iterations/neb2_max2_image05_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 20:17:30
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 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 29 2.77 20 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 17 2.77 41 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.995 0.496 0.079- 34 2.75 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 38 2.77 19 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 23 2.77 31 2.77 24 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 46 2.78
26 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 18 2.77 29 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 31 2.77 42 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 12 2.80 3 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 25 2.77 31 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 31 2.77 32 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 17 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 23 2.77 30 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 39 2.77 37 2.77 43 2.77 27 2.77 34 2.78 49 2.78
35 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.75 27 2.76 47 2.77 36 2.77 35 2.77 43 2.77 33 2.78
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 46 2.77 39 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 40 2.77 45 2.77 41 2.77 37 2.77 36 2.77
39 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 22 2.77
37 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.76 42 2.77 19 2.77 62 2.77 38 2.77 44 2.77
43 2.78 45 2.79 64 2.81 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.76 33 2.77 34 2.77 41 2.78 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 35 2.77 24 2.77 48 2.77 36 2.77 41 2.77
18 2.78 58 2.79 60 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 26 2.76 19 2.76 39 2.76 38 2.77 47 2.77 62 2.78
43 2.78 41 2.79 61 2.81 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.80
47 0.078 0.828 0.158- 43 2.76 34 2.77 32 2.77 45 2.77 40 2.77 48 2.78 53 2.78 46 2.78
28 2.78 26 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.235- 52 2.76 50 2.77 60 2.77 42 2.78 33 2.78 53 2.78 51 2.80 43 2.80
62 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.76 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.79 55 2.79 49 2.80
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.78 54 2.78 49 2.78 63 2.79 51 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 36 2.77 40 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.662 0.411 0.237- 66 2.76 58 2.76 59 2.77 49 2.77 52 2.77 64 2.77 62 2.78 44 2.80
42 2.81 41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.26 61 2.76 64 2.76 63 2.77 41 2.77 45 2.78 60 2.78 43 2.79
53 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.81
36 2.81
65 0.573 0.367 0.333- 71 0.97 73 1.98 66 2.01
66 0.469 0.558 0.305- 69 1.06 65 2.01 62 2.26 60 2.76
67 0.245 0.510 0.331- 70 0.99 68 1.55
68 0.101 0.646 0.330- 70 0.98 67 1.55
69 0.411 0.548 0.332- 66 1.06
70 0.151 0.552 0.317- 68 0.98 67 0.99
71 0.596 0.342 0.365- 65 0.97
72 0.348 0.458 0.397-
73 0.463 0.483 0.386- 65 1.98
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660849450 0.662967100 0.000649830
0.411047070 0.913041340 0.000566890
0.410987930 0.663076350 0.000613950
0.160836150 0.913059810 0.000895410
0.910838710 0.412890990 0.000694640
0.911135240 0.162725420 0.001049190
0.661052510 0.412878930 0.000726550
0.160995560 0.163004650 0.000664570
0.910925800 0.913006610 0.001093010
0.910654120 0.663145190 0.000567370
0.660819800 0.912977860 0.000818320
0.160893910 0.663046910 0.000534610
0.661032840 0.162761430 0.000899730
0.411140790 0.412829070 0.000665400
0.411078230 0.162774920 0.000816130
0.160970560 0.412868350 0.000485820
0.744439170 0.745780140 0.079725180
0.744662560 0.495483990 0.079726740
0.494428730 0.746119870 0.079604340
0.994521000 0.495749420 0.079398050
0.494548090 0.995771090 0.079941480
0.244662840 0.245873590 0.079695570
0.244566680 0.996168680 0.079654350
0.994981280 0.245519910 0.079886210
0.494489140 0.495820700 0.079567690
0.244373550 0.745783420 0.079663860
0.244486530 0.495699220 0.079367470
0.994658260 0.745580290 0.079760490
0.744902400 0.245375070 0.079903930
0.744484540 0.995700490 0.080064340
0.494579160 0.245661470 0.079823720
0.994976990 0.995049010 0.080356860
0.328367080 0.328223050 0.157213050
0.077854830 0.578302140 0.156765390
0.077776290 0.328263800 0.157313200
0.827884980 0.578086430 0.157163190
0.578145630 0.078755620 0.157788480
0.578033180 0.828629930 0.157579360
0.327855230 0.078859160 0.157616890
0.827729090 0.829138290 0.157513860
0.578485110 0.578283790 0.157160430
0.579009430 0.328221250 0.157303180
0.328016890 0.578500190 0.156909150
0.828439330 0.327854740 0.157607970
0.327492380 0.829773260 0.157063890
0.077919110 0.078472100 0.157778430
0.078495600 0.827722110 0.158101600
0.828349030 0.078310350 0.157950030
0.412785330 0.409785200 0.235472790
0.411762860 0.160735930 0.236834140
0.160724650 0.409705930 0.235253930
0.661749760 0.161194240 0.237071380
0.161494080 0.660564820 0.236064460
0.910893730 0.911653860 0.237150870
0.909288160 0.662095700 0.235437340
0.660983740 0.911837270 0.236916090
0.161278640 0.160725800 0.236823700
0.910699390 0.411242530 0.236592440
0.911266070 0.161312760 0.237074870
0.661850260 0.411217160 0.236899170
0.411359410 0.911763130 0.236690650
0.412037570 0.662882550 0.235115770
0.161628940 0.911687060 0.236873280
0.661297000 0.661583460 0.236619650
0.573078750 0.366754190 0.333193570
0.469372380 0.557659860 0.304698660
0.244500030 0.509635080 0.330883850
0.100714940 0.645521790 0.330442390
0.410684810 0.548085180 0.331923200
0.150883230 0.552428860 0.317070120
0.595924120 0.342183220 0.365333890
0.348432020 0.457630640 0.396617020
0.462601470 0.482845740 0.386018350
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 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 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)
0.66084945 0.66296710 0.00064983
0.41104707 0.91304134 0.00056689
0.41098793 0.66307635 0.00061395
0.16083615 0.91305981 0.00089541
0.91083871 0.41289099 0.00069464
0.91113524 0.16272542 0.00104919
0.66105251 0.41287893 0.00072655
0.16099556 0.16300465 0.00066457
0.91092580 0.91300661 0.00109301
0.91065412 0.66314519 0.00056737
0.66081980 0.91297786 0.00081832
0.16089391 0.66304691 0.00053461
0.66103284 0.16276143 0.00089973
0.41114079 0.41282907 0.00066540
0.41107823 0.16277492 0.00081613
0.16097056 0.41286835 0.00048582
0.74443917 0.74578014 0.07972518
0.74466256 0.49548399 0.07972674
0.49442873 0.74611987 0.07960434
0.99452100 0.49574942 0.07939805
0.49454809 0.99577109 0.07994148
0.24466284 0.24587359 0.07969557
0.24456668 0.99616868 0.07965435
0.99498128 0.24551991 0.07988621
0.49448914 0.49582070 0.07956769
0.24437355 0.74578342 0.07966386
0.24448653 0.49569922 0.07936747
0.99465826 0.74558029 0.07976049
0.74490240 0.24537507 0.07990393
0.74448454 0.99570049 0.08006434
0.49457916 0.24566147 0.07982372
0.99497699 0.99504901 0.08035686
0.32836708 0.32822305 0.15721305
0.07785483 0.57830214 0.15676539
0.07777629 0.32826380 0.15731320
0.82788498 0.57808643 0.15716319
0.57814563 0.07875562 0.15778848
0.57803318 0.82862993 0.15757936
0.32785523 0.07885916 0.15761689
0.82772909 0.82913829 0.15751386
0.57848511 0.57828379 0.15716043
0.57900943 0.32822125 0.15730318
0.32801689 0.57850019 0.15690915
0.82843933 0.32785474 0.15760797
0.32749238 0.82977326 0.15706389
0.07791911 0.07847210 0.15777843
0.07849560 0.82772211 0.15810160
0.82834903 0.07831035 0.15795003
0.41278533 0.40978520 0.23547279
0.41176286 0.16073593 0.23683414
0.16072465 0.40970593 0.23525393
0.66174976 0.16119424 0.23707138
0.16149408 0.66056482 0.23606446
0.91089373 0.91165386 0.23715087
0.90928816 0.66209570 0.23543734
0.66098374 0.91183727 0.23691609
0.16127864 0.16072580 0.23682370
0.91069939 0.41124253 0.23659244
0.91126607 0.16131276 0.23707487
0.66185026 0.41121716 0.23689917
0.41135941 0.91176313 0.23669065
0.41203757 0.66288255 0.23511577
0.16162894 0.91168706 0.23687328
0.66129700 0.66158346 0.23661965
0.57307875 0.36675419 0.33319357
0.46937238 0.55765986 0.30469866
0.24450003 0.50963508 0.33088385
0.10071494 0.64552179 0.33044239
0.41068481 0.54808518 0.33192320
0.15088323 0.55242886 0.31707012
0.59592412 0.34218322 0.36533389
0.34843202 0.45763064 0.39661702
0.46260147 0.48284574 0.38601835
position of ions in cartesian coordinates (Angst):
11.00189534 6.36550266 0.01887913
9.61863543 8.76659954 0.01646952
8.23231156 6.36655162 0.01783673
6.84467465 8.76677688 0.02601382
12.38721681 3.96438782 0.02018097
11.00372432 1.56241402 0.03048150
9.61779562 3.96427202 0.02110803
2.68854946 1.56509506 0.01930736
15.16054782 8.76626608 0.03175458
13.77244168 6.36721259 0.01648347
12.38748852 8.76599004 0.02377417
5.45938126 6.36626896 0.01553171
8.23106393 1.56275977 0.02613933
6.84677326 3.96379329 0.01933148
5.45991723 1.56288930 0.02371055
4.07337898 3.96417044 0.01411424
12.38771598 7.16063506 2.31620880
11.00268873 4.75740750 2.31625412
9.61775880 7.16389699 2.31269811
13.77431538 4.75995604 2.30670488
11.00301094 9.56093224 2.32249284
4.07553988 2.36076419 2.31534856
8.23369636 9.56474971 2.31415102
12.39228392 2.35736832 2.32088711
8.23090786 4.76064043 2.31163334
6.84355721 7.16066656 2.31442731
5.45848079 4.75947404 2.30581646
15.16076186 7.15871620 2.31723464
9.61888176 2.35597763 2.32140192
13.77363972 9.56025437 2.32606222
6.84516096 2.35872751 2.31907162
16.54721273 9.55399916 2.33456063
5.46006035 3.15144552 4.56741835
4.06895707 5.55258897 4.55441274
2.68201151 3.15183678 4.57032795
12.38326970 5.55051782 4.56596979
6.84641989 0.75617494 4.58413598
11.00206319 7.95612033 4.57806054
4.07204951 0.75716908 4.57915087
13.77323455 7.96100136 4.57615760
9.61929262 5.55241278 4.56588961
8.23889676 3.15142824 4.57003684
6.84357640 5.55449056 4.55858932
11.00226910 3.14790918 4.57889173
8.23068067 7.96709805 4.56308489
1.29888738 0.75345271 4.58384400
5.45870811 7.94740386 4.59323287
9.61793134 0.75189967 4.58882939
6.84813257 3.93456746 6.84105258
5.45620462 1.54331186 6.88060308
4.05312188 3.93380635 6.83469417
8.23032471 1.54771234 6.88749548
5.45227595 6.34243708 6.85824202
15.15269336 8.75327760 6.88980485
13.75147963 6.35713588 6.84002267
12.38298331 8.75503862 6.88298393
2.67905525 1.54321460 6.88029977
12.37653403 3.94856007 6.87358111
10.99734381 1.54885032 6.88759687
9.61742826 3.94831648 6.88249236
9.61501262 8.75432676 6.87643435
8.24287450 6.36469085 6.83068029
6.84585447 8.75359637 6.88174019
10.99918715 6.35221759 6.87437163
8.38674930 3.52140366 9.68007697
8.29524312 5.35439137 8.85223110
5.53588320 4.89327971 9.61297403
4.69503350 6.19800088 9.60014856
7.59150321 5.26245973 9.64316966
4.73518834 5.30416574 9.21165185
8.50382568 3.28548460 10.61383080
6.39988269 4.39395719 11.52268119
7.80544646 4.63606089 11.21476426
--------------------------------------------------------------------------------------------------------
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 4615 (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) : 0.4227687E+04 (-0.2538699E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.458083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005072 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739499
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -404335.60085129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93738820
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00099235
eigenvalues EBANDS = 2474.72855781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.68702160 eV
energy without entropy = 4227.68801394 energy(sigma->0) = 4227.68735238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4331172E+04 (-0.3928931E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.458083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005072 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739499
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -404335.60085129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93738820
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00257290
eigenvalues EBANDS = -1856.44667155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.48464251 eV
energy without entropy = -103.48721541 energy(sigma->0) = -103.48550015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3228373E+03 (-0.3023684E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.458083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005072 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739499
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -404335.60085129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93738820
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00714666
eigenvalues EBANDS = -2179.28850474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.32190195 eV
energy without entropy = -426.32904861 energy(sigma->0) = -426.32428417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8511312E+01 (-0.8408861E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.458083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005072 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739499
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -404335.60085129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93738820
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01002364
eigenvalues EBANDS = -2187.80269392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.83321414 eV
energy without entropy = -434.84323778 energy(sigma->0) = -434.83655535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.2952621E+00 (-0.2943462E+00)
number of electron 674.0000009 magnetization 69.7821365
augmentation part 188.6981076 magnetization 54.6634742
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000332 electrons x Angstroem
Tr[quadrupol] -14359.458083
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99053E+01 rms(broyden)= 0.99049E+01
rms(prec ) = 0.99738E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65739499
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -404335.60085129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.93738820
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01006689
eigenvalues EBANDS = -2188.09799923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.12847621 eV
energy without entropy = -435.13854310 energy(sigma->0) = -435.13183184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9679
total energy-change (2. order) : 0.5734218E+02 (-0.1147847E+02)
number of electron 674.0000009 magnetization 66.5611811
augmentation part 198.5333730 magnetization 47.9583713
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.149321 electrons x Angstroem
