 7.198 7.836
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.369 0.215 7.216 7.799
50 0.374 0.213 7.205 7.793
51 0.366 0.212 7.210 7.788
52 0.375 0.214 7.203 7.793
53 0.365 0.216 7.210 7.790
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.800
56 0.376 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 7.792
60 0.376 0.216 7.212 7.803
61 0.376 0.216 7.201 7.793
62 0.384 0.227 7.221 7.832
63 0.375 0.214 7.205 7.793
64 0.375 0.215 7.203 7.793
65 0.991 0.583 0.290 1.864
66 1.161 0.677 0.332 2.170
67 1.139 0.629 0.339 2.107
68 1.168 0.617 0.345 2.130
69 0.151 0.631 0.000 0.782
70 0.148 0.637 0.000 0.785
71 0.156 0.615 0.000 0.771
72 0.156 0.618 0.000 0.774
73 0.533 0.665 0.083 1.282
--------------------------------------------------
tot 29.29 21.28 462.25 512.82
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): 6273.860
User time (sec): 4972.595
System time (sec): 1301.265
Elapsed time (sec): 6280.276
Maximum memory used (kb): 205236.
Average memory used (kb): N/A
Minor page faults: 653327
Major page faults: 8
Voluntary context switches: 3070