iterations/neb1_max2_image04_iter28_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 2024.09.29 18:15:17
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 12 2.77 7 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 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.79 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 24 2.77 27 2.77 18 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 30 2.77 37 2.77 17 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.76 44 2.76 23 2.77 20 2.77 22 2.77 46 2.77 18 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 2.76 41 2.77 18 2.77 31 2.77 27 2.77 26 2.77 42 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 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 20 2.77 40 2.77 27 2.77 26 2.77 17 2.77 30 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 32 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.77 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- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 49 2.78 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 22 2.77 44 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 44 2.77 34 2.77 38 2.77
55 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 40 2.77 19 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 18 2.76 36 2.76 25 2.77 19 2.77 42 2.77 62 2.77 38 2.77 43 2.77
44 2.78 45 2.78 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 43 2.78
33 2.78 49 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 42 2.77 48 2.77 35 2.77 36 2.77 41 2.78
18 2.78 60 2.79 58 2.79 59 2.81
45 0.328 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.77
43 2.78 41 2.78 61 2.81 63 2.81
46 0.078 0.079 0.158- 32 2.76 45 2.76 44 2.76 35 2.77 48 2.77 24 2.77 39 2.77 47 2.78
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 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.78 42 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.411 0.235- 57 2.76 35 2.76 58 2.77 50 2.78 33 2.78 53 2.78 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.77 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.78 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.77 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 0.235- 64 2.75 56 2.76 54 2.77 40 2.77 58 2.77 36 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 52 2.77 61 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.76 51 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.77 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.236- 58 2.76 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 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 2.81
62 0.412 0.663 0.235- 66 2.20 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.560 0.384 0.336- 71 1.07 69 1.56 73 1.82 66 2.04
66 0.461 0.573 0.305- 69 1.07 65 2.04 62 2.20
67 0.247 0.509 0.329- 70 1.00 68 1.55
68 0.102 0.643 0.329- 70 0.99 67 1.55
69 0.422 0.520 0.325- 66 1.07 65 1.56
70 0.150 0.546 0.318- 68 0.99 67 1.00
71 0.597 0.338 0.369- 65 1.07
72 0.349 0.460 0.398-
73 0.466 0.480 0.387- 65 1.82
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660871120 0.662993620 0.000660830
0.411110000 0.913019740 0.000556580
0.410991510 0.663107040 0.000579870
0.160827310 0.913078350 0.000850250
0.910892570 0.412900130 0.000709400
0.911189890 0.162725820 0.001043790
0.661071130 0.412882570 0.000709870
0.160989550 0.163103290 0.000719400
0.910927680 0.913002150 0.001039850
0.910663130 0.663146110 0.000547350
0.660852580 0.912966490 0.000796780
0.160893920 0.663036060 0.000501880
0.661057620 0.162743520 0.000894660
0.411133820 0.412819600 0.000656980
0.411103160 0.162785730 0.000857900
0.161007430 0.412865140 0.000521420
0.744464820 0.745831250 0.079740080
0.744743080 0.495534920 0.079695530
0.494456910 0.746168490 0.079616500
0.994550250 0.495812050 0.079446020
0.494607230 0.995797110 0.079959380
0.244781830 0.245979910 0.079790040
0.244586770 0.996332380 0.079623240
0.995044940 0.245689000 0.079948720
0.494610710 0.495810390 0.079520900
0.244424430 0.745877840 0.079588380
0.244534150 0.495730270 0.079355430
0.994616240 0.745649520 0.079698510
0.744906900 0.245433320 0.079879780
0.744482140 0.995767520 0.080049130
0.494618650 0.245732260 0.079871830
0.994933720 0.995235280 0.080307130
0.328368880 0.328486080 0.157348380
0.077881360 0.578479710 0.156743810
0.078013850 0.328461250 0.157488560
0.827958650 0.578188680 0.157208710
0.578117130 0.078863450 0.157836070
0.578027910 0.828791860 0.157606250
0.327912380 0.078988340 0.157671070
0.827765780 0.829229580 0.157502270
0.578500940 0.578500150 0.157155280
0.578951990 0.328355970 0.157298160
0.328217250 0.578642830 0.156829960
0.828652390 0.327918600 0.157573770
0.327527190 0.829912380 0.157068510
0.078012470 0.078693620 0.157788990
0.078360700 0.828184640 0.157904630
0.828317370 0.078487810 0.157953850
0.412505570 0.410362140 0.235549830
0.411728140 0.161053120 0.236914500
0.160610140 0.410533180 0.235498970
0.661745340 0.161402610 0.237025110
0.161357400 0.661299020 0.235603370
0.910979300 0.911835330 0.237143610
0.909379760 0.662432670 0.235481690
0.661053220 0.912038380 0.236959990
0.161302610 0.161030260 0.236918840
0.910740810 0.411482780 0.236650590
0.911281270 0.161492550 0.237117950
0.662272940 0.411207810 0.236418750
0.411339280 0.912019390 0.236707890
0.411795250 0.663422660 0.235038440
0.161613140 0.911965670 0.236825790
0.661374150 0.661792770 0.236623480
0.559681170 0.383545990 0.336172400
0.461463860 0.573154330 0.304643020
0.247206500 0.509484420 0.329245340
0.102417250 0.643170930 0.329033570
0.421602050 0.519808590 0.324709720
0.150011450 0.546038130 0.317998820
0.597413930 0.337935920 0.369200490
0.348529760 0.459701390 0.398389230
0.466228390 0.480367620 0.387194340
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66087112 0.66299362 0.00066083
0.41111000 0.91301974 0.00055658
0.41099151 0.66310704 0.00057987
0.16082731 0.91307835 0.00085025
0.91089257 0.41290013 0.00070940
0.91118989 0.16272582 0.00104379
0.66107113 0.41288257 0.00070987
0.16098955 0.16310329 0.00071940
0.91092768 0.91300215 0.00103985
0.91066313 0.66314611 0.00054735
0.66085258 0.91296649 0.00079678
0.16089392 0.66303606 0.00050188
0.66105762 0.16274352 0.00089466
0.41113382 0.41281960 0.00065698
0.41110316 0.16278573 0.00085790
0.16100743 0.41286514 0.00052142
0.74446482 0.74583125 0.07974008
0.74474308 0.49553492 0.07969553
0.49445691 0.74616849 0.07961650
0.99455025 0.49581205 0.07944602
0.49460723 0.99579711 0.07995938
0.24478183 0.24597991 0.07979004
0.24458677 0.99633238 0.07962324
0.99504494 0.24568900 0.07994872
0.49461071 0.49581039 0.07952090
0.24442443 0.74587784 0.07958838
0.24453415 0.49573027 0.07935543
0.99461624 0.74564952 0.07969851
0.74490690 0.24543332 0.07987978
0.74448214 0.99576752 0.08004913
0.49461865 0.24573226 0.07987183
0.99493372 0.99523528 0.08030713
0.32836888 0.32848608 0.15734838
0.07788136 0.57847971 0.15674381
0.07801385 0.32846125 0.15748856
0.82795865 0.57818868 0.15720871
0.57811713 0.07886345 0.15783607
0.57802791 0.82879186 0.15760625
0.32791238 0.07898834 0.15767107
0.82776578 0.82922958 0.15750227
0.57850094 0.57850015 0.15715528
0.57895199 0.32835597 0.15729816
0.32821725 0.57864283 0.15682996
0.82865239 0.32791860 0.15757377
0.32752719 0.82991238 0.15706851
0.07801247 0.07869362 0.15778899
0.07836070 0.82818464 0.15790463
0.82831737 0.07848781 0.15795385
0.41250557 0.41036214 0.23554983
0.41172814 0.16105312 0.23691450
0.16061014 0.41053318 0.23549897
0.66174534 0.16140261 0.23702511
0.16135740 0.66129902 0.23560337
0.91097930 0.91183533 0.23714361
0.90937976 0.66243267 0.23548169
0.66105322 0.91203838 0.23695999
0.16130261 0.16103026 0.23691884
0.91074081 0.41148278 0.23665059
0.91128127 0.16149255 0.23711795
0.66227294 0.41120781 0.23641875
0.41133928 0.91201939 0.23670789
0.41179525 0.66342266 0.23503844
0.16161314 0.91196567 0.23682579
0.66137415 0.66179277 0.23662348
0.55968117 0.38354599 0.33617240
0.46146386 0.57315433 0.30464302
0.24720650 0.50948442 0.32924534
0.10241725 0.64317093 0.32903357
0.42160205 0.51980859 0.32470972
0.15001145 0.54603813 0.31799882
0.59741393 0.33793592 0.36920049
0.34852976 0.45970139 0.39838923
0.46622839 0.48036762 0.38719434
position of ions in cartesian coordinates (Angst):
11.00228268 6.36575732 0.01919871
9.61921346 8.76639219 0.01616999
8.23252144 6.36684633 0.01684662
6.84467948 8.76695494 0.02470181
12.38786469 3.96447559 0.02060978
11.00433250 1.56241787 0.03032462
9.61802230 3.96430699 0.02062344
2.68902965 1.56604216 0.02090031
15.16054404 8.76622330 0.03021015
13.77254676 6.36722146 0.01590184
12.38778901 8.76588091 0.02314838
5.45932127 6.36616481 0.01458082
8.23123942 1.56258782 0.02599203
6.84664354 3.96370238 0.01908685
5.46025358 1.56299310 0.02492406
4.07376998 3.96413964 0.01514851
12.38828377 7.16112584 2.31664167
11.00386384 4.75789653 2.31534739
9.61834081 7.16436386 2.31305137
13.77498694 4.76055741 2.30809852
11.00381094 9.56118212 2.32301287
4.07744851 2.36178504 2.31809313
8.23482662 9.56632153 2.31324719
12.39392712 2.35899186 2.32270317
8.23219860 4.76054147 2.31027396
6.84464478 7.16157317 2.31223442
5.45918092 4.75977219 2.30546666
15.16067986 7.15938095 2.31543396
9.61925461 2.35653694 2.32070029
13.77398478 9.56089801 2.32562032
6.84599124 2.35940722 2.32046933
16.54776568 9.55578769 2.33311584
5.46153844 3.15397103 4.57134999
4.07023559 5.55429395 4.55378577
2.68573989 3.15373262 4.57542256
12.38465337 5.55149961 4.56729224
6.84670170 0.75721028 4.58551856
11.00290249 7.95767515 4.57884174
4.07339925 0.75840942 4.58072491
13.77414748 7.96187793 4.57582087
9.62066757 5.55449020 4.56573997
8.23900679 3.15272177 4.56989098
6.84658854 5.55586015 4.55628864
11.00498534 3.14852235 4.57789811
8.23183787 7.96843386 4.56321909
1.30115044 0.75557965 4.58415077
5.45977655 7.95184490 4.58751040
9.61856413 0.75360356 4.58894036
6.84822919 3.94010699 6.84329075
5.45757804 1.54635738 6.88293771
4.05643817 3.94174924 6.84181314
8.23143084 1.54971302 6.88615119
5.45483063 6.34948656 6.84484622
15.15464814 8.75502004 6.88959390
13.75436325 6.36037134 6.84131112
12.38486855 8.75696963 6.88425930
2.68100878 1.54613789 6.88306379
12.37832514 3.95086686 6.87527048
10.99850905 1.55057658 6.88884842
9.62206270 3.94822672 6.86853497
9.61621007 8.75678730 6.87693519
8.24318205 6.36987677 6.82843364
6.84722381 8.75627150 6.88036047
11.00120287 6.35422732 6.87448287
8.33129622 3.68263075 9.76661913
8.29345502 5.50316212 8.85061458
5.56505442 4.89183316 9.56537133
4.70087500 6.17542904 9.55921890
7.55579176 4.99096106 9.43360062
4.69009636 5.24280494 9.23863279
8.49679842 3.24470401 10.72616481
6.41244547 4.41383959 11.57416812
7.83192047 4.61226715 11.24892956
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4616 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8992
total energy-change (2. order) : 0.4224819E+04 (-0.2538278E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.264309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846394
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404351.77845886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66044560
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00108934
eigenvalues EBANDS = 2478.69272103
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.81934289 eV
energy without entropy = 4224.82043223 energy(sigma->0) = 4224.81970600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4327675E+04 (-0.3924938E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.264309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846394
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404351.77845886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66044560
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00103090
eigenvalues EBANDS = -1848.98442345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.85568134 eV
energy without entropy = -102.85671224 energy(sigma->0) = -102.85602498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3227167E+03 (-0.3021873E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.264309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846394
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404351.77845886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66044560
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00720497
eigenvalues EBANDS = -2171.70728423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.57236806 eV
energy without entropy = -425.57957303 energy(sigma->0) = -425.57476972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8606382E+01 (-0.8497219E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.264309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006149 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846394
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404351.77845886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66044560
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01056278
eigenvalues EBANDS = -2180.31702386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.17874987 eV
energy without entropy = -434.18931265 energy(sigma->0) = -434.18227080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2927526E+00 (-0.2918484E+00)
number of electron 674.0000009 magnetization 69.7825048
augmentation part 188.6574179 magnetization 54.6408068
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14389.264309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98283E+01 rms(broyden)= 0.98280E+01
rms(prec ) = 0.98973E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65846394
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404351.77845886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.66044560
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01063921
eigenvalues EBANDS = -2180.60985292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.47150251 eV
energy without entropy = -434.48214172 energy(sigma->0) = -434.47504891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9668
total energy-change (2. order) : 0.5672768E+02 (-0.1143861E+02)
number of electron 674.0000010 magnetization 66.5836086
augmentation part 198.4732540 magnetization 47.9902230
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.125550 electrons x Angstroem
Tr[quadrupol] -14380.140803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction 1.077767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67603E+01 rms(broyden)= 0.67601E+01
rms(prec ) = 0.69774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
1.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72962048
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403623.96548699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.70637484
PAW double counting = 51963.76720480 -50254.86692488
entropy T*S EENTRO = 0.00091724
eigenvalues EBANDS = -2770.85086285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.74382054 eV
energy without entropy = -377.74473778 energy(sigma->0) = -377.74412629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10074
total energy-change (2. order) :-0.1461846E+03 (-0.1779748E+02)
number of electron 674.0000009 magnetization 63.7389608
augmentation part 193.4648664 magnetization 52.5256147
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.290827 electrons x Angstroem
Tr[quadrupol] -14400.383499
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.153526 eV
added-field ion interaction -53.840032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94234E+01 rms(broyden)= 0.94231E+01
rms(prec ) = 0.10960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
1.3690 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.65875609
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404405.68133117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.87625716
PAW double counting = 56822.19505907 -55157.72151807
entropy T*S EENTRO = -0.01221059
eigenvalues EBANDS = -2021.97879873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.92844942 eV
energy without entropy = -523.91623883 energy(sigma->0) = -523.92437922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.7301125E+02 (-0.8264979E+01)
number of electron 674.0000010 magnetization 62.3032152
augmentation part 199.2554100 magnetization 48.9170315
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.277287 electrons x Angstroem
Tr[quadrupol] -14394.938347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.151717 eV
added-field ion interaction 73.905441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67786E+01 rms(broyden)= 0.67780E+01
rms(prec ) = 0.85792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
1.6438 0.4864 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.40603908
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403889.45758426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.51770819
PAW double counting = 59776.64179550 -58145.84350836
entropy T*S EENTRO = -0.00962782
eigenvalues EBANDS = -2563.90735992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.91720077 eV
energy without entropy = -450.90757295 energy(sigma->0) = -450.91399150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.6863233E+01 (-0.4242824E+01)
number of electron 674.0000009 magnetization 60.0939797
augmentation part 200.3566834 magnetization 48.7431810
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.073679 electrons x Angstroem
Tr[quadrupol] -14382.891875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.125800 eV
added-field ion interaction -54.923584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66288E+01 rms(broyden)= 0.66284E+01
rms(prec ) = 0.92456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7990
2.0491 0.7205 0.2991 0.1274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.60293004
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403683.62501671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.60337227
PAW double counting = 60696.21718097 -59075.05501345
entropy T*S EENTRO = -0.01242612
eigenvalues EBANDS = -2624.52033131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05396749 eV
energy without entropy = -444.04154137 energy(sigma->0) = -444.04982545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10430
total energy-change (2. order) : 0.4752422E+02 (-0.4416140E+01)
number of electron 674.0000010 magnetization 57.9401891
augmentation part 201.2708081 magnetization 40.1803628
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.130872 electrons x Angstroem
Tr[quadrupol] -14395.184625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037413 eV
added-field ion interaction 26.578244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44559E+01 rms(broyden)= 0.44555E+01
rms(prec ) = 0.53337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
2.2648 0.7808 0.3543 0.2626 0.1068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.19314523
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403904.26458938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.48419793
PAW double counting = 61643.84329864 -60030.78301530
entropy T*S EENTRO = 0.00390043
eigenvalues EBANDS = -2430.74201752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.52974315 eV
energy without entropy = -396.53364357 energy(sigma->0) = -396.53104329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9615
total energy-change (2. order) : 0.1971797E+02 (-0.8023356E+00)
number of electron 674.0000010 magnetization 57.0152225
augmentation part 201.0069661 magnetization 41.7181386
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.179902 electrons x Angstroem
Tr[quadrupol] -14395.420264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction 3.691373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27519E+01 rms(broyden)= 0.27518E+01
rms(prec ) = 0.31031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
1.9794 0.7990 0.7990 0.2837 0.2837 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.34274080
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403972.92045497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.93853639
PAW double counting = 62215.18255808 -60605.44299005
entropy T*S EENTRO = 0.00990711
eigenvalues EBANDS = -2316.65740274
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.81176856 eV
energy without entropy = -376.82167568 energy(sigma->0) = -376.81507093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.2305507E+01 (-0.5531201E+00)
number of electron 674.0000010 magnetization 56.0166625
augmentation part 200.9852309 magnetization 40.9505594
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.083071 electrons x Angstroem
Tr[quadrupol] -14393.428067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 0.465261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21713E+01 rms(broyden)= 0.21712E+01
rms(prec ) = 0.24954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
1.8707 0.8881 0.8881 0.3710 0.2651 0.2651 0.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.11737334
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403942.81938812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.15604792
PAW double counting = 61578.66285630 -59960.09017623
entropy T*S EENTRO = -0.01123188
eigenvalues EBANDS = -2351.25707984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.50626168 eV
energy without entropy = -374.49502980 energy(sigma->0) = -374.50251772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10148
total energy-change (2. order) : 0.4126994E+00 (-0.2368828E+00)
number of electron 674.0000010 magnetization 54.7523522
augmentation part 200.8176213 magnetization 38.6896064
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.071033 electrons x Angstroem
Tr[quadrupol] -14392.833663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction -0.609775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13280E+01 rms(broyden)= 0.13280E+01
rms(prec ) = 0.13960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
1.9476 0.9191 0.9191 0.6231 0.2770 0.2770 0.1093 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04239204
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403935.15250420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.34867292
PAW double counting = 61455.73739828 -59834.86686595
entropy T*S EENTRO = -0.00169694
eigenvalues EBANDS = -2357.93629525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.09356227 eV
energy without entropy = -374.09186533 energy(sigma->0) = -374.09299662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) :-0.2806484E+01 (-0.1082047E+00)
number of electron 674.0000010 magnetization 53.1366681
augmentation part 200.8079316 magnetization 37.0769917
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.231513 electrons x Angstroem
Tr[quadrupol] -14392.870944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001568 eV
added-field ion interaction -2.678141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11514E+01 rms(broyden)= 0.11514E+01
rms(prec ) = 0.12283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6453
1.9952 0.9815 0.9815 0.6306 0.1093 0.3101 0.3101 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97260531
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403943.20114647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.78048361
PAW double counting = 61587.53576306 -59967.66057813
entropy T*S EENTRO = -0.01677107
eigenvalues EBANDS = -2347.04573922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.90004608 eV
energy without entropy = -376.88327501 energy(sigma->0) = -376.89445572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.4327981E+01 (-0.9874074E-01)
number of electron 674.0000010 magnetization 50.4577842
augmentation part 200.7383470 magnetization 34.0896875
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.273305 electrons x Angstroem
Tr[quadrupol] -14393.174936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002185 eV
added-field ion interaction -3.977024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11307E+01 rms(broyden)= 0.11307E+01
rms(prec ) = 0.12818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
2.0176 1.1310 1.1310 0.6384 0.6384 0.3632 0.2725 0.2725 0.1093 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67310565
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403962.52984917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10967211
PAW double counting = 61661.24349926 -60041.56125753
entropy T*S EENTRO = -0.00047444
eigenvalues EBANDS = -2327.89805936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.22802665 eV
energy without entropy = -381.22755221 energy(sigma->0) = -381.22786850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.6253647E+01 (-0.2606676E+00)
number of electron 674.0000010 magnetization 47.5249244
augmentation part 200.3892713 magnetization 31.9474226
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.132378 electrons x Angstroem
Tr[quadrupol] -14394.129492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000513 eV
added-field ion interaction -1.926312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97501E+00 rms(broyden)= 0.97498E+00
rms(prec ) = 0.10343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
2.0126 1.3920 1.3920 0.9659 0.5799 0.5799 0.1093 0.2791 0.2791 0.2329
0.2103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72548993
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404002.96731937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.56723528