Tr[quadrupol] -14350.124034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction 1.281585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68019E+01 rms(broyden)= 0.68018E+01
rms(prec ) = 0.70186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.93325622
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403603.78329991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.43942347
PAW double counting = 52031.32254412 -50322.50351783
entropy T*S EENTRO = 0.00155626
eigenvalues EBANDS = -2782.30985461
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.78629175 eV
energy without entropy = -377.78784801 energy(sigma->0) = -377.78681051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10090
total energy-change (2. order) :-0.1483114E+03 (-0.1837294E+02)
number of electron 674.0000009 magnetization 63.7446326
augmentation part 193.4291710 magnetization 52.2642005
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.318298 electrons x Angstroem
Tr[quadrupol] -14370.787389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.157234 eV
added-field ion interaction -40.648252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95193E+01 rms(broyden)= 0.95191E+01
rms(prec ) = 0.11085E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
1.3741 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.84683757
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -404380.87898604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.55025860
PAW double counting = 57002.66370211 -55338.68957102
entropy T*S EENTRO = -0.01533873
eigenvalues EBANDS = -2052.68824049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.09773747 eV
energy without entropy = -526.08239873 energy(sigma->0) = -526.09262456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10152
total energy-change (2. order) : 0.7127766E+02 (-0.8465615E+01)
number of electron 674.0000010 magnetization 62.3348562
augmentation part 199.3957626 magnetization 48.9418050
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.387190 electrons x Angstroem
Tr[quadrupol] -14364.436943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.166718 eV
added-field ion interaction 70.346200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68999E+01 rms(broyden)= 0.68993E+01
rms(prec ) = 0.87153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7881
1.6436 0.4827 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.83180524
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403863.90734219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.04834185
PAW double counting = 59997.56830024 -58367.17715085
entropy T*S EENTRO = -0.01215759
eigenvalues EBANDS = -2580.28547293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.82007570 eV
energy without entropy = -454.80791812 energy(sigma->0) = -454.81602317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.1202809E+02 (-0.4234835E+01)
number of electron 674.0000009 magnetization 60.2153867
augmentation part 200.4315662 magnetization 49.1776599
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.034719 electrons x Angstroem
Tr[quadrupol] -14352.987066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.121120 eV
added-field ion interaction -53.888659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65472E+01 rms(broyden)= 0.65468E+01
rms(prec ) = 0.91353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
2.0201 0.7140 0.3015 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.64254380
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403669.36639704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.57414169
PAW double counting = 60905.15930437 -59284.20597358
entropy T*S EENTRO = -0.00738527
eigenvalues EBANDS = -2629.70182400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.79198949 eV
energy without entropy = -442.78460423 energy(sigma->0) = -442.78952774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10416
total energy-change (2. order) : 0.4627050E+02 (-0.4344597E+01)
number of electron 674.0000010 magnetization 58.0370967
augmentation part 201.1984037 magnetization 40.2936896
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.093343 electrons x Angstroem
Tr[quadrupol] -14366.238386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034972 eV
added-field ion interaction 35.481007 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44026E+01 rms(broyden)= 0.44023E+01
rms(prec ) = 0.52651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.2363 0.7792 0.3634 0.2613 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.09835805
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403903.34471317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91647959
PAW double counting = 61785.67117255 -60172.02715142
entropy T*S EENTRO = 0.00745662
eigenvalues EBANDS = -2431.95669709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.52149435 eV
energy without entropy = -396.52895097 energy(sigma->0) = -396.52397989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9615
total energy-change (2. order) : 0.1892906E+02 (-0.7831764E+00)
number of electron 674.0000010 magnetization 57.0303043
augmentation part 200.9519445 magnetization 41.7802151
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.173554 electrons x Angstroem
Tr[quadrupol] -14365.838110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000881 eV
added-field ion interaction 4.596502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27562E+01 rms(broyden)= 0.27561E+01
rms(prec ) = 0.31240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
1.9672 0.8029 0.8029 0.2850 0.2850 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24794440
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403966.40795544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.42811167
PAW double counting = 62361.55300093 -60751.17353728
entropy T*S EENTRO = 0.01149712
eigenvalues EBANDS = -2316.36509745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.59243553 eV
energy without entropy = -377.60393264 energy(sigma->0) = -377.59626790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.2611781E+01 (-0.5181867E+00)
number of electron 674.0000010 magnetization 56.0152737
augmentation part 201.0196744 magnetization 40.7429765
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.130643 electrons x Angstroem
Tr[quadrupol] -14363.495020
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction 4.239590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21598E+01 rms(broyden)= 0.21597E+01
rms(prec ) = 0.25063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6668
1.8819 0.8799 0.8799 0.3854 0.2654 0.2654 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.89141428
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403924.42689311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.83010021
PAW double counting = 61781.01081184 -60162.44850259
entropy T*S EENTRO = -0.01058654
eigenvalues EBANDS = -2364.94059894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.98065431 eV
energy without entropy = -374.97006778 energy(sigma->0) = -374.97712547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) : 0.2280715E+00 (-0.2337670E+00)
number of electron 674.0000010 magnetization 54.7395670
augmentation part 200.8654108 magnetization 38.6736389
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.023094 electrons x Angstroem
Tr[quadrupol] -14362.773880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.542727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13599E+01 rms(broyden)= 0.13598E+01
rms(prec ) = 0.14327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
1.9567 0.9173 0.9173 0.6179 0.2767 0.2767 0.1098 0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.10958046
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403913.08025465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.86613420
PAW double counting = 61696.63666907 -60076.17668625
entropy T*S EENTRO = -0.00156174
eigenvalues EBANDS = -2371.22006446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.75258284 eV
energy without entropy = -374.75102110 energy(sigma->0) = -374.75206226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.2623236E+01 (-0.1110566E+00)
number of electron 674.0000009 magnetization 53.2353476
augmentation part 200.8541797 magnetization 37.1263384
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.211740 electrons x Angstroem
Tr[quadrupol] -14362.501052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001312 eV
added-field ion interaction -4.344324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11704E+01
rms(prec ) = 0.12672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
1.9947 0.9662 0.9662 0.6068 0.1098 0.3119 0.3119 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.30668755
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403918.59150920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.44871060
PAW double counting = 61826.49166673 -60206.88893108
entropy T*S EENTRO = -0.01563686
eigenvalues EBANDS = -2361.24040673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.37581846 eV
energy without entropy = -377.36018160 energy(sigma->0) = -377.37060617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.4391980E+01 (-0.1018458E+00)
number of electron 674.0000009 magnetization 50.6239107
augmentation part 200.7718693 magnetization 34.3365066
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.229460 electrons x Angstroem
Tr[quadrupol] -14362.782225
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001540 eV
added-field ion interaction -4.023273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11300E+01 rms(broyden)= 0.11300E+01
rms(prec ) = 0.12720E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6780
2.0171 1.1136 1.1136 0.6449 0.6449 0.3836 0.2737 0.2737 0.1098 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62751019
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403934.29385120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.70644037
PAW double counting = 61881.69286774 -60262.02399500
entropy T*S EENTRO = 0.00045523
eigenvalues EBANDS = -2347.59082679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.76779893 eV
energy without entropy = -381.76825416 energy(sigma->0) = -381.76795067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) :-0.6190947E+01 (-0.2596657E+00)
number of electron 674.0000009 magnetization 47.7412225
augmentation part 200.4508270 magnetization 32.2144322
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.032729 electrons x Angstroem
Tr[quadrupol] -14363.577820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -0.476207 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99952E+00 rms(broyden)= 0.99949E+00
rms(prec ) = 0.10505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.0482 1.3856 1.3856 0.9460 0.5700 0.5700 0.1098 0.2796 0.2796 0.2316
0.2063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17608490
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403967.91313533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.09683547
PAW double counting = 61843.62145936 -60222.46580512
entropy T*S EENTRO = 0.00134498
eigenvalues EBANDS = -2321.58913049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.95874572 eV
energy without entropy = -387.96009070 energy(sigma->0) = -387.95919405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.5016982E+01 (-0.1468063E+00)
number of electron 674.0000009 magnetization 46.1100330
augmentation part 200.2438628 magnetization 31.2558439
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.095359 electrons x Angstroem
Tr[quadrupol] -14364.046637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000266 eV
added-field ion interaction 1.956499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85874E+00 rms(broyden)= 0.85872E+00
rms(prec ) = 0.91921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
2.0598 1.4232 1.4232 1.0195 0.5288 0.5288 0.4520 0.1098 0.2767 0.2767
0.2402 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60855625
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403989.96440975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.04100155
PAW double counting = 61787.23481265 -60164.77256694
entropy T*S EENTRO = -0.00213327
eigenvalues EBANDS = -2305.23458833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.97572732 eV
energy without entropy = -392.97359405 energy(sigma->0) = -392.97501623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) :-0.1169236E+01 (-0.3791730E-01)
number of electron 674.0000009 magnetization 43.5040962
augmentation part 200.1927617 magnetization 28.9543993
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.056707 electrons x Angstroem
Tr[quadrupol] -14363.980390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000094 eV
added-field ion interaction 0.994284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72752E+00 rms(broyden)= 0.72751E+00
rms(prec ) = 0.75961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
1.9943 1.9943 1.0474 1.0474 0.7290 0.7290 0.5672 0.1098 0.2773 0.2773
0.2834 0.2279 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64651347
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403992.32792570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.50845280
PAW double counting = 61752.89544332 -60129.88437664
entropy T*S EENTRO = -0.00267229
eigenvalues EBANDS = -2303.09399927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.14496378 eV
energy without entropy = -394.14229149 energy(sigma->0) = -394.14407302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11288
total energy-change (2. order) :-0.2883647E+01 (-0.7224932E-01)
number of electron 674.0000009 magnetization 41.5611702
augmentation part 200.1722727 magnetization 27.8184092
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.004719 electrons x Angstroem
Tr[quadrupol] -14363.813693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.068658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65642E+00 rms(broyden)= 0.65641E+00
rms(prec ) = 0.69671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7281
2.1721 2.1721 0.9602 0.9602 0.8293 0.8293 0.5391 0.3836 0.1098 0.2795
0.2795 0.2520 0.2037 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72098046
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403990.38279527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.73447560
PAW double counting = 61663.20911098 -60039.03335914
entropy T*S EENTRO = -0.00513699
eigenvalues EBANDS = -2306.38548673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.02861056 eV
energy without entropy = -397.02347357 energy(sigma->0) = -397.02689823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11122
total energy-change (2. order) :-0.2130242E+01 (-0.4287759E-01)
number of electron 674.0000009 magnetization 40.8316959
augmentation part 200.1549733 magnetization 27.8465676
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.015056 electrons x Angstroem
Tr[quadrupol] -14363.909521
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.578429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59199E+00 rms(broyden)= 0.59199E+00
rms(prec ) = 0.61650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
2.1683 2.1683 0.9806 0.9806 0.8641 0.8641 0.4601 0.4601 0.1098 0.2830
0.2830 0.2490 0.2490 0.2148 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07388751
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403991.02647242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.21670577
PAW double counting = 61615.25912570 -59990.47882555
entropy T*S EENTRO = -0.01545935
eigenvalues EBANDS = -2306.30141457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.15885238 eV
energy without entropy = -399.14339303 energy(sigma->0) = -399.15369927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.6984508E+00 (-0.7448726E-02)
number of electron 674.0000009 magnetization 38.2746254
augmentation part 200.1516154 magnetization 25.6262075
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.019270 electrons x Angstroem
Tr[quadrupol] -14364.004382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -0.970294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56962E+00 rms(broyden)= 0.56962E+00
rms(prec ) = 0.58637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
2.2505 2.2505 1.1596 1.1596 1.0020 1.0020 0.5431 0.5431 0.5679 0.1098
0.2782 0.2782 0.3138 0.2480 0.2031 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68201870
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403991.80318316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.63336217
PAW double counting = 61615.85169760 -59991.11208934
entropy T*S EENTRO = -0.01966305
eigenvalues EBANDS = -2305.20304658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.85730315 eV
energy without entropy = -399.83764010 energy(sigma->0) = -399.85074880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12103
total energy-change (2. order) :-0.2099135E+01 (-0.4679062E-01)
number of electron 674.0000009 magnetization 33.2597883
augmentation part 200.1338928 magnetization 21.7210978
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.021105 electrons x Angstroem
Tr[quadrupol] -14364.363249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -1.188632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54919E+00 rms(broyden)= 0.54918E+00
rms(prec ) = 0.56427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8197
3.3681 2.0220 1.4057 1.4057 0.9518 0.9518 0.6717 0.6105 0.6105 0.1098
0.3470 0.2788 0.2788 0.2649 0.2410 0.2024 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.46367831
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403995.75225427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.95414306
PAW double counting = 61627.19099831 -60002.78380597
entropy T*S EENTRO = -0.02070316
eigenvalues EBANDS = -2301.12209537
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.95643857 eV
energy without entropy = -401.93573541 energy(sigma->0) = -401.94953751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13866
total energy-change (2. order) :-0.3688734E+01 (-0.1451673E+00)
number of electron 674.0000009 magnetization 27.8198640
augmentation part 200.0792328 magnetization 18.1471202
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.028027 electrons x Angstroem
Tr[quadrupol] -14364.705826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -1.411238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53669E+00 rms(broyden)= 0.53667E+00
rms(prec ) = 0.57068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
4.9812 2.1009 1.5090 1.5090 0.9099 0.9099 0.7489 0.6502 0.6502 0.4824
0.1098 0.2781 0.2781 0.3185 0.2540 0.2328 0.2033 0.2101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24106238
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403996.31744403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.07304351
PAW double counting = 61595.07972374 -59970.85968684
entropy T*S EENTRO = -0.01358877
eigenvalues EBANDS = -2300.96188269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.64517217 eV
energy without entropy = -405.63158340 energy(sigma->0) = -405.64064258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14133
total energy-change (2. order) :-0.3696853E+01 (-0.1406914E+00)
number of electron 674.0000009 magnetization 22.7668690
augmentation part 199.9952078 magnetization 15.2762630
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.044427 electrons x Angstroem
Tr[quadrupol] -14364.838248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -1.839387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62012E+00 rms(broyden)= 0.62010E+00
rms(prec ) = 0.67421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9810
6.7938 2.1069 1.5763 1.5763 0.9438 0.9438 0.6634 0.6634 0.6881 0.5208
0.1098 0.3554 0.2786 0.2786 0.2728 0.2526 0.2159 0.2032 0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81287881
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403985.86416746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.04759473
PAW double counting = 61514.62654033 -59890.26553722
entropy T*S EENTRO = -0.02422639
eigenvalues EBANDS = -2311.78870895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34202563 eV
energy without entropy = -409.31779925 energy(sigma->0) = -409.33395017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13461
total energy-change (2. order) :-0.2003118E+01 (-0.8792955E-01)
number of electron 674.0000009 magnetization 21.3423917
augmentation part 199.9886952 magnetization 16.0906207
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.063059 electrons x Angstroem
Tr[quadrupol] -14364.857982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction -2.422657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58409E+00 rms(broyden)= 0.58408E+00
rms(prec ) = 0.62238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9537
7.0720 2.0983 1.5958 1.5958 0.9655 0.9655 0.6811 0.6811 0.6394 0.4133
0.4133 0.1098 0.2795 0.2795 0.2799 0.2587 0.2187 0.2043 0.1995 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22955006
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403970.80043843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20424235
PAW double counting = 61453.84191841 -59829.68996797
entropy T*S EENTRO = -0.02880476
eigenvalues EBANDS = -2326.21524411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.34514393 eV
energy without entropy = -411.31633917 energy(sigma->0) = -411.33554234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10629
total energy-change (2. order) :-0.8135637E+00 (-0.6527354E-02)
number of electron 674.0000009 magnetization 22.5584504
augmentation part 199.9817901 magnetization 18.0826178
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.067004 electrons x Angstroem
Tr[quadrupol] -14364.848318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction -2.374321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59000E+00 rms(broyden)= 0.58999E+00
rms(prec ) = 0.62524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9366
6.9660 2.0979 1.5489 1.5489 0.9321 0.9321 0.5745 0.6433 0.6433 0.6612
0.5284 0.5284 0.1098 0.2787 0.2787 0.3099 0.2582 0.2370 0.2119 0.2029
0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27787070
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403965.43488839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36633054
PAW double counting = 61445.72312286 -59821.78541124
entropy T*S EENTRO = -0.02460066
eigenvalues EBANDS = -2331.39473197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15870763 eV
energy without entropy = -412.13410697 energy(sigma->0) = -412.15050741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10291
total energy-change (2. order) : 0.1422206E+00 (-0.3167530E-02)
number of electron 674.0000009 magnetization 25.3366317
augmentation part 199.9914238 magnetization 20.0806112
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.062271 electrons x Angstroem
Tr[quadrupol] -14364.905889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -2.206596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54781E+00 rms(broyden)= 0.54781E+00
rms(prec ) = 0.57718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9636
6.7272 1.8873 2.0646 1.5109 1.5109 0.9167 0.9167 0.6889 0.6889 0.6099
0.6099 0.6436 0.1098 0.3553 0.2783 0.2783 0.3131 0.2537 0.2418 0.2031
0.2119 0.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44561407
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403970.84715181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.52931163
PAW double counting = 61455.08836071 -59830.99024227
entropy T*S EENTRO = -0.03011436
eigenvalues EBANDS = -2326.32586557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.01648706 eV
energy without entropy = -411.98637270 energy(sigma->0) = -412.00644894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) : 0.3385060E+00 (-0.7979702E-02)
number of electron 674.0000009 magnetization 27.8329484
augmentation part 199.9901640 magnetization 20.9288568
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.058418 electrons x Angstroem
Tr[quadrupol] -14365.012776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction -2.070077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50268E+00 rms(broyden)= 0.50267E+00
rms(prec ) = 0.52959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
6.6059 3.1617 2.0359 1.4983 1.4983 0.9455 0.9455 0.7019 0.7019 0.6662
0.6662 0.6346 0.4172 0.1098 0.2784 0.2784 0.3222 0.2679 0.2592 0.2385
0.2117 0.2031 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58214628
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403979.18925683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.98574460
PAW double counting = 61493.34792072 -59869.36972110
entropy T*S EENTRO = -0.02532871
eigenvalues EBANDS = -2318.12308654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67798106 eV
energy without entropy = -411.65265235 energy(sigma->0) = -411.66953816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10836
total energy-change (2. order) : 0.3411930E-01 (-0.5205083E-02)
number of electron 674.0000009 magnetization 33.0178085
augmentation part 200.0040456 magnetization 24.8409177
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.060265 electrons x Angstroem
Tr[quadrupol] -14365.041194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000106 eV
added-field ion interaction -2.135515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48967E+00 rms(broyden)= 0.48966E+00
rms(prec ) = 0.51519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
6.4341 5.6541 1.9841 1.4916 1.4916 1.0792 1.0792 0.7674 0.7674 0.6584
0.6584 0.5700 0.5700 0.1098 0.3561 0.2785 0.2785 0.3061 0.2558 0.2404
0.2120 0.2030 0.1783 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51670209
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403981.45720985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.16341784
PAW double counting = 61528.75383664 -59905.14562683
entropy T*S EENTRO = -0.01506403
eigenvalues EBANDS = -2315.57351815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.64386176 eV
energy without entropy = -411.62879773 energy(sigma->0) = -411.63884042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12916
total energy-change (2. order) : 0.2360799E+00 (-0.1691845E-01)
number of electron 674.0000009 magnetization 32.5391762
augmentation part 200.0392190 magnetization 22.6728014
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.067533 electrons x Angstroem
Tr[quadrupol] -14365.020125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -2.393067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61711E+00 rms(broyden)= 0.61710E+00
rms(prec ) = 0.63192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
6.5576 5.0318 1.9907 1.4832 1.4832 1.0755 1.0755 0.7707 0.7707 0.6605
0.6605 0.5818 0.5683 0.1321 0.1098 0.3538 0.2784 0.2784 0.3058 0.2556
0.2405 0.2120 0.2030 0.1783 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25912259
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403978.42440184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76651664
PAW double counting = 61592.26912477 -59969.65303999
entropy T*S EENTRO = -0.00750615
eigenvalues EBANDS = -2317.73119841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40778186 eV
energy without entropy = -411.40027571 energy(sigma->0) = -411.40527981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10091
total energy-change (2. order) :-0.1882110E+00 (-0.5296826E-03)
number of electron 674.0000009 magnetization 20.7382550
augmentation part 200.0374602 magnetization 10.9839586
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.066098 electrons x Angstroem
Tr[quadrupol] -14365.013820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -2.342204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60096E+00 rms(broyden)= 0.60096E+00
rms(prec ) = 0.61600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
8.6060 2.0332 2.0332 2.0265 1.5228 1.5228 1.1639 1.1639 0.7964 0.7964
0.6628 0.6628 0.5874 0.5874 0.1098 0.3776 0.2784 0.2784 0.3171 0.2936
0.2538 0.2409 0.2119 0.2031 0.1783 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.30999188
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403977.74989121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54945272
PAW double counting = 61586.74246932 -59964.06626520
entropy T*S EENTRO = -0.00818350
eigenvalues EBANDS = -2318.48716741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.59599287 eV
energy without entropy = -411.58780937 energy(sigma->0) = -411.59326504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16467
total energy-change (2. order) :-0.1013263E+01 (-0.7258475E-01)
number of electron 674.0000009 magnetization 12.2885850
augmentation part 200.0804067 magnetization 7.0221730
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.034042 electrons x Angstroem
Tr[quadrupol] -14364.300735
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.206287 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50524E+00 rms(broyden)= 0.50521E+00
rms(prec ) = 0.51162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
13.1744 2.2867 2.2867 2.0483 1.5288 1.5288 1.2844 1.2844 0.7728 0.7728
0.6604 0.6604 0.6288 0.6288 0.5016 0.1098 0.3478 0.2784 0.2784 0.3101
0.2684 0.2575 0.2403 0.2119 0.2031 0.1782 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44600230
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403933.02035726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.96285253
PAW double counting = 61445.88915236 -59823.08472552