PAW double counting = 61604.25300973 -59982.85546641
entropy T*S EENTRO = 0.00403523
eigenvalues EBANDS = -2293.94399479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.48167358 eV
energy without entropy = -387.48570881 energy(sigma->0) = -387.48301866
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.5129811E+01 (-0.1645109E+00)
number of electron 674.0000010 magnetization 45.9963405
augmentation part 200.1468609 magnetization 31.1997248
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.028269 electrons x Angstroem
Tr[quadrupol] -14394.844219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -0.411357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82137E+00 rms(broyden)= 0.82134E+00
rms(prec ) = 0.86299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
2.0232 1.4050 1.4050 1.0860 0.5526 0.5526 0.1093 0.3690 0.2763 0.2763
0.2446 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24093413
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404032.86944859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.43728458
PAW double counting = 61505.74152543 -59882.59584684
entropy T*S EENTRO = 0.00025695
eigenvalues EBANDS = -2269.30152740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.61148490 eV
energy without entropy = -392.61174186 energy(sigma->0) = -392.61157056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.1222245E+01 (-0.3204029E-01)
number of electron 674.0000010 magnetization 43.7151356
augmentation part 200.1059883 magnetization 29.1815878
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.061989 electrons x Angstroem
Tr[quadrupol] -14394.975965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000112 eV
added-field ion interaction -0.902034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68463E+00 rms(broyden)= 0.68463E+00
rms(prec ) = 0.71065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
1.9339 1.9339 1.0905 1.0905 0.7115 0.7115 0.5555 0.1093 0.2768 0.2768
0.2849 0.2296 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75016795
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404038.72494600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.74258271
PAW double counting = 61477.50436498 -59853.96897503
entropy T*S EENTRO = -0.00208284
eigenvalues EBANDS = -2263.87017811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.83372952 eV
energy without entropy = -393.83164668 energy(sigma->0) = -393.83303524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.2475084E+01 (-0.5378683E-01)
number of electron 674.0000010 magnetization 40.9147118
augmentation part 200.1057816 magnetization 27.0988908
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.104288 electrons x Angstroem
Tr[quadrupol] -14395.073873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction -0.895248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64164E+00 rms(broyden)= 0.64164E+00
rms(prec ) = 0.67100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7367
2.1819 2.1819 0.9555 0.9555 0.8734 0.8734 0.5741 0.1093 0.3679 0.2786
0.2786 0.2547 0.2231 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.75674801
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404040.47966186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.15105480
PAW double counting = 61413.18541151 -59788.93117749
entropy T*S EENTRO = -0.00584641
eigenvalues EBANDS = -2263.72067886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.30881347 eV
energy without entropy = -396.30296707 energy(sigma->0) = -396.30686467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11727
total energy-change (2. order) :-0.2787604E+01 (-0.7376094E-01)
number of electron 674.0000010 magnetization 39.8013690
augmentation part 200.0962272 magnetization 27.0943714
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.147661 electrons x Angstroem
Tr[quadrupol] -14395.194831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000638 eV
added-field ion interaction -5.232663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58615E+00 rms(broyden)= 0.58614E+00
rms(prec ) = 0.60457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7176
2.1840 2.1840 0.9820 0.9820 0.9310 0.9310 0.4859 0.4859 0.1093 0.2807
0.2807 0.2549 0.2549 0.2176 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41901414
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404043.87208888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.26404031
PAW double counting = 61349.90782315 -59724.96782013
entropy T*S EENTRO = -0.01790947
eigenvalues EBANDS = -2257.56481377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.09641784 eV
energy without entropy = -399.07850836 energy(sigma->0) = -399.09044801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10653
total energy-change (2. order) :-0.9257547E+00 (-0.1247617E-01)
number of electron 674.0000010 magnetization 37.3498229
augmentation part 200.0899009 magnetization 25.1481583
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.152181 electrons x Angstroem
Tr[quadrupol] -14395.320035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000678 eV
added-field ion interaction -7.208998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55557E+00 rms(broyden)= 0.55557E+00
rms(prec ) = 0.56652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7640
2.2567 2.2567 1.2154 1.2154 1.0162 1.0162 0.5566 0.5204 0.5204 0.1093
0.2777 0.2777 0.3105 0.2517 0.2050 0.2175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44263866
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404045.60427364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.51295058
PAW double counting = 61349.18321646 -59724.30461620
entropy T*S EENTRO = -0.02223639
eigenvalues EBANDS = -2253.96518880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.02217252 eV
energy without entropy = -399.99993613 energy(sigma->0) = -400.01476039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11829
total energy-change (2. order) :-0.2033842E+01 (-0.4391751E-01)
number of electron 674.0000010 magnetization 31.5917535
augmentation part 200.0617343 magnetization 20.4227104
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.148951 electrons x Angstroem
Tr[quadrupol] -14395.696230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000649 eV
added-field ion interaction -7.056015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52423E+00 rms(broyden)= 0.52423E+00
rms(prec ) = 0.53489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
3.7142 2.0371 1.4484 1.4484 0.9601 0.9601 0.6979 0.6215 0.6215 0.1093
0.3358 0.2781 0.2781 0.2641 0.2433 0.2042 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.59565027
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404050.17629968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.86062307
PAW double counting = 61357.66551170 -59733.12828687
entropy T*S EENTRO = -0.01943896
eigenvalues EBANDS = -2249.58911090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.05601455 eV
energy without entropy = -402.03657559 energy(sigma->0) = -402.04953490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14025
total energy-change (2. order) :-0.4163798E+01 (-0.1832718E+00)
number of electron 674.0000010 magnetization 26.4276390
augmentation part 199.9842336 magnetization 17.4411271
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.182434 electrons x Angstroem
Tr[quadrupol] -14396.100523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000974 eV
added-field ion interaction -8.642123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55228E+00 rms(broyden)= 0.55226E+00
rms(prec ) = 0.58879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
5.6600 2.1105 1.5464 1.5464 0.9428 0.9428 0.7715 0.6525 0.6525 0.4436
0.1093 0.2774 0.2774 0.3175 0.2526 0.2382 0.2051 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.00921775
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404050.93919623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.60185386
PAW double counting = 61307.61405775 -59683.30416331
entropy T*S EENTRO = -0.01743853
eigenvalues EBANDS = -2247.91948080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.21981268 eV
energy without entropy = -406.20237416 energy(sigma->0) = -406.21399984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13813
total energy-change (2. order) :-0.3377287E+01 (-0.1222560E+00)
number of electron 674.0000010 magnetization 22.1600833
augmentation part 199.9264582 magnetization 15.3533668
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.217343 electrons x Angstroem
Tr[quadrupol] -14396.183590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001382 eV
added-field ion interaction -9.647363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65617E+00 rms(broyden)= 0.65615E+00
rms(prec ) = 0.72122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
7.1189 2.1242 1.6042 1.6042 0.9692 0.9692 0.6791 0.6791 0.6944 0.4589
0.1093 0.3342 0.2775 0.2775 0.2543 0.2543 0.2159 0.2051 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.00356962
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404039.33184109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81343093
PAW double counting = 61225.92180674 -59601.54232493
entropy T*S EENTRO = -0.02809685
eigenvalues EBANDS = -2259.16898142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59710018 eV
energy without entropy = -409.56900333 energy(sigma->0) = -409.58773456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12592
total energy-change (2. order) :-0.1553341E+01 (-0.5902223E-01)
number of electron 674.0000010 magnetization 21.3602944
augmentation part 199.9285952 magnetization 16.4866798
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.231796 electrons x Angstroem
Tr[quadrupol] -14396.218709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001572 eV
added-field ion interaction -8.905737 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61102E+00 rms(broyden)= 0.61101E+00
rms(prec ) = 0.66120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
7.1370 2.1238 1.6061 1.6061 0.9705 0.9705 0.6812 0.6812 0.6901 0.4527
0.1093 0.3347 0.2775 0.2775 0.2543 0.2543 0.2160 0.2051 0.1864 0.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74500535
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404024.80641669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33480053
PAW double counting = 61175.74101285 -59551.59074771
entropy T*S EENTRO = -0.02622001
eigenvalues EBANDS = -2274.28321245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15044131 eV
energy without entropy = -411.12422130 energy(sigma->0) = -411.14170131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10407
total energy-change (2. order) :-0.4777345E+00 (-0.2988627E-02)
number of electron 674.0000010 magnetization 22.4298162
augmentation part 199.9269374 magnetization 17.9890446
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.230968 electrons x Angstroem
Tr[quadrupol] -14396.232617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001561 eV
added-field ion interaction -8.184788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60969E+00 rms(broyden)= 0.60969E+00
rms(prec ) = 0.65660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9381
7.0137 2.1162 1.5706 1.5706 0.9544 0.9544 0.5830 0.6848 0.6587 0.6587
0.4686 0.4131 0.1093 0.2786 0.2786 0.2967 0.2639 0.2371 0.2047 0.2128
0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.46596611
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404021.42496504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83908877
PAW double counting = 61171.25152341 -59547.21841084
entropy T*S EENTRO = -0.02340238
eigenvalues EBANDS = -2278.25331269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62817583 eV
energy without entropy = -411.60477345 energy(sigma->0) = -411.62037503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) : 0.1844085E+00 (-0.2076548E-02)
number of electron 674.0000010 magnetization 24.3835828
augmentation part 199.9344911 magnetization 19.2665051
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.226648 electrons x Angstroem
Tr[quadrupol] -14396.348911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001503 eV
added-field ion interaction -7.355458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57179E+00 rms(broyden)= 0.57179E+00
rms(prec ) = 0.61278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9613
6.8489 1.7220 2.0818 1.5420 1.5420 0.9519 0.9519 0.6847 0.6847 0.6591
0.5350 0.5350 0.1093 0.2777 0.2777 0.3432 0.3123 0.2522 0.2458 0.2049
0.2132 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.29535390
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404026.67095877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03255118
PAW double counting = 61181.71050528 -59557.56410018
entropy T*S EENTRO = -0.02904249
eigenvalues EBANDS = -2273.95341303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44376728 eV
energy without entropy = -411.41472480 energy(sigma->0) = -411.43408645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11203
total energy-change (2. order) : 0.1791134E+00 (-0.4523831E-02)
number of electron 674.0000010 magnetization 27.6201051
augmentation part 199.9350124 magnetization 21.3095197
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.226573 electrons x Angstroem
Tr[quadrupol] -14396.420871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001502 eV
added-field ion interaction -8.029057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54090E+00 rms(broyden)= 0.54089E+00
rms(prec ) = 0.57876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
6.6977 3.0880 2.0379 1.5266 1.5266 0.9695 0.9695 0.7037 0.7037 0.6368
0.6368 0.6672 0.1093 0.3736 0.2777 0.2777 0.3139 0.2520 0.2471 0.2140
0.2051 0.2003 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.62175584
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404033.25519703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.29157647
PAW double counting = 61211.90705798 -59587.84213603
entropy T*S EENTRO = -0.02879618
eigenvalues EBANDS = -2266.69425177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26465389 eV
energy without entropy = -411.23585771 energy(sigma->0) = -411.25505516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11735
total energy-change (2. order) : 0.6506685E-01 (-0.7069055E-02)
number of electron 674.0000010 magnetization 32.6988162
augmentation part 199.9443556 magnetization 24.6542161
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.229295 electrons x Angstroem
Tr[quadrupol] -14396.442841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001538 eV
added-field ion interaction -8.809611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49378E+00 rms(broyden)= 0.49377E+00
rms(prec ) = 0.52543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0973
6.6094 5.9616 1.9978 1.5203 1.5203 1.0763 1.0763 0.7439 0.7439 0.6710
0.6710 0.6602 0.4960 0.1093 0.3490 0.2779 0.2779 0.3033 0.2570 0.2428
0.2132 0.2049 0.1784 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.84116513
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404037.44904335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53479379
PAW double counting = 61266.30147688 -59642.71184047
entropy T*S EENTRO = -0.01616061
eigenvalues EBANDS = -2261.43531524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.19958704 eV
energy without entropy = -411.18342643 energy(sigma->0) = -411.19420017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13917
total energy-change (2. order) : 0.1656359E+00 (-0.1856660E-01)
number of electron 674.0000010 magnetization 33.4488885
augmentation part 199.9943934 magnetization 23.6559157
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.236174 electrons x Angstroem
Tr[quadrupol] -14396.344903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001632 eV
added-field ion interaction -9.778575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61873E+00 rms(broyden)= 0.61872E+00
rms(prec ) = 0.63903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
6.6201 5.9001 1.9980 1.5197 1.5197 1.0756 1.0756 0.7438 0.7438 0.6712
0.6712 0.6611 0.4961 0.1093 0.3489 0.2779 0.2779 0.3033 0.2569 0.2428
0.2132 0.2049 0.1783 0.1724 0.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.87210821
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404032.37217353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.09399583
PAW double counting = 61328.91520405 -59706.23967679
entropy T*S EENTRO = -0.00793232
eigenvalues EBANDS = -2265.03081344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03395117 eV
energy without entropy = -411.02601885 energy(sigma->0) = -411.03130706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10242
total energy-change (2. order) :-0.2538737E-01 (-0.5368729E-03)
number of electron 674.0000010 magnetization 21.4898916
augmentation part 199.9968166 magnetization 11.5410902
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.238010 electrons x Angstroem
Tr[quadrupol] -14396.355739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001657 eV
added-field ion interaction -9.854581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64843E+00 rms(broyden)= 0.64843E+00
rms(prec ) = 0.66830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0375
8.6161 1.9892 1.9892 2.0034 1.5400 1.5400 1.1301 1.1301 0.7430 0.7430
0.7182 0.6784 0.6784 0.5867 0.1093 0.3730 0.2779 0.2779 0.3112 0.2750
0.2534 0.2437 0.2132 0.2049 0.1762 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.79607689
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -404033.07348696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.12067707
PAW double counting = 61337.01280810 -59714.39684497
entropy T*S EENTRO = -0.00697457
eigenvalues EBANDS = -2264.24693092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05933854 eV
energy without entropy = -411.05236397 energy(sigma->0) = -411.05701368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16682
total energy-change (2. order) :-0.1417255E+01 (-0.6663863E-01)
number of electron 674.0000010 magnetization 15.0171396
augmentation part 200.0402255 magnetization 9.3865928
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.188602 electrons x Angstroem
Tr[quadrupol] -14395.715824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001041 eV
added-field ion interaction -7.246185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53810E+00 rms(broyden)= 0.53806E+00
rms(prec ) = 0.54638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
11.7763 2.3122 2.3122 1.9978 1.5872 1.5872 1.2206 1.2206 0.7592 0.7592
0.6801 0.6801 0.6314 0.6314 0.4420 0.1093 0.2779 0.2779 0.3343 0.3059
0.2608 0.2608 0.2424 0.2132 0.2049 0.1765 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.40508946
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403990.05628131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06652310
PAW double counting = 61198.93277081 -59576.04864099
entropy T*S EENTRO = -0.03231217
eigenvalues EBANDS = -2309.47907882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.47659310 eV
energy without entropy = -412.44428092 energy(sigma->0) = -412.46582237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15758
total energy-change (2. order) :-0.9879441E-01 (-0.2112219E-01)
number of electron 674.0000010 magnetization 8.7092847
augmentation part 200.0420779 magnetization 6.0668121
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.152032 electrons x Angstroem
Tr[quadrupol] -14395.202127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000676 eV
added-field ion interaction -5.841153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60111E+00 rms(broyden)= 0.60109E+00
rms(prec ) = 0.61195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
14.9541 2.3352 2.3352 2.0025 1.6287 1.6287 1.2464 1.2464 0.7539 0.7539
0.7077 0.7077 0.5983 0.5983 0.4703 0.1093 0.2779 0.2779 0.3291 0.3291
0.2907 0.2598 0.2416 0.2131 0.2046 0.2034 0.1763 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.81048536
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403960.85233226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70309041
PAW double counting = 61149.35254604 -59526.67052447
entropy T*S EENTRO = -0.00850482
eigenvalues EBANDS = -2339.64548458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.57538750 eV
energy without entropy = -412.56688268 energy(sigma->0) = -412.57255256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15126
total energy-change (2. order) :-0.9016827E+00 (-0.1575542E-01)
number of electron 674.0000010 magnetization 5.5633579
augmentation part 200.0558940 magnetization 4.3614303
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.121128 electrons x Angstroem
Tr[quadrupol] -14394.722946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -2.846806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39272E+00 rms(broyden)= 0.39271E+00
rms(prec ) = 0.40003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2588
16.2097 2.3300 2.3300 2.0163 1.6445 1.6445 1.2376 1.2376 0.7400 0.7400
0.7130 0.7130 0.5641 0.5641 0.4412 0.3720 0.3720 0.1093 0.2779 0.2779
0.3037 0.2633 0.2377 0.2377 0.2132 0.2049 0.1761 0.1721 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80507909
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403937.24076191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.63932839
PAW double counting = 61114.34014008 -59491.78492485
entropy T*S EENTRO = 0.01765025
eigenvalues EBANDS = -2365.98891811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47707022 eV
energy without entropy = -413.49472048 energy(sigma->0) = -413.48295364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12370
total energy-change (2. order) :-0.5100827E+00 (-0.3498020E-02)
number of electron 674.0000010 magnetization 5.5246370
augmentation part 200.0707402 magnetization 4.6588608
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.114506 electrons x Angstroem
Tr[quadrupol] -14394.421812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -2.691178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26273E+00 rms(broyden)= 0.26273E+00
rms(prec ) = 0.26780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
16.1990 2.3472 2.3472 2.0179 1.6418 1.6418 1.2357 1.2357 0.7358 0.7358
0.7038 0.7038 0.5733 0.5733 0.4633 0.1093 0.2486 0.2486 0.2779 0.2779
0.3186 0.3186 0.3004 0.2622 0.2412 0.2132 0.2048 0.1723 0.1756 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96075336
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403924.88866927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06196956
PAW double counting = 61101.34245576 -59478.81682930
entropy T*S EENTRO = 0.00970637
eigenvalues EBANDS = -2378.39187619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98715289 eV
energy without entropy = -413.99685926 energy(sigma->0) = -413.99038835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) :-0.2599165E-01 (-0.2423260E-03)
number of electron 674.0000010 magnetization 5.1521844
augmentation part 200.0707011 magnetization 4.3104127
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.114322 electrons x Angstroem
Tr[quadrupol] -14394.356695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction -2.686840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24966E+00 rms(broyden)= 0.24966E+00
rms(prec ) = 0.25471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3089
17.9418 2.4800 2.4800 1.7771 1.7771 1.8046 1.2610 1.2610 0.9600 0.9600
0.6854 0.6854 0.7165 0.7165 0.6129 0.6129 0.4949 0.1093 0.3593 0.2779
0.2779 0.3323 0.3046 0.2578 0.2540 0.2431 0.2132 0.2049 0.1764 0.1720
0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96509212
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403922.73931148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.03093422
PAW double counting = 61105.90400056 -59483.40344117
entropy T*S EENTRO = 0.00905823
eigenvalues EBANDS = -2380.51481385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.01314455 eV
energy without entropy = -414.02220278 energy(sigma->0) = -414.01616396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14526
total energy-change (2. order) :-0.4707419E+00 (-0.3497309E-02)
number of electron 674.0000010 magnetization 3.2646231
augmentation part 200.1071014 magnetization 2.5622896
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.085045 electrons x Angstroem
Tr[quadrupol] -14393.691358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000212 eV
added-field ion interaction -0.730059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17967E+00 rms(broyden)= 0.17967E+00
rms(prec ) = 0.18573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3601
20.1410 2.2193 2.2193 2.1132 2.1132 1.5495 1.4294 1.4294 1.0092 1.0092
0.6957 0.6957 0.6881 0.6881 0.5846 0.5846 0.5498 0.4918 0.1093 0.3541
0.2779 0.2779 0.3134 0.2946 0.2540 0.2540 0.2426 0.2132 0.2049 0.1764
0.1720 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.92204416
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403895.26527860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37194849
PAW double counting = 61167.63394590 -59545.89432913
entropy T*S EENTRO = 0.00663578
eigenvalues EBANDS = -2408.99418983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48388641 eV