entropy T*S EENTRO = -0.03199662
eigenvalues EBANDS = -2363.88378436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.60925604 eV
energy without entropy = -412.57725942 energy(sigma->0) = -412.59859050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15826
total energy-change (2. order) : 0.7109915E-01 (-0.2972540E-01)
number of electron 674.0000009 magnetization 5.5848292
augmentation part 200.0949913 magnetization 3.7931868
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.005804 electrons x Angstroem
Tr[quadrupol] -14363.526707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.119091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50120E+00 rms(broyden)= 0.50118E+00
rms(prec ) = 0.50705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
16.4711 2.2771 2.2771 2.0721 1.5757 1.5757 1.2625 1.2625 0.7530 0.7530
0.6991 0.6991 0.6033 0.6033 0.5085 0.1098 0.3462 0.3462 0.2784 0.2784
0.3027 0.2627 0.2429 0.2429 0.2119 0.2031 0.1782 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77141341
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403897.13230824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76829090
PAW double counting = 61372.76969855 -59750.17038356
entropy T*S EENTRO = 0.00473894
eigenvalues EBANDS = -2400.66320742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.53815689 eV
energy without entropy = -412.54289583 energy(sigma->0) = -412.53973653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14740
total energy-change (2. order) :-0.8859589E+00 (-0.1473942E-01)
number of electron 674.0000009 magnetization 5.3577032
augmentation part 200.1160304 magnetization 4.4744518
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.027132 electrons x Angstroem
Tr[quadrupol] -14363.058489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.232871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28620E+00 rms(broyden)= 0.28619E+00
rms(prec ) = 0.29314E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
16.4861 2.2812 2.2812 2.0705 1.5754 1.5754 1.2601 1.2601 0.7496 0.7496
0.6991 0.6991 0.5973 0.5973 0.5073 0.1098 0.3416 0.3416 0.2784 0.2784
0.3025 0.2637 0.2407 0.2407 0.2120 0.2031 0.1783 0.1840 0.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88517270
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403873.99563572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78252985
PAW double counting = 61329.54451529 -59706.92436190
entropy T*S EENTRO = 0.00936255
eigenvalues EBANDS = -2423.83929905
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42411576 eV
energy without entropy = -413.43347832 energy(sigma->0) = -413.42723661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10428
total energy-change (2. order) :-0.3584272E+00 (-0.3067268E-03)
number of electron 674.0000009 magnetization 5.6879173
augmentation part 200.1155474 magnetization 4.8620576
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.027321 electrons x Angstroem
Tr[quadrupol] -14363.002648
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction 0.234488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26662E+00 rms(broyden)= 0.26662E+00
rms(prec ) = 0.27267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
16.4451 2.3337 2.3337 2.0395 1.5745 1.5745 1.2670 1.2670 0.7373 0.7373
0.6909 0.6909 0.6023 0.6023 0.4748 0.4748 0.5077 0.1098 0.3429 0.2784
0.2784 0.3149 0.2911 0.2584 0.2379 0.2379 0.2119 0.2031 0.1782 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88679005
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403872.05318401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41431304
PAW double counting = 61334.45243056 -59711.86104022
entropy T*S EENTRO = 0.00793771
eigenvalues EBANDS = -2425.74339063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.78254297 eV
energy without entropy = -413.79048068 energy(sigma->0) = -413.78518887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10537
total energy-change (2. order) :-0.1720406E+00 (-0.3323313E-03)
number of electron 674.0000009 magnetization 4.7025744
augmentation part 200.1190358 magnetization 3.8517391
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.028845 electrons x Angstroem
Tr[quadrupol] -14362.934810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.247567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26217E+00 rms(broyden)= 0.26217E+00
rms(prec ) = 0.27019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
18.6124 2.3951 2.3951 1.8602 1.8602 1.7080 1.2482 1.2482 1.0001 1.0001
0.7095 0.7095 0.6515 0.6515 0.6443 0.6443 0.5106 0.1098 0.3616 0.2784
0.2784 0.3290 0.3044 0.2579 0.2518 0.2410 0.2119 0.2031 0.1840 0.1782
0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.89986626
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403869.65099389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21985589
PAW double counting = 61350.93532293 -59728.47794005
entropy T*S EENTRO = 0.00859950
eigenvalues EBANDS = -2428.00289479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.95458362 eV
energy without entropy = -413.96318312 energy(sigma->0) = -413.95745012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14742
total energy-change (2. order) :-0.8365122E+00 (-0.4089847E-02)
number of electron 674.0000009 magnetization 2.4737967
augmentation part 200.1667666 magnetization 1.8711468
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.055128 electrons x Angstroem
Tr[quadrupol] -14362.210415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 0.966604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16588E+00 rms(broyden)= 0.16588E+00
rms(prec ) = 0.17172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
20.7751 2.1572 2.1572 2.1592 2.1592 1.5214 1.3926 1.3926 1.0286 1.0286
0.7321 0.7321 0.6371 0.6371 0.6414 0.6414 0.5520 0.4983 0.1098 0.3561
0.2784 0.2784 0.3113 0.2863 0.2537 0.2537 0.2407 0.2119 0.2031 0.1843
0.1782 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.61883875
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403842.27170545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.11885299
PAW double counting = 61424.82245352 -59803.32173382
entropy T*S EENTRO = 0.00437774
eigenvalues EBANDS = -2454.87578008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79109582 eV
energy without entropy = -414.79547356 energy(sigma->0) = -414.79255506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14302
total energy-change (2. order) :-0.5549490E+00 (-0.3142633E-02)
number of electron 674.0000009 magnetization 1.0631574
augmentation part 200.1979688 magnetization 0.8971340
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.075386 electrons x Angstroem
Tr[quadrupol] -14361.594106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 1.096863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99529E-01 rms(broyden)= 0.99525E-01
rms(prec ) = 0.10431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
21.6118 2.2688 2.2688 2.0622 2.0622 1.5550 1.4489 1.4489 1.0855 1.0855
0.7988 0.7988 0.6559 0.6559 0.6823 0.6336 0.6336 0.4586 0.1098 0.3724
0.2784 0.2784 0.3376 0.3112 0.2826 0.2569 0.2493 0.2414 0.2119 0.2031
0.1843 0.1782 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.74902007
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403819.67983807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.41648340
PAW double counting = 61437.22732926 -59816.05653680
entropy T*S EENTRO = -0.00125040
eigenvalues EBANDS = -2477.11485278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.34604479 eV
energy without entropy = -415.34479439 energy(sigma->0) = -415.34562799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13335
total energy-change (2. order) :-0.5555704E+00 (-0.2302587E-02)
number of electron 674.0000009 magnetization 1.1329242
augmentation part 200.2080262 magnetization 1.2335211
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.114777 electrons x Angstroem
Tr[quadrupol] -14361.125112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction 5.094514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81507E-01 rms(broyden)= 0.81504E-01
rms(prec ) = 0.87624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
21.6976 2.3359 2.3359 2.0515 2.0515 1.5089 1.5089 1.5362 1.1483 1.1483
0.8388 0.8388 0.6833 0.6833 0.7107 0.6139 0.6139 0.5522 0.5522 0.1098
0.3622 0.2784 0.2784 0.3347 0.3066 0.2764 0.2411 0.2535 0.2494 0.2119
0.2031 0.1843 0.1782 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74645221
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403799.13371074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.80111540
PAW double counting = 61433.35559796 -59812.13888442
entropy T*S EENTRO = -0.00128224
eigenvalues EBANDS = -2501.64450390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90161521 eV
energy without entropy = -415.90033297 energy(sigma->0) = -415.90118780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12567
total energy-change (2. order) :-0.3089459E+00 (-0.1741759E-02)
number of electron 674.0000009 magnetization 1.1375035
augmentation part 200.2083961 magnetization 1.2095736
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.132694 electrons x Angstroem
Tr[quadrupol] -14360.796446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction 7.869356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78435E-01 rms(broyden)= 0.78434E-01
rms(prec ) = 0.88019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
21.9754 2.5265 2.5265 2.0286 2.0286 1.4230 1.4230 1.4272 1.4272 0.9298
0.9298 1.0041 0.7486 0.7486 0.7186 0.6426 0.6426 0.6023 0.5220 0.1098
0.3768 0.3614 0.2784 0.2784 0.3094 0.2882 0.2716 0.2546 0.2414 0.2466
0.2119 0.2031 0.1843 0.1782 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.52116392
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403785.66495747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47405843
PAW double counting = 61438.76114049 -59817.47196439
entropy T*S EENTRO = -0.00130321
eigenvalues EBANDS = -2517.94229938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.21056107 eV
energy without entropy = -416.20925786 energy(sigma->0) = -416.21012667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12756
total energy-change (2. order) : 0.1026667E-01 (-0.2017453E-02)
number of electron 674.0000009 magnetization 1.0158369
augmentation part 200.2111102 magnetization 1.0613603
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.137936 electrons x Angstroem
Tr[quadrupol] -14360.232941
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000557 eV
added-field ion interaction 8.591763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85668E-01 rms(broyden)= 0.85667E-01
rms(prec ) = 0.91611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3695
22.2724 2.5438 2.5438 2.0309 2.0309 1.7047 1.7047 1.3761 1.3761 0.9784
0.9784 0.7637 0.7637 0.8434 0.6447 0.6447 0.7058 0.5475 0.5092 0.5092
0.1098 0.3654 0.2784 0.2784 0.3224 0.3049 0.2767 0.2544 0.2492 0.2412
0.2119 0.2031 0.1782 0.1843 0.2007 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24353023
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403768.36294171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44840609
PAW double counting = 61446.14994792 -59824.80591998
entropy T*S EENTRO = -0.00159531
eigenvalues EBANDS = -2535.98532216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20029440 eV
energy without entropy = -416.19869909 energy(sigma->0) = -416.19976263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11664
total energy-change (2. order) : 0.4397811E-01 (-0.7786929E-03)
number of electron 674.0000009 magnetization 0.7049598
augmentation part 200.2121105 magnetization 0.7531255
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.137260 electrons x Angstroem
Tr[quadrupol] -14359.857057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction 8.140128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71389E-01 rms(broyden)= 0.71388E-01
rms(prec ) = 0.73824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3677
22.6269 2.4686 2.4686 2.3860 2.0379 2.0379 1.5209 1.3630 1.3630 1.0217
1.0217 0.7892 0.7892 0.8730 0.6565 0.6565 0.6886 0.5914 0.5914 0.5089
0.1098 0.3806 0.3505 0.2784 0.2784 0.3085 0.3017 0.2739 0.2543 0.2413
0.2477 0.2119 0.2031 0.1843 0.1782 0.1713 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79190006
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403757.86422573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47188131
PAW double counting = 61446.31215358 -59824.91116125
entropy T*S EENTRO = -0.00153784
eigenvalues EBANDS = -2546.06892695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15631629 eV
energy without entropy = -416.15477845 energy(sigma->0) = -416.15580368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.1353519E+00 (-0.4905515E-03)
number of electron 674.0000009 magnetization 0.3910130
augmentation part 200.2098113 magnetization 0.4625388
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.136665 electrons x Angstroem
Tr[quadrupol] -14359.620017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000546 eV
added-field ion interaction 8.104874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56742E-01 rms(broyden)= 0.56741E-01
rms(prec ) = 0.59995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
22.9332 2.8237 2.5824 2.5824 2.0604 2.0604 1.4117 1.4117 1.4022 1.0816
1.0816 0.8273 0.8273 0.8352 0.6898 0.6898 0.6296 0.6296 0.6421 0.5150
0.5150 0.1098 0.3640 0.2784 0.2784 0.3351 0.3083 0.2867 0.2646 0.2541
0.2412 0.2481 0.2119 0.2031 0.1843 0.1782 0.1707 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75665073
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403750.62644686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34055053
PAW double counting = 61433.76147059 -59812.20001559
entropy T*S EENTRO = -0.00097479
eigenvalues EBANDS = -2553.43650337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29166823 eV
energy without entropy = -416.29069344 energy(sigma->0) = -416.29134330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11881
total energy-change (2. order) :-0.1440653E+00 (-0.7583630E-03)
number of electron 674.0000009 magnetization 0.2745916
augmentation part 200.2075542 magnetization 0.3638542
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.130567 electrons x Angstroem
Tr[quadrupol] -14359.276283
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction 7.743234 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52420E-01 rms(broyden)= 0.52419E-01
rms(prec ) = 0.56525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
23.0819 3.8555 2.3435 2.3435 2.0679 2.0679 1.4490 1.4490 1.5603 1.1772
1.1772 0.8500 0.8500 0.7425 0.7425 0.7626 0.6506 0.6506 0.6123 0.6123