energy without entropy = -414.49052219 energy(sigma->0) = -414.48609833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14205
total energy-change (2. order) :-0.4358127E+00 (-0.2981055E-02)
number of electron 674.0000010 magnetization 1.6888711
augmentation part 200.1426702 magnetization 1.3465181
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.063030 electrons x Angstroem
Tr[quadrupol] -14392.961173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -0.353018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10416E+00 rms(broyden)= 0.10416E+00
rms(prec ) = 0.10841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
21.2074 2.1048 2.1048 2.2279 2.2279 1.5183 1.5183 1.5437 1.0599 1.0599
0.7745 0.7745 0.6739 0.6739 0.6384 0.6127 0.6127 0.4297 0.1093 0.3833
0.3517 0.2779 0.2779 0.3102 0.2776 0.2580 0.2470 0.2443 0.2049 0.2132
0.1764 0.1720 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29918040
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403870.09564071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76718058
PAW double counting = 61188.20587083 -59566.90083440
entropy T*S EENTRO = -0.00028340
eigenvalues EBANDS = -2433.93050927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91969915 eV
energy without entropy = -414.91941575 energy(sigma->0) = -414.91960468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13328
total energy-change (2. order) :-0.4110032E+00 (-0.2012077E-02)
number of electron 674.0000010 magnetization 1.2681973
augmentation part 200.1578853 magnetization 1.2286032
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.019622 electrons x Angstroem
Tr[quadrupol] -14392.355678
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.812440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99199E-01 rms(broyden)= 0.99196E-01
rms(prec ) = 0.10937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
21.4483 2.2569 2.2569 2.0712 2.0712 1.5706 1.5706 1.5556 1.0939 1.0939
0.8060 0.8060 0.6723 0.6723 0.6518 0.5954 0.5954 0.4527 0.4527 0.1093
0.3557 0.2779 0.2779 0.3149 0.2860 0.2666 0.2049 0.2132 0.2476 0.2476
0.2373 0.1764 0.1720 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.83986356
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403851.70273238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28755557
PAW double counting = 61182.73985352 -59561.43678292
entropy T*S EENTRO = -0.00262979
eigenvalues EBANDS = -2451.79116673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.33070234 eV
energy without entropy = -415.32807255 energy(sigma->0) = -415.32982574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11794
total energy-change (2. order) :-0.2050531E+00 (-0.8252605E-03)
number of electron 674.0000010 magnetization 1.1993857
augmentation part 200.1592188 magnetization 1.2402001
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.000672 electrons x Angstroem
Tr[quadrupol] -14392.054325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.037851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84273E-01 rms(broyden)= 0.84271E-01
rms(prec ) = 0.95468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
21.7423 2.4023 2.4023 2.0222 2.0222 1.5421 1.5421 1.5619 1.1493 1.1493
0.8585 0.8585 0.6883 0.6883 0.6100 0.6100 0.6531 0.6650 0.5307 0.1093
0.3614 0.3448 0.2779 0.2779 0.3068 0.2852 0.2550 0.2510 0.2429 0.2132
0.2049 0.1671 0.1720 0.1762 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69016598
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403841.82870645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06231177
PAW double counting = 61181.76455196 -59560.40090138
entropy T*S EENTRO = -0.00224014
eigenvalues EBANDS = -2462.55627400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.53575543 eV
energy without entropy = -415.53351529 energy(sigma->0) = -415.53500871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12520
total energy-change (2. order) :-0.1528901E+00 (-0.1779177E-02)
number of electron 674.0000010 magnetization 0.8756241
augmentation part 200.1545956 magnetization 0.9068120
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.006261 electrons x Angstroem
Tr[quadrupol] -14391.496992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.389988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67419E-01 rms(broyden)= 0.67417E-01
rms(prec ) = 0.71126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
22.3990 2.6041 2.6041 2.0253 2.0253 1.5507 1.5507 1.3982 1.3982 0.9576
0.9576 0.7281 0.7281 0.7892 0.7892 0.6369 0.6369 0.6166 0.5238 0.4746
0.1093 0.3616 0.2779 0.2779 0.3223 0.3045 0.2760 0.2559 0.2496 0.2432
0.2132 0.2049 0.1764 0.1720 0.1669 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04230148
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403826.32973101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90092073
PAW double counting = 61183.88441108 -59562.36954136
entropy T*S EENTRO = -0.00261175
eigenvalues EBANDS = -2478.54973150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68864551 eV
energy without entropy = -415.68603376 energy(sigma->0) = -415.68777493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12588
total energy-change (2. order) :-0.1193861E-02 (-0.1699197E-02)
number of electron 674.0000010 magnetization 0.6026724
augmentation part 200.1548516 magnetization 0.6714253
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.007584 electrons x Angstroem
Tr[quadrupol] -14390.862569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.449755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64555E-01 rms(broyden)= 0.64554E-01
rms(prec ) = 0.68121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
22.7371 2.5891 2.5891 2.0315 2.0315 1.8500 1.6580 1.3701 1.3701 1.0032
1.0032 0.8883 0.7620 0.7620 0.6614 0.6614 0.6646 0.5982 0.5982 0.4879
0.1093 0.3684 0.3480 0.2779 0.2779 0.3095 0.2904 0.2049 0.2132 0.2699
0.2551 0.2431 0.2492 0.1764 0.1720 0.1670 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10206822
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403807.87449347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87100921
PAW double counting = 61184.62419625 -59562.98658361
entropy T*S EENTRO = -0.00230259
eigenvalues EBANDS = -2497.15907021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68983937 eV
energy without entropy = -415.68753679 energy(sigma->0) = -415.68907184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.9560343E-01 (-0.4863732E-03)
number of electron 674.0000010 magnetization 0.4188470
augmentation part 200.1556444 magnetization 0.5153573
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.012483 electrons x Angstroem
Tr[quadrupol] -14390.611908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.740287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55968E-01 rms(broyden)= 0.55967E-01
rms(prec ) = 0.58538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
22.9692 2.5808 2.5808 2.4825 2.0454 2.0454 1.6548 1.4330 1.4330 1.0552
1.0552 0.8196 0.8196 0.8610 0.6803 0.6803 0.5931 0.5931 0.6141 0.5899
0.4687 0.1093 0.3599 0.2779 0.2779 0.3380 0.3082 0.2859 0.2049 0.2132
0.2565 0.2431 0.2531 0.2478 0.1764 0.1720 0.1671 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.39259755
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403799.49321259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76234610
PAW double counting = 61178.11429442 -59556.37622763
entropy T*S EENTRO = -0.00178973
eigenvalues EBANDS = -2505.91878775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78544280 eV
energy without entropy = -415.78365307 energy(sigma->0) = -415.78484622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11701
total energy-change (2. order) :-0.8675976E-01 (-0.7008843E-03)
number of electron 674.0000010 magnetization 0.3037102
augmentation part 200.1572095 magnetization 0.4014740
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.010397 electrons x Angstroem
Tr[quadrupol] -14390.254042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.616609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51986E-01 rms(broyden)= 0.51986E-01
rms(prec ) = 0.56084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
23.1308 3.7888 2.0520 2.0520 2.2370 2.2370 1.7842 1.4988 1.4988 1.1318
1.1318 0.8485 0.8485 0.7046 0.7046 0.7065 0.6827 0.6827 0.6104 0.6104
0.4759 0.1093 0.3720 0.3720 0.2779 0.2779 0.3260 0.3038 0.2837 0.2049
0.2132 0.2532 0.2532 0.2438 0.2438 0.1764 0.1720 0.1671 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26892064
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403788.45857051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65752116
PAW double counting = 61173.30515130 -59551.47175737
entropy T*S EENTRO = -0.00125942
eigenvalues EBANDS = -2516.90754519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.87220256 eV
energy without entropy = -415.87094315 energy(sigma->0) = -415.87178276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12261
total energy-change (2. order) :-0.6694365E-01 (-0.9694315E-03)
number of electron 674.0000010 magnetization 0.0808961
augmentation part 200.1578617 magnetization 0.1639356
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.006666 electrons x Angstroem
Tr[quadrupol] -14389.767779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.355550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40950E-01 rms(broyden)= 0.40949E-01
rms(prec ) = 0.47923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4015
23.3567 4.8061 2.3353 2.3353 2.0419 2.0419 1.8264 1.4103 1.4103 1.1830
1.1830 0.9431 0.9431 0.7502 0.7502 0.7307 0.7307 0.6914 0.5988 0.5988
0.5673 0.4581 0.1093 0.3565 0.3565 0.2779 0.2779 0.3100 0.3056 0.2809
0.2049 0.2132 0.2558 0.2495 0.2430 0.2430 0.1764 0.1720 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29676295
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403774.53946930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56313449
PAW double counting = 61174.81750714 -59552.92474796
entropy T*S EENTRO = -0.00135545
eigenvalues EBANDS = -2529.88631491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.93914622 eV
energy without entropy = -415.93779077 energy(sigma->0) = -415.93869440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11930
total energy-change (2. order) :-0.1209619E+00 (-0.6275722E-03)
number of electron 674.0000010 magnetization -0.1481037
augmentation part 200.1553377 magnetization -0.0693546
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.022044 electrons x Angstroem
Tr[quadrupol] -14389.494500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction -1.110027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30767E-01 rms(broyden)= 0.30767E-01
rms(prec ) = 0.37948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
23.5624 5.9111 2.4670 2.4670 2.0393 2.0393 1.8983 1.4058 1.4058 1.2002
1.2002 1.0018 1.0018 0.7902 0.7902 0.7060 0.7060 0.5920 0.5920 0.6647
0.6137 0.4825 0.1093 0.3977 0.3977 0.3471 0.2779 0.2779 0.3098 0.2983
0.2796 0.2049 0.2132 0.2552 0.2505 0.2425 0.2425 0.1764 0.1720 0.1671
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.54227373
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403766.33171605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42340495
PAW double counting = 61172.40862658 -59550.45008178
entropy T*S EENTRO = -0.00116748
eigenvalues EBANDS = -2537.38678486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06010810 eV
energy without entropy = -416.05894062 energy(sigma->0) = -416.05971894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11233
total energy-change (2. order) :-0.6591176E-01 (-0.2730397E-03)
number of electron 674.0000010 magnetization -0.2404103
augmentation part 200.1536245 magnetization -0.1474519
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.031956 electrons x Angstroem
Tr[quadrupol] -14389.389428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.513811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24330E-01 rms(broyden)= 0.24329E-01
rms(prec ) = 0.27177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
23.6590 7.8113 2.5140 2.5140 2.0364 2.0364 1.9866 1.4150 1.4150 1.3787
1.3787 1.0171 1.0171 0.8145 0.8145 0.7135 0.7135 0.6566 0.6493 0.6493
0.6087 0.6087 0.4616 0.1093 0.3814 0.3636 0.2779 0.2779 0.3283 0.3051
0.2950 0.2754 0.2049 0.2132 0.2556 0.2500 0.2424 0.2424 0.1764 0.1720
0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.13847427
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403763.10688281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34592827
PAW double counting = 61172.85823622 -59550.90168344
entropy T*S EENTRO = -0.00125891
eigenvalues EBANDS = -2540.19417027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12601986 eV
energy without entropy = -416.12476095 energy(sigma->0) = -416.12560022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11306
total energy-change (2. order) :-0.9334008E-01 (-0.2154684E-03)
number of electron 674.0000010 magnetization -0.2146021
augmentation part 200.1536641 magnetization -0.1233714
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.043817 electrons x Angstroem
Tr[quadrupol] -14389.303100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -1.944929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21660E-01 rms(broyden)= 0.21659E-01
rms(prec ) = 0.25120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4860
23.6526 9.0858 2.6526 2.6526 2.0359 2.0359 1.9059 1.4254 1.4254 1.5168
1.5168 1.0263 1.0263 0.8205 0.8205 0.7197 0.7197 0.6919 0.6919 0.6724
0.6083 0.6083 0.4961 0.1093 0.4130 0.3664 0.3664 0.2779 0.2779 0.3205
0.3042 0.2911 0.2751 0.2049 0.2132 0.2553 0.2502 0.2423 0.2423 0.1764
0.1720 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.70732907
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403760.97216352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24556202
PAW double counting = 61180.03524831 -59558.15966997
entropy T*S EENTRO = -0.00164102
eigenvalues EBANDS = -2541.80936166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21935994 eV
energy without entropy = -416.21771892 energy(sigma->0) = -416.21881293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10868
total energy-change (2. order) :-0.6746861E-01 (-0.8591787E-04)
number of electron 674.0000010 magnetization -0.1558704
augmentation part 200.1549711 magnetization -0.0817558
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.053692 electrons x Angstroem
Tr[quadrupol] -14389.294811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction -2.223084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16709E-01 rms(broyden)= 0.16708E-01
rms(prec ) = 0.19094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
23.5411 10.2777 2.7474 2.7474 2.0385 2.0385 1.9297 1.9297 1.4318 1.4318
1.2327 1.0229 1.0229 0.8150 0.8150 0.7180 0.7180 0.7910 0.7910 0.6001
0.6001 0.6623 0.6148 0.4455 0.1093 0.3735 0.3735 0.2779 0.2779 0.3300
0.3054 0.2989 0.2803 0.2049 0.2132 0.2609 0.2562 0.2499 0.2424 0.2424
0.1764 0.1720 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42914631
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403760.85877499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.17948523
PAW double counting = 61182.78534687 -59560.95419765
entropy T*S EENTRO = -0.00180881
eigenvalues EBANDS = -2541.60136234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28682855 eV
energy without entropy = -416.28501973 energy(sigma->0) = -416.28622561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.3557099E-01 (-0.5310981E-04)
number of electron 674.0000010 magnetization -0.1006813
augmentation part 200.1559855 magnetization -0.0507926
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.063648 electrons x Angstroem
Tr[quadrupol] -14389.332128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -2.445398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10179E-01 rms(broyden)= 0.10178E-01
rms(prec ) = 0.10512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
23.2453 10.8976 2.7239 1.8688 1.8688 2.0445 2.0445 1.6828 1.6828 0.9667
0.9667 0.8017 0.8017 0.7413 0.7413 0.7563 0.6131 0.5185 0.5185 0.5428
0.4024 0.3591 0.3514 0.3514 0.3063 0.3063 0.3041 0.1764 0.1718 0.1675
0.1670 0.1993 0.1997 0.2141 0.2768 0.2501 0.2501 0.2417 0.2506 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.20679810
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403761.96473792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15109903
PAW double counting = 61181.94515832 -59560.12634524
entropy T*S EENTRO = -0.00187327
eigenvalues EBANDS = -2540.26783537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32239954 eV
energy without entropy = -416.32052626 energy(sigma->0) = -416.32177511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10350
total energy-change (2. order) :-0.5116501E-02 (-0.1588842E-04)
number of electron 674.0000010 magnetization -0.0242723
augmentation part 200.1551897 magnetization 0.0110039
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.067746 electrons x Angstroem
Tr[quadrupol] -14389.345492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -2.602851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67773E-02 rms(broyden)= 0.67771E-02
rms(prec ) = 0.70629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
23.0847 11.4002 2.7126 1.8931 1.8931 2.1034 2.1034 1.6982 1.6982 1.0820
1.0820 0.8039 0.8039 0.7465 0.7465 0.6992 0.6652 0.6652 0.5297 0.5297
0.4079 0.3880 0.3585 0.3585 0.3418 0.3055 0.3055 0.3042 0.1674 0.1669
0.1764 0.1720 0.2019 0.2019 0.2141 0.2773 0.2502 0.2502 0.2409 0.2498
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04932905
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403762.75452920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15489509
PAW double counting = 61180.97197067 -59559.14416166
entropy T*S EENTRO = -0.00186124
eigenvalues EBANDS = -2539.33849557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32751604 eV
energy without entropy = -416.32565480 energy(sigma->0) = -416.32689562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.3488622E-02 (-0.1318658E-04)
number of electron 674.0000010 magnetization -0.0129459
augmentation part 200.1551182 magnetization 0.0038784
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.073661 electrons x Angstroem
Tr[quadrupol] -14389.378187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction -2.610334 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40232E-02 rms(broyden)= 0.40228E-02
rms(prec ) = 0.48752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
22.9852 11.7475 2.7214 1.8913 1.8913 2.2522 2.2522 1.7036 1.7036 1.3726
1.0031 1.0031 0.8003 0.8003 0.7303 0.7303 0.6614 0.6614 0.5230 0.5230
0.5378 0.4005 0.3635 0.3524 0.3524 0.3234 0.3039 0.3039 0.3052 0.1674
0.1669 0.1722 0.1764 0.2027 0.2027 0.2137 0.2754 0.2513 0.2513 0.2502
0.2405 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.04182186
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403763.71288946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15666750
PAW double counting = 61180.39222458 -59558.57050224
entropy T*S EENTRO = -0.00189075
eigenvalues EBANDS = -2538.37177297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33100466 eV
energy without entropy = -416.32911391 energy(sigma->0) = -416.33037441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8391
total energy-change (2. order) :-0.2703894E-02 (-0.5055007E-05)
number of electron 674.0000010 magnetization -0.0172527
augmentation part 200.1546158 magnetization -0.0066637
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.077513 electrons x Angstroem
Tr[quadrupol] -14389.402185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000176 eV
added-field ion interaction -2.746818 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34392E-02 rms(broyden)= 0.34390E-02
rms(prec ) = 0.42763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
22.9733 11.9275 2.6353 2.3959 2.3959 1.8869 1.8869 1.7086 1.7086 1.4043
1.0651 1.0651 0.8029 0.8029 0.7615 0.7615 0.6733 0.6733 0.5354 0.5354
0.5412 0.4355 0.3813 0.3629 0.3525 0.3525 0.3031 0.3031 0.1674 0.1669
0.1721 0.1764 0.2028 0.2028 0.2133 0.3052 0.2983 0.2754 0.2508 0.2508
0.2502 0.2403 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90532048
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403764.72158562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.15897697
PAW double counting = 61179.61544339 -59557.79740875
entropy T*S EENTRO = -0.00190162
eigenvalues EBANDS = -2537.22789024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33370855 eV
energy without entropy = -416.33180694 energy(sigma->0) = -416.33307468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7676
total energy-change (2. order) :-0.2125786E-02 (-0.2939426E-05)
number of electron 674.0000010 magnetization -0.0123801
augmentation part 200.1542180 magnetization -0.0039734
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.081039 electrons x Angstroem
Tr[quadrupol] -14389.434841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction -2.629977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28841E-02 rms(broyden)= 0.28839E-02
rms(prec ) = 0.36292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
22.9844 12.0563 3.2188 2.5867 1.8917 1.8917 2.0051 1.6985 1.6985 1.6170
1.1555 1.1555 0.8013 0.8013 0.7800 0.7800 0.7071 0.7071 0.6196 0.6196
0.5298 0.5298 0.3823 0.3823 0.3537 0.3466 0.3466 0.3112 0.3112 0.3054
0.1674 0.1669 0.1722 0.1764 0.1976 0.2025 0.2136 0.2870 0.2742 0.2505
0.2505 0.2499 0.2403 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.02214567
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403765.55822112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16033268
PAW double counting = 61179.20049791 -59557.38752067
entropy T*S EENTRO = -0.00192157
eigenvalues EBANDS = -2536.50648405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33583434 eV
energy without entropy = -416.33391277 energy(sigma->0) = -416.33519381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7318
total energy-change (2. order) :-0.1373808E-02 (-0.2057220E-05)
number of electron 674.0000010 magnetization -0.0072633
augmentation part 200.1541744 magnetization -0.0016801
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.084093 electrons x Angstroem
Tr[quadrupol] -14389.465318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction -2.478182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22010E-02 rms(broyden)= 0.22007E-02
rms(prec ) = 0.26137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
16.8208 12.0646 3.3739 2.4684 1.7025 1.7025 2.0015 1.8187 1.4053 1.0264
1.0264 0.8553 0.8553 0.7101 0.7101 0.6697 0.5720 0.5720 0.4485 0.4485
0.4626 0.3976 0.1667 0.1683 0.1744 0.1744 0.1763 0.3632 0.3523 0.3379
0.2130 0.3043 0.3043 0.2798 0.2816 0.2684 0.2495 0.2384 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17392596
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403766.33292307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16209959
PAW double counting = 61178.77879904 -59556.96845634
entropy T*S EENTRO = -0.00192655
eigenvalues EBANDS = -2535.88406359
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33720815 eV
energy without entropy = -416.33528160 energy(sigma->0) = -416.33656596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6756
total energy-change (2. order) :-0.4188203E-03 (-0.1114431E-05)
number of electron 674.0000010 magnetization -0.0084012
augmentation part 200.1541020 magnetization -0.0039785
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.085736 electrons x Angstroem
Tr[quadrupol] -14389.501260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -2.015000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12217E-02 rms(broyden)= 0.12213E-02
rms(prec ) = 0.14231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
17.1092 12.1820 3.5573 2.5689 2.2766 1.7257 1.7257 1.5541 1.5541 0.9815
0.9815 0.9916 0.7123 0.7123 0.8186 0.8186 0.6335 0.5517 0.5517 0.4567
0.4567 0.4376 0.3834 0.3635 0.1640 0.1640 0.1665 0.1712 0.1763 0.3477
0.2127 0.3261 0.3010 0.3010 0.2797 0.2759 0.2650 0.2497 0.2383 0.2418
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63709930
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403766.81798362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16445975
PAW double counting = 61178.48186731 -59556.66845037
entropy T*S EENTRO = -0.00190794
eigenvalues EBANDS = -2535.86804822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33762697 eV
energy without entropy = -416.33571903 energy(sigma->0) = -416.33699099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6637
total energy-change (2. order) :-0.7297827E-03 (-0.7168732E-06)
number of electron 674.0000010 magnetization -0.0121017
augmentation part 200.1537925 magnetization -0.0082629
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.088589 electrons x Angstroem
Tr[quadrupol] -14389.346050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -5.253853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16892E-02 rms(broyden)= 0.16889E-02
rms(prec ) = 0.22901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
16.9863 12.1968 3.6818 2.6420 2.3148 1.7275 1.7275 1.6615 1.6615 1.0848
1.0111 1.0111 0.7114 0.7114 0.8201 0.8201 0.6213 0.6213 0.5672 0.4522
0.4522 0.4562 0.4240 0.1418 0.3701 0.3569 0.3569 0.1667 0.1667 0.1717
0.1763 0.2132 0.3243 0.2998 0.2998 0.2795 0.2746 0.2639 0.2498 0.2384
0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.39823166
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403767.26339048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16544279
PAW double counting = 61178.35566495 -59556.54254750
entropy T*S EENTRO = -0.00191859
eigenvalues EBANDS = -2532.18517640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33835675 eV
energy without entropy = -416.33643816 energy(sigma->0) = -416.33771722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5405
total energy-change (2. order) :-0.4039747E-03 (-0.3150728E-06)
number of electron 674.0000010 magnetization -0.0161851
augmentation part 200.1536793 magnetization -0.0118647
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.090580 electrons x Angstroem
Tr[quadrupol] -14389.280589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction -6.723162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17407E-02 rms(broyden)= 0.17404E-02
rms(prec ) = 0.24446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
16.7749 12.1748 4.0387 2.6780 2.3761 1.7152 1.7152 1.7424 1.7424 1.1999
1.0060 1.0060 0.9126 0.9126 0.7136 0.7136 0.6850 0.6850 0.5601 0.4612
0.4612 0.4513 0.4428 0.1393 0.3764 0.3757 0.1667 0.1667 0.1717 0.1763
0.3515 0.3319 0.2132 0.3021 0.3021 0.2821 0.2790 0.2688 0.2568 0.2498
0.2382 0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92891304
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403767.49188857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16584435
PAW double counting = 61178.30772080 -59556.49496114
entropy T*S EENTRO = -0.00192046
eigenvalues EBANDS = -2530.48780557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33876072 eV
energy without entropy = -416.33684026 energy(sigma->0) = -416.33812057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5299
total energy-change (2. order) :-0.3310933E-03 (-0.2514198E-06)
number of electron 674.0000010 magnetization -0.0065768
augmentation part 200.1537187 magnetization -0.0015960
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.091026 electrons x Angstroem
Tr[quadrupol] -14389.271625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -7.027887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10041E-02 rms(broyden)= 0.10036E-02
rms(prec ) = 0.10386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3887
16.6343 12.2357 4.3208 2.7711 2.2985 1.7159 1.7159 1.7820 1.7820 1.2055
0.9957 0.9957 0.9070 0.9070 0.7162 0.7162 0.6847 0.6583 0.5558 0.5558
0.5866 0.0570 0.5049 0.4495 0.3890 0.3749 0.3711 0.1669 0.1669 0.1763
0.1717 0.3459 0.3310 0.2127 0.3047 0.2938 0.2784 0.2782 0.2689 0.2369
0.2420 0.2420 0.2493 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.62418525
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403767.69592180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16622487
PAW double counting = 61178.26035169 -59556.44802842
entropy T*S EENTRO = -0.00191549
eigenvalues EBANDS = -2529.97932474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33909182 eV
energy without entropy = -416.33717633 energy(sigma->0) = -416.33845332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5852
total energy-change (2. order) :-0.1429321E-03 (-0.2491462E-06)
number of electron 674.0000010 magnetization -0.0073859
augmentation part 200.1536619 magnetization -0.0045966
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.091218 electrons x Angstroem
Tr[quadrupol] -14389.289348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -6.770584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10868E-02 rms(broyden)= 0.10863E-02
rms(prec ) = 0.14831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2910
11.4062 11.4062 3.8735 2.5851 1.7696 1.7696 2.2288 1.7525 1.4900 0.9526
0.9526 0.9077 0.9077 0.6751 0.6751 0.6496 0.6496 0.6288 0.6288 0.0358
0.4707 0.4328 0.3994 0.3743 0.1761 0.1716 0.1668 0.1670 0.3440 0.3377
0.3158 0.2961 0.2300 0.2815 0.2738 0.2778 0.2509 0.2408 0.2447 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.88148719
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403767.91777715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16707767
PAW double counting = 61178.26567469 -59556.45388530
entropy T*S EENTRO = -0.00191362
eigenvalues EBANDS = -2530.01523506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33923475 eV
energy without entropy = -416.33732113 energy(sigma->0) = -416.33859688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3298
total energy-change (2. order) :-0.7692006E-04 (-0.4943565E-07)
number of electron 674.0000010 magnetization -0.0092471
augmentation part 200.1536682 magnetization -0.0063777
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.091157 electrons x Angstroem
Tr[quadrupol] -14389.289007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -6.766033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89862E-03 rms(broyden)= 0.89809E-03
rms(prec ) = 0.12013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
11.4283 11.4283 3.8877 2.5664 2.2869 1.7757 1.7757 1.7520 1.4845 1.0306
1.0306 0.9095 0.9095 0.6771 0.6771 0.6572 0.6572 0.6592 0.6592 0.5913
0.0459 0.4691 0.4002 0.3812 0.3812 0.1762 0.1717 0.1668 0.1670 0.3531
0.3377 0.3149 0.2955 0.2955 0.2288 0.2748 0.2734 0.2510 0.2396 0.2448
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.88603906
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403767.95151982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16708780
PAW double counting = 61178.22763078 -59556.41589331
entropy T*S EENTRO = -0.00191305
eigenvalues EBANDS = -2529.98607995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33931167 eV
energy without entropy = -416.33739862 energy(sigma->0) = -416.33867399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2971
total energy-change (2. order) :-0.9113282E-04 (-0.2699393E-07)
number of electron 674.0000010 magnetization -0.0052292
augmentation part 200.1537032 magnetization -0.0020552
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.090882 electrons x Angstroem
Tr[quadrupol] -14389.300737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -6.474442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84969E-03 rms(broyden)= 0.84912E-03
rms(prec ) = 0.10876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
11.4367 11.4367 3.9471 2.5251 2.5251 1.7618 1.7618 1.8858 1.5058 1.2998
0.9158 0.9158 0.9253 0.9253 0.6717 0.6717 0.6599 0.6599 0.6383 0.6383
0.0454 0.4700 0.4700 0.3857 0.3857 0.1762 0.1717 0.1668 0.1670 0.3637
0.3535 0.3414 0.3152 0.2996 0.2874 0.2289 0.2753 0.2719 0.2508 0.2390
0.2437 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.17763060
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403767.94515940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16683014
PAW double counting = 61178.19407825 -59556.38196926
entropy T*S EENTRO = -0.00191336
eigenvalues EBANDS = -2530.28423659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33940280 eV
energy without entropy = -416.33748944 energy(sigma->0) = -416.33876502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4538
total energy-change (2. order) :-0.1920456E-03 (-0.1473582E-06)
number of electron 674.0000010 magnetization -0.0041401
augmentation part 200.1537063 magnetization -0.0020639
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.090703 electrons x Angstroem
Tr[quadrupol] -14389.311766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction -6.191061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62866E-03 rms(broyden)= 0.62789E-03
rms(prec ) = 0.83922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
11.4084 11.4084 4.3014 2.8044 2.5900 1.7706 1.7706 2.0682 1.5966 1.3728
0.9407 0.9407 0.9657 0.9657 0.6689 0.6689 0.6636 0.6636 0.6415 0.6415
0.0440 0.5847 0.4909 0.4080 0.1761 0.1713 0.1667 0.1670 0.3676 0.3676
0.3522 0.3367 0.3153 0.3047 0.3047 0.2244 0.2885 0.2778 0.2711 0.2503
0.2360 0.2427 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.46101316
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403767.99746045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16674967
PAW double counting = 61178.22065294 -59556.40826565
entropy T*S EENTRO = -0.00191398
eigenvalues EBANDS = -2530.51570737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33959485 eV
energy without entropy = -416.33768087 energy(sigma->0) = -416.33895686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3673
total energy-change (2. order) :-0.1603248E-03 (-0.9392903E-07)
number of electron 674.0000010 magnetization -0.0046545
augmentation part 200.1536882 magnetization -0.0030059
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.090493 electrons x Angstroem
Tr[quadrupol] -14389.335877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction -5.636756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42219E-03 rms(broyden)= 0.42104E-03
rms(prec ) = 0.52206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
11.6620 11.6620 4.6916 2.9621 2.5898 1.7708 1.7708 2.2238 1.6733 1.4045
0.9439 0.9439 0.9708 0.9708 0.6630 0.6630 0.6724 0.6724 0.6376 0.6376
0.6523 0.5797 0.0435 0.4582 0.3630 0.3630 0.3702 0.3702 0.3470 0.1761
0.1709 0.1668 0.1672 0.2083 0.3158 0.3058 0.2944 0.2800 0.2708 0.2640
0.2373 0.2502 0.2419 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.01531907
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403768.02099878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16665642
PAW double counting = 61178.23871928 -59556.42620378
entropy T*S EENTRO = -0.00191199
eigenvalues EBANDS = -2531.04667223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33975517 eV
energy without entropy = -416.33784319 energy(sigma->0) = -416.33911784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.9263643E-04 (-0.5191406E-07)
number of electron 674.0000010 magnetization -0.0038391
augmentation part 200.1536708 magnetization -0.0023141
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.090354 electrons x Angstroem
Tr[quadrupol] -14389.346912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -5.358541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32127E-03 rms(broyden)= 0.31976E-03
rms(prec ) = 0.32784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
12.2697 5.2833 5.2833 2.9270 2.2505 2.2505 1.5254 1.2622 1.2622 0.9823
0.9823 0.9926 0.7027 0.7027 0.7642 0.7214 0.7073 0.6548 0.6548 0.0269
0.4632 0.4632 0.4078 0.4106 0.1739 0.1668 0.1668 0.3698 0.3518 0.2090
0.3208 0.3036 0.3036 0.2297 0.2659 0.2780 0.2773 0.2500 0.2393 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29353516
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403768.02833923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16660096
PAW double counting = 61178.21797835 -59556.40534527
entropy T*S EENTRO = -0.00191430
eigenvalues EBANDS = -2531.31770031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33984781 eV
energy without entropy = -416.33793351 energy(sigma->0) = -416.33920971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3125
total energy-change (2. order) :-0.6410771E-04 (-0.3305750E-07)
number of electron 674.0000010 magnetization -0.0037342
augmentation part 200.1536694 magnetization -0.0025359
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.090150 electrons x Angstroem
Tr[quadrupol] -14389.358035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction -5.077445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25971E-03 rms(broyden)= 0.25785E-03
rms(prec ) = 0.28758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2210
12.3088 5.5967 5.5967 3.3858 2.2815 2.1587 1.7693 1.3133 1.3133 0.9832
0.9832 0.9861 0.7022 0.7022 0.7970 0.7970 0.7141 0.6414 0.6073 0.6073
0.0293 0.4561 0.4561 0.4182 0.3984 0.1739 0.1670 0.1667 0.3516 0.1996
0.3216 0.3099 0.3099 0.2973 0.2260 0.2767 0.2693 0.2564 0.2500 0.2428
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57463194
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403768.01966461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16650936
PAW double counting = 61178.21725426 -59556.40462606
entropy T*S EENTRO = -0.00191368
eigenvalues EBANDS = -2531.60743995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33991192 eV
energy without entropy = -416.33799823 energy(sigma->0) = -416.33927402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3292
total energy-change (2. order) :-0.5982058E-04 (-0.4468791E-07)
number of electron 674.0000010 magnetization -0.0021443
augmentation part 200.1536788 magnetization -0.0010419
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.089876 electrons x Angstroem
Tr[quadrupol] -14389.369769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -4.793864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26619E-03 rms(broyden)= 0.26438E-03
rms(prec ) = 0.29129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
12.3164 5.4640 5.4640 3.5832 2.3144 2.1454 2.1454 1.2870 1.2870 1.0107
1.0107 1.0620 0.9231 0.7049 0.7049 0.7384 0.7153 0.7263 0.6298 0.6298
0.0239 0.4529 0.4529 0.4191 0.4191 0.3959 0.1739 0.1670 0.1668 0.1839
0.3455 0.2096 0.3219 0.3079 0.3079 0.2920 0.2767 0.2706 0.2520 0.2501
0.2396 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.85821426
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403768.01423902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16644618
PAW double counting = 61178.22171638 -59556.40916770
entropy T*S EENTRO = -0.00191254
eigenvalues EBANDS = -2531.89636612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33997174 eV
energy without entropy = -416.33805920 energy(sigma->0) = -416.33933422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.1990536E-04 (-0.1713932E-07)
number of electron 674.0000010 magnetization -0.0015465
augmentation part 200.1536694 magnetization -0.0008745
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.089732 electrons x Angstroem
Tr[quadrupol] -14389.382130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000236 eV
added-field ion interaction -4.518428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19260E-03 rms(broyden)= 0.19010E-03
rms(prec ) = 0.22471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
12.3499 5.6057 5.6057 3.8726 2.3117 2.1670 2.1670 1.3860 1.0543 1.0543
1.1335 1.1335 0.9320 0.7162 0.7162 0.8048 0.7461 0.6954 0.6954 0.6036
0.6036 0.0274 0.4451 0.4451 0.4246 0.3978 0.3566 0.1670 0.1666 0.1739
0.1829 0.2096 0.3228 0.3177 0.3091 0.2354 0.2917 0.2917 0.2762 0.2711
0.2429 0.2500 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.13365125
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403768.01339081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16646026
PAW double counting = 61178.23187834 -59556.41938944
entropy T*S EENTRO = -0.00191256
eigenvalues EBANDS = -2532.17262551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33999164 eV
energy without entropy = -416.33807908 energy(sigma->0) = -416.33935412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2748
total energy-change (2. order) :-0.1580887E-04 (-0.1857791E-07)
number of electron 674.0000010 magnetization -0.0012505
augmentation part 200.1536624 magnetization -0.0007716
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.089586 electrons x Angstroem
Tr[quadrupol] -14389.408130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -3.976535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14318E-03 rms(broyden)= 0.13980E-03
rms(prec ) = 0.16704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
12.4274 5.7731 5.7731 3.9542 2.4555 2.2166 2.0086 1.4331 1.1121 1.1121
1.2382 1.2382 0.9836 0.8967 0.7023 0.7023 0.7476 0.7396 0.6986 0.6048
0.6048 0.0447 0.5461 0.4906 0.4247 0.3987 0.3987 0.1671 0.1666 0.1738
0.1829 0.3457 0.2082 0.3230 0.3094 0.3094 0.2234 0.2921 0.2783 0.2707
0.2429 0.2486 0.2504 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.67554442
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403768.00788725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16641712
PAW double counting = 61178.23667113 -59556.42421357
entropy T*S EENTRO = -0.00191298
eigenvalues EBANDS = -2532.71996315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34000745 eV
energy without entropy = -416.33809447 energy(sigma->0) = -416.33936979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.1674477E-04 (-0.2261228E-07)
number of electron 674.0000010 magnetization -0.0009046
augmentation part 200.1536555 magnetization -0.0005688
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.089393 electrons x Angstroem
Tr[quadrupol] -14389.515327
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -1.834233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12382E-03 rms(broyden)= 0.11989E-03
rms(prec ) = 0.15567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
11.9438 6.7244 4.7402 3.5815 2.3948 2.0949 1.8690 1.6905 1.3772 1.1654
1.0064 0.8712 0.8712 0.6698 0.6698 0.7187 0.6895 0.5479 0.5479 0.5401
0.0576 0.4450 0.4353 0.3790 0.1668 0.1665 0.3569 0.1875 0.2066 0.3271
0.2769 0.2769 0.3126 0.3057 0.2254 0.2735 0.2712 0.2420 0.2527 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81784797
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403768.00462912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16639052
PAW double counting = 61178.23424576 -59556.42181271
entropy T*S EENTRO = -0.00191348
eigenvalues EBANDS = -2534.86548996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34002420 eV
energy without entropy = -416.33811071 energy(sigma->0) = -416.33938637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2835
total energy-change (2. order) :-0.8620817E-05 (-0.2537904E-07)
number of electron 674.0000010 magnetization -0.0009046
augmentation part 200.1536555 magnetization -0.0005688
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.089462 electrons x Angstroem
Tr[quadrupol] -14389.541751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000234 eV
added-field ion interaction -1.301812 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35026855
Ewald energy TEWEN = 353856.78470351
-Hartree energ DENC = -403767.99690670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.16634843
PAW double counting = 61178.23725593 -59556.42484992
entropy T*S EENTRO = -0.00191407
eigenvalues EBANDS = -2535.40557186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34003282 eV
energy without entropy = -416.33811875 energy(sigma->0) = -416.33939479
--------------------------------------------------------------------------------------------------------
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 -73.8647 2 -73.8560 3 -73.8573 4 -73.8658 5 -73.8661
6 -73.8667 7 -73.8619 8 -73.8684 9 -73.8730 10 -73.8542
11 -73.8660 12 -73.8533 13 -73.8692 14 -73.8635 15 -73.8690
16 -73.8593 17 -74.3777 18 -74.3899 19 -74.3755 20 -74.3785
21 -74.3758 22 -74.3877 23 -74.3718 24 -74.3945 25 -74.3809
26 -74.3776 27 -74.3805 28 -74.3772 29 -74.3881 30 -74.3855
31 -74.3843 32 -74.3901 33 -74.4031 34 -74.3797 35 -74.4049
36 -74.3845 37 -74.3763 38 -74.3698 39 -74.3787 40 -74.3799
41 -74.3833 42 -74.3781 43 -74.3821 44 -74.3785 45 -74.3654
46 -74.3789 47 -74.4037 48 -74.3701 49 -73.8782 50 -73.8472
51 -73.8964 52 -73.8631 53 -73.9211 54 -73.8366 55 -73.8738
56 -73.8653 57 -73.8599 58 -73.8605 59 -73.8626 60 -73.8687
61 -73.8752 62 -73.9120 63 -73.8533 64 -73.8715 65 -39.8347
66 -39.2942 67 -39.4010 68 -39.9042 69 -76.6815 70 -76.2430
71 -76.7870 72 -76.2207 73 -95.2098
E-fermi : -0.2132 XC(G=0): -5.1291 alpha+bet : -5.3857
Fermi energy: -0.2132173174
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4608 1.00000
2 -21.0137 1.00000
3 -20.6632 1.00000
4 -19.8608 1.00000
5 -11.7607 1.00000
6 -9.8143 1.00000
7 -9.3897 1.00000
8 -8.4485 1.00000
9 -8.3812 1.00000
10 -7.9772 1.00000
11 -7.9739 1.00000
12 -7.9717 1.00000
13 -7.9706 1.00000
14 -7.9683 1.00000
15 -7.9647 1.00000
16 -7.3508 1.00000
17 -7.2908 1.00000
18 -7.1271 1.00000
19 -7.0439 1.00000
20 -7.0416 1.00000
21 -7.0375 1.00000
22 -6.9111 1.00000
23 -6.9017 1.00000
24 -6.8991 1.00000
25 -6.8986 1.00000
26 -6.8932 1.00000
27 -6.8842 1.00000
28 -6.8820 1.00000
29 -6.8784 1.00000
30 -6.8756 1.00000
31 -6.8181 1.00000
32 -6.4760 1.00000
33 -6.4391 1.00000
34 -6.4375 1.00000
35 -6.4361 1.00000
36 -6.1551 1.00000
37 -6.1384 1.00000
38 -6.1379 1.00000
39 -6.1349 1.00000
40 -6.1334 1.00000
41 -6.1303 1.00000
42 -6.1280 1.00000
43 -6.1259 1.00000
44 -6.1252 1.00000
45 -6.1235 1.00000
46 -6.1215 1.00000
47 -6.1192 1.00000
48 -6.1177 1.00000
49 -6.1153 1.00000
50 -6.1123 1.00000
51 -6.0336 1.00000
52 -6.0298 1.00000
53 -6.0280 1.00000
54 -5.9733 1.00000
55 -5.9699 1.00000
56 -5.9685 1.00000
57 -5.9661 1.00000
58 -5.9643 1.00000
59 -5.9619 1.00000
60 -5.8067 1.00000
61 -5.7773 1.00000
62 -5.7736 1.00000
63 -5.7706 1.00000
64 -5.7666 1.00000
65 -5.7630 1.00000
66 -5.6529 1.00000
67 -5.6507 1.00000
68 -5.6463 1.00000
69 -5.6444 1.00000
70 -5.6422 1.00000
71 -5.6411 1.00000
72 -5.3772 1.00000
73 -5.3022 1.00000
74 -5.3002 1.00000
75 -5.2977 1.00000
76 -5.2954 1.00000
77 -5.2931 1.00000
78 -5.2795 1.00000
79 -5.2062 1.00000
80 -5.2031 1.00000
81 -5.1777 1.00000
82 -5.1662 1.00000
83 -5.1475 1.00000
84 -5.1370 1.00000
85 -5.1331 1.00000
86 -5.1310 1.00000
87 -5.1172 1.00000
88 -5.0985 1.00000
89 -5.0958 1.00000
90 -5.0925 1.00000
91 -5.0920 1.00000
92 -5.0909 1.00000
93 -5.0733 1.00000
94 -4.9807 1.00000
95 -4.6979 1.00000
96 -4.6931 1.00000
97 -4.6880 1.00000
98 -4.6819 1.00000
99 -4.6799 1.00000
100 -4.6749 1.00000
101 -4.6366 1.00000
102 -4.6328 1.00000
103 -4.6282 1.00000
104 -4.6269 1.00000
105 -4.6248 1.00000
106 -4.6224 1.00000
107 -4.6222 1.00000
108 -4.6208 1.00000
109 -4.6189 1.00000
110 -4.6171 1.00000
111 -4.6127 1.00000
112 -4.5975 1.00000
113 -4.5013 1.00000
114 -4.4948 1.00000
115 -4.4901 1.00000
116 -4.4894 1.00000
117 -4.4863 1.00000
118 -4.4847 1.00000
119 -4.2332 1.00000
120 -4.2316 1.00000
121 -4.2076 1.00000
122 -4.2049 1.00000
123 -4.1989 1.00000
124 -4.1921 1.00000
125 -4.1899 1.00000
126 -4.1857 1.00000
127 -4.1831 1.00000
128 -4.1175 1.00000
129 -4.1161 1.00000
130 -4.1124 1.00000
131 -4.0739 1.00000
132 -4.0555 1.00000
133 -4.0503 1.00000
134 -4.0431 1.00000
135 -4.0391 1.00000
136 -4.0342 1.00000
137 -4.0331 1.00000
138 -3.9771 1.00000
139 -3.9015 1.00000
140 -3.8974 1.00000
141 -3.8961 1.00000
142 -3.8928 1.00000
143 -3.8873 1.00000
144 -3.8849 1.00000
145 -3.8778 1.00000
146 -3.8776 1.00000
147 -3.8416 1.00000
148 -3.7664 1.00000
149 -3.7646 1.00000
150 -3.6704 1.00000
151 -3.6671 1.00000
152 -3.6633 1.00000
153 -3.6607 1.00000
154 -3.6574 1.00000
155 -3.6530 1.00000
156 -3.5772 1.00000
157 -3.5727 1.00000
158 -3.5638 1.00000
159 -3.5555 1.00000
160 -3.4176 1.00000
161 -3.4112 1.00000
162 -3.4074 1.00000
163 -3.4057 1.00000
164 -3.4014 1.00000
165 -3.4011 1.00000
166 -3.3501 1.00000
167 -3.3056 1.00000
168 -3.3049 1.00000
169 -3.2976 1.00000
170 -3.2947 1.00000
171 -3.2888 1.00000
172 -3.2847 1.00000
173 -3.2620 1.00000
174 -3.2567 1.00000
175 -3.2369 1.00000
176 -3.2322 1.00000
177 -3.2211 1.00000
178 -3.2177 1.00000
179 -3.2149 1.00000
180 -3.2121 1.00000
181 -3.2111 1.00000
182 -3.2089 1.00000
183 -3.2057 1.00000
184 -3.2035 1.00000
185 -3.2013 1.00000
186 -3.2004 1.00000
187 -3.1973 1.00000
188 -3.1945 1.00000
189 -3.1926 1.00000
190 -3.1887 1.00000
191 -3.1868 1.00000
192 -3.1835 1.00000
193 -3.1814 1.00000
194 -3.1400 1.00000
195 -3.1039 1.00000
196 -3.0807 1.00000
197 -3.0714 1.00000
198 -3.0674 1.00000
199 -3.0644 1.00000
200 -3.0476 1.00000
201 -3.0371 1.00000
202 -3.0149 1.00000
203 -3.0104 1.00000
204 -3.0006 1.00000
205 -2.9961 1.00000
206 -2.9889 1.00000
207 -2.9514 1.00000
208 -2.9347 1.00000
209 -2.9153 1.00000
210 -2.9115 1.00000
211 -2.9050 1.00000
212 -2.8874 1.00000
213 -2.8836 1.00000
214 -2.8790 1.00000
215 -2.8749 1.00000
216 -2.8011 1.00000
217 -2.6271 1.00000
218 -2.5103 1.00000
219 -2.5080 1.00000
220 -2.5066 1.00000
221 -2.5004 1.00000
222 -2.4966 1.00000
223 -2.4963 1.00000
224 -2.4934 1.00000
225 -2.4454 1.00000
226 -2.4414 1.00000
227 -2.4377 1.00000
228 -2.4367 1.00000
229 -2.4327 1.00000
230 -2.4258 1.00000
231 -2.3849 1.00000
232 -2.3789 1.00000
233 -2.3738 1.00000
234 -2.3207 1.00000
235 -2.3040 1.00000
236 -2.2858 1.00000
237 -2.2376 1.00000
238 -2.2322 1.00000
239 -2.2315 1.00000
240 -2.2275 1.00000
241 -2.2262 1.00000
242 -2.2222 1.00000
243 -2.1513 1.00000
244 -2.1434 1.00000
245 -2.1408 1.00000
246 -2.1330 1.00000
247 -2.1040 1.00000
248 -2.0242 1.00000
249 -1.8611 1.00000
250 -1.8521 1.00000
251 -1.8452 1.00000
252 -1.8415 1.00000
253 -1.8405 1.00000
254 -1.8361 1.00000
255 -1.8002 1.00000
256 -1.7838 1.00000
257 -1.7664 1.00000
258 -1.7625 1.00000
259 -1.7586 1.00000
260 -1.7558 1.00000
261 -1.7548 1.00000
262 -1.7503 1.00000
263 -1.7275 1.00000
264 -1.7263 1.00000
265 -1.7230 1.00000
266 -1.7197 1.00000
267 -1.7181 1.00000
268 -1.7128 1.00000
269 -1.5560 1.00000
270 -1.5519 1.00000
271 -1.5469 1.00000
272 -1.5413 1.00000
273 -1.5396 1.00000
274 -1.5381 1.00000
275 -1.5002 1.00000
276 -1.4832 1.00000
277 -1.4805 1.00000
278 -1.4741 1.00000
279 -1.4652 1.00000
280 -1.4392 1.00000
281 -1.4343 1.00000
282 -1.4265 1.00000
283 -1.4251 1.00000
284 -1.4198 1.00000
285 -1.4044 1.00000
286 -1.3927 1.00000
287 -1.3904 1.00000
288 -1.2937 1.00000