0.4974 0.1098 0.3984 0.3560 0.2784 0.2784 0.3239 0.3040 0.2791 0.2551
0.2551 0.2413 0.2483 0.2119 0.2031 0.1843 0.1782 0.1707 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.39505908
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403740.58326124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19535282
PAW double counting = 61423.26127853 -59801.53688683
entropy T*S EENTRO = -0.00033414
eigenvalues EBANDS = -2563.28054227
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43573353 eV
energy without entropy = -416.43539939 energy(sigma->0) = -416.43562215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12337
total energy-change (2. order) :-0.9177956E-01 (-0.1005168E-02)
number of electron 674.0000009 magnetization 0.2807613
augmentation part 200.2077776 magnetization 0.3503762
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.114320 electrons x Angstroem
Tr[quadrupol] -14358.768839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000382 eV
added-field ion interaction 6.097521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39055E-01 rms(broyden)= 0.39055E-01
rms(prec ) = 0.44017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
23.1355 5.3708 2.3116 2.3116 2.0473 2.0473 1.9541 1.3800 1.3800 1.1965
1.1965 0.9711 0.9711 0.7882 0.7882 0.7180 0.6718 0.6718 0.6232 0.6232
0.5175 0.5175 0.1098 0.3562 0.3562 0.2784 0.2784 0.3091 0.3012 0.2778
0.2031 0.2119 0.2542 0.2412 0.2496 0.2473 0.1843 0.1782 0.1707 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.74946179
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403727.04313079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07528707
PAW double counting = 61426.47804636 -59804.70561360
entropy T*S EENTRO = -0.00043706
eigenvalues EBANDS = -2575.19472740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52751309 eV
energy without entropy = -416.52707603 energy(sigma->0) = -416.52736741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12021
total energy-change (2. order) :-0.9367521E-01 (-0.6813100E-03)
number of electron 674.0000009 magnetization 0.2029777
augmentation part 200.2069495 magnetization 0.2269134
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.101052 electrons x Angstroem
Tr[quadrupol] -14358.442025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction 5.088321 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29136E-01 rms(broyden)= 0.29135E-01
rms(prec ) = 0.34418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
23.2199 6.5649 2.4829 2.4829 2.0418 2.0418 2.0426 1.3802 1.3802 1.1618
1.1618 1.0222 1.0222 0.7994 0.7994 0.6833 0.6833 0.6929 0.6234 0.6234
0.5262 0.5262 0.1098 0.3805 0.3805 0.3449 0.2784 0.2784 0.3073 0.3037
0.2748 0.2031 0.2119 0.2522 0.2522 0.2414 0.2444 0.1843 0.1782 0.1707
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.74034549
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403717.90734182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95503213
PAW double counting = 61430.87936776 -59809.10875279
entropy T*S EENTRO = -0.00057700
eigenvalues EBANDS = -2583.29286261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62118831 eV
energy without entropy = -416.62061130 energy(sigma->0) = -416.62099597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11116
total energy-change (2. order) :-0.7805544E-01 (-0.2218966E-03)
number of electron 674.0000009 magnetization 0.0386250
augmentation part 200.2069737 magnetization 0.0508693
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.092273 electrons x Angstroem
Tr[quadrupol] -14358.306032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction 4.370986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19939E-01 rms(broyden)= 0.19939E-01
rms(prec ) = 0.23153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
23.3120 7.8605 2.5946 2.5946 2.0419 2.0419 2.0032 1.3929 1.3929 1.2813
1.2813 1.0379 1.0379 0.8044 0.8044 0.7308 0.7308 0.6558 0.6558 0.6688
0.6301 0.6301 0.4876 0.1098 0.3917 0.3582 0.2784 0.2784 0.3255 0.3051
0.2947 0.2722 0.2031 0.2119 0.2540 0.2497 0.2413 0.2445 0.1843 0.1782
0.1707 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.02306028
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403714.28877905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86125699
PAW double counting = 61433.43710350 -59811.69765704
entropy T*S EENTRO = -0.00081804
eigenvalues EBANDS = -2586.14701091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69924374 eV
energy without entropy = -416.69842570 energy(sigma->0) = -416.69897106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.7471398E-01 (-0.1065798E-03)
number of electron 674.0000009 magnetization -0.0936287
augmentation part 200.2077451 magnetization -0.0643718
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.081864 electrons x Angstroem
Tr[quadrupol] -14358.253827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 3.633642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18757E-01 rms(broyden)= 0.18757E-01
rms(prec ) = 0.22857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
23.3484 9.1252 2.6714 2.6714 2.0424 2.0424 1.8003 1.8003 1.3969 1.3969
1.2466 1.0541 1.0541 0.8003 0.8003 0.7721 0.7721 0.6774 0.6774 0.6460
0.6460 0.6474 0.4958 0.4269 0.1098 0.3559 0.3559 0.2784 0.2784 0.3169
0.2992 0.2929 0.2722 0.2031 0.2119 0.2535 0.2501 0.2413 0.2439 0.1843
0.1782 0.1707 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28576973
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403713.54033762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78245808
PAW double counting = 61435.95013852 -59814.25942019
entropy T*S EENTRO = -0.00112439
eigenvalues EBANDS = -2586.10504237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77395772 eV
energy without entropy = -416.77283333 energy(sigma->0) = -416.77358292
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10957
total energy-change (2. order) :-0.7747457E-01 (-0.8176680E-04)
number of electron 674.0000009 magnetization -0.1200975
augmentation part 200.2081958 magnetization -0.0793218
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.070559 electrons x Angstroem
Tr[quadrupol] -14358.227698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction 2.921340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14456E-01 rms(broyden)= 0.14455E-01
rms(prec ) = 0.17076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
23.3183 10.5202 2.6372 2.6372 2.0431 2.0431 2.0490 2.0490 1.3951 1.3951
1.1881 1.0637 1.0637 0.8017 0.8017 0.8455 0.8455 0.6850 0.6850 0.6367
0.6367 0.6102 0.6102 0.4888 0.1098 0.3790 0.3644 0.2784 0.2784 0.3278
0.3024 0.3024 0.2755 0.2031 0.2119 0.2547 0.2547 0.2495 0.2413 0.2441
0.1843 0.1782 0.1707 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57351813
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403713.61970671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71043427
PAW double counting = 61436.65415990 -59814.98284493
entropy T*S EENTRO = -0.00114767
eigenvalues EBANDS = -2585.29944581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85143229 eV
energy without entropy = -416.85028462 energy(sigma->0) = -416.85104973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10738
total energy-change (2. order) :-0.2913710E-01 (-0.4021899E-04)
number of electron 674.0000009 magnetization -0.0847792
augmentation part 200.2083038 magnetization -0.0479669
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.062474 electrons x Angstroem
Tr[quadrupol] -14358.227835
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000114 eV
added-field ion interaction 2.400204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10105E-01 rms(broyden)= 0.10105E-01
rms(prec ) = 0.10447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
23.2140 11.1163 2.6970 1.7755 1.7755 1.8311 1.8311 1.7058 1.5535 1.5535
0.8904 0.8904 0.8234 0.8234 0.6239 0.6239 0.6382 0.5431 0.5431 0.5272
0.4288 0.3774 0.3542 0.3363 0.3090 0.3090 0.3049 0.1660 0.1718 0.1718
0.1805 0.1844 0.2001 0.2119 0.2726 0.2531 0.2491 0.2491 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05241341
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403714.20753289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68970059
PAW double counting = 61435.65401407 -59813.97353390
entropy T*S EENTRO = -0.00107331
eigenvalues EBANDS = -2584.20815789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88056938 eV
energy without entropy = -416.87949608 energy(sigma->0) = -416.88021162
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9761
total energy-change (2. order) :-0.4679706E-02 (-0.1279703E-04)
number of electron 674.0000009 magnetization -0.0387513
augmentation part 200.2085546 magnetization -0.0099503
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059241 electrons x Angstroem
Tr[quadrupol] -14358.242298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 2.275981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77037E-02 rms(broyden)= 0.77034E-02
rms(prec ) = 0.81406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
23.1634 11.3768 2.6728 1.7811 1.7811 1.8890 1.7256 1.7256 1.5378 1.5378
0.8180 0.8180 0.8652 0.8652 0.9010 0.6255 0.6140 0.6140 0.5617 0.5617
0.4809 0.3675 0.3675 0.3552 0.3317 0.3150 0.3150 0.3045 0.1643 0.1676
0.1702 0.1794 0.1842 0.2005 0.2119 0.2735 0.2512 0.2512 0.2486 0.2419
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.92820188
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403714.83525363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68927942
PAW double counting = 61436.02635022 -59814.35727997
entropy T*S EENTRO = -0.00106225
eigenvalues EBANDS = -2583.44908529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88524909 eV
energy without entropy = -416.88418684 energy(sigma->0) = -416.88489501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8890
total energy-change (2. order) :-0.1797037E-02 (-0.7791544E-05)
number of electron 674.0000009 magnetization -0.0082768
augmentation part 200.2086063 magnetization 0.0104429
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.054905 electrons x Angstroem
Tr[quadrupol] -14358.263930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 2.109409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46269E-02 rms(broyden)= 0.46267E-02
rms(prec ) = 0.51619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
23.0500 11.7318 2.6867 2.3217 1.7500 1.7500 1.6884 1.6884 1.5101 1.5101
1.3439 0.8511 0.8511 0.8627 0.8627 0.6247 0.6247 0.5509 0.5509 0.6107
0.5765 0.3905 0.3905 0.3529 0.3529 0.3236 0.3173 0.3173 0.3039 0.1662
0.1709 0.1773 0.1837 0.1934 0.1934 0.2112 0.2722 0.2419 0.2503 0.2503
0.2499 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.76164451
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403715.76003562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69155321
PAW double counting = 61435.93411157 -59814.27523082
entropy T*S EENTRO = -0.00110410
eigenvalues EBANDS = -2582.35158540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88704613 eV
energy without entropy = -416.88594203 energy(sigma->0) = -416.88667809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8589
total energy-change (2. order) :-0.2395002E-02 (-0.5872990E-05)
number of electron 674.0000009 magnetization 0.0012936
augmentation part 200.2077852 magnetization 0.0099186
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.049228 electrons x Angstroem
Tr[quadrupol] -14358.287673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 1.744413 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36793E-02 rms(broyden)= 0.36790E-02
rms(prec ) = 0.48633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
23.0006 11.9419 2.6772 2.5076 1.7534 1.7534 1.7753 1.7753 1.5175 1.5175
1.2563 0.9051 0.9051 0.8732 0.8732 0.6750 0.6750 0.6143 0.6143 0.5471
0.5471 0.5010 0.3764 0.3764 0.3549 0.1662 0.1709 0.1775 0.1837 0.1901
0.1958 0.2113 0.3353 0.3172 0.3172 0.3037 0.3079 0.2722 0.2506 0.2506
0.2507 0.2416 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39666547
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403717.05787122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69610469
PAW double counting = 61435.14395552 -59813.48967292
entropy T*S EENTRO = -0.00115346
eigenvalues EBANDS = -2580.69106973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88944113 eV
energy without entropy = -416.88828767 energy(sigma->0) = -416.88905664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7504
total energy-change (2. order) :-0.1642758E-02 (-0.2459108E-05)
number of electron 674.0000009 magnetization 0.0055852
augmentation part 200.2072637 magnetization 0.0096946
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.046103 electrons x Angstroem
Tr[quadrupol] -14358.299919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 1.496128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26445E-02 rms(broyden)= 0.26443E-02
rms(prec ) = 0.34017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
22.9954 12.0766 2.9072 2.3569 1.7542 1.7542 1.9291 1.9291 1.4968 1.4968
1.0454 1.0454 1.0634 1.0634 0.8422 0.8422 0.6502 0.6075 0.6075 0.5925
0.5925 0.5414 0.3824 0.3824 0.3586 0.3586 0.3365 0.3131 0.3131 0.1660
0.1712 0.1746 0.1803 0.1846 0.1987 0.3030 0.2114 0.2893 0.2720 0.2512
0.2512 0.2493 0.2416 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14838950
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403717.83049235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69830286
PAW double counting = 61434.61412978 -59812.96213909
entropy T*S EENTRO = -0.00116298
eigenvalues EBANDS = -2579.67171213
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89108389 eV
energy without entropy = -416.88992091 energy(sigma->0) = -416.89069623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7383
total energy-change (2. order) :-0.1475946E-02 (-0.2338515E-05)
number of electron 674.0000009 magnetization -0.0110276
augmentation part 200.2068907 magnetization -0.0099390
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.042511 electrons x Angstroem
Tr[quadrupol] -14358.316253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.252727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19621E-02 rms(broyden)= 0.19618E-02
rms(prec ) = 0.23701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
15.2521 12.2046 2.8546 2.5371 1.6267 1.6267 2.0269 1.5200 1.5200 1.0331
1.0331 0.8163 0.8163 0.8731 0.8731 0.6629 0.5539 0.5539 0.5262 0.5262
0.4248 0.4248 0.3701 0.1658 0.1691 0.1691 0.1844 0.1780 0.3452 0.3360
0.2126 0.3025 0.3025 0.2815 0.2791 0.2654 0.2325 0.2448 0.2448 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90499785
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403718.79922229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70169157