289 -1.2769 1.00000
290 -1.2717 1.00000
291 -1.2690 1.00000
292 -1.2640 1.00000
293 -1.2584 1.00000
294 -1.2529 1.00000
295 -1.1577 1.00000
296 -1.1550 1.00000
297 -1.1518 1.00000
298 -0.9794 1.00000
299 -0.9712 1.00000
300 -0.9485 1.00000
301 -0.7528 1.00000
302 -0.7488 1.00000
303 -0.7458 1.00000
304 -0.7455 1.00000
305 -0.7420 1.00000
306 -0.7410 1.00000
307 -0.6816 1.00000
308 -0.6776 1.00000
309 -0.6061 1.00000
310 -0.5568 1.00000
311 -0.5497 1.00000
312 -0.5454 1.00000
313 -0.5432 1.00000
314 -0.5296 1.00000
315 -0.4972 1.00000
316 -0.4323 1.00000
317 -0.4205 1.00000
318 -0.4009 1.00000
319 -0.3451 1.00061
320 -0.3438 1.00069
321 -0.3425 1.00078
322 -0.2383 0.87109
323 -0.2271 0.72488
324 -0.1825 0.07338
325 -0.1810 0.06127
326 -0.1763 0.02775
327 -0.1758 0.02463
328 -0.1727 0.00754
329 -0.1691 -0.00837
330 -0.1683 -0.01106
331 -0.1661 -0.01814
332 -0.1649 -0.02134
333 -0.1582 -0.03262
334 -0.1563 -0.03415
335 -0.1512 -0.03542
336 -0.1124 -0.00761
337 -0.1118 -0.00730
338 -0.1089 -0.00601
339 0.0232 -0.00000
340 0.0479 -0.00000
341 0.0549 -0.00000
342 0.0648 -0.00000
343 0.0666 -0.00000
344 0.0689 -0.00000
345 0.0706 -0.00000
346 0.0792 -0.00000
347 0.0850 -0.00000
348 0.0884 -0.00000
349 0.0915 -0.00000
350 0.0931 -0.00000
351 0.0951 -0.00000
352 0.0972 -0.00000
353 0.1677 -0.00000
354 0.3728 -0.00000
355 0.3750 -0.00000
356 0.3760 -0.00000
357 0.4003 -0.00000
358 0.4007 -0.00000
359 0.4021 -0.00000
360 0.4590 -0.00000
361 0.7310 -0.00000
362 0.7415 -0.00000
363 0.7623 -0.00000
364 1.7507 0.00000
365 1.8546 0.00000
366 1.8559 0.00000
367 1.8560 0.00000
368 1.8576 0.00000
369 1.8589 0.00000
370 1.8650 0.00000
371 2.1137 0.00000
372 2.1530 0.00000
373 2.1659 0.00000
374 2.1705 0.00000
375 2.1802 0.00000
376 2.1873 0.00000
377 2.2095 0.00000
378 2.2322 0.00000
379 2.3203 0.00000
380 2.3816 0.00000
381 2.3926 0.00000
382 2.3953 0.00000
383 2.3969 0.00000
384 2.4303 0.00000
385 2.4542 0.00000
386 2.5205 0.00000
387 2.5303 0.00000
388 2.5365 0.00000
389 2.8653 0.00000
390 2.8697 0.00000
391 2.8827 0.00000
392 3.4534 0.00000
393 3.4978 0.00000
394 3.5029 0.00000
395 3.5208 0.00000
396 3.5417 0.00000
397 3.5738 0.00000
398 4.2816 0.00000
399 4.3445 0.00000
400 4.4369 0.00000
401 4.4782 0.00000
402 4.5082 0.00000
403 4.5451 0.00000
404 4.6342 0.00000
405 4.7902 0.00000
406 5.1149 0.00000
407 5.2515 0.00000
408 5.3299 0.00000
409 5.3410 0.00000
410 5.3752 0.00000
411 5.3851 0.00000
412 5.4180 0.00000
413 5.4408 0.00000
414 5.5415 0.00000
415 5.7074 0.00000
416 5.8151 0.00000
417 5.8257 0.00000
418 5.8762 0.00000
419 5.9211 0.00000
420 5.9456 0.00000
421 5.9601 0.00000
422 6.1417 0.00000
423 6.2614 0.00000
424 6.3043 0.00000
425 6.3743 0.00000
426 6.3974 0.00000
427 6.4061 0.00000
428 6.4614 0.00000
429 6.4804 0.00000
430 6.5503 0.00000
431 6.7137 0.00000
432 6.7433 0.00000
433 6.8245 0.00000
434 6.8407 0.00000
435 6.8680 0.00000
436 6.9000 0.00000
437 7.0075 0.00000
438 7.1130 0.00000
439 7.1662 0.00000
440 7.1912 0.00000
441 7.2359 0.00000
442 7.2767 0.00000
443 7.3188 0.00000
444 7.3365 0.00000
445 7.3695 0.00000
446 7.4233 0.00000
447 7.4591 0.00000
448 7.4914 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4607 1.00000
2 -21.0137 1.00000
3 -20.6631 1.00000
4 -19.8608 1.00000
5 -11.7606 1.00000
6 -9.5735 1.00000
7 -9.3872 1.00000
8 -8.8872 1.00000
9 -8.3826 1.00000
10 -8.2772 1.00000
11 -8.2746 1.00000
12 -8.2090 1.00000
13 -7.5743 1.00000
14 -7.3887 1.00000
15 -7.3868 1.00000
16 -7.2593 1.00000
17 -7.1654 1.00000
18 -7.0738 1.00000
19 -7.0575 1.00000
20 -7.0516 1.00000
21 -7.0463 1.00000
22 -7.0338 1.00000
23 -6.8796 1.00000
24 -6.8712 1.00000
25 -6.8413 1.00000
26 -6.8148 1.00000
27 -6.7145 1.00000
28 -6.7130 1.00000
29 -6.6771 1.00000
30 -6.6481 1.00000
31 -6.6453 1.00000
32 -6.5489 1.00000
33 -6.5440 1.00000
34 -6.5252 1.00000
35 -6.4673 1.00000
36 -6.4309 1.00000
37 -6.4295 1.00000
38 -6.4031 1.00000
39 -6.3245 1.00000
40 -6.3142 1.00000
41 -6.3121 1.00000
42 -6.2875 1.00000
43 -6.2834 1.00000
44 -6.1786 1.00000
45 -6.1728 1.00000
46 -6.1619 1.00000
47 -6.1241 1.00000
48 -6.0716 1.00000
49 -6.0640 1.00000
50 -6.0018 1.00000
51 -5.9998 1.00000
52 -5.9751 1.00000
53 -5.9714 1.00000
54 -5.9528 1.00000
55 -5.9483 1.00000
56 -5.9373 1.00000
57 -5.9249 1.00000
58 -5.9117 1.00000
59 -5.9102 1.00000
60 -5.9030 1.00000
61 -5.8974 1.00000
62 -5.8938 1.00000
63 -5.8900 1.00000
64 -5.8151 1.00000
65 -5.8134 1.00000
66 -5.7428 1.00000
67 -5.7400 1.00000
68 -5.6848 1.00000
69 -5.6541 1.00000
70 -5.6431 1.00000
71 -5.5719 1.00000
72 -5.5646 1.00000
73 -5.5551 1.00000
74 -5.5504 1.00000
75 -5.4846 1.00000
76 -5.4828 1.00000
77 -5.3784 1.00000
78 -5.3614 1.00000
79 -5.3193 1.00000
80 -5.2551 1.00000
81 -5.2425 1.00000
82 -5.1868 1.00000
83 -5.1832 1.00000
84 -5.1367 1.00000
85 -5.1251 1.00000
86 -5.1043 1.00000
87 -5.0472 1.00000
88 -5.0315 1.00000
89 -5.0174 1.00000
90 -5.0068 1.00000
91 -4.9914 1.00000
92 -4.9654 1.00000
93 -4.9519 1.00000
94 -4.9392 1.00000
95 -4.9233 1.00000
96 -4.8970 1.00000
97 -4.8412 1.00000
98 -4.8379 1.00000
99 -4.7820 1.00000
100 -4.7759 1.00000
101 -4.7359 1.00000
102 -4.7328 1.00000
103 -4.7111 1.00000
104 -4.7043 1.00000
105 -4.6934 1.00000
106 -4.6629 1.00000
107 -4.6588 1.00000
108 -4.5841 1.00000
109 -4.5817 1.00000
110 -4.5532 1.00000
111 -4.5362 1.00000
112 -4.5160 1.00000
113 -4.5120 1.00000
114 -4.4651 1.00000
115 -4.4615 1.00000
116 -4.4295 1.00000
117 -4.3340 1.00000
118 -4.3264 1.00000
119 -4.3185 1.00000
120 -4.2865 1.00000
121 -4.2801 1.00000
122 -4.2204 1.00000
123 -4.2112 1.00000
124 -4.1425 1.00000
125 -4.1277 1.00000
126 -4.1226 1.00000
127 -4.1191 1.00000
128 -4.0910 1.00000
129 -4.0893 1.00000
130 -4.0394 1.00000
131 -4.0225 1.00000
132 -4.0162 1.00000
133 -4.0125 1.00000
134 -4.0045 1.00000
135 -3.9720 1.00000
136 -3.9587 1.00000
137 -3.9445 1.00000
138 -3.9322 1.00000
139 -3.9159 1.00000
140 -3.9009 1.00000
141 -3.8933 1.00000
142 -3.8884 1.00000
143 -3.8543 1.00000
144 -3.8289 1.00000
145 -3.7935 1.00000
146 -3.7303 1.00000
147 -3.7266 1.00000
148 -3.7136 1.00000
149 -3.7118 1.00000
150 -3.7029 1.00000
151 -3.6958 1.00000
152 -3.6729 1.00000
153 -3.6507 1.00000
154 -3.6255 1.00000
155 -3.6127 1.00000
156 -3.5974 1.00000
157 -3.5866 1.00000
158 -3.5762 1.00000
159 -3.5520 1.00000
160 -3.5387 1.00000
161 -3.5107 1.00000
162 -3.5058 1.00000
163 -3.5013 1.00000
164 -3.4933 1.00000
165 -3.4889 1.00000
166 -3.4638 1.00000
167 -3.4488 1.00000
168 -3.4412 1.00000
169 -3.4295 1.00000
170 -3.3895 1.00000
171 -3.3812 1.00000
172 -3.3716 1.00000
173 -3.3574 1.00000
174 -3.3467 1.00000
175 -3.3383 1.00000
176 -3.3287 1.00000
177 -3.3178 1.00000
178 -3.3043 1.00000
179 -3.3001 1.00000
180 -3.2867 1.00000
181 -3.2588 1.00000
182 -3.2279 1.00000
183 -3.2196 1.00000
184 -3.2074 1.00000
185 -3.1946 1.00000
186 -3.1847 1.00000
187 -3.1819 1.00000
188 -3.1679 1.00000
189 -3.1532 1.00000
190 -3.1444 1.00000
191 -3.1426 1.00000
192 -3.1378 1.00000
193 -3.1328 1.00000
194 -3.1190 1.00000
195 -3.1079 1.00000
196 -3.1053 1.00000
197 -3.0934 1.00000
198 -3.0521 1.00000
199 -3.0372 1.00000
200 -2.9774 1.00000
201 -2.9414 1.00000
202 -2.9294 1.00000
203 -2.8994 1.00000
204 -2.8537 1.00000
205 -2.8437 1.00000
206 -2.8345 1.00000
207 -2.8209 1.00000
208 -2.8065 1.00000
209 -2.7728 1.00000
210 -2.7247 1.00000
211 -2.7203 1.00000
212 -2.7155 1.00000
213 -2.7046 1.00000
214 -2.6823 1.00000
215 -2.6051 1.00000
216 -2.5624 1.00000
217 -2.5514 1.00000
218 -2.5454 1.00000
219 -2.5326 1.00000
220 -2.5052 1.00000
221 -2.4823 1.00000
222 -2.3915 1.00000
223 -2.3842 1.00000
224 -2.3810 1.00000
225 -2.3785 1.00000
226 -2.3751 1.00000
227 -2.3717 1.00000
228 -2.3665 1.00000
229 -2.3476 1.00000
230 -2.3441 1.00000
231 -2.3402 1.00000
232 -2.3298 1.00000
233 -2.3069 1.00000
234 -2.2859 1.00000
235 -2.2716 1.00000
236 -2.2653 1.00000
237 -2.2443 1.00000
238 -2.1791 1.00000
239 -2.1770 1.00000
240 -2.1618 1.00000
241 -2.1539 1.00000
242 -2.1183 1.00000
243 -2.1098 1.00000
244 -2.0824 1.00000
245 -2.0349 1.00000
246 -1.9959 1.00000
247 -1.9708 1.00000
248 -1.9468 1.00000
249 -1.9328 1.00000
250 -1.9228 1.00000
251 -1.9042 1.00000
252 -1.8935 1.00000
253 -1.8137 1.00000
254 -1.8038 1.00000
255 -1.7893 1.00000
256 -1.7587 1.00000
257 -1.7158 1.00000
258 -1.7132 1.00000
259 -1.6248 1.00000
260 -1.6092 1.00000
261 -1.6039 1.00000
262 -1.5818 1.00000
263 -1.5779 1.00000
264 -1.5639 1.00000
265 -1.5606 1.00000
266 -1.5180 1.00000
267 -1.5074 1.00000
268 -1.4386 1.00000
269 -1.4185 1.00000
270 -1.4010 1.00000
271 -1.3969 1.00000
272 -1.3923 1.00000
273 -1.3820 1.00000
274 -1.3485 1.00000
275 -1.3333 1.00000
276 -1.3228 1.00000
277 -1.3170 1.00000
278 -1.3114 1.00000
279 -1.3077 1.00000
280 -1.2962 1.00000
281 -1.2751 1.00000
282 -1.2688 1.00000
283 -1.2560 1.00000
284 -1.2269 1.00000
285 -1.2163 1.00000
286 -1.1881 1.00000
287 -1.1820 1.00000
288 -1.1585 1.00000
289 -1.1456 1.00000
290 -1.1105 1.00000
291 -1.1051 1.00000
292 -1.0634 1.00000
293 -1.0465 1.00000
294 -1.0456 1.00000
295 -1.0424 1.00000
296 -1.0331 1.00000
297 -1.0054 1.00000
298 -0.8855 1.00000
299 -0.8799 1.00000
300 -0.8421 1.00000
301 -0.8293 1.00000
302 -0.8227 1.00000
303 -0.8165 1.00000
304 -0.7882 1.00000
305 -0.7695 1.00000
306 -0.7585 1.00000
307 -0.7131 1.00000
308 -0.7044 1.00000
309 -0.6866 1.00000
310 -0.6571 1.00000
311 -0.6414 1.00000
312 -0.6382 1.00000
313 -0.6284 1.00000
314 -0.5886 1.00000
315 -0.5767 1.00000
316 -0.5737 1.00000
317 -0.5313 1.00000
318 -0.5249 1.00000
319 -0.5177 1.00000
320 -0.5089 1.00000
321 -0.4611 1.00000
322 -0.4552 1.00000
323 -0.4234 1.00000
324 -0.4212 1.00000
325 -0.4018 1.00000
326 -0.3964 1.00000
327 -0.3940 1.00000
328 -0.3794 1.00001
329 -0.3770 1.00002
330 -0.3467 1.00052
331 -0.3409 1.00091
332 -0.3315 1.00207
333 -0.3297 1.00240
334 -0.3273 1.00291
335 -0.3145 1.00735
336 -0.3049 1.01316
337 -0.2226 0.65608
338 -0.2047 0.35835
339 -0.2011 0.30132
340 -0.1971 0.24162
341 -0.1480 -0.03460
342 -0.1428 -0.03147
343 -0.1366 -0.02622
344 -0.1290 -0.01928
345 -0.1272 -0.01767
346 -0.1245 -0.01541
347 -0.0980 -0.00265
348 -0.0955 -0.00216
349 0.0231 -0.00000
350 0.0605 -0.00000
351 0.0652 -0.00000
352 0.0912 -0.00000
353 0.0936 -0.00000
354 0.1213 -0.00000
355 0.1248 -0.00000
356 0.1368 -0.00000
357 0.3307 -0.00000
358 0.4430 -0.00000
359 0.4641 -0.00000
360 0.4659 -0.00000
361 0.5616 -0.00000
362 0.5986 -0.00000
363 0.6460 -0.00000
364 0.6531 -0.00000
365 0.7019 -0.00000
366 1.2702 0.00000
367 1.3974 0.00000
368 1.4079 0.00000
369 1.4735 0.00000
370 1.5630 0.00000
371 1.6586 0.00000
372 1.6894 0.00000
373 1.7688 0.00000
374 1.7747 0.00000
375 1.8507 0.00000
376 1.9080 0.00000
377 1.9748 0.00000
378 2.1083 0.00000
379 2.1177 0.00000
380 2.2893 0.00000
381 2.2982 0.00000
382 2.7357 0.00000
383 2.7699 0.00000
384 2.7908 0.00000
385 2.8277 0.00000
386 3.0031 0.00000
387 3.0754 0.00000
388 3.3176 0.00000
389 3.3217 0.00000
390 3.3467 0.00000
391 3.3737 0.00000
392 3.7521 0.00000
393 3.8161 0.00000
394 3.9506 0.00000
395 3.9853 0.00000
396 4.0392 0.00000
397 4.0959 0.00000
398 4.1179 0.00000
399 4.2386 0.00000
400 4.2633 0.00000
401 4.3784 0.00000
402 4.9344 0.00000
403 5.0359 0.00000
404 5.0543 0.00000
405 5.0926 0.00000
406 5.2091 0.00000
407 5.2586 0.00000
408 5.3582 0.00000
409 5.4060 0.00000
410 5.4309 0.00000
411 5.4574 0.00000
412 5.5089 0.00000
413 5.5615 0.00000
414 5.7221 0.00000
415 5.7522 0.00000
416 5.8068 0.00000
417 5.8567 0.00000
418 5.9175 0.00000
419 5.9392 0.00000
420 5.9580 0.00000
421 5.9786 0.00000
422 5.9870 0.00000
423 5.9983 0.00000
424 6.0096 0.00000
425 6.0569 0.00000
426 6.0854 0.00000
427 6.1835 0.00000
428 6.2683 0.00000
429 6.3666 0.00000
430 6.4550 0.00000
431 6.4934 0.00000
432 6.5417 0.00000
433 6.6395 0.00000
434 6.6613 0.00000
435 6.7178 0.00000
436 6.7581 0.00000
437 6.7830 0.00000
438 6.8324 0.00000
439 6.8458 0.00000
440 6.8862 0.00000
441 6.9213 0.00000
442 6.9485 0.00000
443 6.9622 0.00000
444 7.0194 0.00000
445 7.0903 0.00000
446 7.1961 0.00000
447 7.2354 0.00000
448 7.3954 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4607 1.00000
2 -21.0137 1.00000
3 -20.6631 1.00000
4 -19.8608 1.00000
5 -11.7606 1.00000
6 -9.5735 1.00000
7 -9.3872 1.00000
8 -8.8870 1.00000
9 -8.3835 1.00000
10 -8.2778 1.00000
11 -8.2729 1.00000
12 -8.2093 1.00000
13 -7.5742 1.00000
14 -7.3885 1.00000
15 -7.3867 1.00000
16 -7.2603 1.00000
17 -7.1692 1.00000
18 -7.0766 1.00000
19 -7.0581 1.00000
20 -7.0490 1.00000
21 -7.0450 1.00000
22 -7.0300 1.00000
23 -6.8755 1.00000
24 -6.8712 1.00000
25 -6.8441 1.00000
26 -6.8140 1.00000
27 -6.7138 1.00000
28 -6.7133 1.00000
29 -6.6754 1.00000
30 -6.6483 1.00000
31 -6.6466 1.00000
32 -6.5506 1.00000
33 -6.5465 1.00000
34 -6.5234 1.00000
35 -6.4669 1.00000
36 -6.4308 1.00000
37 -6.4296 1.00000
38 -6.4023 1.00000
39 -6.3263 1.00000
40 -6.3127 1.00000
41 -6.3115 1.00000
42 -6.2863 1.00000
43 -6.2842 1.00000
44 -6.1780 1.00000
45 -6.1734 1.00000
46 -6.1592 1.00000
47 -6.1198 1.00000
48 -6.0750 1.00000
49 -6.0626 1.00000
50 -6.0052 1.00000
51 -6.0016 1.00000
52 -5.9788 1.00000
53 -5.9725 1.00000
54 -5.9552 1.00000
55 -5.9484 1.00000
56 -5.9337 1.00000
57 -5.9236 1.00000
58 -5.9125 1.00000
59 -5.9103 1.00000
60 -5.9050 1.00000
61 -5.8956 1.00000
62 -5.8919 1.00000
63 -5.8905 1.00000
64 -5.8195 1.00000
65 -5.8128 1.00000
66 -5.7429 1.00000
67 -5.7412 1.00000
68 -5.6794 1.00000
69 -5.6561 1.00000
70 -5.6428 1.00000
71 -5.5749 1.00000
72 -5.5651 1.00000
73 -5.5545 1.00000
74 -5.5517 1.00000
75 -5.4854 1.00000
76 -5.4824 1.00000
77 -5.3913 1.00000
78 -5.3620 1.00000
79 -5.3160 1.00000
80 -5.2463 1.00000
81 -5.2305 1.00000
82 -5.1895 1.00000
83 -5.1820 1.00000
84 -5.1369 1.00000
85 -5.1328 1.00000
86 -5.1073 1.00000
87 -5.0596 1.00000
88 -5.0314 1.00000
89 -5.0121 1.00000
90 -5.0054 1.00000
91 -4.9767 1.00000
92 -4.9631 1.00000
93 -4.9596 1.00000
94 -4.9369 1.00000
95 -4.9295 1.00000
96 -4.8884 1.00000
97 -4.8410 1.00000
98 -4.8372 1.00000
99 -4.7823 1.00000
100 -4.7770 1.00000
101 -4.7353 1.00000
102 -4.7310 1.00000
103 -4.7097 1.00000
104 -4.7024 1.00000
105 -4.7004 1.00000
106 -4.6604 1.00000
107 -4.6545 1.00000
108 -4.5850 1.00000
109 -4.5808 1.00000
110 -4.5509 1.00000
111 -4.5459 1.00000
112 -4.5166 1.00000
113 -4.5113 1.00000
114 -4.4651 1.00000
115 -4.4618 1.00000
116 -4.4291 1.00000
117 -4.3296 1.00000
118 -4.3254 1.00000
119 -4.3223 1.00000
120 -4.2842 1.00000
121 -4.2810 1.00000
122 -4.2225 1.00000
123 -4.2112 1.00000
124 -4.1435 1.00000
125 -4.1273 1.00000
126 -4.1247 1.00000
127 -4.1225 1.00000
128 -4.0874 1.00000
129 -4.0845 1.00000
130 -4.0357 1.00000
131 -4.0293 1.00000
132 -4.0161 1.00000
133 -4.0131 1.00000
134 -4.0084 1.00000
135 -3.9783 1.00000
136 -3.9639 1.00000
137 -3.9432 1.00000
138 -3.9300 1.00000
139 -3.9164 1.00000
140 -3.8938 1.00000
141 -3.8896 1.00000
142 -3.8791 1.00000
143 -3.8498 1.00000
144 -3.8281 1.00000
145 -3.7997 1.00000
146 -3.7275 1.00000
147 -3.7228 1.00000
148 -3.7168 1.00000
149 -3.7127 1.00000
150 -3.7040 1.00000
151 -3.6963 1.00000
152 -3.6734 1.00000
153 -3.6531 1.00000
154 -3.6252 1.00000
155 -3.6144 1.00000
156 -3.5957 1.00000
157 -3.5832 1.00000
158 -3.5729 1.00000
159 -3.5554 1.00000
160 -3.5356 1.00000
161 -3.5074 1.00000
162 -3.5048 1.00000
163 -3.4993 1.00000
164 -3.4944 1.00000
165 -3.4832 1.00000
166 -3.4630 1.00000
167 -3.4512 1.00000
168 -3.4409 1.00000
169 -3.4232 1.00000
170 -3.3860 1.00000
171 -3.3789 1.00000
172 -3.3718 1.00000
173 -3.3542 1.00000
174 -3.3439 1.00000
175 -3.3363 1.00000
176 -3.3310 1.00000
177 -3.3178 1.00000
178 -3.3039 1.00000
179 -3.2989 1.00000
180 -3.2817 1.00000
181 -3.2539 1.00000
182 -3.2260 1.00000
183 -3.2203 1.00000
184 -3.2130 1.00000
185 -3.1973 1.00000
186 -3.1826 1.00000
187 -3.1774 1.00000
188 -3.1672 1.00000
189 -3.1597 1.00000
190 -3.1500 1.00000
191 -3.1444 1.00000
192 -3.1420 1.00000
193 -3.1386 1.00000
194 -3.1230 1.00000
195 -3.1113 1.00000
196 -3.1051 1.00000
197 -3.0991 1.00000
198 -3.0502 1.00000
199 -3.0368 1.00000
200 -2.9854 1.00000
201 -2.9401 1.00000
202 -2.9214 1.00000
203 -2.9086 1.00000
204 -2.8540 1.00000
205 -2.8464 1.00000
206 -2.8339 1.00000
207 -2.8263 1.00000
208 -2.8095 1.00000
209 -2.7707 1.00000
210 -2.7333 1.00000
211 -2.7213 1.00000
212 -2.7163 1.00000
213 -2.7112 1.00000
214 -2.6650 1.00000
215 -2.5981 1.00000
216 -2.5595 1.00000
217 -2.5498 1.00000
218 -2.5428 1.00000
219 -2.5371 1.00000
220 -2.5249 1.00000
221 -2.4901 1.00000
222 -2.3886 1.00000
223 -2.3861 1.00000
224 -2.3816 1.00000
225 -2.3797 1.00000
226 -2.3738 1.00000
227 -2.3709 1.00000
228 -2.3667 1.00000
229 -2.3578 1.00000
230 -2.3439 1.00000
231 -2.3358 1.00000
232 -2.3199 1.00000
233 -2.3035 1.00000
234 -2.2790 1.00000
235 -2.2763 1.00000
236 -2.2638 1.00000
237 -2.2492 1.00000
238 -2.1749 1.00000
239 -2.1702 1.00000
240 -2.1664 1.00000
241 -2.1612 1.00000
242 -2.1203 1.00000
243 -2.1059 1.00000
244 -2.0752 1.00000
245 -2.0146 1.00000
246 -1.9948 1.00000
247 -1.9696 1.00000
248 -1.9553 1.00000
249 -1.9368 1.00000
250 -1.9207 1.00000
251 -1.9032 1.00000
252 -1.8957 1.00000
253 -1.8159 1.00000
254 -1.8071 1.00000
255 -1.7876 1.00000
256 -1.7768 1.00000
257 -1.7150 1.00000
258 -1.7117 1.00000
259 -1.6282 1.00000
260 -1.6105 1.00000
261 -1.6063 1.00000
262 -1.5821 1.00000
263 -1.5735 1.00000
264 -1.5636 1.00000
265 -1.5601 1.00000
266 -1.5184 1.00000
267 -1.5023 1.00000
268 -1.4328 1.00000
269 -1.4209 1.00000
270 -1.3985 1.00000
271 -1.3957 1.00000
272 -1.3883 1.00000
273 -1.3792 1.00000
274 -1.3493 1.00000
275 -1.3399 1.00000
276 -1.3211 1.00000
277 -1.3150 1.00000
278 -1.3134 1.00000
279 -1.3078 1.00000
280 -1.2970 1.00000
281 -1.2753 1.00000
282 -1.2696 1.00000
283 -1.2516 1.00000
284 -1.2410 1.00000
285 -1.2116 1.00000
286 -1.1919 1.00000
287 -1.1824 1.00000
288 -1.1604 1.00000
289 -1.1513 1.00000
290 -1.1107 1.00000
291 -1.1050 1.00000
292 -1.0631 1.00000
293 -1.0464 1.00000
294 -1.0455 1.00000
295 -1.0368 1.00000
296 -1.0313 1.00000
297 -1.0103 1.00000
298 -0.8853 1.00000
299 -0.8778 1.00000
300 -0.8444 1.00000
301 -0.8300 1.00000
302 -0.8222 1.00000
303 -0.8145 1.00000
304 -0.7746 1.00000
305 -0.7696 1.00000
306 -0.7614 1.00000
307 -0.7136 1.00000
308 -0.7041 1.00000
309 -0.6889 1.00000
310 -0.6521 1.00000
311 -0.6434 1.00000
312 -0.6380 1.00000
313 -0.6226 1.00000
314 -0.5892 1.00000
315 -0.5767 1.00000
316 -0.5735 1.00000
317 -0.5352 1.00000
318 -0.5215 1.00000
319 -0.5198 1.00000
320 -0.5064 1.00000
321 -0.4619 1.00000
322 -0.4555 1.00000
323 -0.4270 1.00000
324 -0.4211 1.00000
325 -0.3995 1.00000
326 -0.3974 1.00000
327 -0.3909 1.00000
328 -0.3803 1.00001
329 -0.3766 1.00002
330 -0.3477 1.00048
331 -0.3399 1.00099
332 -0.3348 1.00157
333 -0.3300 1.00235
334 -0.3241 1.00373
335 -0.3162 1.00655
336 -0.3031 1.01455
337 -0.2251 0.69501
338 -0.2060 0.37934
339 -0.2013 0.30465
340 -0.1973 0.24499
341 -0.1486 -0.03482
342 -0.1436 -0.03203
343 -0.1374 -0.02688
344 -0.1317 -0.02168
345 -0.1297 -0.01984
346 -0.1234 -0.01454
347 -0.0974 -0.00253
348 -0.0953 -0.00213
349 0.0285 -0.00000
350 0.0546 -0.00000
351 0.0658 -0.00000
352 0.0944 -0.00000
353 0.0963 -0.00000
354 0.1226 -0.00000
355 0.1265 -0.00000
356 0.1373 -0.00000
357 0.3282 -0.00000
358 0.4436 -0.00000
359 0.4641 -0.00000
360 0.4666 -0.00000
361 0.5693 -0.00000
362 0.5931 -0.00000
363 0.6478 -0.00000
364 0.6570 -0.00000
365 0.7068 -0.00000
366 1.2748 0.00000
367 1.3973 0.00000
368 1.4062 0.00000
369 1.4875 0.00000
370 1.5663 0.00000
371 1.6514 0.00000
372 1.6909 0.00000
373 1.7679 0.00000
374 1.7730 0.00000
375 1.8133 0.00000
376 1.9037 0.00000
377 2.0063 0.00000
378 2.0973 0.00000
379 2.1198 0.00000
380 2.2857 0.00000
381 2.2953 0.00000
382 2.7456 0.00000
383 2.7677 0.00000
384 2.7909 0.00000
385 2.8255 0.00000
386 2.9932 0.00000
387 3.0688 0.00000
388 3.3193 0.00000
389 3.3205 0.00000
390 3.3438 0.00000
391 3.3777 0.00000
392 3.7710 0.00000
393 3.7940 0.00000
394 3.9521 0.00000
395 3.9761 0.00000
396 4.0449 0.00000
397 4.0944 0.00000
398 4.1160 0.00000
399 4.2494 0.00000
400 4.2627 0.00000
401 4.4333 0.00000
402 4.8517 0.00000
403 5.0332 0.00000
404 5.0538 0.00000
405 5.0785 0.00000
406 5.2004 0.00000
407 5.2654 0.00000
408 5.3408 0.00000
409 5.4148 0.00000
410 5.4292 0.00000
411 5.4721 0.00000
412 5.5105 0.00000
413 5.6102 0.00000
414 5.7313 0.00000
415 5.7593 0.00000
416 5.7772 0.00000
417 5.8807 0.00000
418 5.9306 0.00000
419 5.9459 0.00000
420 5.9679 0.00000
421 5.9855 0.00000
422 5.9876 0.00000
423 5.9986 0.00000
424 6.0201 0.00000
425 6.0508 0.00000
426 6.0972 0.00000
427 6.1710 0.00000
428 6.2256 0.00000
429 6.3829 0.00000
430 6.4492 0.00000
431 6.4962 0.00000
432 6.5739 0.00000
433 6.6123 0.00000
434 6.6710 0.00000
435 6.7336 0.00000
436 6.7638 0.00000
437 6.7765 0.00000
438 6.8028 0.00000
439 6.8541 0.00000
440 6.8771 0.00000
441 6.9351 0.00000
442 6.9611 0.00000
443 6.9785 0.00000
444 7.0241 0.00000
445 7.0717 0.00000
446 7.1131 0.00000
447 7.2224 0.00000
448 7.2831 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4607 1.00000
2 -21.0137 1.00000
3 -20.6631 1.00000
4 -19.8608 1.00000
5 -11.7606 1.00000
6 -9.5739 1.00000
7 -9.3872 1.00000
8 -8.8875 1.00000
9 -8.3811 1.00000
10 -8.2778 1.00000
11 -8.2751 1.00000
12 -8.2085 1.00000
13 -7.5735 1.00000
14 -7.3881 1.00000
15 -7.3856 1.00000
16 -7.2620 1.00000
17 -7.1678 1.00000
18 -7.0782 1.00000
19 -7.0585 1.00000
20 -7.0539 1.00000
21 -7.0428 1.00000
22 -7.0320 1.00000
23 -6.8791 1.00000
24 -6.8695 1.00000
25 -6.8393 1.00000
26 -6.8156 1.00000
27 -6.7142 1.00000
28 -6.7130 1.00000
29 -6.6754 1.00000
30 -6.6458 1.00000
31 -6.6450 1.00000
32 -6.5514 1.00000
33 -6.5468 1.00000
34 -6.5255 1.00000
35 -6.4676 1.00000
36 -6.4322 1.00000
37 -6.4307 1.00000
38 -6.3972 1.00000
39 -6.3231 1.00000
40 -6.3156 1.00000
41 -6.3122 1.00000
42 -6.2871 1.00000
43 -6.2840 1.00000
44 -6.1788 1.00000
45 -6.1752 1.00000
46 -6.1586 1.00000
47 -6.1179 1.00000
48 -6.0765 1.00000
49 -6.0635 1.00000
50 -5.9986 1.00000
51 -5.9979 1.00000
52 -5.9784 1.00000
53 -5.9703 1.00000
54 -5.9569 1.00000
55 -5.9491 1.00000
56 -5.9285 1.00000
57 -5.9240 1.00000
58 -5.9116 1.00000
59 -5.9075 1.00000
60 -5.9066 1.00000
61 -5.8960 1.00000
62 -5.8944 1.00000
63 -5.8929 1.00000
64 -5.8192 1.00000
65 -5.8137 1.00000
66 -5.7433 1.00000
67 -5.7412 1.00000
68 -5.6793 1.00000
69 -5.6582 1.00000
70 -5.6435 1.00000
71 -5.5744 1.00000
72 -5.5634 1.00000
73 -5.5557 1.00000
74 -5.5521 1.00000
75 -5.4868 1.00000
76 -5.4844 1.00000
77 -5.3890 1.00000
78 -5.3598 1.00000
79 -5.3246 1.00000
80 -5.2502 1.00000
81 -5.2239 1.00000
82 -5.1904 1.00000
83 -5.1734 1.00000
84 -5.1333 1.00000
85 -5.1282 1.00000
86 -5.1111 1.00000
87 -5.0568 1.00000
88 -5.0305 1.00000
89 -5.0170 1.00000
90 -5.0043 1.00000
91 -4.9811 1.00000
92 -4.9661 1.00000
93 -4.9546 1.00000
94 -4.9326 1.00000
95 -4.9319 1.00000
96 -4.9031 1.00000
97 -4.8417 1.00000
98 -4.8358 1.00000
99 -4.7812 1.00000
100 -4.7730 1.00000
101 -4.7344 1.00000
102 -4.7312 1.00000
103 -4.7093 1.00000
104 -4.7012 1.00000
105 -4.6962 1.00000
106 -4.6639 1.00000
107 -4.6585 1.00000
108 -4.5836 1.00000
109 -4.5801 1.00000
110 -4.5526 1.00000
111 -4.5475 1.00000
112 -4.5164 1.00000
113 -4.5062 1.00000
114 -4.4647 1.00000
115 -4.4624 1.00000
116 -4.4293 1.00000
117 -4.3325 1.00000
118 -4.3280 1.00000
119 -4.3257 1.00000
120 -4.2858 1.00000
121 -4.2773 1.00000
122 -4.2238 1.00000
123 -4.2095 1.00000
124 -4.1465 1.00000
125 -4.1304 1.00000
126 -4.1212 1.00000
127 -4.1127 1.00000
128 -4.0886 1.00000
129 -4.0829 1.00000
130 -4.0352 1.00000
131 -4.0163 1.00000
132 -4.0133 1.00000
133 -4.0048 1.00000
134 -3.9998 1.00000
135 -3.9963 1.00000
136 -3.9503 1.00000
137 -3.9429 1.00000
138 -3.9336 1.00000
139 -3.9228 1.00000
140 -3.9007 1.00000
141 -3.8963 1.00000
142 -3.8864 1.00000
143 -3.8447 1.00000
144 -3.8281 1.00000
145 -3.8059 1.00000
146 -3.7269 1.00000
147 -3.7183 1.00000
148 -3.7164 1.00000
149 -3.7081 1.00000
150 -3.7020 1.00000
151 -3.6956 1.00000
152 -3.6720 1.00000
153 -3.6345 1.00000
154 -3.6251 1.00000
155 -3.6131 1.00000
156 -3.5931 1.00000
157 -3.5893 1.00000
158 -3.5693 1.00000
159 -3.5537 1.00000
160 -3.5439 1.00000
161 -3.5169 1.00000
162 -3.5148 1.00000
163 -3.5024 1.00000
164 -3.4989 1.00000
165 -3.4930 1.00000
166 -3.4682 1.00000
167 -3.4636 1.00000
168 -3.4417 1.00000
169 -3.4381 1.00000
170 -3.3896 1.00000
171 -3.3822 1.00000
172 -3.3712 1.00000
173 -3.3652 1.00000
174 -3.3534 1.00000
175 -3.3433 1.00000
176 -3.3337 1.00000
177 -3.3212 1.00000
178 -3.3078 1.00000
179 -3.3022 1.00000
180 -3.2887 1.00000
181 -3.2541 1.00000
182 -3.2274 1.00000
183 -3.2196 1.00000
184 -3.2112 1.00000
185 -3.1901 1.00000
186 -3.1848 1.00000
187 -3.1818 1.00000
188 -3.1646 1.00000
189 -3.1500 1.00000
190 -3.1437 1.00000
191 -3.1354 1.00000
192 -3.1328 1.00000
193 -3.1223 1.00000
194 -3.1154 1.00000
195 -3.1114 1.00000
196 -3.1078 1.00000
197 -3.0946 1.00000
198 -3.0403 1.00000
199 -3.0319 1.00000
200 -2.9742 1.00000
201 -2.9439 1.00000
202 -2.9309 1.00000
203 -2.8890 1.00000
204 -2.8482 1.00000
205 -2.8437 1.00000
206 -2.8328 1.00000
207 -2.8289 1.00000
208 -2.8081 1.00000
209 -2.7610 1.00000
210 -2.7306 1.00000
211 -2.7266 1.00000
212 -2.7198 1.00000
213 -2.7155 1.00000
214 -2.6752 1.00000
215 -2.6061 1.00000
216 -2.5591 1.00000
217 -2.5538 1.00000
218 -2.5455 1.00000
219 -2.5398 1.00000
220 -2.5095 1.00000
221 -2.4932 1.00000
222 -2.3894 1.00000
223 -2.3857 1.00000
224 -2.3832 1.00000
225 -2.3808 1.00000
226 -2.3756 1.00000
227 -2.3692 1.00000
228 -2.3625 1.00000
229 -2.3574 1.00000
230 -2.3515 1.00000
231 -2.3374 1.00000
232 -2.3198 1.00000
233 -2.3069 1.00000
234 -2.2746 1.00000
235 -2.2703 1.00000
236 -2.2637 1.00000
237 -2.2499 1.00000
238 -2.1823 1.00000
239 -2.1751 1.00000
240 -2.1596 1.00000
241 -2.1533 1.00000
242 -2.1186 1.00000
243 -2.1011 1.00000
244 -2.0879 1.00000
245 -2.0134 1.00000
246 -1.9975 1.00000
247 -1.9649 1.00000
248 -1.9594 1.00000
249 -1.9255 1.00000
250 -1.9156 1.00000
251 -1.9099 1.00000
252 -1.8962 1.00000
253 -1.8133 1.00000
254 -1.8070 1.00000
255 -1.7853 1.00000
256 -1.7776 1.00000
257 -1.7127 1.00000
258 -1.7113 1.00000
259 -1.6230 1.00000
260 -1.6140 1.00000
261 -1.6103 1.00000
262 -1.5812 1.00000
263 -1.5792 1.00000
264 -1.5640 1.00000
265 -1.5563 1.00000
266 -1.5193 1.00000
267 -1.5021 1.00000
268 -1.4326 1.00000
269 -1.4147 1.00000
270 -1.4044 1.00000
271 -1.3981 1.00000
272 -1.3918 1.00000
273 -1.3852 1.00000
274 -1.3426 1.00000
275 -1.3401 1.00000
276 -1.3241 1.00000
277 -1.3151 1.00000
278 -1.3119 1.00000
279 -1.3014 1.00000
280 -1.2989 1.00000
281 -1.2716 1.00000
282 -1.2684 1.00000
283 -1.2579 1.00000
284 -1.2369 1.00000
285 -1.2129 1.00000
286 -1.1971 1.00000
287 -1.1808 1.00000
288 -1.1620 1.00000
289 -1.1435 1.00000
290 -1.1085 1.00000
291 -1.1054 1.00000
292 -1.0590 1.00000
293 -1.0477 1.00000
294 -1.0442 1.00000
295 -1.0379 1.00000
296 -1.0303 1.00000
297 -1.0145 1.00000
298 -0.8834 1.00000
299 -0.8764 1.00000
300 -0.8571 1.00000
301 -0.8331 1.00000
302 -0.8235 1.00000
303 -0.8172 1.00000
304 -0.7763 1.00000
305 -0.7713 1.00000
306 -0.7581 1.00000
307 -0.7156 1.00000
308 -0.7050 1.00000
309 -0.6841 1.00000
310 -0.6548 1.00000
311 -0.6417 1.00000
312 -0.6399 1.00000
313 -0.6218 1.00000
314 -0.5893 1.00000
315 -0.5770 1.00000
316 -0.5745 1.00000
317 -0.5322 1.00000
318 -0.5235 1.00000
319 -0.5181 1.00000
320 -0.5111 1.00000
321 -0.4653 1.00000
322 -0.4545 1.00000
323 -0.4235 1.00000
324 -0.4216 1.00000
325 -0.4032 1.00000
326 -0.3978 1.00000
327 -0.3926 1.00000
328 -0.3850 1.00001
329 -0.3771 1.00002
330 -0.3456 1.00059
331 -0.3402 1.00097
332 -0.3319 1.00200
333 -0.3293 1.00248
334 -0.3194 1.00525
335 -0.3093 1.01020
336 -0.3014 1.01585
337 -0.2172 0.56674
338 -0.2019 0.31339
339 -0.1994 0.27559
340 -0.1919 0.17303
341 -0.1430 -0.03159
342 -0.1397 -0.02891
343 -0.1311 -0.02110
344 -0.1286 -0.01886
345 -0.1266 -0.01715
346 -0.1257 -0.01637
347 -0.0969 -0.00242
348 -0.0956 -0.00219
349 0.0380 -0.00000
350 0.0545 -0.00000
351 0.0656 -0.00000
352 0.0856 -0.00000
353 0.0865 -0.00000
354 0.1185 -0.00000
355 0.1206 -0.00000
356 0.1369 -0.00000
357 0.3270 -0.00000
358 0.4482 -0.00000
359 0.4645 -0.00000
360 0.4651 -0.00000
361 0.5648 -0.00000
362 0.5895 -0.00000
363 0.6479 -0.00000
364 0.6538 -0.00000
365 0.7094 -0.00000
366 1.2736 0.00000
367 1.4036 0.00000
368 1.4046 0.00000
369 1.4835 0.00000
370 1.5472 0.00000
371 1.6535 0.00000
372 1.7043 0.00000
373 1.7694 0.00000
374 1.7726 0.00000
375 1.8110 0.00000
376 1.9162 0.00000
377 2.0206 0.00000
378 2.0973 0.00000
379 2.1047 0.00000
380 2.2800 0.00000
381 2.2919 0.00000
382 2.7441 0.00000
383 2.7748 0.00000
384 2.7987 0.00000
385 2.8126 0.00000
386 2.9857 0.00000
387 3.0655 0.00000
388 3.3179 0.00000
389 3.3238 0.00000
390 3.3425 0.00000
391 3.3777 0.00000
392 3.7674 0.00000
393 3.8057 0.00000
394 3.9326 0.00000
395 3.9999 0.00000
396 4.0325 0.00000
397 4.0940 0.00000
398 4.1050 0.00000
399 4.2453 0.00000
400 4.2682 0.00000
401 4.4152 0.00000
402 4.8655 0.00000
403 5.0185 0.00000
404 5.0550 0.00000
405 5.1155 0.00000
406 5.2276 0.00000
407 5.2599 0.00000
408 5.3426 0.00000
409 5.4229 0.00000
410 5.4436 0.00000
411 5.4586 0.00000
412 5.5026 0.00000
413 5.5968 0.00000
414 5.7096 0.00000
415 5.7541 0.00000
416 5.8019 0.00000
417 5.8549 0.00000
418 5.9240 0.00000
419 5.9360 0.00000
420 5.9498 0.00000
421 5.9823 0.00000
422 5.9886 0.00000
423 5.9964 0.00000
424 6.0191 0.00000
425 6.0504 0.00000
426 6.1075 0.00000
427 6.1257 0.00000
428 6.2316 0.00000
429 6.3976 0.00000
430 6.4774 0.00000
431 6.4907 0.00000
432 6.5340 0.00000
433 6.6530 0.00000
434 6.6899 0.00000
435 6.7256 0.00000
436 6.7719 0.00000
437 6.7831 0.00000
438 6.7949 0.00000
439 6.8350 0.00000
440 6.8671 0.00000
441 6.9212 0.00000
442 6.9438 0.00000
443 6.9517 0.00000
444 7.0028 0.00000
445 7.0606 0.00000
446 7.1229 0.00000
447 7.2064 0.00000
448 7.2667 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4607 1.00000
2 -21.0138 1.00000
3 -20.6632 1.00000
4 -19.8608 1.00000
5 -11.7606 1.00000
6 -9.3988 1.00000
7 -9.1070 1.00000
8 -9.0997 1.00000
9 -9.0953 1.00000
10 -8.3801 1.00000
11 -7.7725 1.00000
12 -7.7647 1.00000
13 -7.7574 1.00000
14 -7.4062 1.00000
15 -7.4045 1.00000
16 -7.4022 1.00000
17 -7.1307 1.00000
18 -6.9441 1.00000
19 -6.9362 1.00000
20 -6.9317 1.00000
21 -6.9267 1.00000
22 -6.9243 1.00000
23 -6.9225 1.00000
24 -6.8619 1.00000
25 -6.6711 1.00000
26 -6.6488 1.00000
27 -6.6422 1.00000
28 -6.6330 1.00000
29 -6.6303 1.00000
30 -6.6275 1.00000
31 -6.5716 1.00000
32 -6.5697 1.00000
33 -6.5676 1.00000
34 -6.5649 1.00000
35 -6.5633 1.00000
36 -6.5614 1.00000
37 -6.4643 1.00000
38 -6.4286 1.00000
39 -6.4261 1.00000
40 -6.4194 1.00000
41 -6.4160 1.00000
42 -6.4126 1.00000
43 -6.3937 1.00000
44 -6.3696 1.00000
45 -6.3660 1.00000
46 -6.3613 1.00000
47 -6.1253 1.00000
48 -6.1239 1.00000
49 -6.1208 1.00000
50 -6.1200 1.00000
51 -6.1182 1.00000
52 -6.1172 1.00000
53 -6.0018 1.00000
54 -5.9959 1.00000
55 -5.9920 1.00000
56 -5.9435 1.00000
57 -5.9328 1.00000
58 -5.9259 1.00000
59 -5.9242 1.00000
60 -5.9199 1.00000
61 -5.9166 1.00000
62 -5.6554 1.00000
63 -5.6434 1.00000
64 -5.6392 1.00000
65 -5.6268 1.00000
66 -5.6236 1.00000
67 -5.6201 1.00000
68 -5.6171 1.00000
69 -5.6169 1.00000
70 -5.6072 1.00000
71 -5.5879 1.00000
72 -5.5815 1.00000
73 -5.5775 1.00000
74 -5.5028 1.00000
75 -5.4889 1.00000
76 -5.4830 1.00000
77 -5.4750 1.00000
78 -5.4740 1.00000
79 -5.4710 1.00000
80 -5.3779 1.00000
81 -5.3581 1.00000
82 -5.3538 1.00000
83 -5.2707 1.00000
84 -5.1487 1.00000
85 -5.1383 1.00000
86 -5.1270 1.00000
87 -5.0474 1.00000
88 -5.0111 1.00000
89 -5.0074 1.00000
90 -5.0011 1.00000
91 -5.0000 1.00000
92 -4.9919 1.00000
93 -4.9862 1.00000
94 -4.9789 1.00000
95 -4.9741 1.00000
96 -4.9656 1.00000
97 -4.9516 1.00000
98 -4.9441 1.00000
99 -4.8576 1.00000
100 -4.8567 1.00000
101 -4.8541 1.00000
102 -4.7451 1.00000
103 -4.6703 1.00000
104 -4.6671 1.00000
105 -4.6554 1.00000
106 -4.6516 1.00000
107 -4.6481 1.00000
108 -4.6372 1.00000
109 -4.6348 1.00000
110 -4.5128 1.00000
111 -4.5083 1.00000
112 -4.5057 1.00000
113 -4.3957 1.00000
114 -4.3926 1.00000
115 -4.3863 1.00000
116 -4.2940 1.00000
117 -4.2907 1.00000
118 -4.2850 1.00000
119 -4.2815 1.00000
120 -4.2753 1.00000
121 -4.2718 1.00000
122 -4.2688 1.00000
123 -4.2649 1.00000
124 -4.2619 1.00000
125 -4.2579 1.00000
126 -4.2566 1.00000
127 -4.2477 1.00000
128 -4.0474 1.00000
129 -3.9895 1.00000
130 -3.9850 1.00000
131 -3.9759 1.00000
132 -3.9641 1.00000
133 -3.9515 1.00000
134 -3.9477 1.00000
135 -3.9444 1.00000
136 -3.9395 1.00000
137 -3.8949 1.00000
138 -3.8888 1.00000
139 -3.8550 1.00000
140 -3.8205 1.00000
141 -3.8167 1.00000
142 -3.8129 1.00000
143 -3.8009 1.00000
144 -3.7989 1.00000
145 -3.7893 1.00000
146 -3.7353 1.00000
147 -3.7131 1.00000
148 -3.7049 1.00000
149 -3.7031 1.00000
150 -3.6972 1.00000
151 -3.6949 1.00000
152 -3.6904 1.00000
153 -3.6807 1.00000
154 -3.6704 1.00000
155 -3.6447 1.00000
156 -3.6342 1.00000
157 -3.6292 1.00000
158 -3.6231 1.00000
159 -3.6133 1.00000
160 -3.5975 1.00000
161 -3.5758 1.00000
162 -3.5587 1.00000
163 -3.5528 1.00000
164 -3.5055 1.00000
165 -3.4964 1.00000
166 -3.4895 1.00000
167 -3.4427 1.00000
168 -3.4205 1.00000
169 -3.4178 1.00000
170 -3.4149 1.00000
171 -3.4107 1.00000
172 -3.4057 1.00000
173 -3.3988 1.00000
174 -3.3967 1.00000
175 -3.3951 1.00000
176 -3.3754 1.00000
177 -3.3644 1.00000
178 -3.3584 1.00000
179 -3.3335 1.00000
180 -3.3247 1.00000
181 -3.3205 1.00000
182 -3.3135 1.00000
183 -3.2732 1.00000
184 -3.2667 1.00000
185 -3.2633 1.00000
186 -3.2515 1.00000
187 -3.2352 1.00000
188 -3.2237 1.00000
189 -3.2015 1.00000
190 -3.1680 1.00000
191 -3.1481 1.00000
192 -3.1077 1.00000
193 -3.0932 1.00000
194 -3.0892 1.00000
195 -3.0835 1.00000
196 -3.0725 1.00000
197 -3.0073 1.00000
198 -2.9771 1.00000
199 -2.9749 1.00000
200 -2.9633 1.00000
201 -2.9548 1.00000
202 -2.9402 1.00000
203 -2.9066 1.00000
204 -2.9025 1.00000
205 -2.8685 1.00000
206 -2.8124 1.00000
207 -2.8003 1.00000
208 -2.7932 1.00000
209 -2.7873 1.00000
210 -2.6933 1.00000
211 -2.6815 1.00000
212 -2.6697 1.00000
213 -2.5927 1.00000
214 -2.4237 1.00000
215 -2.4184 1.00000
216 -2.4053 1.00000
217 -2.3413 1.00000
218 -2.3335 1.00000
219 -2.3297 1.00000
220 -2.3278 1.00000
221 -2.3251 1.00000
222 -2.3216 1.00000
223 -2.2985 1.00000
224 -2.2917 1.00000
225 -2.2866 1.00000
226 -2.2425 1.00000
227 -2.2400 1.00000
228 -2.2287 1.00000
229 -2.2214 1.00000
230 -2.1894 1.00000
231 -2.1827 1.00000
232 -2.1772 1.00000
233 -2.1719 1.00000
234 -2.1704 1.00000
235 -2.1658 1.00000
236 -2.1507 1.00000
237 -2.1405 1.00000
238 -2.1321 1.00000
239 -2.0620 1.00000
240 -2.0572 1.00000
241 -2.0506 1.00000
242 -2.0472 1.00000
243 -2.0378 1.00000
244 -2.0354 1.00000
245 -2.0213 1.00000
246 -2.0010 1.00000
247 -1.9397 1.00000
248 -1.9154 1.00000
249 -1.9113 1.00000
250 -1.9054 1.00000
251 -1.8996 1.00000
252 -1.8895 1.00000
253 -1.8819 1.00000
254 -1.8782 1.00000
255 -1.8663 1.00000
256 -1.8526 1.00000
257 -1.8492 1.00000
258 -1.8151 1.00000
259 -1.8112 1.00000
260 -1.8086 1.00000
261 -1.7700 1.00000
262 -1.5869 1.00000
263 -1.5690 1.00000
264 -1.5076 1.00000
265 -1.4706 1.00000
266 -1.4597 1.00000
267 -1.4507 1.00000
268 -1.4094 1.00000
269 -1.4083 1.00000
270 -1.4029 1.00000
271 -1.3988 1.00000
272 -1.3942 1.00000
273 -1.3798 1.00000
274 -1.3011 1.00000
275 -1.2940 1.00000
276 -1.2823 1.00000
277 -1.2013 1.00000
278 -1.1941 1.00000
279 -1.1923 1.00000
280 -1.1891 1.00000
281 -1.1868 1.00000
282 -1.1846 1.00000
283 -1.1735 1.00000
284 -1.1575 1.00000
285 -1.1316 1.00000
286 -1.0659 1.00000
287 -1.0586 1.00000
288 -1.0424 1.00000
289 -1.0352 1.00000
290 -1.0334 1.00000
291 -1.0284 1.00000
292 -1.0249 1.00000
293 -1.0177 1.00000
294 -1.0163 1.00000
295 -1.0124 1.00000
296 -1.0046 1.00000
297 -0.9939 1.00000
298 -0.9892 1.00000
299 -0.9851 1.00000
300 -0.9792 1.00000
301 -0.9245 1.00000
302 -0.9108 1.00000
303 -0.8752 1.00000
304 -0.8204 1.00000
305 -0.7391 1.00000
306 -0.7335 1.00000
307 -0.7308 1.00000
308 -0.7246 1.00000
309 -0.7176 1.00000
310 -0.7124 1.00000
311 -0.6232 1.00000
312 -0.6188 1.00000
313 -0.6159 1.00000
314 -0.5466 1.00000
315 -0.5432 1.00000
316 -0.5407 1.00000
317 -0.5399 1.00000
318 -0.5334 1.00000
319 -0.5229 1.00000
320 -0.5109 1.00000
321 -0.5059 1.00000
322 -0.4986 1.00000
323 -0.4530 1.00000
324 -0.4421 1.00000
325 -0.4408 1.00000
326 -0.4369 1.00000
327 -0.4359 1.00000
328 -0.4344 1.00000
329 -0.3970 1.00000
330 -0.3917 1.00000
331 -0.3896 1.00000
332 -0.3856 1.00001
333 -0.3818 1.00001
334 -0.3807 1.00001
335 -0.3740 1.00003
336 -0.3713 1.00004
337 -0.3672 1.00006
338 -0.3646 1.00008
339 -0.3591 1.00015
340 -0.3445 1.00065
341 -0.3395 1.00103
342 -0.3214 1.00455
343 -0.2818 1.03278
344 -0.1020 -0.00363
345 -0.0986 -0.00279
346 -0.0934 -0.00181
347 -0.0908 -0.00145
348 -0.0853 -0.00089
349 -0.0806 -0.00057
350 -0.0494 -0.00002
351 -0.0442 -0.00001
352 -0.0412 -0.00001
353 0.2410 -0.00000
354 0.2424 -0.00000
355 0.2485 -0.00000
356 0.2521 -0.00000
357 0.2544 -0.00000
358 0.2577 -0.00000
359 0.4705 -0.00000
360 0.4734 -0.00000
361 0.4791 -0.00000
362 0.4821 -0.00000
363 0.4844 -0.00000
364 0.4867 -0.00000
365 0.5865 -0.00000
366 0.6124 -0.00000
367 0.6295 -0.00000
368 1.0019 -0.00000
369 1.0316 -0.00000
370 1.1025 -0.00000
371 1.4593 0.00000
372 1.5121 0.00000
373 1.5211 0.00000
374 1.5272 0.00000
375 1.5441 0.00000
376 1.5982 0.00000
377 1.9204 0.00000
378 2.5454 0.00000
379 2.5803 0.00000
380 2.6227 0.00000
381 2.6896 0.00000
382 2.7266 0.00000
383 2.7883 0.00000
384 3.0905 0.00000
385 3.0937 0.00000
386 3.0999 0.00000
387 3.5597 0.00000
388 3.5697 0.00000
389 3.5754 0.00000
390 3.7227 0.00000
391 3.7937 0.00000
392 3.8075 0.00000
393 3.8200 0.00000
394 3.8474 0.00000
395 3.8748 0.00000
396 4.0283 0.00000
397 4.0385 0.00000
398 4.0637 0.00000
399 4.3692 0.00000
400 4.4368 0.00000
401 4.4431 0.00000
402 4.4647 0.00000
403 4.6908 0.00000
404 4.7363 0.00000
405 4.7448 0.00000
406 4.9873 0.00000
407 5.0536 0.00000
408 5.2031 0.00000
409 5.3520 0.00000
410 5.4035 0.00000
411 5.4610 0.00000
412 5.5013 0.00000
413 5.6752 0.00000
414 5.7421 0.00000
415 5.7785 0.00000
416 5.7875 0.00000
417 5.8613 0.00000
418 5.8890 0.00000
419 5.9104 0.00000
420 5.9903 0.00000
421 6.0300 0.00000
422 6.0444 0.00000
423 6.0870 0.00000
424 6.1962 0.00000
425 6.2620 0.00000
426 6.3151 0.00000
427 6.3918 0.00000
428 6.4330 0.00000
429 6.4530 0.00000
430 6.4657 0.00000
431 6.4928 0.00000
432 6.5158 0.00000
433 6.5462 0.00000
434 6.6066 0.00000
435 6.6351 0.00000
436 6.6526 0.00000
437 6.7338 0.00000
438 6.8132 0.00000
439 6.8696 0.00000
440 6.9359 0.00000
441 7.0021 0.00000
442 7.0414 0.00000
443 7.2751 0.00000
444 7.2936 0.00000
445 7.3617 0.00000
446 7.4216 0.00000
447 7.5115 0.00000
448 7.5581 0.00000
Fermi energy: -0.2132173174
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4608 1.00000
2 -21.0138 1.00000
3 -20.6632 1.00000
4 -19.8608 1.00000
5 -11.7607 1.00000
6 -9.8143 1.00000
7 -9.3897 1.00000
8 -8.4485 1.00000
9 -8.3812 1.00000
10 -7.9772 1.00000
11 -7.9739 1.00000
12 -7.9717 1.00000
13 -7.9706 1.00000
14 -7.9683 1.00000
15 -7.9646 1.00000
16 -7.3508 1.00000
17 -7.2908 1.00000
18 -7.1271 1.00000
19 -7.0439 1.00000
20 -7.0416 1.00000
21 -7.0375 1.00000
22 -6.9111 1.00000
23 -6.9017 1.00000
24 -6.8991 1.00000
25 -6.8986 1.00000
26 -6.8932 1.00000
27 -6.8842 1.00000
28 -6.8820 1.00000
29 -6.8784 1.00000
30 -6.8756 1.00000
31 -6.8181 1.00000
32 -6.4760 1.00000
33 -6.4391 1.00000
34 -6.4375 1.00000
35 -6.4361 1.00000
36 -6.1551 1.00000
37 -6.1384 1.00000
38 -6.1379 1.00000
39 -6.1350 1.00000
40 -6.1334 1.00000
41 -6.1303 1.00000
42 -6.1280 1.00000
43 -6.1259 1.00000
44 -6.1252 1.00000
45 -6.1235 1.00000
46 -6.1216 1.00000
47 -6.1192 1.00000
48 -6.1177 1.00000
49 -6.1154 1.00000
50 -6.1123 1.00000
51 -6.0336 1.00000
52 -6.0298 1.00000
53 -6.0280 1.00000
54 -5.9733 1.00000
55 -5.9700 1.00000
56 -5.9685 1.00000
57 -5.9661 1.00000
58 -5.9643 1.00000
59 -5.9619 1.00000
60 -5.8067 1.00000
61 -5.7773 1.00000
62 -5.7736 1.00000
63 -5.7706 1.00000
64 -5.7666 1.00000
65 -5.7630 1.00000
66 -5.6529 1.00000
67 -5.6507 1.00000
68 -5.6463 1.00000
69 -5.6444 1.00000
70 -5.6422 1.00000
71 -5.6411 1.00000
72 -5.3772 1.00000
73 -5.3022 1.00000
74 -5.3002 1.00000
75 -5.2977 1.00000
76 -5.2954 1.00000
77 -5.2931 1.00000
78 -5.2795 1.00000
79 -5.2062 1.00000
80 -5.2031 1.00000
81 -5.1778 1.00000
82 -5.1662 1.00000
83 -5.1475 1.00000
84 -5.1370 1.00000
85 -5.1331 1.00000
86 -5.1311 1.00000
87 -5.1172 1.00000
88 -5.0985 1.00000
89 -5.0958 1.00000
90 -5.0925 1.00000
91 -5.0920 1.00000
92 -5.0910 1.00000
93 -5.0733 1.00000
94 -4.9807 1.00000
95 -4.6979 1.00000
96 -4.6931 1.00000
97 -4.6880 1.00000
98 -4.6819 1.00000
99 -4.6799 1.00000
100 -4.6749 1.00000
101 -4.6367 1.00000
102 -4.6328 1.00000
103 -4.6282 1.00000
104 -4.6269 1.00000
105 -4.6248 1.00000
106 -4.6224 1.00000
107 -4.6222 1.00000
108 -4.6208 1.00000
109 -4.6189 1.00000
110 -4.6171 1.00000
111 -4.6128 1.00000
112 -4.5975 1.00000
113 -4.5013 1.00000
114 -4.4948 1.00000
115 -4.4901 1.00000
116 -4.4894 1.00000
117 -4.4863 1.00000
118 -4.4847 1.00000
119 -4.2332 1.00000
120 -4.2316 1.00000
121 -4.2077 1.00000
122 -4.2049 1.00000
123 -4.1989 1.00000
124 -4.1921 1.00000
125 -4.1900 1.00000
126 -4.1857 1.00000
127 -4.1831 1.00000
128 -4.1175 1.00000
129 -4.1161 1.00000
130 -4.1124 1.00000
131 -4.0739 1.00000
132 -4.0556 1.00000
133 -4.0503 1.00000
134 -4.0431 1.00000
135 -4.0391 1.00000
136 -4.0342 1.00000
137 -4.0331 1.00000
138 -3.9771 1.00000
139 -3.9015 1.00000
140 -3.8974 1.00000
141 -3.8961 1.00000
142 -3.8929 1.00000
143 -3.8873 1.00000
144 -3.8849 1.00000
145 -3.8778 1.00000
146 -3.8776 1.00000
147 -3.8417 1.00000
148 -3.7664 1.00000
149 -3.7646 1.00000
150 -3.6704 1.00000
151 -3.6671 1.00000
152 -3.6633 1.00000
153 -3.6607 1.00000
154 -3.6574 1.00000
155 -3.6531 1.00000
156 -3.5772 1.00000
157 -3.5727 1.00000
158 -3.5638 1.00000
159 -3.5555 1.00000
160 -3.4176 1.00000
161 -3.4112 1.00000
162 -3.4074 1.00000
163 -3.4057 1.00000
164 -3.4014 1.00000
165 -3.4011 1.00000
166 -3.3501 1.00000
167 -3.3056 1.00000
168 -3.3050 1.00000
169 -3.2976 1.00000
170 -3.2947 1.00000
171 -3.2888 1.00000
172 -3.2847 1.00000
173 -3.2620 1.00000
174 -3.2567 1.00000
175 -3.2369 1.00000
176 -3.2322 1.00000
177 -3.2211 1.00000
178 -3.2177 1.00000
179 -3.2149 1.00000
180 -3.2121 1.00000
181 -3.2111 1.00000
182 -3.2089 1.00000
183 -3.2057 1.00000
184 -3.2035 1.00000
185 -3.2013 1.00000
186 -3.2004 1.00000
187 -3.1973 1.00000
188 -3.1945 1.00000
189 -3.1926 1.00000
190 -3.1887 1.00000
191 -3.1868 1.00000
192 -3.1835 1.00000
193 -3.1814 1.00000
194 -3.1400 1.00000
195 -3.1039 1.00000
196 -3.0807 1.00000
197 -3.0714 1.00000
198 -3.0674 1.00000
199 -3.0644 1.00000
200 -3.0476 1.00000
201 -3.0371 1.00000
202 -3.0149 1.00000
203 -3.0104 1.00000
204 -3.0006 1.00000
205 -2.9961 1.00000
206 -2.9889 1.00000
207 -2.9514 1.00000
208 -2.9347 1.00000
209 -2.9153 1.00000
210 -2.9115 1.00000
211 -2.9050 1.00000
212 -2.8874 1.00000
213 -2.8836 1.00000
214 -2.8790 1.00000
215 -2.8750 1.00000
216 -2.8011 1.00000
217 -2.6271 1.00000
218 -2.5103 1.00000
219 -2.5080 1.00000
220 -2.5066 1.00000
221 -2.5004 1.00000
222 -2.4966 1.00000
223 -2.4963 1.00000
224 -2.4935 1.00000
225 -2.4454 1.00000
226 -2.4415 1.00000
227 -2.4377 1.00000
228 -2.4367 1.00000
229 -2.4327 1.00000
230 -2.4258 1.00000
231 -2.3849 1.00000
232 -2.3789 1.00000
233 -2.3739 1.00000
234 -2.3207 1.00000
235 -2.3040 1.00000
236 -2.2858 1.00000
237 -2.2377 1.00000
238 -2.2322 1.00000
239 -2.2315 1.00000
240 -2.2275 1.00000
241 -2.2262 1.00000
242 -2.2222 1.00000
243 -2.1513 1.00000
244 -2.1434 1.00000
245 -2.1408 1.00000
246 -2.1330 1.00000
247 -2.1040 1.00000
248 -2.0242 1.00000
249 -1.8611 1.00000
250 -1.8521 1.00000
251 -1.8452 1.00000
252 -1.8415 1.00000
253 -1.8405 1.00000
254 -1.8361 1.00000
255 -1.8002 1.00000
256 -1.7839 1.00000
257 -1.7664 1.00000
258 -1.7625 1.00000
259 -1.7586 1.00000
260 -1.7558 1.00000
261 -1.7548 1.00000
262 -1.7503 1.00000
263 -1.7275 1.00000
264 -1.7263 1.00000
265 -1.7230 1.00000
266 -1.7197 1.00000
267 -1.7181 1.00000
268 -1.7129 1.00000
269 -1.5560 1.00000
270 -1.5519 1.00000
271 -1.5469 1.00000
272 -1.5413 1.00000
273 -1.5396 1.00000
274 -1.5382 1.00000
275 -1.5002 1.00000
276 -1.4832 1.00000
277 -1.4805 1.00000
278 -1.4741 1.00000
279 -1.4652 1.00000
280 -1.4392 1.00000
281 -1.4343 1.00000
282 -1.4265 1.00000
283 -1.4251 1.00000
284 -1.4198 1.00000
285 -1.4044 1.00000
286 -1.3927 1.00000
287 -1.3905 1.00000
288 -1.2937 1.00000
289 -1.2769 1.00000
290 -1.2717 1.00000
291 -1.2690 1.00000
292 -1.2640 1.00000
293 -1.2584 1.00000
294 -1.2530 1.00000
295 -1.1577 1.00000
296 -1.1550 1.00000
297 -1.1518 1.00000
298 -0.9794 1.00000
299 -0.9712 1.00000
300 -0.9485 1.00000
301 -0.7528 1.00000
302 -0.7488 1.00000
303 -0.7458 1.00000
304 -0.7455 1.00000
305 -0.7420 1.00000
306 -0.7410 1.00000
307 -0.6816 1.00000
308 -0.6776 1.00000
309 -0.6061 1.00000
310 -0.5568 1.00000
311 -0.5497 1.00000
312 -0.5454 1.00000
313 -0.5433 1.00000
314 -0.5296 1.00000
315 -0.4972 1.00000
316 -0.4323 1.00000
317 -0.4205 1.00000
318 -0.4009 1.00000
319 -0.3451 1.00061
320 -0.3438 1.00069
321 -0.3425 1.00078
322 -0.2383 0.87132
323 -0.2271 0.72520
324 -0.1825 0.07355
325 -0.1810 0.06144
326 -0.1764 0.02787
327 -0.1759 0.02476
328 -0.1728 0.00765
329 -0.1691 -0.00829
330 -0.1683 -0.01099
331 -0.1661 -0.01809
332 -0.1649 -0.02130
333 -0.1582 -0.03260
334 -0.1563 -0.03414
335 -0.1512 -0.03542
336 -0.1125 -0.00761
337 -0.1119 -0.00731
338 -0.1090 -0.00601
339 0.0232 -0.00000
340 0.0479 -0.00000
341 0.0549 -0.00000
342 0.0648 -0.00000
343 0.0666 -0.00000
344 0.0689 -0.00000
345 0.0706 -0.00000
346 0.0792 -0.00000
347 0.0849 -0.00000
348 0.0884 -0.00000
349 0.0915 -0.00000
350 0.0931 -0.00000
351 0.0951 -0.00000
352 0.0972 -0.00000
353 0.1677 -0.00000
354 0.3728 -0.00000
355 0.3750 -0.00000
356 0.3760 -0.00000
357 0.4003 -0.00000
358 0.4007 -0.00000
359 0.4021 -0.00000
360 0.4590 -0.00000
361 0.7310 -0.00000
362 0.7415 -0.00000
363 0.7623 -0.00000
364 1.7508 0.00000
365 1.8546 0.00000
366 1.8559 0.00000
367 1.8560 0.00000
368 1.8576 0.00000
369 1.8589 0.00000
370 1.8650 0.00000
371 2.1136 0.00000
372 2.1530 0.00000
373 2.1659 0.00000
374 2.1705 0.00000
375 2.1802 0.00000
376 2.1872 0.00000
377 2.2095 0.00000
378 2.2322 0.00000
379 2.3203 0.00000
380 2.3816 0.00000
381 2.3926 0.00000
382 2.3953 0.00000
383 2.3969 0.00000
384 2.4303 0.00000
385 2.4542 0.00000
386 2.5205 0.00000
387 2.5303 0.00000
388 2.5365 0.00000
389 2.8653 0.00000
390 2.8697 0.00000
391 2.8827 0.00000
392 3.4534 0.00000
393 3.4978 0.00000
394 3.5029 0.00000
395 3.5208 0.00000
396 3.5417 0.00000
397 3.5738 0.00000
398 4.2827 0.00000
399 4.3454 0.00000
400 4.4372 0.00000
401 4.4783 0.00000
402 4.5083 0.00000
403 4.5454 0.00000
404 4.6345 0.00000
405 4.8056 0.00000
406 5.1169 0.00000
407 5.2519 0.00000
408 5.3299 0.00000
409 5.3428 0.00000
410 5.3755 0.00000
411 5.3853 0.00000
412 5.4201 0.00000
413 5.4415 0.00000
414 5.5944 0.00000
415 5.7186 0.00000
416 5.8154 0.00000
417 5.8265 0.00000
418 5.8798 0.00000
419 5.9287 0.00000
420 5.9519 0.00000
421 5.9782 0.00000
422 6.1533 0.00000
423 6.2647 0.00000
424 6.3107 0.00000
425 6.3796 0.00000
426 6.3996 0.00000
427 6.4126 0.00000
428 6.4652 0.00000
429 6.4869 0.00000
430 6.5546 0.00000
431 6.7604 0.00000
432 6.7755 0.00000
433 6.8448 0.00000
434 6.8815 0.00000
435 6.9066 0.00000
436 6.9492 0.00000
437 7.1146 0.00000
438 7.1373 0.00000
439 7.2093 0.00000
440 7.3041 0.00000
441 7.3448 0.00000
442 7.3856 0.00000
443 7.4119 0.00000
444 7.4504 0.00000
445 7.4700 0.00000
446 7.5014 0.00000
447 7.5448 0.00000
448 7.5732 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.4607 1.00000
2 -21.0137 1.00000
3 -20.6631 1.00000
4 -19.8608 1.00000
5 -11.7606 1.00000
6 -9.5735 1.00000
7 -9.3872 1.00000
8 -8.8872 1.00000
9 -8.3826 1.00000
10 -8.2772 1.00000
11 -8.2746 1.00000
12 -8.2090 1.00000
13 -7.5743 1.00000
14 -7.3887 1.00000
15 -7.3868 1.00000
16 -7.2593 1.00000
17 -7.1654 1.00000
18 -7.0738 1.00000
19 -7.0575 1.00000
20 -7.0516 1.00000
21 -7.0463 1.00000
22 -7.0338 1.00000
23 -6.8796 1.00000
24 -6.8713 1.00000
25 -6.8413 1.00000
26 -6.8148 1.00000
27 -6.7145 1.00000
28 -6.7130 1.00000
29 -6.6771 1.00000
30 -6.6481 1.00000
31 -6.6453 1.00000
32 -6.5489 1.00000
33 -6.5440 1.00000
34 -6.5252 1.00000
35 -6.4673 1.00000
36 -6.4309 1.00000
37 -6.4295 1.00000
38 -6.4031 1.00000
39 -6.3245 1.00000
40 -6.3143 1.00000
41 -6.3121 1.00000
42 -6.2875 1.00000
43 -6.2834 1.00000
44 -6.1786 1.00000
45 -6.1728 1.00000
46 -6.1619 1.00000
47 -6.1241 1.00000
48 -6.0716 1.00000
49 -6.0640 1.00000
50 -6.0018 1.00000
51 -5.9998 1.00000
52 -5.9751 1.00000
53 -5.9714 1.00000
54 -5.9528 1.00000
55 -5.9483 1.00000
56 -5.9373 1.00000
57 -5.9249 1.00000
58 -5.9117 1.00000
59 -5.9102 1.00000
60 -5.9030 1.00000
61 -5.8974 1.00000
62 -5.8938 1.00000
63 -5.8900 1.00000
64 -5.8151 1.00000
65 -5.8134 1.00000
66 -5.7429 1.00000
67 -5.7400 1.00000
68 -5.6848 1.00000
69 -5.6541 1.00000
70 -5.6431 1.00000
71 -5.5719 1.00000
72 -5.5646 1.00000
73 -5.5551 1.00000
74 -5.5504 1.00000
75 -5.4846 1.00000
76 -5.4828 1.00000
77 -5.3784 1.00000
78 -5.3614 1.00000
79 -5.3194 1.00000
80 -5.2551 1.00000
81 -5.2425 1.00000
82 -5.1868 1.00000
83 -5.1833 1.00000
84 -5.1367 1.00000
85 -5.1251 1.00000
86 -5.1043 1.00000
87 -5.0472 1.00000
88 -5.0315 1.00000
89 -5.0174 1.00000
90 -5.0068 1.00000
91 -4.9914 1.00000
92 -4.9654 1.00000
93 -4.9520 1.00000
94 -4.9392 1.00000
95 -4.9233 1.00000
96 -4.8970 1.00000
97 -4.8412 1.00000
98 -4.8379 1.00000
99 -4.7820 1.00000
100 -4.7759 1.00000
101 -4.7359 1.00000
102 -4.7328 1.00000
103 -4.7111 1.00000
104 -4.7043 1.00000
105 -4.6934 1.00000
106 -4.6629 1.00000
107 -4.6588 1.00000
108 -4.5841 1.00000
109 -4.5817 1.00000
110 -4.5532 1.00000
111 -4.5362 1.00000
112 -4.5160 1.00000
113 -4.5120 1.00000
114 -4.4651 1.00000
115 -4.4615 1.00000
116 -4.4295 1.00000
117 -4.3340 1.00000
118 -4.3264 1.00000
119 -4.3185 1.00000
120 -4.2865 1.00000
121 -4.2801 1.00000
122 -4.2204 1.00000
123 -4.2113 1.00000
124 -4.1425 1.00000
125 -4.1277 1.00000
126 -4.1226 1.00000
127 -4.1191 1.00000
128 -4.0910 1.00000
129 -4.0893 1.00000
130 -4.0395 1.00000
131 -4.0225 1.00000
132 -4.0162 1.00000
133 -4.0125 1.00000
134 -4.0045 1.00000
135 -3.9720 1.00000
136 -3.9587 1.00000
137 -3.9445 1.00000
138 -3.9322 1.00000
139 -3.9159 1.00000
140 -3.9009 1.00000
141 -3.8933 1.00000
142 -3.8884 1.00000
143 -3.8543 1.00000
144 -3.8289 1.00000
145 -3.7935 1.00000
146 -3.7303 1.00000
147 -3.7267 1.00000
148 -3.7136 1.00000
149 -3.7118 1.00000
150 -3.7029 1.00000
151 -3.6958 1.00000
152 -3.6729 1.00000
153 -3.6507 1.00000
154 -3.6255 1.00000
155 -3.6128 1.00000
156 -3.5974 1.00000
157 -3.5866 1.00000
158 -3.5762 1.00000
159 -3.5521 1.00000
160 -3.5387 1.00000
161 -3.5107 1.00000