PAW double counting = 61433.53336538 -59811.87993359
entropy T*S EENTRO = -0.00116476
eigenvalues EBANDS = -2578.46589451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89255983 eV
energy without entropy = -416.89139508 energy(sigma->0) = -416.89217158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6547
total energy-change (2. order) :-0.7077133E-03 (-0.9927398E-06)
number of electron 674.0000009 magnetization -0.0071353
augmentation part 200.2066226 magnetization -0.0027646
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.040637 electrons x Angstroem
Tr[quadrupol] -14358.324390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000048 eV
added-field ion interaction 1.076260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15872E-02 rms(broyden)= 0.15868E-02
rms(prec ) = 0.17473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
15.3492 12.2828 2.9792 2.6636 1.6359 1.6359 2.0977 1.6344 1.6344 1.0317
1.0317 0.9730 0.9730 0.8041 0.8041 0.6916 0.5651 0.5651 0.5521 0.4795
0.4092 0.4092 0.4085 0.3697 0.1648 0.1679 0.1688 0.1844 0.1780 0.3377
0.3377 0.2127 0.3018 0.3018 0.2788 0.2788 0.2653 0.2326 0.2452 0.2452
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72853506
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403719.43130202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70425583
PAW double counting = 61433.21742049 -59811.56278413
entropy T*S EENTRO = -0.00115407
eigenvalues EBANDS = -2577.66183923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89326755 eV
energy without entropy = -416.89211347 energy(sigma->0) = -416.89288285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6641
total energy-change (2. order) :-0.7911492E-03 (-0.7627366E-06)
number of electron 674.0000009 magnetization -0.0169991
augmentation part 200.2063559 magnetization -0.0135447
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.038878 electrons x Angstroem
Tr[quadrupol] -14358.315226
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction 0.681667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10727E-02 rms(broyden)= 0.10721E-02
rms(prec ) = 0.12291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
15.1182 12.2867 3.1429 2.7414 2.2540 1.6794 1.6794 1.6469 1.6469 1.0356
1.0356 1.0746 1.0746 0.8145 0.8145 0.8289 0.6049 0.6049 0.6176 0.4803
0.4803 0.4271 0.4271 0.1659 0.1695 0.1695 0.1777 0.1846 0.3717 0.3436
0.3436 0.2128 0.3157 0.3010 0.3010 0.2318 0.2774 0.2774 0.2656 0.2451
0.2451 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33394610
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403719.89051483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70507393
PAW double counting = 61433.04584940 -59811.39209874
entropy T*S EENTRO = -0.00115982
eigenvalues EBANDS = -2576.80875527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89405869 eV
energy without entropy = -416.89289887 energy(sigma->0) = -416.89367209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6324
total energy-change (2. order) :-0.5177606E-03 (-0.4423372E-06)
number of electron 674.0000009 magnetization -0.0212654
augmentation part 200.2063688 magnetization -0.0158380
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.036572 electrons x Angstroem
Tr[quadrupol] -14358.382568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 1.950670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19221E-02 rms(broyden)= 0.19218E-02
rms(prec ) = 0.25777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3645
15.3466 12.2231 3.5469 2.7310 2.2938 1.6670 1.6670 1.6819 1.6819 1.3427
1.0363 1.0363 0.9662 0.9662 0.8099 0.8099 0.6274 0.5938 0.5938 0.0861
0.5471 0.4535 0.4535 0.4469 0.3770 0.3770 0.1663 0.1707 0.1778 0.1841
0.3602 0.2126 0.3437 0.2317 0.3077 0.3077 0.2888 0.2802 0.2660 0.2725
0.2445 0.2480 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60295455
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.10702164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70520153
PAW double counting = 61432.92971445 -59811.27626180
entropy T*S EENTRO = -0.00115872
eigenvalues EBANDS = -2577.86160535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89457646 eV
energy without entropy = -416.89341773 energy(sigma->0) = -416.89419021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4795
total energy-change (2. order) :-0.3461136E-03 (-0.2574286E-06)
number of electron 674.0000009 magnetization -0.0194703
augmentation part 200.2063675 magnetization -0.0133911
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.034830 electrons x Angstroem
Tr[quadrupol] -14358.410569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.377331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18258E-02 rms(broyden)= 0.18255E-02
rms(prec ) = 0.24604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
15.4415 12.2146 4.1861 2.7036 1.6766 1.6766 2.2737 1.9397 1.4942 1.4942
1.0283 1.0283 1.0100 1.0100 0.8218 0.8218 0.6043 0.6043 0.6456 0.6133
0.4756 0.4756 0.1015 0.4449 0.3815 0.3815 0.3757 0.1663 0.1706 0.1778
0.1842 0.3344 0.3344 0.2122 0.3061 0.3061 0.2316 0.2866 0.2799 0.2663
0.2700 0.2446 0.2482 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.02961849
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.27528607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70550748
PAW double counting = 61432.86439359 -59811.21118280
entropy T*S EENTRO = -0.00115484
eigenvalues EBANDS = -2578.12041896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89492257 eV
energy without entropy = -416.89376773 energy(sigma->0) = -416.89453762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4053
total energy-change (2. order) :-0.1564960E-03 (-0.1276299E-06)
number of electron 674.0000009 magnetization -0.0093792
augmentation part 200.2063448 magnetization -0.0039715
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.034290 electrons x Angstroem
Tr[quadrupol] -14358.423891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.545091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11093E-02 rms(broyden)= 0.11088E-02
rms(prec ) = 0.12664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
11.1269 11.1269 4.1148 2.5974 1.6804 1.6804 2.0814 1.9223 1.4746 1.0229
0.8412 0.8412 0.8748 0.7417 0.7417 0.7324 0.6581 0.6581 0.5491 0.5491
0.0624 0.4541 0.3941 0.3941 0.3720 0.1663 0.1707 0.1773 0.1842 0.3436
0.3263 0.3106 0.2342 0.2934 0.2402 0.2498 0.2475 0.2661 0.2722 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19737959
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.40026294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70591917
PAW double counting = 61432.84603508 -59811.19313752
entropy T*S EENTRO = -0.00115383
eigenvalues EBANDS = -2578.16345915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89507906 eV
energy without entropy = -416.89392523 energy(sigma->0) = -416.89469445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6157
total energy-change (2. order) :-0.6016115E-04 (-0.2496071E-06)
number of electron 674.0000009 magnetization -0.0078473
augmentation part 200.2062899 magnetization -0.0044285
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.034285 electrons x Angstroem
Tr[quadrupol] -14358.427785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 2.544750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82139E-03 rms(broyden)= 0.82065E-03
rms(prec ) = 0.10053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
11.1575 11.1575 4.1123 2.5986 1.6920 1.6920 2.1657 1.9127 1.4760 0.8440
0.8440 1.0251 0.7498 0.7498 0.8656 0.7393 0.6584 0.6584 0.0398 0.5784
0.5784 0.4745 0.4745 0.3816 0.3816 0.1663 0.1707 0.1773 0.1842 0.3329
0.3329 0.3087 0.3078 0.2885 0.2341 0.2768 0.2711 0.2401 0.2614 0.2475
0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.19703927
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.58453703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70655807
PAW double counting = 61432.89239403 -59811.24025418
entropy T*S EENTRO = -0.00115239
eigenvalues EBANDS = -2577.97878753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89513923 eV
energy without entropy = -416.89398684 energy(sigma->0) = -416.89475510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.2772573E-04 (-0.1736581E-07)
number of electron 674.0000009 magnetization -0.0059767
augmentation part 200.2063164 magnetization -0.0029788
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.034364 electrons x Angstroem
Tr[quadrupol] -14358.426237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.550581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63376E-03 rms(broyden)= 0.63288E-03
rms(prec ) = 0.74699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
11.1708 11.1708 4.1069 1.6979 1.6979 2.5875 2.3533 1.9409 1.4700 0.8464
0.8464 1.0250 0.7730 0.7730 0.8883 0.8883 0.7046 0.6368 0.6368 0.0520
0.5500 0.5350 0.4697 0.1663 0.1708 0.1769 0.1843 0.3890 0.3749 0.3430
0.3328 0.3328 0.3092 0.3149 0.2338 0.2892 0.2405 0.2468 0.2498 0.2592
0.2711 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.20286993
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.56519181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70644108
PAW double counting = 61432.86278807 -59811.21022235
entropy T*S EENTRO = -0.00115246
eigenvalues EBANDS = -2578.00429993
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89516695 eV
energy without entropy = -416.89401449 energy(sigma->0) = -416.89478280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7042783E-04 (-0.3200269E-07)
number of electron 674.0000009 magnetization -0.0038672
augmentation part 200.2063657 magnetization -0.0014261
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.034730 electrons x Angstroem
Tr[quadrupol] -14358.419202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction 2.474146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79686E-03 rms(broyden)= 0.79615E-03
rms(prec ) = 0.10671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
11.1808 11.1808 4.1226 2.5883 2.4555 1.6772 1.6772 1.9580 1.5056 1.0499
1.0499 0.8975 0.8975 0.7695 0.7695 0.8696 0.7270 0.6443 0.6443 0.6398
0.0530 0.5118 0.4749 0.4749 0.3877 0.3716 0.3400 0.3400 0.1663 0.1707
0.1772 0.1840 0.3099 0.3147 0.2320 0.2883 0.2849 0.2768 0.2710 0.2382
0.2550 0.2476 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.12643369
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.55686825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70624592
PAW double counting = 61432.83463189 -59811.18172850
entropy T*S EENTRO = -0.00115005
eigenvalues EBANDS = -2577.93640261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89523738 eV
energy without entropy = -416.89408733 energy(sigma->0) = -416.89485403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3299
total energy-change (2. order) :-0.7148211E-04 (-0.4813060E-07)
number of electron 674.0000009 magnetization -0.0028759
augmentation part 200.2063733 magnetization -0.0011076
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.034887 electrons x Angstroem
Tr[quadrupol] -14358.411353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 2.381217 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48153E-03 rms(broyden)= 0.48036E-03
rms(prec ) = 0.60526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
11.1891 11.1891 4.2101 2.6509 2.5525 1.6683 1.6683 2.0179 1.5426 1.2797
1.2797 0.7802 0.7802 0.8555 0.8555 0.8778 0.7663 0.6774 0.6774 0.6689
0.6215 0.0576 0.5166 0.4730 0.3919 0.3836 0.1663 0.1709 0.1764 0.1841
0.3562 0.3342 0.3342 0.3111 0.3103 0.2293 0.2364 0.2884 0.2476 0.2524
0.2525 0.2752 0.2699 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.03350504
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.55775056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70614763
PAW double counting = 61432.79924136 -59811.14590183
entropy T*S EENTRO = -0.00114901
eigenvalues EBANDS = -2577.84300202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89530886 eV
energy without entropy = -416.89415985 energy(sigma->0) = -416.89492586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3647
total energy-change (2. order) :-0.1007985E-03 (-0.6761708E-07)
number of electron 674.0000009 magnetization -0.0021668
augmentation part 200.2063614 magnetization -0.0009060
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.035118 electrons x Angstroem
Tr[quadrupol] -14358.403208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction 2.292198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32828E-03 rms(broyden)= 0.32656E-03
rms(prec ) = 0.35534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1409
12.0655 4.1285 4.1285 2.7870 2.1657 2.1657 1.2579 1.2579 1.4342 1.4342
1.2059 0.7329 0.7329 0.8319 0.7209 0.7209 0.0426 0.6265 0.5990 0.5990
0.5332 0.4413 0.4413 0.4012 0.1663 0.1709 0.1838 0.3477 0.3477 0.3325
0.2133 0.3062 0.2995 0.2389 0.2792 0.2761 0.2665 0.2527 0.2490 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.94448582
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.56617946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70613223
PAW double counting = 61432.76867854 -59811.11496341
entropy T*S EENTRO = -0.00115108
eigenvalues EBANDS = -2577.74601283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89540966 eV
energy without entropy = -416.89425858 energy(sigma->0) = -416.89502597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.9135484E-04 (-0.3248373E-07)
number of electron 674.0000009 magnetization -0.0009350
augmentation part 200.2063795 magnetization 0.0000037
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.035468 electrons x Angstroem
Tr[quadrupol] -14358.394960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 2.209212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34145E-03 rms(broyden)= 0.33981E-03
rms(prec ) = 0.42293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
12.0862 4.2818 4.2818 2.9721 2.1130 2.1130 1.3773 1.3773 1.6146 1.2588
1.2588 0.7364 0.7364 0.8504 0.8504 0.6910 0.6910 0.6139 0.6139 0.0425
0.5530 0.4402 0.4402 0.4157 0.3712 0.3712 0.1663 0.1709 0.1840 0.1992
0.3388 0.3118 0.3118 0.2988 0.2387 0.2655 0.2548 0.2472 0.2500 0.2773
0.2749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.86149820
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.55118071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70597930
PAW double counting = 61432.79805198 -59811.14433928
entropy T*S EENTRO = -0.00114947
eigenvalues EBANDS = -2577.67796157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89550102 eV
energy without entropy = -416.89435154 energy(sigma->0) = -416.89511786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3341
total energy-change (2. order) :-0.7074778E-04 (-0.4506708E-07)
number of electron 674.0000009 magnetization 0.0012304
augmentation part 200.2063601 magnetization 0.0017305
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.035791 electrons x Angstroem
Tr[quadrupol] -14358.381503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 2.015762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30479E-03 rms(broyden)= 0.30296E-03
rms(prec ) = 0.40789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
12.1499 4.0671 4.0671 3.2192 2.0882 1.9266 1.9266 1.5775 1.5775 1.2191
1.2191 1.2088 0.7320 0.7320 0.8599 0.0418 0.6801 0.6801 0.6042 0.5850
0.5850 0.4632 0.4411 0.4411 0.4002 0.3664 0.3664 0.1663 0.1710 0.1839
0.1987 0.3391 0.3098 0.3081 0.2329 0.2762 0.2762 0.2782 0.2596 0.2402
0.2519 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.66804779
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.54980167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70595571
PAW double counting = 61432.83537154 -59811.18165016
entropy T*S EENTRO = -0.00115098
eigenvalues EBANDS = -2577.48594453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89557176 eV
energy without entropy = -416.89442078 energy(sigma->0) = -416.89518810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.5641327E-04 (-0.4492363E-07)
number of electron 674.0000009 magnetization -0.0009116
augmentation part 200.2063100 magnetization -0.0010088
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.035953 electrons x Angstroem
Tr[quadrupol] -14358.373867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.917640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19561E-03 rms(broyden)= 0.19273E-03
rms(prec ) = 0.25853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
12.2462 4.0670 4.0670 3.9665 2.1689 2.0187 2.0187 1.4670 1.4670 1.3396
1.3396 1.2061 0.7370 0.7370 0.8532 0.6883 0.6883 0.0417 0.6407 0.5811
0.5811 0.5138 0.5138 0.4283 0.4283 0.3994 0.3623 0.1663 0.1710 0.1839
0.1924 0.1995 0.3379 0.3257 0.3044 0.3006 0.2390 0.2776 0.2776 0.2737
0.2557 0.2481 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.56992573
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.55585879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70599859
PAW double counting = 61432.88165582 -59811.22803646
entropy T*S EENTRO = -0.00115152
eigenvalues EBANDS = -2577.38176207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89562818 eV
energy without entropy = -416.89447665 energy(sigma->0) = -416.89524434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2775
total energy-change (2. order) :-0.3705267E-04 (-0.2274762E-07)
number of electron 674.0000009 magnetization -0.0012756
augmentation part 200.2063177 magnetization -0.0009495
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.036056 electrons x Angstroem
Tr[quadrupol] -14358.367092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.815535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11819E-03 rms(broyden)= 0.11337E-03
rms(prec ) = 0.13100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1532
12.2652 4.5847 3.9573 3.9573 2.1859 2.0178 2.0178 1.5238 1.5238 1.3687
1.3687 1.2494 0.7369 0.7369 0.8525 0.6887 0.6887 0.6594 0.6594 0.6360
0.0431 0.5246 0.5131 0.4360 0.4360 0.3979 0.3782 0.1663 0.1711 0.1829
0.1848 0.1983 0.3555 0.3379 0.3237 0.3057 0.2348 0.3032 0.2648 0.2774
0.2742 0.2528 0.2517 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.46782036
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.54769766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70590836
PAW double counting = 61432.87927103 -59811.22575796
entropy T*S EENTRO = -0.00115180
eigenvalues EBANDS = -2577.28765809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89566523 eV
energy without entropy = -416.89451343 energy(sigma->0) = -416.89528130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2595
total energy-change (2. order) :-0.1942045E-04 (-0.1663630E-07)
number of electron 674.0000009 magnetization -0.0003591
augmentation part 200.2063227 magnetization 0.0000136
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.036137 electrons x Angstroem
Tr[quadrupol] -14358.360900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.711788 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13672E-03 rms(broyden)= 0.13258E-03
rms(prec ) = 0.16042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
12.0222 6.2117 4.1214 3.9569 2.1606 1.9739 1.9739 1.4881 1.2055 1.1308
1.1308 0.6982 0.6982 0.8111 0.6886 0.6886 0.6958 0.6267 0.0385 0.5415
0.5415 0.4551 0.4551 0.3815 0.3815 0.1663 0.1708 0.1787 0.3527 0.1993
0.3100 0.3063 0.3063 0.2381 0.2480 0.2544 0.2544 0.2631 0.2848 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36407346
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.54614556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70585802
PAW double counting = 61432.87723874 -59811.22377959
entropy T*S EENTRO = -0.00115131
eigenvalues EBANDS = -2577.18537894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89568465 eV
energy without entropy = -416.89453333 energy(sigma->0) = -416.89530088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2870
total energy-change (2. order) :-0.1958542E-04 (-0.2679623E-07)
number of electron 674.0000009 magnetization -0.0005607
augmentation part 200.2063227 magnetization -0.0004569
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.036364 electrons x Angstroem
Tr[quadrupol] -14358.304820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 0.637602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10725E-03 rms(broyden)= 0.10191E-03
rms(prec ) = 0.13836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2286
12.0263 6.8027 4.3919 3.8070 2.1795 1.8918 1.8918 1.4825 1.4825 1.2122
1.2122 0.7248 0.7248 0.8150 0.6783 0.6783 0.6799 0.0427 0.5931 0.5695
0.5340 0.5340 0.4367 0.4367 0.3809 0.3809 0.1663 0.1707 0.1767 0.1985
0.3499 0.2296 0.3057 0.3057 0.3056 0.2574 0.2574 0.2480 0.2516 0.2826
0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28988691
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.54801427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70583343
PAW double counting = 61432.88689848 -59811.23356123
entropy T*S EENTRO = -0.00115176
eigenvalues EBANDS = -2576.10919634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89570423 eV
energy without entropy = -416.89455247 energy(sigma->0) = -416.89532031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2860
total energy-change (2. order) :-0.1427167E-04 (-0.2407631E-07)
number of electron 674.0000009 magnetization -0.0004031
augmentation part 200.2063244 magnetization -0.0002904
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.036271 electrons x Angstroem
Tr[quadrupol] -14358.287551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 0.311305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18134E-03 rms(broyden)= 0.17822E-03
rms(prec ) = 0.25960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
12.0656 7.1442 4.3491 3.8874 2.2114 1.8360 1.8360 1.8349 1.3380 1.3380
1.1856 0.7435 0.7435 0.8527 0.6821 0.6821 0.7049 0.0376 0.6302 0.6302
0.5476 0.5476 0.4859 0.4382 0.4382 0.3767 0.3767 0.1663 0.1706 0.1764
0.1982 0.3477 0.2289 0.3055 0.3055 0.3002 0.2844 0.2480 0.2527 0.2574
0.2574 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96358998
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.54219345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70579130
PAW double counting = 61432.87973085 -59811.22632661
entropy T*S EENTRO = -0.00115249
eigenvalues EBANDS = -2575.78875862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89571851 eV
energy without entropy = -416.89456602 energy(sigma->0) = -416.89533434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.5246613E-05 (-0.7275016E-08)
number of electron 674.0000009 magnetization -0.0004031
augmentation part 200.2063244 magnetization -0.0002904
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.036279 electrons x Angstroem
Tr[quadrupol] -14358.282045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction 0.203129 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85541415
Ewald energy TEWEN = 353847.16296722
-Hartree energ DENC = -403720.54614272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70581158
PAW double counting = 61432.87581496 -59811.22240010
entropy T*S EENTRO = -0.00115231
eigenvalues EBANDS = -2575.67666985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89572375 eV
energy without entropy = -416.89457144 energy(sigma->0) = -416.89533965
--------------------------------------------------------------------------------------------------------
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 -73.9278 2 -73.9200 3 -73.9211 4 -73.9314 5 -73.9279
6 -73.9309 7 -73.9253 8 -73.9301 9 -73.9382 10 -73.9186
11 -73.9298 12 -73.9169 13 -73.9343 14 -73.9286 15 -73.9324
16 -73.9219 17 -74.4419 18 -74.4558 19 -74.4371 20 -74.4422
21 -74.4405 22 -74.4517 23 -74.4362 24 -74.4546 25 -74.4432
26 -74.4413 27 -74.4460 28 -74.4420 29 -74.4542 30 -74.4500
31 -74.4493 32 -74.4512 33 -74.4636 34 -74.4414 35 -74.4680
36 -74.4474 37 -74.4413 38 -74.4335 39 -74.4447 40 -74.4455
41 -74.4436 42 -74.4398 43 -74.4461 44 -74.4359 45 -74.4305
46 -74.4440 47 -74.4708 48 -74.4349 49 -73.9343 50 -73.9182
51 -73.9606 52 -73.9310 53 -73.9964 54 -73.8974 55 -73.9376
56 -73.9299 57 -73.9287 58 -73.9260 59 -73.9294 60 -73.9284
61 -73.9369 62 -73.9767 63 -73.9109 64 -73.9361 65 -40.7143
66 -39.4123 67 -39.5405 68 -40.0792 69 -76.5659 70 -76.3262
71 -76.7599 72 -75.8834 73 -94.9743
E-fermi : -0.2769 XC(G=0): -5.1287 alpha+bet : -5.3835
Fermi energy: -0.2769427435
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4349 1.00000
2 -21.0020 1.00000
3 -20.7896 1.00000
4 -20.0910 1.00000
5 -12.1714 1.00000
6 -9.8780 1.00000
7 -9.5724 1.00000
8 -8.6081 1.00000
9 -8.5126 1.00000
10 -8.0406 1.00000
11 -8.0370 1.00000
12 -8.0356 1.00000
13 -8.0343 1.00000
14 -8.0330 1.00000
15 -8.0281 1.00000
16 -7.4210 1.00000
17 -7.3555 1.00000
18 -7.1881 1.00000
19 -7.1073 1.00000
20 -7.1044 1.00000
21 -7.1008 1.00000
22 -6.9669 1.00000
23 -6.9631 1.00000
24 -6.9626 1.00000
25 -6.9568 1.00000
26 -6.9459 1.00000
27 -6.9445 1.00000
28 -6.9421 1.00000
29 -6.9396 1.00000
30 -6.9357 1.00000
31 -6.7486 1.00000
32 -6.5035 1.00000
33 -6.5010 1.00000
34 -6.5001 1.00000
35 -6.4038 1.00000
36 -6.2270 1.00000
37 -6.2020 1.00000
38 -6.2002 1.00000
39 -6.1966 1.00000
40 -6.1964 1.00000
41 -6.1936 1.00000
42 -6.1928 1.00000
43 -6.1899 1.00000
44 -6.1885 1.00000
45 -6.1877 1.00000
46 -6.1858 1.00000
47 -6.1826 1.00000
48 -6.1821 1.00000
49 -6.1785 1.00000
50 -6.1778 1.00000
51 -6.0984 1.00000
52 -6.0932 1.00000
53 -6.0917 1.00000
54 -6.0368 1.00000
55 -6.0342 1.00000
56 -6.0312 1.00000
57 -6.0290 1.00000
58 -6.0269 1.00000
59 -6.0243 1.00000
60 -5.8817 1.00000
61 -5.8410 1.00000
62 -5.8376 1.00000
63 -5.8343 1.00000
64 -5.8296 1.00000
65 -5.8261 1.00000
66 -5.7164 1.00000
67 -5.7133 1.00000
68 -5.7100 1.00000
69 -5.7083 1.00000
70 -5.7047 1.00000
71 -5.7040 1.00000
72 -5.4607 1.00000
73 -5.3650 1.00000
74 -5.3625 1.00000
75 -5.3599 1.00000
76 -5.3584 1.00000
77 -5.3577 1.00000
78 -5.3401 1.00000
79 -5.2688 1.00000
80 -5.2653 1.00000
81 -5.2288 1.00000
82 -5.2127 1.00000
83 -5.2078 1.00000
84 -5.1985 1.00000
85 -5.1965 1.00000
86 -5.1950 1.00000
87 -5.1829 1.00000
88 -5.1620 1.00000
89 -5.1588 1.00000
90 -5.1560 1.00000
91 -5.1554 1.00000
92 -5.1539 1.00000
93 -5.1357 1.00000
94 -4.7646 1.00000
95 -4.7596 1.00000
96 -4.7529 1.00000
97 -4.7446 1.00000
98 -4.7433 1.00000
99 -4.7396 1.00000
100 -4.6997 1.00000
101 -4.6976 1.00000
102 -4.6932 1.00000
103 -4.6908 1.00000
104 -4.6894 1.00000
105 -4.6867 1.00000
106 -4.6851 1.00000
107 -4.6840 1.00000
108 -4.6830 1.00000
109 -4.6816 1.00000
110 -4.6758 1.00000
111 -4.6591 1.00000
112 -4.5636 1.00000
113 -4.5588 1.00000
114 -4.5551 1.00000
115 -4.5531 1.00000
116 -4.5523 1.00000
117 -4.5489 1.00000
118 -4.3112 1.00000
119 -4.2852 1.00000
120 -4.2705 1.00000
121 -4.2685 1.00000
122 -4.2623 1.00000
123 -4.2556 1.00000
124 -4.2529 1.00000
125 -4.2493 1.00000
126 -4.2463 1.00000
127 -4.1832 1.00000
128 -4.1809 1.00000
129 -4.1731 1.00000
130 -4.1418 1.00000
131 -4.1356 1.00000
132 -4.1166 1.00000
133 -4.1057 1.00000
134 -4.1051 1.00000
135 -4.0982 1.00000
136 -4.0977 1.00000
137 -4.0649 1.00000
138 -3.9760 1.00000
139 -3.9617 1.00000
140 -3.9598 1.00000
141 -3.9563 1.00000
142 -3.9556 1.00000
143 -3.9503 1.00000
144 -3.9416 1.00000
145 -3.9413 1.00000
146 -3.9325 1.00000
147 -3.8516 1.00000
148 -3.8299 1.00000
149 -3.8280 1.00000
150 -3.7333 1.00000
151 -3.7300 1.00000
152 -3.7248 1.00000
153 -3.7233 1.00000
154 -3.7207 1.00000
155 -3.7157 1.00000
156 -3.6376 1.00000
157 -3.6319 1.00000
158 -3.6263 1.00000
159 -3.4904 1.00000
160 -3.4757 1.00000
161 -3.4737 1.00000
162 -3.4703 1.00000
163 -3.4692 1.00000
164 -3.4649 1.00000
165 -3.4401 1.00000
166 -3.3846 1.00000
167 -3.3689 1.00000
168 -3.3683 1.00000
169 -3.3591 1.00000
170 -3.3544 1.00000
171 -3.3523 1.00000
172 -3.3488 1.00000
173 -3.3171 1.00000
174 -3.3095 1.00000
175 -3.2953 1.00000
176 -3.2887 1.00000
177 -3.2825 1.00000
178 -3.2797 1.00000
179 -3.2780 1.00000
180 -3.2755 1.00000
181 -3.2733 1.00000
182 -3.2711 1.00000
183 -3.2707 1.00000
184 -3.2688 1.00000
185 -3.2653 1.00000
186 -3.2627 1.00000
187 -3.2592 1.00000
188 -3.2562 1.00000
189 -3.2539 1.00000
190 -3.2496 1.00000
191 -3.2480 1.00000
192 -3.2452 1.00000
193 -3.2300 1.00000
194 -3.1873 1.00000
195 -3.1429 1.00000
196 -3.1380 1.00000
197 -3.1338 1.00000
198 -3.1291 1.00000
199 -3.1262 1.00000
200 -3.1144 1.00000
201 -3.0976 1.00000
202 -3.0769 1.00000
203 -3.0701 1.00000
204 -3.0626 1.00000
205 -3.0550 1.00000
206 -3.0498 1.00000
207 -3.0092 1.00000
208 -2.9883 1.00000
209 -2.9799 1.00000
210 -2.9691 1.00000
211 -2.9661 1.00000
212 -2.9503 1.00000
213 -2.9445 1.00000
214 -2.9398 1.00000
215 -2.9285 1.00000
216 -2.8752 1.00000
217 -2.7218 1.00000
218 -2.5722 1.00000
219 -2.5715 1.00000
220 -2.5651 1.00000
221 -2.5619 1.00000
222 -2.5594 1.00000
223 -2.5576 1.00000
224 -2.5085 1.00000
225 -2.5067 1.00000
226 -2.5008 1.00000
227 -2.4996 1.00000
228 -2.4975 1.00000
229 -2.4902 1.00000
230 -2.4477 1.00000
231 -2.4415 1.00000
232 -2.4361 1.00000
233 -2.3876 1.00000
234 -2.3752 1.00000
235 -2.3682 1.00000
236 -2.3009 1.00000
237 -2.2975 1.00000
238 -2.2945 1.00000
239 -2.2907 1.00000
240 -2.2892 1.00000
241 -2.2846 1.00000
242 -2.2792 1.00000
243 -2.2129 1.00000
244 -2.2060 1.00000
245 -2.2036 1.00000
246 -2.1936 1.00000
247 -2.1404 1.00000
248 -2.0709 1.00000
249 -1.9261 1.00000
250 -1.9139 1.00000
251 -1.9096 1.00000
252 -1.9048 1.00000
253 -1.9033 1.00000
254 -1.8996 1.00000
255 -1.8657 1.00000
256 -1.8458 1.00000
257 -1.8299 1.00000
258 -1.8298 1.00000
259 -1.8219 1.00000
260 -1.8195 1.00000
261 -1.8179 1.00000
262 -1.8152 1.00000
263 -1.7926 1.00000