162 -3.5058 1.00000
163 -3.5013 1.00000
164 -3.4933 1.00000
165 -3.4889 1.00000
166 -3.4638 1.00000
167 -3.4488 1.00000
168 -3.4412 1.00000
169 -3.4295 1.00000
170 -3.3895 1.00000
171 -3.3812 1.00000
172 -3.3716 1.00000
173 -3.3574 1.00000
174 -3.3467 1.00000
175 -3.3383 1.00000
176 -3.3287 1.00000
177 -3.3178 1.00000
178 -3.3043 1.00000
179 -3.3001 1.00000
180 -3.2867 1.00000
181 -3.2588 1.00000
182 -3.2280 1.00000
183 -3.2197 1.00000
184 -3.2074 1.00000
185 -3.1946 1.00000
186 -3.1847 1.00000
187 -3.1819 1.00000
188 -3.1679 1.00000
189 -3.1532 1.00000
190 -3.1444 1.00000
191 -3.1426 1.00000
192 -3.1378 1.00000
193 -3.1328 1.00000
194 -3.1190 1.00000
195 -3.1079 1.00000
196 -3.1053 1.00000
197 -3.0934 1.00000
198 -3.0521 1.00000
199 -3.0372 1.00000
200 -2.9774 1.00000
201 -2.9415 1.00000
202 -2.9294 1.00000
203 -2.8994 1.00000
204 -2.8537 1.00000
205 -2.8438 1.00000
206 -2.8345 1.00000
207 -2.8209 1.00000
208 -2.8065 1.00000
209 -2.7728 1.00000
210 -2.7247 1.00000
211 -2.7203 1.00000
212 -2.7155 1.00000
213 -2.7046 1.00000
214 -2.6823 1.00000
215 -2.6051 1.00000
216 -2.5624 1.00000
217 -2.5514 1.00000
218 -2.5454 1.00000
219 -2.5327 1.00000
220 -2.5052 1.00000
221 -2.4823 1.00000
222 -2.3915 1.00000
223 -2.3842 1.00000
224 -2.3810 1.00000
225 -2.3785 1.00000
226 -2.3751 1.00000
227 -2.3718 1.00000
228 -2.3666 1.00000
229 -2.3476 1.00000
230 -2.3441 1.00000
231 -2.3402 1.00000
232 -2.3298 1.00000
233 -2.3069 1.00000
234 -2.2860 1.00000
235 -2.2717 1.00000
236 -2.2653 1.00000
237 -2.2443 1.00000
238 -2.1792 1.00000
239 -2.1770 1.00000
240 -2.1618 1.00000
241 -2.1539 1.00000
242 -2.1183 1.00000
243 -2.1099 1.00000
244 -2.0825 1.00000
245 -2.0349 1.00000
246 -1.9959 1.00000
247 -1.9708 1.00000
248 -1.9468 1.00000
249 -1.9328 1.00000
250 -1.9228 1.00000
251 -1.9042 1.00000
252 -1.8935 1.00000
253 -1.8137 1.00000
254 -1.8039 1.00000
255 -1.7893 1.00000
256 -1.7587 1.00000
257 -1.7158 1.00000
258 -1.7133 1.00000
259 -1.6248 1.00000
260 -1.6092 1.00000
261 -1.6040 1.00000
262 -1.5819 1.00000
263 -1.5779 1.00000
264 -1.5639 1.00000
265 -1.5606 1.00000
266 -1.5180 1.00000
267 -1.5074 1.00000
268 -1.4386 1.00000
269 -1.4185 1.00000
270 -1.4010 1.00000
271 -1.3969 1.00000
272 -1.3923 1.00000
273 -1.3820 1.00000
274 -1.3485 1.00000
275 -1.3333 1.00000
276 -1.3228 1.00000
277 -1.3170 1.00000
278 -1.3115 1.00000
279 -1.3077 1.00000
280 -1.2962 1.00000
281 -1.2751 1.00000
282 -1.2688 1.00000
283 -1.2560 1.00000
284 -1.2269 1.00000
285 -1.2163 1.00000
286 -1.1881 1.00000
287 -1.1820 1.00000
288 -1.1585 1.00000
289 -1.1456 1.00000
290 -1.1105 1.00000
291 -1.1051 1.00000
292 -1.0634 1.00000
293 -1.0465 1.00000
294 -1.0456 1.00000
295 -1.0424 1.00000
296 -1.0331 1.00000
297 -1.0054 1.00000
298 -0.8856 1.00000
299 -0.8799 1.00000
300 -0.8421 1.00000
301 -0.8293 1.00000
302 -0.8227 1.00000
303 -0.8165 1.00000
304 -0.7882 1.00000
305 -0.7695 1.00000
306 -0.7585 1.00000
307 -0.7131 1.00000
308 -0.7044 1.00000
309 -0.6866 1.00000
310 -0.6572 1.00000
311 -0.6414 1.00000
312 -0.6382 1.00000
313 -0.6284 1.00000
314 -0.5886 1.00000
315 -0.5767 1.00000
316 -0.5737 1.00000
317 -0.5313 1.00000
318 -0.5249 1.00000
319 -0.5177 1.00000
320 -0.5089 1.00000
321 -0.4611 1.00000
322 -0.4552 1.00000
323 -0.4234 1.00000
324 -0.4212 1.00000
325 -0.4018 1.00000
326 -0.3964 1.00000
327 -0.3941 1.00000
328 -0.3795 1.00001
329 -0.3770 1.00002
330 -0.3467 1.00052
331 -0.3409 1.00090
332 -0.3315 1.00207
333 -0.3297 1.00240
334 -0.3273 1.00290
335 -0.3145 1.00734
336 -0.3049 1.01315
337 -0.2226 0.65642
338 -0.2047 0.35862
339 -0.2011 0.30160
340 -0.1971 0.24191
341 -0.1481 -0.03461
342 -0.1428 -0.03148
343 -0.1367 -0.02624
344 -0.1291 -0.01930
345 -0.1272 -0.01768
346 -0.1245 -0.01542
347 -0.0980 -0.00266
348 -0.0955 -0.00216
349 0.0231 -0.00000
350 0.0605 -0.00000
351 0.0652 -0.00000
352 0.0912 -0.00000
353 0.0936 -0.00000
354 0.1212 -0.00000
355 0.1248 -0.00000
356 0.1368 -0.00000
357 0.3307 -0.00000
358 0.4430 -0.00000
359 0.4640 -0.00000
360 0.4659 -0.00000
361 0.5616 -0.00000
362 0.5986 -0.00000
363 0.6459 -0.00000
364 0.6531 -0.00000
365 0.7019 -0.00000
366 1.2702 0.00000
367 1.3974 0.00000
368 1.4079 0.00000
369 1.4734 0.00000
370 1.5630 0.00000
371 1.6585 0.00000
372 1.6894 0.00000
373 1.7688 0.00000
374 1.7746 0.00000
375 1.8507 0.00000
376 1.9080 0.00000
377 1.9748 0.00000
378 2.1083 0.00000
379 2.1177 0.00000
380 2.2893 0.00000
381 2.2982 0.00000
382 2.7356 0.00000
383 2.7699 0.00000
384 2.7908 0.00000
385 2.8277 0.00000
386 3.0031 0.00000
387 3.0754 0.00000
388 3.3176 0.00000
389 3.3217 0.00000
390 3.3467 0.00000
391 3.3737 0.00000
392 3.7521 0.00000
393 3.8161 0.00000
394 3.9506 0.00000
395 3.9853 0.00000
396 4.0392 0.00000
397 4.0959 0.00000
398 4.1180 0.00000
399 4.2386 0.00000
400 4.2634 0.00000
401 4.3810 0.00000
402 4.9472 0.00000
403 5.0361 0.00000
404 5.0544 0.00000
405 5.0939 0.00000
406 5.2114 0.00000
407 5.2594 0.00000
408 5.3617 0.00000
409 5.4148 0.00000
410 5.4319 0.00000
411 5.4543 0.00000
412 5.5124 0.00000
413 5.5684 0.00000
414 5.7293 0.00000
415 5.7548 0.00000
416 5.8248 0.00000
417 5.8727 0.00000
418 5.9216 0.00000
419 5.9542 0.00000
420 5.9771 0.00000
421 5.9866 0.00000
422 5.9887 0.00000
423 6.0025 0.00000
424 6.0239 0.00000
425 6.0595 0.00000
426 6.0881 0.00000
427 6.2093 0.00000
428 6.2675 0.00000
429 6.4072 0.00000
430 6.4765 0.00000
431 6.5293 0.00000
432 6.5703 0.00000
433 6.6483 0.00000
434 6.6814 0.00000
435 6.7213 0.00000
436 6.7614 0.00000
437 6.7853 0.00000
438 6.8299 0.00000
439 6.8392 0.00000
440 6.8913 0.00000
441 6.9207 0.00000
442 6.9521 0.00000
443 6.9645 0.00000
444 7.0140 0.00000
445 7.0845 0.00000
446 7.1376 0.00000
447 7.2221 0.00000
448 7.2821 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4607 1.00000
2 -21.0137 1.00000
3 -20.6631 1.00000
4 -19.8608 1.00000
5 -11.7606 1.00000
6 -9.5735 1.00000
7 -9.3872 1.00000
8 -8.8870 1.00000
9 -8.3835 1.00000
10 -8.2778 1.00000
11 -8.2729 1.00000
12 -8.2093 1.00000
13 -7.5742 1.00000
14 -7.3885 1.00000
15 -7.3866 1.00000
16 -7.2603 1.00000
17 -7.1692 1.00000
18 -7.0766 1.00000
19 -7.0581 1.00000
20 -7.0490 1.00000
21 -7.0450 1.00000
22 -7.0300 1.00000
23 -6.8755 1.00000
24 -6.8712 1.00000
25 -6.8441 1.00000
26 -6.8140 1.00000
27 -6.7138 1.00000
28 -6.7133 1.00000
29 -6.6754 1.00000
30 -6.6483 1.00000
31 -6.6466 1.00000
32 -6.5506 1.00000
33 -6.5465 1.00000
34 -6.5234 1.00000
35 -6.4669 1.00000
36 -6.4308 1.00000
37 -6.4296 1.00000
38 -6.4023 1.00000
39 -6.3263 1.00000
40 -6.3127 1.00000
41 -6.3115 1.00000
42 -6.2863 1.00000
43 -6.2842 1.00000
44 -6.1780 1.00000
45 -6.1734 1.00000
46 -6.1592 1.00000
47 -6.1199 1.00000
48 -6.0750 1.00000
49 -6.0626 1.00000
50 -6.0052 1.00000
51 -6.0016 1.00000
52 -5.9788 1.00000
53 -5.9725 1.00000
54 -5.9552 1.00000
55 -5.9484 1.00000
56 -5.9337 1.00000
57 -5.9236 1.00000
58 -5.9125 1.00000
59 -5.9103 1.00000
60 -5.9050 1.00000
61 -5.8957 1.00000
62 -5.8919 1.00000
63 -5.8905 1.00000
64 -5.8195 1.00000
65 -5.8128 1.00000
66 -5.7429 1.00000
67 -5.7412 1.00000
68 -5.6794 1.00000
69 -5.6561 1.00000
70 -5.6428 1.00000
71 -5.5749 1.00000
72 -5.5651 1.00000
73 -5.5545 1.00000
74 -5.5517 1.00000
75 -5.4854 1.00000
76 -5.4824 1.00000
77 -5.3913 1.00000
78 -5.3621 1.00000
79 -5.3160 1.00000
80 -5.2463 1.00000
81 -5.2305 1.00000
82 -5.1895 1.00000
83 -5.1820 1.00000
84 -5.1369 1.00000
85 -5.1328 1.00000
86 -5.1073 1.00000
87 -5.0596 1.00000
88 -5.0314 1.00000
89 -5.0121 1.00000
90 -5.0054 1.00000
91 -4.9767 1.00000
92 -4.9631 1.00000
93 -4.9597 1.00000
94 -4.9369 1.00000
95 -4.9295 1.00000
96 -4.8884 1.00000
97 -4.8410 1.00000
98 -4.8372 1.00000
99 -4.7823 1.00000
100 -4.7770 1.00000
101 -4.7353 1.00000
102 -4.7310 1.00000
103 -4.7097 1.00000
104 -4.7024 1.00000
105 -4.7005 1.00000
106 -4.6604 1.00000
107 -4.6545 1.00000
108 -4.5850 1.00000
109 -4.5808 1.00000
110 -4.5509 1.00000
111 -4.5459 1.00000
112 -4.5166 1.00000
113 -4.5113 1.00000
114 -4.4651 1.00000
115 -4.4618 1.00000
116 -4.4291 1.00000
117 -4.3296 1.00000
118 -4.3254 1.00000
119 -4.3223 1.00000
120 -4.2842 1.00000
121 -4.2810 1.00000
122 -4.2226 1.00000
123 -4.2112 1.00000
124 -4.1435 1.00000
125 -4.1273 1.00000
126 -4.1247 1.00000
127 -4.1225 1.00000
128 -4.0874 1.00000
129 -4.0845 1.00000
130 -4.0357 1.00000
131 -4.0293 1.00000
132 -4.0161 1.00000
133 -4.0131 1.00000
134 -4.0084 1.00000
135 -3.9783 1.00000
136 -3.9639 1.00000
137 -3.9432 1.00000
138 -3.9300 1.00000
139 -3.9164 1.00000
140 -3.8938 1.00000
141 -3.8896 1.00000
142 -3.8792 1.00000
143 -3.8498 1.00000
144 -3.8281 1.00000
145 -3.7997 1.00000
146 -3.7275 1.00000
147 -3.7228 1.00000
148 -3.7168 1.00000
149 -3.7127 1.00000
150 -3.7040 1.00000
151 -3.6963 1.00000
152 -3.6734 1.00000
153 -3.6531 1.00000
154 -3.6252 1.00000
155 -3.6144 1.00000
156 -3.5957 1.00000
157 -3.5832 1.00000
158 -3.5729 1.00000
159 -3.5554 1.00000
160 -3.5356 1.00000
161 -3.5074 1.00000
162 -3.5048 1.00000
163 -3.4993 1.00000
164 -3.4944 1.00000
165 -3.4833 1.00000
166 -3.4630 1.00000
167 -3.4512 1.00000
168 -3.4409 1.00000
169 -3.4232 1.00000
170 -3.3860 1.00000
171 -3.3789 1.00000
172 -3.3718 1.00000
173 -3.3542 1.00000
174 -3.3439 1.00000
175 -3.3363 1.00000
176 -3.3310 1.00000
177 -3.3178 1.00000
178 -3.3039 1.00000
179 -3.2989 1.00000
180 -3.2817 1.00000
181 -3.2540 1.00000
182 -3.2260 1.00000
183 -3.2203 1.00000
184 -3.2130 1.00000
185 -3.1973 1.00000
186 -3.1826 1.00000
187 -3.1774 1.00000
188 -3.1672 1.00000
189 -3.1597 1.00000
190 -3.1501 1.00000
191 -3.1444 1.00000
192 -3.1420 1.00000
193 -3.1386 1.00000
194 -3.1231 1.00000
195 -3.1113 1.00000
196 -3.1051 1.00000
197 -3.0991 1.00000
198 -3.0502 1.00000
199 -3.0368 1.00000
200 -2.9854 1.00000
201 -2.9401 1.00000
202 -2.9215 1.00000
203 -2.9086 1.00000
204 -2.8540 1.00000
205 -2.8464 1.00000
206 -2.8340 1.00000
207 -2.8264 1.00000
208 -2.8095 1.00000
209 -2.7707 1.00000
210 -2.7333 1.00000
211 -2.7213 1.00000
212 -2.7163 1.00000
213 -2.7112 1.00000
214 -2.6650 1.00000
215 -2.5981 1.00000
216 -2.5595 1.00000
217 -2.5498 1.00000
218 -2.5428 1.00000
219 -2.5372 1.00000
220 -2.5249 1.00000
221 -2.4901 1.00000
222 -2.3886 1.00000
223 -2.3861 1.00000
224 -2.3816 1.00000
225 -2.3797 1.00000
226 -2.3738 1.00000
227 -2.3709 1.00000
228 -2.3667 1.00000
229 -2.3578 1.00000
230 -2.3439 1.00000
231 -2.3358 1.00000
232 -2.3199 1.00000
233 -2.3035 1.00000
234 -2.2790 1.00000
235 -2.2763 1.00000
236 -2.2638 1.00000
237 -2.2492 1.00000
238 -2.1749 1.00000
239 -2.1702 1.00000
240 -2.1664 1.00000
241 -2.1612 1.00000
242 -2.1203 1.00000
243 -2.1060 1.00000
244 -2.0752 1.00000
245 -2.0146 1.00000
246 -1.9949 1.00000
247 -1.9696 1.00000
248 -1.9553 1.00000
249 -1.9368 1.00000
250 -1.9207 1.00000
251 -1.9032 1.00000
252 -1.8957 1.00000
253 -1.8159 1.00000
254 -1.8071 1.00000
255 -1.7876 1.00000
256 -1.7768 1.00000
257 -1.7150 1.00000
258 -1.7117 1.00000
259 -1.6282 1.00000
260 -1.6105 1.00000
261 -1.6063 1.00000
262 -1.5821 1.00000
263 -1.5735 1.00000
264 -1.5636 1.00000
265 -1.5601 1.00000
266 -1.5184 1.00000
267 -1.5023 1.00000
268 -1.4328 1.00000
269 -1.4209 1.00000
270 -1.3985 1.00000
271 -1.3957 1.00000
272 -1.3883 1.00000
273 -1.3792 1.00000
274 -1.3494 1.00000
275 -1.3399 1.00000
276 -1.3211 1.00000
277 -1.3150 1.00000
278 -1.3134 1.00000
279 -1.3078 1.00000
280 -1.2970 1.00000
281 -1.2754 1.00000
282 -1.2696 1.00000
283 -1.2516 1.00000
284 -1.2410 1.00000
285 -1.2116 1.00000
286 -1.1919 1.00000
287 -1.1824 1.00000
288 -1.1605 1.00000
289 -1.1514 1.00000
290 -1.1107 1.00000
291 -1.1050 1.00000
292 -1.0631 1.00000
293 -1.0464 1.00000
294 -1.0455 1.00000
295 -1.0368 1.00000
296 -1.0313 1.00000
297 -1.0103 1.00000
298 -0.8853 1.00000
299 -0.8778 1.00000
300 -0.8445 1.00000
301 -0.8300 1.00000
302 -0.8222 1.00000
303 -0.8145 1.00000
304 -0.7746 1.00000
305 -0.7696 1.00000
306 -0.7614 1.00000
307 -0.7136 1.00000
308 -0.7041 1.00000
309 -0.6889 1.00000
310 -0.6521 1.00000
311 -0.6434 1.00000
312 -0.6381 1.00000
313 -0.6227 1.00000
314 -0.5892 1.00000
315 -0.5767 1.00000
316 -0.5735 1.00000
317 -0.5352 1.00000
318 -0.5215 1.00000
319 -0.5198 1.00000
320 -0.5065 1.00000
321 -0.4620 1.00000
322 -0.4556 1.00000
323 -0.4270 1.00000
324 -0.4211 1.00000
325 -0.3995 1.00000
326 -0.3974 1.00000
327 -0.3909 1.00000
328 -0.3803 1.00001
329 -0.3766 1.00002
330 -0.3477 1.00048
331 -0.3399 1.00099
332 -0.3348 1.00156
333 -0.3300 1.00234
334 -0.3241 1.00373
335 -0.3163 1.00654
336 -0.3031 1.01454
337 -0.2251 0.69534
338 -0.2060 0.37963
339 -0.2013 0.30496
340 -0.1973 0.24525
341 -0.1486 -0.03483
342 -0.1436 -0.03204
343 -0.1374 -0.02690
344 -0.1317 -0.02170
345 -0.1297 -0.01986
346 -0.1234 -0.01456
347 -0.0974 -0.00253
348 -0.0953 -0.00214
349 0.0285 -0.00000
350 0.0546 -0.00000
351 0.0658 -0.00000
352 0.0944 -0.00000
353 0.0963 -0.00000
354 0.1226 -0.00000
355 0.1265 -0.00000
356 0.1372 -0.00000
357 0.3282 -0.00000
358 0.4436 -0.00000
359 0.4641 -0.00000
360 0.4666 -0.00000
361 0.5693 -0.00000
362 0.5931 -0.00000
363 0.6478 -0.00000
364 0.6570 -0.00000
365 0.7067 -0.00000
366 1.2748 0.00000
367 1.3973 0.00000
368 1.4062 0.00000
369 1.4875 0.00000
370 1.5663 0.00000
371 1.6514 0.00000
372 1.6909 0.00000
373 1.7679 0.00000
374 1.7730 0.00000
375 1.8133 0.00000
376 1.9037 0.00000
377 2.0064 0.00000
378 2.0973 0.00000
379 2.1198 0.00000
380 2.2857 0.00000
381 2.2953 0.00000
382 2.7456 0.00000
383 2.7677 0.00000
384 2.7909 0.00000
385 2.8255 0.00000
386 2.9932 0.00000
387 3.0688 0.00000
388 3.3193 0.00000
389 3.3204 0.00000
390 3.3438 0.00000
391 3.3777 0.00000
392 3.7710 0.00000
393 3.7940 0.00000
394 3.9521 0.00000
395 3.9762 0.00000
396 4.0449 0.00000
397 4.0944 0.00000
398 4.1160 0.00000
399 4.2494 0.00000
400 4.2627 0.00000
401 4.4348 0.00000
402 4.8648 0.00000
403 5.0342 0.00000
404 5.0539 0.00000
405 5.0813 0.00000
406 5.2041 0.00000
407 5.2658 0.00000
408 5.3437 0.00000
409 5.4144 0.00000
410 5.4327 0.00000
411 5.4723 0.00000
412 5.5132 0.00000
413 5.6279 0.00000
414 5.7375 0.00000
415 5.7599 0.00000
416 5.7908 0.00000
417 5.8943 0.00000
418 5.9334 0.00000
419 5.9475 0.00000
420 5.9806 0.00000
421 5.9871 0.00000
422 5.9901 0.00000
423 6.0239 0.00000
424 6.0320 0.00000
425 6.0627 0.00000
426 6.0988 0.00000
427 6.1750 0.00000
428 6.2453 0.00000
429 6.4362 0.00000
430 6.4805 0.00000
431 6.5299 0.00000
432 6.5836 0.00000
433 6.6258 0.00000
434 6.6915 0.00000
435 6.7385 0.00000
436 6.7698 0.00000
437 6.7803 0.00000
438 6.8059 0.00000
439 6.8579 0.00000
440 6.8737 0.00000
441 6.9442 0.00000
442 6.9649 0.00000
443 7.0054 0.00000
444 7.0330 0.00000
445 7.1461 0.00000
446 7.1513 0.00000
447 7.2629 0.00000
448 7.9265 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4607 1.00000
2 -21.0137 1.00000
3 -20.6631 1.00000
4 -19.8608 1.00000
5 -11.7606 1.00000
6 -9.5739 1.00000
7 -9.3872 1.00000
8 -8.8875 1.00000
9 -8.3811 1.00000
10 -8.2778 1.00000
11 -8.2751 1.00000
12 -8.2085 1.00000
13 -7.5735 1.00000
14 -7.3881 1.00000
15 -7.3856 1.00000
16 -7.2620 1.00000
17 -7.1678 1.00000
18 -7.0782 1.00000
19 -7.0585 1.00000
20 -7.0539 1.00000
21 -7.0428 1.00000
22 -7.0320 1.00000
23 -6.8791 1.00000
24 -6.8695 1.00000
25 -6.8393 1.00000
26 -6.8156 1.00000
27 -6.7142 1.00000
28 -6.7130 1.00000
29 -6.6754 1.00000
30 -6.6458 1.00000
31 -6.6450 1.00000
32 -6.5514 1.00000
33 -6.5468 1.00000
34 -6.5255 1.00000
35 -6.4676 1.00000
36 -6.4323 1.00000
37 -6.4307 1.00000
38 -6.3972 1.00000
39 -6.3231 1.00000
40 -6.3156 1.00000
41 -6.3122 1.00000
42 -6.2871 1.00000
43 -6.2840 1.00000
44 -6.1788 1.00000
45 -6.1752 1.00000
46 -6.1586 1.00000
47 -6.1179 1.00000
48 -6.0765 1.00000
49 -6.0635 1.00000
50 -5.9987 1.00000
51 -5.9979 1.00000
52 -5.9784 1.00000
53 -5.9703 1.00000
54 -5.9569 1.00000
55 -5.9491 1.00000
56 -5.9285 1.00000
57 -5.9240 1.00000
58 -5.9116 1.00000
59 -5.9075 1.00000
60 -5.9066 1.00000
61 -5.8960 1.00000
62 -5.8944 1.00000
63 -5.8929 1.00000
64 -5.8192 1.00000
65 -5.8137 1.00000
66 -5.7433 1.00000
67 -5.7412 1.00000
68 -5.6793 1.00000
69 -5.6582 1.00000
70 -5.6436 1.00000
71 -5.5744 1.00000
72 -5.5634 1.00000
73 -5.5557 1.00000
74 -5.5521 1.00000
75 -5.4868 1.00000
76 -5.4844 1.00000
77 -5.3890 1.00000
78 -5.3598 1.00000
79 -5.3246 1.00000
80 -5.2502 1.00000
81 -5.2239 1.00000
82 -5.1904 1.00000
83 -5.1734 1.00000
84 -5.1333 1.00000
85 -5.1282 1.00000
86 -5.1111 1.00000
87 -5.0568 1.00000
88 -5.0305 1.00000
89 -5.0170 1.00000
90 -5.0043 1.00000
91 -4.9811 1.00000
92 -4.9662 1.00000
93 -4.9546 1.00000
94 -4.9326 1.00000
95 -4.9319 1.00000
96 -4.9031 1.00000
97 -4.8417 1.00000
98 -4.8358 1.00000
99 -4.7812 1.00000
100 -4.7730 1.00000
101 -4.7344 1.00000
102 -4.7312 1.00000
103 -4.7093 1.00000
104 -4.7012 1.00000
105 -4.6962 1.00000
106 -4.6639 1.00000
107 -4.6585 1.00000
108 -4.5836 1.00000
109 -4.5801 1.00000
110 -4.5526 1.00000
111 -4.5475 1.00000
112 -4.5164 1.00000
113 -4.5062 1.00000
114 -4.4647 1.00000
115 -4.4624 1.00000
116 -4.4293 1.00000
117 -4.3325 1.00000
118 -4.3280 1.00000
119 -4.3257 1.00000
120 -4.2858 1.00000
121 -4.2773 1.00000
122 -4.2238 1.00000
123 -4.2095 1.00000
124 -4.1465 1.00000
125 -4.1304 1.00000
126 -4.1212 1.00000
127 -4.1127 1.00000
128 -4.0886 1.00000
129 -4.0829 1.00000
130 -4.0352 1.00000
131 -4.0163 1.00000
132 -4.0133 1.00000
133 -4.0048 1.00000
134 -3.9998 1.00000
135 -3.9963 1.00000
136 -3.9504 1.00000
137 -3.9429 1.00000
138 -3.9336 1.00000
139 -3.9228 1.00000
140 -3.9007 1.00000
141 -3.8963 1.00000
142 -3.8864 1.00000
143 -3.8447 1.00000
144 -3.8281 1.00000
145 -3.8059 1.00000
146 -3.7269 1.00000
147 -3.7183 1.00000
148 -3.7164 1.00000
149 -3.7081 1.00000
150 -3.7020 1.00000
151 -3.6956 1.00000
152 -3.6720 1.00000
153 -3.6346 1.00000
154 -3.6251 1.00000
155 -3.6131 1.00000
156 -3.5931 1.00000
157 -3.5893 1.00000
158 -3.5693 1.00000
159 -3.5537 1.00000
160 -3.5439 1.00000
161 -3.5169 1.00000
162 -3.5148 1.00000
163 -3.5024 1.00000
164 -3.4989 1.00000
165 -3.4930 1.00000
166 -3.4682 1.00000
167 -3.4636 1.00000
168 -3.4417 1.00000
169 -3.4381 1.00000
170 -3.3896 1.00000
171 -3.3822 1.00000
172 -3.3712 1.00000
173 -3.3652 1.00000
174 -3.3535 1.00000
175 -3.3434 1.00000
176 -3.3337 1.00000
177 -3.3212 1.00000
178 -3.3079 1.00000
179 -3.3022 1.00000
180 -3.2887 1.00000
181 -3.2541 1.00000
182 -3.2275 1.00000
183 -3.2196 1.00000
184 -3.2112 1.00000
185 -3.1901 1.00000
186 -3.1848 1.00000
187 -3.1818 1.00000
188 -3.1646 1.00000
189 -3.1500 1.00000
190 -3.1437 1.00000
191 -3.1354 1.00000
192 -3.1328 1.00000
193 -3.1223 1.00000
194 -3.1154 1.00000
195 -3.1114 1.00000
196 -3.1078 1.00000
197 -3.0946 1.00000
198 -3.0403 1.00000
199 -3.0319 1.00000
200 -2.9742 1.00000
201 -2.9440 1.00000
202 -2.9309 1.00000
203 -2.8890 1.00000
204 -2.8482 1.00000
205 -2.8437 1.00000
206 -2.8328 1.00000
207 -2.8289 1.00000
208 -2.8081 1.00000
209 -2.7610 1.00000
210 -2.7306 1.00000
211 -2.7266 1.00000
212 -2.7198 1.00000
213 -2.7155 1.00000
214 -2.6752 1.00000
215 -2.6061 1.00000
216 -2.5591 1.00000
217 -2.5538 1.00000
218 -2.5455 1.00000
219 -2.5398 1.00000
220 -2.5095 1.00000
221 -2.4932 1.00000
222 -2.3894 1.00000
223 -2.3858 1.00000
224 -2.3832 1.00000
225 -2.3808 1.00000
226 -2.3756 1.00000
227 -2.3692 1.00000
228 -2.3625 1.00000
229 -2.3574 1.00000
230 -2.3515 1.00000
231 -2.3375 1.00000
232 -2.3199 1.00000
233 -2.3069 1.00000
234 -2.2746 1.00000
235 -2.2703 1.00000
236 -2.2637 1.00000
237 -2.2500 1.00000
238 -2.1823 1.00000
239 -2.1751 1.00000
240 -2.1596 1.00000
241 -2.1533 1.00000
242 -2.1186 1.00000
243 -2.1012 1.00000
244 -2.0879 1.00000
245 -2.0134 1.00000
246 -1.9975 1.00000
247 -1.9649 1.00000
248 -1.9594 1.00000
249 -1.9255 1.00000
250 -1.9156 1.00000
251 -1.9099 1.00000
252 -1.8962 1.00000
253 -1.8133 1.00000
254 -1.8070 1.00000
255 -1.7853 1.00000
256 -1.7776 1.00000
257 -1.7128 1.00000
258 -1.7113 1.00000
259 -1.6230 1.00000
260 -1.6140 1.00000
261 -1.6103 1.00000
262 -1.5812 1.00000
263 -1.5792 1.00000
264 -1.5640 1.00000
265 -1.5564 1.00000
266 -1.5194 1.00000
267 -1.5021 1.00000
268 -1.4326 1.00000
269 -1.4147 1.00000
270 -1.4044 1.00000
271 -1.3981 1.00000
272 -1.3918 1.00000
273 -1.3852 1.00000
274 -1.3426 1.00000
275 -1.3401 1.00000
276 -1.3241 1.00000
277 -1.3151 1.00000
278 -1.3119 1.00000
279 -1.3014 1.00000
280 -1.2989 1.00000
281 -1.2716 1.00000
282 -1.2685 1.00000
283 -1.2579 1.00000
284 -1.2369 1.00000
285 -1.2129 1.00000
286 -1.1972 1.00000
287 -1.1809 1.00000
288 -1.1621 1.00000
289 -1.1435 1.00000
290 -1.1085 1.00000
291 -1.1055 1.00000
292 -1.0590 1.00000
293 -1.0477 1.00000
294 -1.0443 1.00000
295 -1.0379 1.00000
296 -1.0303 1.00000
297 -1.0146 1.00000
298 -0.8834 1.00000
299 -0.8764 1.00000
300 -0.8571 1.00000
301 -0.8331 1.00000
302 -0.8235 1.00000
303 -0.8172 1.00000
304 -0.7764 1.00000
305 -0.7713 1.00000
306 -0.7581 1.00000
307 -0.7156 1.00000
308 -0.7050 1.00000
309 -0.6841 1.00000
310 -0.6549 1.00000
311 -0.6417 1.00000
312 -0.6399 1.00000
313 -0.6218 1.00000
314 -0.5893 1.00000
315 -0.5770 1.00000
316 -0.5745 1.00000
317 -0.5322 1.00000
318 -0.5235 1.00000
319 -0.5181 1.00000
320 -0.5111 1.00000
321 -0.4653 1.00000
322 -0.4546 1.00000
323 -0.4235 1.00000
324 -0.4216 1.00000
325 -0.4032 1.00000
326 -0.3978 1.00000
327 -0.3927 1.00000
328 -0.3850 1.00001
329 -0.3771 1.00002
330 -0.3456 1.00059
331 -0.3403 1.00096
332 -0.3319 1.00200
333 -0.3293 1.00248
334 -0.3194 1.00524
335 -0.3093 1.01019
336 -0.3014 1.01584
337 -0.2172 0.56711
338 -0.2019 0.31365
339 -0.1994 0.27585
340 -0.1919 0.17328
341 -0.1430 -0.03160
342 -0.1397 -0.02893
343 -0.1311 -0.02112
344 -0.1286 -0.01888
345 -0.1266 -0.01717
346 -0.1257 -0.01639
347 -0.0969 -0.00242
348 -0.0956 -0.00219
349 0.0380 -0.00000
350 0.0545 -0.00000
351 0.0656 -0.00000
352 0.0856 -0.00000
353 0.0864 -0.00000
354 0.1185 -0.00000
355 0.1206 -0.00000
356 0.1369 -0.00000
357 0.3270 -0.00000
358 0.4482 -0.00000
359 0.4645 -0.00000
360 0.4651 -0.00000
361 0.5648 -0.00000
362 0.5894 -0.00000
363 0.6479 -0.00000
364 0.6537 -0.00000
365 0.7094 -0.00000
366 1.2736 0.00000
367 1.4036 0.00000
368 1.4046 0.00000
369 1.4835 0.00000
370 1.5472 0.00000
371 1.6535 0.00000
372 1.7043 0.00000
373 1.7694 0.00000
374 1.7726 0.00000
375 1.8111 0.00000
376 1.9162 0.00000
377 2.0206 0.00000
378 2.0972 0.00000
379 2.1047 0.00000
380 2.2800 0.00000
381 2.2919 0.00000
382 2.7441 0.00000
383 2.7748 0.00000
384 2.7987 0.00000
385 2.8126 0.00000
386 2.9856 0.00000
387 3.0655 0.00000
388 3.3179 0.00000
389 3.3238 0.00000
390 3.3425 0.00000
391 3.3777 0.00000
392 3.7673 0.00000
393 3.8056 0.00000
394 3.9327 0.00000
395 3.9999 0.00000
396 4.0326 0.00000
397 4.0940 0.00000
398 4.1050 0.00000
399 4.2454 0.00000
400 4.2682 0.00000
401 4.4174 0.00000
402 4.8760 0.00000
403 5.0190 0.00000
404 5.0552 0.00000
405 5.1165 0.00000
406 5.2304 0.00000
407 5.2629 0.00000
408 5.3478 0.00000
409 5.4253 0.00000
410 5.4466 0.00000
411 5.4592 0.00000
412 5.5077 0.00000
413 5.6091 0.00000
414 5.7120 0.00000
415 5.7548 0.00000
416 5.8257 0.00000
417 5.8723 0.00000
418 5.9287 0.00000
419 5.9490 0.00000
420 5.9648 0.00000
421 5.9837 0.00000
422 5.9895 0.00000
423 5.9981 0.00000
424 6.0223 0.00000
425 6.0584 0.00000
426 6.1217 0.00000
427 6.1394 0.00000
428 6.2413 0.00000
429 6.4465 0.00000
430 6.4926 0.00000
431 6.5252 0.00000
432 6.5761 0.00000
433 6.6725 0.00000
434 6.6923 0.00000
435 6.7306 0.00000
436 6.7736 0.00000
437 6.7866 0.00000
438 6.8007 0.00000
439 6.8463 0.00000
440 6.8921 0.00000
441 6.9288 0.00000
442 6.9548 0.00000
443 7.0121 0.00000
444 7.1037 0.00000
445 7.1261 0.00000
446 7.2088 0.00000
447 7.2741 0.00000
448 7.7700 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4607 1.00000
2 -21.0138 1.00000
3 -20.6632 1.00000
4 -19.8608 1.00000
5 -11.7606 1.00000
6 -9.3988 1.00000
7 -9.1070 1.00000
8 -9.0996 1.00000
9 -9.0953 1.00000
10 -8.3801 1.00000
11 -7.7725 1.00000
12 -7.7647 1.00000
13 -7.7574 1.00000
14 -7.4062 1.00000
15 -7.4045 1.00000
16 -7.4022 1.00000
17 -7.1307 1.00000
18 -6.9441 1.00000
19 -6.9362 1.00000
20 -6.9317 1.00000
21 -6.9267 1.00000
22 -6.9243 1.00000
23 -6.9225 1.00000
24 -6.8619 1.00000
25 -6.6711 1.00000
26 -6.6488 1.00000
27 -6.6423 1.00000
28 -6.6330 1.00000
29 -6.6303 1.00000
30 -6.6275 1.00000
31 -6.5717 1.00000
32 -6.5697 1.00000
33 -6.5676 1.00000
34 -6.5649 1.00000
35 -6.5633 1.00000
36 -6.5614 1.00000
37 -6.4643 1.00000
38 -6.4286 1.00000
39 -6.4261 1.00000
40 -6.4194 1.00000
41 -6.4160 1.00000
42 -6.4126 1.00000
43 -6.3937 1.00000
44 -6.3697 1.00000
45 -6.3660 1.00000
46 -6.3613 1.00000
47 -6.1253 1.00000
48 -6.1239 1.00000
49 -6.1208 1.00000
50 -6.1200 1.00000
51 -6.1182 1.00000
52 -6.1172 1.00000
53 -6.0018 1.00000
54 -5.9959 1.00000
55 -5.9920 1.00000
56 -5.9435 1.00000
57 -5.9328 1.00000
58 -5.9259 1.00000
59 -5.9242 1.00000
60 -5.9199 1.00000
61 -5.9166 1.00000
62 -5.6554 1.00000
63 -5.6434 1.00000
64 -5.6392 1.00000
65 -5.6268 1.00000
66 -5.6236 1.00000
67 -5.6201 1.00000
68 -5.6171 1.00000
69 -5.6169 1.00000
70 -5.6072 1.00000
71 -5.5879 1.00000
72 -5.5816 1.00000
73 -5.5775 1.00000
74 -5.5028 1.00000
75 -5.4889 1.00000
76 -5.4830 1.00000
77 -5.4750 1.00000
78 -5.4740 1.00000
79 -5.4710 1.00000
80 -5.3779 1.00000
81 -5.3581 1.00000
82 -5.3538 1.00000
83 -5.2707 1.00000
84 -5.1487 1.00000
85 -5.1383 1.00000
86 -5.1270 1.00000
87 -5.0474 1.00000
88 -5.0111 1.00000
89 -5.0075 1.00000
90 -5.0011 1.00000
91 -5.0000 1.00000
92 -4.9919 1.00000
93 -4.9862 1.00000
94 -4.9789 1.00000
95 -4.9741 1.00000
96 -4.9656 1.00000
97 -4.9516 1.00000
98 -4.9441 1.00000
99 -4.8576 1.00000
100 -4.8567 1.00000
101 -4.8542 1.00000
102 -4.7451 1.00000
103 -4.6703 1.00000
104 -4.6671 1.00000
105 -4.6555 1.00000
106 -4.6516 1.00000
107 -4.6481 1.00000
108 -4.6372 1.00000
109 -4.6348 1.00000
110 -4.5128 1.00000
111 -4.5083 1.00000
112 -4.5057 1.00000
113 -4.3957 1.00000
114 -4.3926 1.00000
115 -4.3864 1.00000
116 -4.2940 1.00000
117 -4.2908 1.00000
118 -4.2850 1.00000
119 -4.2815 1.00000
120 -4.2753 1.00000
121 -4.2718 1.00000
122 -4.2688 1.00000
123 -4.2649 1.00000
124 -4.2619 1.00000
125 -4.2579 1.00000
126 -4.2566 1.00000
127 -4.2477 1.00000
128 -4.0475 1.00000
129 -3.9896 1.00000
130 -3.9850 1.00000
131 -3.9759 1.00000
132 -3.9641 1.00000
133 -3.9515 1.00000
134 -3.9477 1.00000
135 -3.9444 1.00000
136 -3.9395 1.00000
137 -3.8949 1.00000
138 -3.8888 1.00000
139 -3.8550 1.00000
140 -3.8205 1.00000
141 -3.8168 1.00000
142 -3.8129 1.00000
143 -3.8009 1.00000
144 -3.7989 1.00000
145 -3.7893 1.00000
146 -3.7353 1.00000
147 -3.7131 1.00000
148 -3.7049 1.00000
149 -3.7031 1.00000
150 -3.6972 1.00000
151 -3.6949 1.00000
152 -3.6904 1.00000
153 -3.6808 1.00000
154 -3.6704 1.00000
155 -3.6447 1.00000
156 -3.6342 1.00000
157 -3.6292 1.00000
158 -3.6231 1.00000
159 -3.6133 1.00000
160 -3.5975 1.00000
161 -3.5758 1.00000
162 -3.5587 1.00000
163 -3.5528 1.00000
164 -3.5055 1.00000
165 -3.4964 1.00000
166 -3.4895 1.00000
167 -3.4427 1.00000
168 -3.4205 1.00000
169 -3.4179 1.00000
170 -3.4149 1.00000
171 -3.4107 1.00000
172 -3.4057 1.00000
173 -3.3988 1.00000
174 -3.3967 1.00000
175 -3.3951 1.00000
176 -3.3754 1.00000
177 -3.3644 1.00000
178 -3.3585 1.00000
179 -3.3335 1.00000
180 -3.3247 1.00000
181 -3.3205 1.00000
182 -3.3135 1.00000
183 -3.2732 1.00000
184 -3.2667 1.00000
185 -3.2634 1.00000
186 -3.2515 1.00000
187 -3.2352 1.00000
188 -3.2238 1.00000
189 -3.2015 1.00000
190 -3.1680 1.00000
191 -3.1481 1.00000
192 -3.1077 1.00000
193 -3.0932 1.00000
194 -3.0892 1.00000
195 -3.0835 1.00000
196 -3.0725 1.00000
197 -3.0073 1.00000
198 -2.9771 1.00000
199 -2.9749 1.00000
200 -2.9633 1.00000
201 -2.9548 1.00000
202 -2.9402 1.00000
203 -2.9066 1.00000
204 -2.9025 1.00000
205 -2.8685 1.00000
206 -2.8124 1.00000
207 -2.8004 1.00000
208 -2.7933 1.00000
209 -2.7873 1.00000
210 -2.6933 1.00000
211 -2.6815 1.00000
212 -2.6697 1.00000
213 -2.5927 1.00000
214 -2.4237 1.00000
215 -2.4184 1.00000
216 -2.4053 1.00000
217 -2.3413 1.00000
218 -2.3336 1.00000
219 -2.3297 1.00000
220 -2.3278 1.00000
221 -2.3251 1.00000
222 -2.3216 1.00000
223 -2.2985 1.00000
224 -2.2917 1.00000
225 -2.2866 1.00000
226 -2.2425 1.00000
227 -2.2400 1.00000
228 -2.2287 1.00000
229 -2.2215 1.00000
230 -2.1894 1.00000
231 -2.1827 1.00000
232 -2.1772 1.00000
233 -2.1719 1.00000
234 -2.1704 1.00000
235 -2.1658 1.00000
236 -2.1507 1.00000
237 -2.1405 1.00000
238 -2.1321 1.00000
239 -2.0620 1.00000
240 -2.0572 1.00000
241 -2.0506 1.00000
242 -2.0472 1.00000
243 -2.0379 1.00000
244 -2.0354 1.00000
245 -2.0213 1.00000
246 -2.0010 1.00000
247 -1.9397 1.00000
248 -1.9154 1.00000
249 -1.9113 1.00000
250 -1.9054 1.00000
251 -1.8996 1.00000
252 -1.8895 1.00000
253 -1.8819 1.00000
254 -1.8782 1.00000
255 -1.8664 1.00000
256 -1.8526 1.00000
257 -1.8492 1.00000
258 -1.8151 1.00000
259 -1.8112 1.00000
260 -1.8086 1.00000
261 -1.7700 1.00000
262 -1.5869 1.00000
263 -1.5690 1.00000
264 -1.5076 1.00000
265 -1.4706 1.00000
266 -1.4597 1.00000
267 -1.4507 1.00000
268 -1.4094 1.00000
269 -1.4083 1.00000
270 -1.4029 1.00000
271 -1.3988 1.00000
272 -1.3942 1.00000
273 -1.3798 1.00000
274 -1.3011 1.00000
275 -1.2940 1.00000
276 -1.2823 1.00000
277 -1.2013 1.00000
278 -1.1941 1.00000
279 -1.1923 1.00000
280 -1.1892 1.00000
281 -1.1868 1.00000
282 -1.1846 1.00000
283 -1.1735 1.00000
284 -1.1575 1.00000
285 -1.1316 1.00000
286 -1.0659 1.00000
287 -1.0586 1.00000
288 -1.0424 1.00000
289 -1.0352 1.00000
290 -1.0334 1.00000
291 -1.0284 1.00000
292 -1.0249 1.00000
293 -1.0177 1.00000
294 -1.0163 1.00000
295 -1.0124 1.00000
296 -1.0046 1.00000
297 -0.9939 1.00000
298 -0.9892 1.00000
299 -0.9851 1.00000
300 -0.9793 1.00000
301 -0.9245 1.00000
302 -0.9108 1.00000
303 -0.8752 1.00000
304 -0.8204 1.00000
305 -0.7391 1.00000
306 -0.7335 1.00000
307 -0.7308 1.00000
308 -0.7247 1.00000
309 -0.7177 1.00000
310 -0.7124 1.00000
311 -0.6232 1.00000
312 -0.6188 1.00000
313 -0.6159 1.00000
314 -0.5467 1.00000
315 -0.5433 1.00000
316 -0.5407 1.00000
317 -0.5399 1.00000
318 -0.5335 1.00000
319 -0.5229 1.00000
320 -0.5109 1.00000
321 -0.5059 1.00000
322 -0.4986 1.00000
323 -0.4530 1.00000
324 -0.4421 1.00000
325 -0.4408 1.00000
326 -0.4369 1.00000
327 -0.4360 1.00000
328 -0.4345 1.00000
329 -0.3970 1.00000
330 -0.3918 1.00000
331 -0.3896 1.00000
332 -0.3856 1.00001
333 -0.3818 1.00001
334 -0.3807 1.00001
335 -0.3740 1.00003
336 -0.3713 1.00004
337 -0.3672 1.00006
338 -0.3646 1.00008
339 -0.3592 1.00015
340 -0.3446 1.00064
341 -0.3395 1.00103
342 -0.3214 1.00454
343 -0.2818 1.03277
344 -0.1020 -0.00363
345 -0.0986 -0.00279
346 -0.0934 -0.00182
347 -0.0908 -0.00145
348 -0.0853 -0.00089
349 -0.0806 -0.00057
350 -0.0494 -0.00002
351 -0.0442 -0.00001
352 -0.0412 -0.00001
353 0.2410 -0.00000
354 0.2424 -0.00000
355 0.2485 -0.00000
356 0.2521 -0.00000
357 0.2544 -0.00000
358 0.2577 -0.00000
359 0.4704 -0.00000
360 0.4734 -0.00000
361 0.4791 -0.00000
362 0.4821 -0.00000
363 0.4844 -0.00000
364 0.4867 -0.00000
365 0.5865 -0.00000
366 0.6124 -0.00000
367 0.6295 -0.00000
368 1.0019 -0.00000
369 1.0316 -0.00000
370 1.1025 -0.00000
371 1.4593 0.00000
372 1.5121 0.00000
373 1.5211 0.00000
374 1.5272 0.00000
375 1.5441 0.00000
376 1.5982 0.00000
377 1.9204 0.00000
378 2.5454 0.00000
379 2.5803 0.00000
380 2.6227 0.00000
381 2.6896 0.00000
382 2.7266 0.00000
383 2.7883 0.00000
384 3.0905 0.00000
385 3.0937 0.00000
386 3.0999 0.00000
387 3.5597 0.00000
388 3.5697 0.00000
389 3.5754 0.00000
390 3.7227 0.00000
391 3.7937 0.00000
392 3.8075 0.00000
393 3.8200 0.00000
394 3.8474 0.00000
395 3.8748 0.00000
396 4.0283 0.00000
397 4.0385 0.00000
398 4.0637 0.00000
399 4.3711 0.00000
400 4.4369 0.00000
401 4.4432 0.00000
402 4.4649 0.00000
403 4.6908 0.00000
404 4.7363 0.00000
405 4.7448 0.00000
406 4.9964 0.00000
407 5.0579 0.00000
408 5.2045 0.00000
409 5.3526 0.00000
410 5.4090 0.00000
411 5.4765 0.00000
412 5.5068 0.00000
413 5.6779 0.00000
414 5.7466 0.00000
415 5.7797 0.00000
416 5.7970 0.00000
417 5.8650 0.00000
418 5.8894 0.00000
419 5.9264 0.00000
420 5.9995 0.00000
421 6.0350 0.00000
422 6.0575 0.00000
423 6.1291 0.00000
424 6.2386 0.00000
425 6.3320 0.00000
426 6.3559 0.00000
427 6.4025 0.00000
428 6.4444 0.00000
429 6.4588 0.00000
430 6.4711 0.00000
431 6.4973 0.00000
432 6.5285 0.00000
433 6.5612 0.00000
434 6.6195 0.00000
435 6.6448 0.00000
436 6.6578 0.00000
437 6.7438 0.00000
438 6.8175 0.00000
439 6.8731 0.00000
440 6.9371 0.00000
441 7.0013 0.00000
442 7.0468 0.00000
443 7.3515 0.00000
444 7.4534 0.00000
445 7.5043 0.00000
446 7.5997 0.00000
447 7.8269 0.00000
448 7.8299 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
-6.690 0.000 0.000 -0.012 -0.000 -6.787 0.000 0.000
0.000 -6.572 -0.001 0.000 -0.011 0.000 -6.672 -0.001
0.000 -0.001 -6.565 0.000 0.000 0.000 -0.001 -6.665
-0.012 0.000 0.000 -6.574 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.690 -0.000 -0.011 0.000
-6.787 0.000 0.000 -0.012 -0.000 -6.868 0.000 0.000
0.000 -6.672 -0.001 0.000 -0.011 0.000 -6.756 -0.001
0.000 -0.001 -6.665 0.000 0.000 0.000 -0.001 -6.750
-0.012 0.000 0.000 -6.674 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.787 -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
-6.690 0.000 0.000 -0.012 -0.000 -6.787 0.000 0.000
0.000 -6.572 -0.001 0.000 -0.011 0.000 -6.672 -0.001
0.000 -0.001 -6.565 0.000 0.000 0.000 -0.001 -6.665
-0.012 0.000 0.000 -6.574 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.690 -0.000 -0.011 0.000
-6.787 0.000 0.000 -0.012 -0.000 -6.868 0.000 0.000
0.000 -6.672 -0.001 0.000 -0.011 0.000 -6.756 -0.001
0.000 -0.001 -6.665 0.000 0.000 0.000 -0.001 -6.750
-0.012 0.000 0.000 -6.674 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.787 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.146 -0.002 0.004 -0.230 -0.001 -2.112 0.001 -0.003 0.050 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000
-0.002 4.045 -0.011 0.002 -0.222 0.001 -2.229 0.005 -0.000 0.054 -0.007 0.002 -0.264 -0.001 -0.001 0.015
0.004 -0.011 4.328 0.009 -0.010 -0.003 0.005 -2.750 -0.005 0.007 0.859 -0.142 0.000 -0.325 -0.000 0.000
-0.230 0.002 0.009 4.014 0.001 0.058 -0.000 -0.005 -2.213 -0.000 0.003 -0.001 0.000 -0.000 -0.264 -0.000
-0.001 -0.222 -0.010 0.001 3.147 0.001 0.045 0.007 -0.000 -2.116 -0.004 0.000 -0.050 0.001 0.000 0.003
-2.112 0.001 -0.003 0.058 0.001 2.711 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.229 0.005 -0.000 0.045 -0.001 2.246 -0.001 -0.001 0.074 0.005 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.005 -2.750 -0.005 0.007 0.002 -0.001 2.946 0.003 -0.005 -0.747 0.099 -0.000 0.379 -0.000 0.000
0.050 -0.000 -0.005 -2.213 -0.000 0.072 -0.001 0.003 2.240 -0.000 -0.002 0.000 -0.000 -0.000 0.250 0.000
0.001 0.054 0.007 -0.000 -2.116 -0.000 0.074 -0.005 -0.000 2.715 0.003 0.000 0.049 -0.000 -0.000 -0.003
0.001 -0.007 0.859 0.003 -0.004 -0.001 0.005 -0.747 -0.002 0.003 2.316 -0.469 0.001 0.188 -0.001 -0.000
-0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 0.000 0.000 -0.050 -0.000 0.250 -0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.325 -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 0.050 0.000 -0.000 0.250 -0.000 -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) -37.72219
E6 (eV) : -19.9454
E8 (eV) : -17.7768
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389360.76040388762.35425************ -355.17531 -182.49048 -7.45479
Hartree399617.94469399150.47748************ -265.78202 -157.76415 31.64823
E(xc) -2990.28842 -2990.64847 -3009.01798 -0.35641 -0.25496 -0.17667
Local ************************807103.21946 608.62810 336.84966 -29.72607
n-local 309.67088 304.98468 241.93427 2.01925 2.11533 -0.05414
augment 3335.64917 3337.27500 3450.07466 -0.05765 -0.73433 -0.42456
Kinetic 9857.21483 9867.59865 10151.07695 9.53652 3.83180 5.90932
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69126 -39.62655 -26.75287 0.02458 0.01458 -0.02038
-------------------------------------------------------------------------------------
Total -69.27540 -67.31621 -2.77998 -1.16294 1.56746 -0.29906
in kB -35.88861 -34.87364 -1.44019 -0.60247 0.81203 -0.15493
external pressure = -24.07 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.695E+00 0.371E-01 0.287E+04 0.681E+00 -.103E-01 -.287E+04 0.148E-01 -.285E-01 -.102E+01 -.515E-03 0.489E-04 -.215E-02
0.355E+00 -.101E+01 0.287E+04 -.344E+00 0.100E+01 -.287E+04 -.122E-01 0.944E-02 -.100E+01 -.219E-03 -.553E-03 -.208E-02
-.260E+00 -.814E+00 0.288E+04 0.278E+00 0.830E+00 -.287E+04 -.176E-01 -.171E-01 -.103E+01 0.486E-03 0.219E-03 -.201E-02
0.864E+00 -.217E+01 0.287E+04 -.859E+00 0.217E+01 -.287E+04 -.288E-02 0.807E-03 -.103E+01 0.695E-03 -.213E-03 -.212E-02
0.949E+00 0.169E+01 0.287E+04 -.956E+00 -.167E+01 -.287E+04 0.991E-02 -.228E-01 -.104E+01 -.379E-03 0.243E-03 -.227E-02
0.407E+00 0.104E+01 0.287E+04 -.397E+00 -.103E+01 -.287E+04 -.895E-02 -.949E-02 -.108E+01 0.360E-03 0.186E-03 -.218E-02
-.101E+01 0.235E+01 0.287E+04 0.101E+01 -.232E+01 -.287E+04 -.115E-02 -.315E-01 -.106E+01 0.109E-03 0.760E-03 -.206E-02
0.152E+01 0.900E+00 0.287E+04 -.151E+01 -.889E+00 -.287E+04 -.741E-02 -.114E-01 -.105E+01 -.728E-04 -.424E-03 -.223E-02
-.677E-01 -.224E+01 0.287E+04 0.690E-01 0.224E+01 -.287E+04 0.224E-02 -.943E-04 -.103E+01 0.188E-03 -.929E-04 -.231E-02
0.292E+00 -.119E+01 0.288E+04 -.314E+00 0.121E+01 -.287E+04 0.248E-01 -.221E-01 -.102E+01 -.571E-03 -.105E-03 -.240E-02
-.127E+01 -.923E+00 0.287E+04 0.125E+01 0.917E+00 -.287E+04 0.202E-01 0.511E-02 -.100E+01 -.663E-03 -.440E-03 -.231E-02
0.515E+00 -.191E+01 0.288E+04 -.514E+00 0.193E+01 -.288E+04 0.151E-02 -.121E-01 -.102E+01 0.599E-03 0.744E-04 -.228E-02
-.151E+01 0.136E+01 0.287E+04 0.151E+01 -.137E+01 -.287E+04 0.286E-02 0.434E-02 -.106E+01 0.101E-04 0.242E-03 -.229E-02
-.920E+00 0.175E+01 0.288E+04 0.929E+00 -.173E+01 -.288E+04 -.474E-02 -.248E-01 -.104E+01 0.420E-03 0.479E-03 -.225E-02
-.454E+00 0.122E+01 0.287E+04 0.456E+00 -.123E+01 -.287E+04 -.149E-02 0.113E-01 -.989E+00 -.297E-03 -.371E-03 -.237E-02
0.108E+01 0.105E+01 0.288E+04 -.109E+01 -.103E+01 -.288E+04 0.593E-02 -.187E-01 -.102E+01 -.150E-03 -.556E-04 -.242E-02
0.540E+00 -.203E+01 0.106E+04 -.546E+00 0.204E+01 -.106E+04 0.722E-02 -.117E-01 -.373E+00 -.635E-03 -.110E-03 -.825E-02
-.198E+01 0.376E+00 0.107E+04 0.199E+01 -.355E+00 -.107E+04 -.916E-02 -.203E-01 -.409E+00 -.486E-03 0.190E-03 -.820E-02
-.278E+01 -.279E+01 0.107E+04 0.278E+01 0.282E+01 -.107E+04 0.335E-02 -.319E-01 -.372E+00 -.262E-03 -.171E-03 -.845E-02
0.418E+01 0.911E+00 0.107E+04 -.417E+01 -.879E+00 -.107E+04 -.876E-02 -.348E-01 -.339E+00 -.422E-03 -.447E-04 -.805E-02
-.135E+00 0.148E+01 0.106E+04 0.133E+00 -.149E+01 -.106E+04 0.464E-02 0.967E-02 -.393E+00 -.447E-03 -.469E-03 -.819E-02
0.334E+01 0.430E+01 0.106E+04 -.329E+01 -.430E+01 -.106E+04 -.490E-01 0.255E-02 -.401E+00 -.245E-03 -.385E-03 -.800E-02
0.534E+00 -.153E+01 0.107E+04 -.512E+00 0.155E+01 -.107E+04 -.252E-01 -.290E-01 -.342E+00 -.304E-04 -.442E-03 -.814E-02
0.139E+01 0.250E+01 0.106E+04 -.132E+01 -.249E+01 -.106E+04 -.750E-01 -.127E-01 -.453E+00 -.213E-03 -.155E-03 -.789E-02
-.396E+01 0.353E+00 0.108E+04 0.394E+01 -.312E+00 -.108E+04 0.220E-01 -.429E-01 -.387E+00 0.389E-03 0.471E-03 -.798E-02
-.616E+00 -.601E+01 0.107E+04 0.623E+00 0.601E+01 -.107E+04 -.716E-02 -.891E-03 -.347E+00 0.683E-03 0.674E-04 -.799E-02
0.171E+01 0.717E+00 0.108E+04 -.171E+01 -.722E+00 -.108E+04 0.326E-02 0.253E-02 -.318E+00 0.519E-03 0.224E-03 -.783E-02
0.271E+01 -.533E+01 0.107E+04 -.272E+01 0.532E+01 -.107E+04 0.941E-02 0.109E-01 -.354E+00 0.216E-03 0.119E-03 -.775E-02
-.329E+01 0.386E+01 0.106E+04 0.327E+01 -.386E+01 -.106E+04 0.136E-01 0.374E-02 -.399E+00 0.206E-03 0.401E-03 -.756E-02
-.271E+00 0.620E+00 0.106E+04 0.252E+00 -.639E+00 -.106E+04 0.212E-01 0.198E-01 -.421E+00 0.262E-04 0.296E-04 -.763E-02
-.952E+00 0.572E+01 0.107E+04 0.908E+00 -.573E+01 -.107E+04 0.443E-01 0.629E-02 -.415E+00 0.252E-03 0.210E-03 -.775E-02
-.334E-01 -.303E+01 0.105E+04 0.364E-01 0.294E+01 -.105E+04 -.269E-02 0.917E-01 -.504E+00 0.449E-03 0.583E-04 -.761E-02
0.102E+02 0.182E+02 -.743E+03 -.101E+02 -.182E+02 0.743E+03 -.313E-01 -.296E-02 0.294E+00 0.311E-03 0.171E-03 -.752E-02
0.162E+02 -.551E+01 -.733E+03 -.162E+02 0.551E+01 0.733E+03 0.349E-02 -.639E-03 0.363E+00 0.258E-03 0.140E-03 -.756E-02
0.108E+02 0.996E+01 -.769E+03 -.108E+02 -.995E+01 0.769E+03 0.161E-01 -.103E-01 0.349E+00 -.265E-03 -.195E-03 -.772E-02
0.261E+01 -.364E+01 -.765E+03 -.264E+01 0.361E+01 0.764E+03 0.261E-01 0.321E-01 0.411E+00 -.301E-03 -.107E-03 -.788E-02
0.252E+01 0.149E+02 -.778E+03 -.250E+01 -.149E+02 0.778E+03 -.185E-01 0.103E-01 0.367E+00 0.280E-03 0.108E-03 -.772E-02
-.427E+01 -.550E+01 -.780E+03 0.427E+01 0.550E+01 0.780E+03 0.640E-02 0.298E-02 0.399E+00 -.268E-03 -.141E-03 -.812E-02
0.336E+01 0.639E+01 -.781E+03 -.337E+01 -.642E+01 0.781E+03 0.549E-02 0.306E-01 0.385E+00 -.277E-03 -.199E-03 -.797E-02
0.707E+01 -.635E+01 -.773E+03 -.706E+01 0.641E+01 0.773E+03 -.138E-01 -.546E-01 0.397E+00 0.209E-03 0.190E-03 -.769E-02
-.173E+02 -.767E+01 -.746E+03 0.173E+02 0.766E+01 0.745E+03 0.142E-01 0.977E-02 0.379E+00 -.335E-03 -.144E-03 -.812E-02
-.955E+01 0.151E+02 -.741E+03 0.963E+01 -.152E+02 0.740E+03 -.829E-01 0.444E-02 0.404E+00 0.259E-03 0.214E-03 -.772E-02
-.202E+01 -.918E+01 -.718E+03 0.203E+01 0.920E+01 0.718E+03 -.173E-01 -.254E-01 0.272E+00 0.377E-03 0.953E-04 -.776E-02
-.106E+02 0.622E+01 -.770E+03 0.106E+02 -.629E+01 0.770E+03 0.525E-02 0.693E-01 0.407E+00 -.306E-03 -.148E-03 -.792E-02
-.665E+01 -.173E+02 -.756E+03 0.665E+01 0.173E+02 0.755E+03 0.295E-02 -.339E-01 0.415E+00 -.234E-03 -.165E-03 -.811E-02
-.164E+01 -.182E+01 -.786E+03 0.162E+01 0.182E+01 0.786E+03 0.135E-01 0.355E-03 0.382E+00 -.227E-03 -.178E-03 -.791E-02
0.409E+01 -.203E+02 -.770E+03 -.409E+01 0.202E+02 0.770E+03 0.318E-02 0.765E-01 0.241E+00 0.294E-03 0.195E-03 -.768E-02
-.415E+01 0.655E+01 -.782E+03 0.417E+01 -.654E+01 0.782E+03 -.130E-01 -.424E-02 0.373E+00 0.225E-03 0.162E-03 -.771E-02
0.110E+02 0.613E+02 -.242E+04 -.111E+02 -.619E+02 0.241E+04 0.336E-01 0.549E+00 0.173E+01 0.209E-03 0.210E-03 -.207E-02
0.283E+02 0.629E+02 -.260E+04 -.283E+02 -.631E+02 0.260E+04 -.291E-01 0.143E+00 0.994E+00 0.124E-03 0.287E-03 -.188E-02
0.730E+02 0.564E+02 -.250E+04 -.734E+02 -.573E+02 0.250E+04 0.442E+00 0.836E+00 0.226E+01 0.174E-03 0.964E-04 -.193E-02
-.135E+02 0.687E+02 -.258E+04 0.135E+02 -.688E+02 0.258E+04 -.259E-01 0.468E-01 0.906E+00 0.136E-03 0.278E-03 -.209E-02
0.255E+02 -.857E+02 -.246E+04 -.251E+02 0.865E+02 0.246E+04 -.330E+00 -.786E+00 0.218E+01 0.308E-03 -.786E-05 -.209E-02
0.110E+02 -.243E+02 -.262E+04 -.111E+02 0.244E+02 0.262E+04 0.563E-01 -.708E-01 0.883E+00 0.235E-03 0.350E-04 -.212E-02
0.531E+02 -.281E+02 -.257E+04 -.535E+02 0.284E+02 0.257E+04 0.373E+00 -.242E+00 0.120E+01 0.148E-03 -.457E-04 -.198E-02
0.889E+01 0.912E+01 -.264E+04 -.891E+01 -.908E+01 0.264E+04 0.137E-01 -.447E-01 0.973E+00 0.163E-03 0.160E-04 -.197E-02
0.134E+02 0.183E+02 -.264E+04 -.135E+02 -.184E+02 0.264E+04 0.393E-01 0.109E+00 0.983E+00 -.162E-03 -.359E-04 -.203E-02
-.756E+00 0.124E+02 -.262E+04 0.653E+00 -.124E+02 0.262E+04 0.113E+00 0.167E-01 0.992E+00 -.107E-03 -.351E-04 -.198E-02
-.287E+02 0.194E+02 -.263E+04 0.287E+02 -.194E+02 0.263E+04 0.352E-01 0.220E-01 0.944E+00 -.100E-03 -.565E-04 -.223E-02
-.815E+02 0.225E+02 -.252E+04 0.816E+02 -.226E+02 0.252E+04 -.155E+00 0.135E+00 0.691E+00 -.273E-03 0.313E-04 -.214E-02
-.134E+02 -.233E+02 -.263E+04 0.135E+02 0.233E+02 0.263E+04 -.197E-01 -.307E-01 0.950E+00 -.306E-03 -.171E-03 -.204E-02
-.480E+02 -.856E+02 -.247E+04 0.485E+02 0.857E+02 0.247E+04 -.394E+00 -.113E+00 0.145E+00 -.246E-03 -.196E-03 -.224E-02
-.610E+01 -.540E+02 -.262E+04 0.616E+01 0.541E+02 0.262E+04 -.649E-01 -.105E+00 0.935E+00 -.940E-04 -.185E-03 -.215E-02
-.366E+02 -.290E+02 -.261E+04 0.366E+02 0.290E+02 0.261E+04 -.363E-01 -.236E-01 0.913E+00 -.217E-03 -.215E-03 -.197E-02
-.254E+02 0.195E+02 -.224E+03 0.251E+02 -.194E+02 0.219E+03 0.654E+00 -.187E+01 0.514E+01 -.617E-05 -.413E-07 0.239E-03
-.607E+02 -.482E+02 -.272E+03 0.632E+02 0.501E+02 0.270E+03 -.369E+01 -.254E+01 0.293E+01 -.129E-04 -.160E-04 0.212E-03
-.307E+02 0.262E+02 -.316E+03 0.368E+02 -.289E+02 0.318E+03 -.669E+01 0.288E+01 -.246E+01 0.474E-04 -.153E-04 0.243E-03
0.197E+02 -.913E+02 -.331E+03 -.200E+02 0.985E+02 0.333E+03 0.880E-01 -.751E+01 -.252E+01 0.194E-04 0.194E-04 0.241E-03
-.185E+02 -.107E+03 -.167E+04 -.656E+01 0.101E+03 0.167E+04 0.266E+02 0.737E+01 0.264E+01 0.140E-04 -.356E-04 0.136E-02
0.175E+03 -.164E+01 -.182E+04 -.206E+03 -.215E+02 0.180E+04 0.323E+02 0.235E+02 0.201E+02 0.139E-03 -.508E-04 0.144E-02
-.191E+03 0.274E+03 -.167E+04 0.209E+03 -.314E+03 0.168E+04 -.181E+02 0.402E+02 -.129E+02 -.643E-04 0.264E-04 0.133E-02
0.251E+03 0.293E+02 -.167E+04 -.298E+03 -.357E+02 0.168E+04 0.481E+02 0.644E+01 -.121E+02 0.253E-04 -.545E-04 0.139E-02
-.192E+03 -.162E+03 -.172E+04 0.194E+03 0.173E+03 0.174E+04 -.368E+01 -.102E+02 -.120E+02 -.122E-04 -.577E-04 0.133E-02
-----------------------------------------------------------------------------------------------
-.756E+02 -.587E+02 0.107E+02 -.227E-12 -.284E-13 0.184E-10 0.756E+02 0.587E+02 -.104E+02 0.138E-03 -.192E-03 -.313E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00228 6.36576 0.01920 0.000394 -0.001698 -0.006828
9.61921 8.76639 0.01617 -0.001641 -0.001552 -0.001228
8.23252 6.36685 0.01685 0.001529 -0.000925 -0.004060
6.84468 8.76695 0.02470 0.002999 -0.001476 -0.003744
12.38786 3.96448 0.02061 0.002591 -0.001506 -0.004073
11.00433 1.56242 0.03032 0.001330 0.000141 0.000154
9.61802 3.96431 0.02062 0.000806 -0.000916 -0.007115
2.68903 1.56604 0.02090 0.001167 -0.000958 -0.005707
15.16054 8.76622 0.03021 0.003688 -0.000484 -0.002159
13.77255 6.36722 0.01590 0.002562 -0.001771 -0.001416
12.38779 8.76588 0.02315 0.002603 -0.001425 -0.000388
5.45932 6.36616 0.01458 0.003881 0.002108 -0.004646
8.23124 1.56259 0.02599 0.002415 0.000299 -0.002922
6.84664 3.96370 0.01909 0.004247 -0.000982 -0.010228
5.46025 1.56299 0.02492 0.000161 -0.001624 -0.007419
4.07377 3.96414 0.01515 -0.001235 -0.001324 -0.011445
12.38828 7.16113 2.31664 0.000721 -0.001269 -0.006105
11.00386 4.75790 2.31535 -0.000975 0.001643 -0.005856
9.61834 7.16436 2.31305 0.003318 -0.003604 -0.002604
13.77499 4.76056 2.30810 0.002937 -0.002636 -0.005940
11.00381 9.56118 2.32301 0.001888 0.003663 -0.007827
4.07745 2.36179 2.31809 0.000664 0.004364 -0.002056
8.23483 9.56632 2.31325 -0.003436 -0.004118 -0.002594
12.39393 2.35899 2.32270 -0.005582 0.001595 -0.002772
8.23220 4.76054 2.31027 -0.002645 -0.000753 -0.001921
6.84464 7.16157 2.31223 0.001050 -0.004576 0.001810
5.45918 4.75977 2.30547 -0.003257 -0.002441 -0.013503
15.16068 7.15938 2.31543 0.002620 0.000150 -0.004291
9.61925 2.35654 2.32070 -0.001197 0.005527 -0.000651
13.77398 9.56090 2.32562 0.002061 0.001071 -0.001746
6.84599 2.35941 2.32047 -0.000123 0.001958 -0.010195
16.54777 9.55579 2.33312 0.000763 0.004466 -0.006926
5.46154 3.15397 4.57135 0.001399 -0.001185 -0.015086
4.07024 5.55429 4.55379 -0.006496 -0.001634 -0.011882
2.68574 3.15373 4.57542 -0.005073 -0.001616 -0.013823
12.38465 5.55150 4.56729 -0.004391 0.004809 -0.008768
6.84670 0.75721 4.58552 -0.001520 -0.002531 -0.013610
11.00290 7.95768 4.57884 0.004055 -0.000998 -0.011306
4.07340 0.75841 4.58072 -0.001099 -0.001917 -0.010064
13.77415 7.96188 4.57582 0.001170 0.005188 -0.007323
9.62067 5.55449 4.56574 0.004289 -0.001328 -0.024905
8.23901 3.15272 4.56989 -0.007802 -0.003466 -0.022859
6.84659 5.55586 4.55629 -0.010433 -0.002640 -0.018972
11.00499 3.14852 4.57790 -0.000876 0.000798 -0.017265
8.23184 7.96843 4.56322 -0.002905 0.013786 -0.026032
1.30115 0.75558 4.58415 -0.002235 -0.001835 -0.006941
5.45978 7.95184 4.58751 -0.000030 0.006799 -0.017479
9.61856 0.75360 4.58894 0.002537 0.002419 -0.012647
6.84823 3.94011 6.84329 -0.009998 -0.016284 -0.064335
5.45758 1.54636 6.88294 -0.005144 -0.013487 -0.012541
4.05644 3.94175 6.84181 -0.011150 -0.000664 -0.007383
8.23143 1.54971 6.88615 0.002113 -0.005223 -0.018699
5.45483 6.34949 6.84485 -0.008971 0.015566 -0.009569
15.15465 8.75502 6.88959 -0.001300 0.001152 -0.012208
13.75436 6.36037 6.84131 -0.007685 -0.003143 -0.006929
12.38487 8.75697 6.88426 -0.005487 -0.001475 -0.013065
2.68101 1.54614 6.88306 -0.001041 -0.000637 -0.018032
12.37833 3.95087 6.87527 0.009338 0.002215 -0.009010
10.99851 1.55058 6.88885 0.006347 -0.003444 -0.016078
9.62206 3.94823 6.86853 0.007615 0.018656 -0.010727
9.61621 8.75679 6.87694 0.003288 0.006778 -0.006465
8.24318 6.36988 6.82843 0.044520 -0.017144 0.098686
6.84722 8.75627 6.88036 -0.006594 0.004097 -0.005214
11.00120 6.35423 6.87448 -0.005354 -0.000489 0.006826
8.33130 3.68263 9.76662 0.429424 -1.722477 0.083333
8.29346 5.50316 8.85061 -1.201583 -0.616509 1.011183
5.56505 4.89183 9.56537 -0.526284 0.179931 -0.253226
4.70088 6.17543 9.55922 -0.209761 -0.372814 -0.114933
7.55579 4.99096 9.43360 1.525172 0.930525 -0.082252
4.69010 5.24280 9.23863 0.608650 0.365618 0.540889
8.49680 3.24470 10.72616 -0.086252 0.819616 -0.776489
6.41245 4.41384 11.57417 1.002496 0.022916 0.313981
7.83192 4.61227 11.24893 -1.549254 0.401130 -0.232382
-----------------------------------------------------------------------------------
total drift: -0.000237 0.000011 -0.003787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0622252637 eV
energy without entropy= -454.0603111921 energy(sigma->0) = -454.06158724
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.791
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 0.273 7.196 7.836
19 0.365 0.273 7.198 7.835
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 7.196 7.835
25 0.365 0.273 7.197 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.835
30 0.365 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 7.195 7.835
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.198 7.836
41 0.366 0.273 7.198 7.838
42 0.366 0.274 7.198 7.838
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.198 7.838
45 0.366 0.273 7.202 7.840
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.370 0.214 7.216 7.800
50 0.374 0.213 7.205 7.793
51 0.366 0.213 7.210 7.789
52 0.375 0.215 7.203 7.793
53 0.364 0.216 7.209 7.789
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.209 7.802
61 0.376 0.216 7.202 7.793
62 0.383 0.227 7.214 7.824
63 0.375 0.214 7.204 7.793
64 0.375 0.216 7.203 7.794
65 1.066 0.736 0.359 2.161
66 1.058 0.563 0.276 1.896
67 1.139 0.629 0.337 2.105
68 1.165 0.612 0.342 2.120
69 0.154 0.621 0.000 0.775
70 0.148 0.636 0.000 0.784
71 0.153 0.627 0.000 0.779
72 0.154 0.622 0.000 0.777
73 0.529 0.672 0.087 1.288
--------------------------------------------------
tot 29.25 21.33 462.25 512.83
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): 5869.748
User time (sec): 4731.283
System time (sec): 1138.465
Elapsed time (sec): 5875.397
Maximum memory used (kb): 214428.
Average memory used (kb): N/A
Minor page faults: 382565
Major page faults: 6
Voluntary context switches: 3188