264 -1.7906 1.00000
265 -1.7867 1.00000
266 -1.7841 1.00000
267 -1.7832 1.00000
268 -1.7764 1.00000
269 -1.6206 1.00000
270 -1.6150 1.00000
271 -1.6109 1.00000
272 -1.6067 1.00000
273 -1.6027 1.00000
274 -1.6008 1.00000
275 -1.5596 1.00000
276 -1.5467 1.00000
277 -1.5436 1.00000
278 -1.5377 1.00000
279 -1.5347 1.00000
280 -1.5046 1.00000
281 -1.4992 1.00000
282 -1.4914 1.00000
283 -1.4891 1.00000
284 -1.4837 1.00000
285 -1.4738 1.00000
286 -1.4650 1.00000
287 -1.4548 1.00000
288 -1.3588 1.00000
289 -1.3397 1.00000
290 -1.3366 1.00000
291 -1.3316 1.00000
292 -1.3283 1.00000
293 -1.3213 1.00000
294 -1.3170 1.00000
295 -1.2226 1.00000
296 -1.2193 1.00000
297 -1.2151 1.00000
298 -1.0454 1.00000
299 -1.0318 1.00000
300 -1.0149 1.00000
301 -0.8180 1.00000
302 -0.8128 1.00000
303 -0.8101 1.00000
304 -0.8090 1.00000
305 -0.8058 1.00000
306 -0.8048 1.00000
307 -0.7455 1.00000
308 -0.7414 1.00000
309 -0.6701 1.00000
310 -0.6221 1.00000
311 -0.6175 1.00000
312 -0.6099 1.00000
313 -0.6075 1.00000
314 -0.5943 1.00000
315 -0.5579 1.00000
316 -0.4958 1.00000
317 -0.4870 1.00000
318 -0.4614 1.00000
319 -0.4097 1.00056
320 -0.4076 1.00069
321 -0.4059 1.00081
322 -0.3038 0.88939
323 -0.2896 0.70713
324 -0.2460 0.07191
325 -0.2449 0.06232
326 -0.2416 0.03743
327 -0.2392 0.02224
328 -0.2365 0.00749
329 -0.2340 -0.00345
330 -0.2309 -0.01491
331 -0.2298 -0.01804
332 -0.2290 -0.02044
333 -0.2214 -0.03311
334 -0.2199 -0.03426
335 -0.2125 -0.03487
336 -0.1767 -0.00785
337 -0.1755 -0.00730
338 -0.1722 -0.00581
339 -0.0380 -0.00000
340 -0.0193 -0.00000
341 -0.0068 -0.00000
342 -0.0001 -0.00000
343 0.0023 -0.00000
344 0.0034 -0.00000
345 0.0054 -0.00000
346 0.0120 -0.00000
347 0.0207 -0.00000
348 0.0236 -0.00000
349 0.0271 -0.00000
350 0.0289 -0.00000
351 0.0324 -0.00000
352 0.0342 -0.00000
353 0.1083 -0.00000
354 0.3083 -0.00000
355 0.3109 -0.00000
356 0.3125 -0.00000
357 0.3362 -0.00000
358 0.3367 -0.00000
359 0.3384 -0.00000
360 0.3973 -0.00000
361 0.6665 -0.00000
362 0.6796 -0.00000
363 0.7011 -0.00000
364 1.7902 0.00000
365 1.7913 0.00000
366 1.7926 0.00000
367 1.7932 0.00000
368 1.7940 0.00000
369 1.7953 0.00000
370 2.0079 0.00000
371 2.0718 0.00000
372 2.0985 0.00000
373 2.1078 0.00000
374 2.1139 0.00000
375 2.1185 0.00000
376 2.1307 0.00000
377 2.1533 0.00000
378 2.2246 0.00000
379 2.3114 0.00000
380 2.3241 0.00000
381 2.3265 0.00000
382 2.3327 0.00000
383 2.3362 0.00000
384 2.3851 0.00000
385 2.4565 0.00000
386 2.4623 0.00000
387 2.4723 0.00000
388 2.7900 0.00000
389 2.8018 0.00000
390 2.8134 0.00000
391 3.0057 0.00000
392 3.4035 0.00000
393 3.4283 0.00000
394 3.4431 0.00000
395 3.4602 0.00000
396 3.4875 0.00000
397 3.5191 0.00000
398 4.2696 0.00000
399 4.3968 0.00000
400 4.4071 0.00000
401 4.4280 0.00000
402 4.4620 0.00000
403 4.5051 0.00000
404 4.7202 0.00000
405 4.8813 0.00000
406 5.1488 0.00000
407 5.2142 0.00000
408 5.2615 0.00000
409 5.2958 0.00000
410 5.3185 0.00000
411 5.3476 0.00000
412 5.3531 0.00000
413 5.5848 0.00000
414 5.6109 0.00000
415 5.7435 0.00000
416 5.7563 0.00000
417 5.7890 0.00000
418 5.8390 0.00000
419 5.8567 0.00000
420 5.8818 0.00000
421 6.0747 0.00000
422 6.1456 0.00000
423 6.2594 0.00000
424 6.2816 0.00000
425 6.3372 0.00000
426 6.3672 0.00000
427 6.3947 0.00000
428 6.4398 0.00000
429 6.4857 0.00000
430 6.5461 0.00000
431 6.7588 0.00000
432 6.8335 0.00000
433 6.8417 0.00000
434 6.8679 0.00000
435 6.8849 0.00000
436 6.9636 0.00000
437 7.0381 0.00000
438 7.0760 0.00000
439 7.1121 0.00000
440 7.1241 0.00000
441 7.2228 0.00000
442 7.2699 0.00000
443 7.3203 0.00000
444 7.3626 0.00000
445 7.4146 0.00000
446 7.4380 0.00000
447 7.4708 0.00000
448 7.4940 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4349 1.00000
2 -21.0020 1.00000
3 -20.7895 1.00000
4 -20.0909 1.00000
5 -12.1713 1.00000
6 -9.6426 1.00000
7 -9.5643 1.00000
8 -8.9515 1.00000
9 -8.6080 1.00000
10 -8.3412 1.00000
11 -8.3395 1.00000
12 -8.2733 1.00000
13 -7.6384 1.00000
14 -7.4525 1.00000
15 -7.4498 1.00000
16 -7.3232 1.00000
17 -7.2474 1.00000
18 -7.1341 1.00000
19 -7.1209 1.00000
20 -7.1144 1.00000
21 -7.1070 1.00000
22 -7.0778 1.00000
23 -6.9363 1.00000
24 -6.9323 1.00000
25 -6.8795 1.00000
26 -6.7783 1.00000
27 -6.7771 1.00000
28 -6.7595 1.00000
29 -6.7398 1.00000
30 -6.7116 1.00000
31 -6.7086 1.00000
32 -6.6093 1.00000
33 -6.6031 1.00000
34 -6.5712 1.00000
35 -6.4960 1.00000
36 -6.4941 1.00000
37 -6.4836 1.00000
38 -6.4050 1.00000
39 -6.3871 1.00000
40 -6.3766 1.00000
41 -6.3745 1.00000
42 -6.3507 1.00000
43 -6.3470 1.00000
44 -6.2419 1.00000
45 -6.2356 1.00000
46 -6.2266 1.00000
47 -6.1891 1.00000
48 -6.1367 1.00000
49 -6.1288 1.00000
50 -6.0657 1.00000
51 -6.0633 1.00000
52 -6.0395 1.00000
53 -6.0348 1.00000
54 -6.0154 1.00000
55 -6.0116 1.00000
56 -6.0035 1.00000
57 -5.9883 1.00000
58 -5.9757 1.00000
59 -5.9726 1.00000
60 -5.9672 1.00000
61 -5.9610 1.00000
62 -5.9583 1.00000
63 -5.9540 1.00000
64 -5.8787 1.00000
65 -5.8760 1.00000
66 -5.8066 1.00000
67 -5.8029 1.00000
68 -5.7511 1.00000
69 -5.7169 1.00000
70 -5.7066 1.00000
71 -5.6339 1.00000
72 -5.6269 1.00000
73 -5.6169 1.00000
74 -5.6132 1.00000
75 -5.5490 1.00000
76 -5.5461 1.00000
77 -5.4556 1.00000
78 -5.4248 1.00000
79 -5.3962 1.00000
80 -5.3141 1.00000
81 -5.3016 1.00000
82 -5.2479 1.00000
83 -5.2451 1.00000
84 -5.1992 1.00000
85 -5.1870 1.00000
86 -5.1626 1.00000
87 -5.0975 1.00000
88 -5.0898 1.00000
89 -5.0740 1.00000
90 -5.0672 1.00000
91 -5.0314 1.00000
92 -5.0256 1.00000
93 -5.0054 1.00000
94 -4.9885 1.00000
95 -4.9616 1.00000
96 -4.9058 1.00000
97 -4.9016 1.00000
98 -4.8464 1.00000
99 -4.8399 1.00000
100 -4.8006 1.00000
101 -4.7958 1.00000
102 -4.7734 1.00000
103 -4.7681 1.00000
104 -4.7613 1.00000
105 -4.7261 1.00000
106 -4.7229 1.00000
107 -4.6484 1.00000
108 -4.6445 1.00000
109 -4.6184 1.00000
110 -4.6035 1.00000
111 -4.5813 1.00000
112 -4.5753 1.00000
113 -4.5283 1.00000
114 -4.5271 1.00000
115 -4.4922 1.00000
116 -4.3947 1.00000
117 -4.3897 1.00000
118 -4.3812 1.00000
119 -4.3516 1.00000
120 -4.3447 1.00000
121 -4.2884 1.00000
122 -4.2793 1.00000
123 -4.2090 1.00000
124 -4.1985 1.00000
125 -4.1864 1.00000
126 -4.1811 1.00000
127 -4.1587 1.00000
128 -4.1506 1.00000
129 -4.1148 1.00000
130 -4.0889 1.00000
131 -4.0824 1.00000
132 -4.0762 1.00000
133 -4.0698 1.00000
134 -4.0507 1.00000
135 -4.0230 1.00000
136 -4.0083 1.00000
137 -4.0028 1.00000
138 -3.9842 1.00000
139 -3.9696 1.00000
140 -3.9552 1.00000
141 -3.9523 1.00000
142 -3.9193 1.00000
143 -3.9011 1.00000
144 -3.8812 1.00000
145 -3.8372 1.00000
146 -3.7921 1.00000
147 -3.7889 1.00000
148 -3.7760 1.00000
149 -3.7741 1.00000
150 -3.7630 1.00000
151 -3.7579 1.00000
152 -3.7359 1.00000
153 -3.7030 1.00000
154 -3.6892 1.00000
155 -3.6758 1.00000
156 -3.6524 1.00000
157 -3.6461 1.00000
158 -3.6230 1.00000
159 -3.6122 1.00000
160 -3.5782 1.00000
161 -3.5699 1.00000
162 -3.5653 1.00000
163 -3.5609 1.00000
164 -3.5573 1.00000
165 -3.5514 1.00000
166 -3.5177 1.00000
167 -3.5102 1.00000
168 -3.5043 1.00000
169 -3.4598 1.00000
170 -3.4484 1.00000
171 -3.4423 1.00000
172 -3.4318 1.00000
173 -3.4165 1.00000
174 -3.4035 1.00000
175 -3.3999 1.00000
176 -3.3873 1.00000
177 -3.3775 1.00000
178 -3.3657 1.00000
179 -3.3627 1.00000
180 -3.3400 1.00000
181 -3.3122 1.00000
182 -3.2890 1.00000
183 -3.2784 1.00000
184 -3.2675 1.00000
185 -3.2537 1.00000
186 -3.2462 1.00000
187 -3.2455 1.00000
188 -3.2324 1.00000
189 -3.2153 1.00000
190 -3.2069 1.00000
191 -3.2013 1.00000
192 -3.1975 1.00000
193 -3.1923 1.00000
194 -3.1712 1.00000
195 -3.1677 1.00000
196 -3.1574 1.00000
197 -3.1369 1.00000
198 -3.1006 1.00000
199 -3.0810 1.00000
200 -3.0281 1.00000
201 -3.0025 1.00000
202 -2.9707 1.00000
203 -2.9572 1.00000
204 -2.9162 1.00000
205 -2.9059 1.00000
206 -2.8969 1.00000
207 -2.8850 1.00000
208 -2.8629 1.00000
209 -2.8393 1.00000
210 -2.7883 1.00000
211 -2.7829 1.00000
212 -2.7807 1.00000
213 -2.7730 1.00000
214 -2.7551 1.00000
215 -2.6299 1.00000
216 -2.6240 1.00000
217 -2.6140 1.00000
218 -2.6077 1.00000
219 -2.5889 1.00000
220 -2.5667 1.00000
221 -2.4640 1.00000
222 -2.4509 1.00000
223 -2.4470 1.00000
224 -2.4460 1.00000
225 -2.4408 1.00000
226 -2.4357 1.00000
227 -2.4328 1.00000
228 -2.4259 1.00000
229 -2.4090 1.00000
230 -2.4079 1.00000
231 -2.3983 1.00000
232 -2.3689 1.00000
233 -2.3533 1.00000
234 -2.3471 1.00000
235 -2.3307 1.00000
236 -2.3269 1.00000
237 -2.2564 1.00000
238 -2.2420 1.00000
239 -2.2287 1.00000
240 -2.2228 1.00000
241 -2.2159 1.00000
242 -2.1831 1.00000
243 -2.1722 1.00000
244 -2.1362 1.00000
245 -2.0909 1.00000
246 -2.0591 1.00000
247 -2.0341 1.00000
248 -2.0079 1.00000
249 -1.9968 1.00000
250 -1.9855 1.00000
251 -1.9680 1.00000
252 -1.9593 1.00000
253 -1.8777 1.00000
254 -1.8696 1.00000
255 -1.8530 1.00000
256 -1.8229 1.00000
257 -1.7795 1.00000
258 -1.7765 1.00000
259 -1.6899 1.00000
260 -1.6731 1.00000
261 -1.6690 1.00000
262 -1.6463 1.00000
263 -1.6430 1.00000
264 -1.6285 1.00000
265 -1.6256 1.00000
266 -1.5815 1.00000
267 -1.5701 1.00000
268 -1.5010 1.00000
269 -1.4837 1.00000
270 -1.4651 1.00000
271 -1.4604 1.00000
272 -1.4580 1.00000
273 -1.4443 1.00000
274 -1.4122 1.00000
275 -1.4007 1.00000
276 -1.3854 1.00000
277 -1.3799 1.00000
278 -1.3759 1.00000
279 -1.3714 1.00000
280 -1.3621 1.00000
281 -1.3401 1.00000
282 -1.3332 1.00000
283 -1.3241 1.00000
284 -1.2913 1.00000
285 -1.2790 1.00000
286 -1.2549 1.00000
287 -1.2459 1.00000
288 -1.2227 1.00000
289 -1.2118 1.00000
290 -1.1737 1.00000
291 -1.1690 1.00000
292 -1.1282 1.00000
293 -1.1104 1.00000
294 -1.1089 1.00000
295 -1.1062 1.00000
296 -1.0957 1.00000
297 -1.0705 1.00000
298 -0.9494 1.00000
299 -0.9434 1.00000
300 -0.9105 1.00000
301 -0.8943 1.00000
302 -0.8862 1.00000
303 -0.8802 1.00000
304 -0.8565 1.00000
305 -0.8338 1.00000
306 -0.8233 1.00000
307 -0.7777 1.00000
308 -0.7679 1.00000
309 -0.7506 1.00000
310 -0.7189 1.00000
311 -0.7052 1.00000
312 -0.7023 1.00000
313 -0.6949 1.00000
314 -0.6527 1.00000
315 -0.6412 1.00000
316 -0.6372 1.00000
317 -0.5945 1.00000
318 -0.5901 1.00000
319 -0.5805 1.00000
320 -0.5737 1.00000
321 -0.5251 1.00000
322 -0.5182 1.00000
323 -0.4875 1.00000
324 -0.4850 1.00000
325 -0.4652 1.00000
326 -0.4613 1.00000
327 -0.4579 1.00000
328 -0.4429 1.00001
329 -0.4408 1.00002
330 -0.4113 1.00048
331 -0.4046 1.00091
332 -0.3954 1.00203
333 -0.3938 1.00233
334 -0.3896 1.00326
335 -0.3765 1.00822
336 -0.3671 1.01434
337 -0.2868 0.66302
338 -0.2690 0.36667
339 -0.2642 0.29138
340 -0.2604 0.23630
341 -0.2112 -0.03437
342 -0.2066 -0.03150
343 -0.2008 -0.02658
344 -0.1933 -0.01973
345 -0.1906 -0.01741
346 -0.1874 -0.01479
347 -0.1618 -0.00266
348 -0.1589 -0.00210
349 -0.0366 -0.00000
350 -0.0088 -0.00000
351 0.0013 -0.00000
352 0.0265 -0.00000
353 0.0300 -0.00000
354 0.0574 -0.00000
355 0.0620 -0.00000
356 0.0729 -0.00000
357 0.2653 -0.00000
358 0.3795 -0.00000
359 0.4005 -0.00000
360 0.4021 -0.00000
361 0.5020 -0.00000
362 0.5320 -0.00000
363 0.5826 -0.00000
364 0.5895 -0.00000
365 0.6411 -0.00000
366 1.2137 0.00000
367 1.3362 0.00000
368 1.3445 0.00000
369 1.4304 0.00000
370 1.5087 0.00000
371 1.6064 0.00000
372 1.6419 0.00000
373 1.7086 0.00000
374 1.7110 0.00000
375 1.8197 0.00000
376 1.8655 0.00000
377 2.0297 0.00000
378 2.0472 0.00000
379 2.2107 0.00000
380 2.2316 0.00000
381 2.6384 0.00000
382 2.6961 0.00000
383 2.7191 0.00000
384 2.7507 0.00000
385 2.8778 0.00000
386 2.9728 0.00000
387 3.1223 0.00000
388 3.2527 0.00000
389 3.2576 0.00000
390 3.2945 0.00000
391 3.3104 0.00000
392 3.7064 0.00000
393 3.7440 0.00000
394 3.8889 0.00000
395 3.9467 0.00000
396 3.9861 0.00000
397 4.0307 0.00000
398 4.0483 0.00000
399 4.1778 0.00000
400 4.2001 0.00000
401 4.6215 0.00000
402 4.9795 0.00000
403 4.9868 0.00000
404 5.0453 0.00000
405 5.0898 0.00000
406 5.1799 0.00000
407 5.2638 0.00000
408 5.3423 0.00000
409 5.3836 0.00000
410 5.3990 0.00000
411 5.4337 0.00000
412 5.4941 0.00000
413 5.6136 0.00000
414 5.6813 0.00000
415 5.7483 0.00000
416 5.8192 0.00000
417 5.8443 0.00000
418 5.8748 0.00000
419 5.9062 0.00000
420 5.9182 0.00000
421 5.9240 0.00000
422 5.9388 0.00000
423 5.9652 0.00000
424 5.9931 0.00000
425 6.0225 0.00000
426 6.0733 0.00000
427 6.2206 0.00000
428 6.2810 0.00000
429 6.4015 0.00000
430 6.4747 0.00000
431 6.5202 0.00000
432 6.5726 0.00000
433 6.6263 0.00000
434 6.6736 0.00000
435 6.6906 0.00000
436 6.7206 0.00000
437 6.7412 0.00000
438 6.7715 0.00000
439 6.8163 0.00000
440 6.8847 0.00000
441 6.9047 0.00000
442 6.9388 0.00000
443 6.9726 0.00000
444 7.0577 0.00000
445 7.1216 0.00000
446 7.2045 0.00000
447 7.2729 0.00000
448 7.4755 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4349 1.00000
2 -21.0020 1.00000
3 -20.7895 1.00000
4 -20.0910 1.00000
5 -12.1713 1.00000
6 -9.6425 1.00000
7 -9.5643 1.00000
8 -8.9511 1.00000
9 -8.6085 1.00000
10 -8.3415 1.00000
11 -8.3391 1.00000
12 -8.2734 1.00000
13 -7.6380 1.00000
14 -7.4523 1.00000
15 -7.4505 1.00000
16 -7.3227 1.00000
17 -7.2508 1.00000
18 -7.1350 1.00000
19 -7.1206 1.00000
20 -7.1128 1.00000
21 -7.1080 1.00000
22 -7.0721 1.00000
23 -6.9363 1.00000
24 -6.9341 1.00000
25 -6.8793 1.00000
26 -6.7801 1.00000
27 -6.7770 1.00000
28 -6.7575 1.00000
29 -6.7378 1.00000
30 -6.7116 1.00000
31 -6.7100 1.00000
32 -6.6109 1.00000
33 -6.6029 1.00000
34 -6.5708 1.00000
35 -6.4953 1.00000
36 -6.4940 1.00000
37 -6.4840 1.00000
38 -6.4054 1.00000
39 -6.3858 1.00000
40 -6.3755 1.00000
41 -6.3752 1.00000
42 -6.3497 1.00000
43 -6.3474 1.00000
44 -6.2413 1.00000
45 -6.2359 1.00000
46 -6.2216 1.00000
47 -6.1818 1.00000
48 -6.1421 1.00000
49 -6.1291 1.00000
50 -6.0695 1.00000
51 -6.0654 1.00000
52 -6.0453 1.00000
53 -6.0363 1.00000
54 -6.0199 1.00000
55 -6.0113 1.00000
56 -5.9961 1.00000
57 -5.9862 1.00000
58 -5.9768 1.00000
59 -5.9740 1.00000
60 -5.9701 1.00000
61 -5.9599 1.00000
62 -5.9577 1.00000
63 -5.9547 1.00000
64 -5.8844 1.00000
65 -5.8762 1.00000
66 -5.8073 1.00000
67 -5.8041 1.00000
68 -5.7429 1.00000
69 -5.7226 1.00000
70 -5.7057 1.00000
71 -5.6377 1.00000
72 -5.6271 1.00000
73 -5.6175 1.00000
74 -5.6147 1.00000
75 -5.5496 1.00000
76 -5.5457 1.00000
77 -5.4708 1.00000
78 -5.4257 1.00000
79 -5.3874 1.00000
80 -5.3089 1.00000
81 -5.2923 1.00000
82 -5.2468 1.00000
83 -5.2432 1.00000
84 -5.1973 1.00000
85 -5.1951 1.00000
86 -5.1596 1.00000
87 -5.0974 1.00000
88 -5.0908 1.00000
89 -5.0712 1.00000
90 -5.0641 1.00000
91 -5.0283 1.00000
92 -5.0243 1.00000
93 -5.0037 1.00000
94 -4.9967 1.00000
95 -4.9575 1.00000
96 -4.9044 1.00000
97 -4.9007 1.00000
98 -4.8453 1.00000
99 -4.8397 1.00000
100 -4.7997 1.00000
101 -4.7967 1.00000
102 -4.7753 1.00000
103 -4.7645 1.00000
104 -4.7623 1.00000
105 -4.7248 1.00000
106 -4.7218 1.00000
107 -4.6492 1.00000
108 -4.6430 1.00000
109 -4.6124 1.00000
110 -4.6107 1.00000
111 -4.5805 1.00000
112 -4.5719 1.00000
113 -4.5291 1.00000
114 -4.5257 1.00000
115 -4.4936 1.00000
116 -4.3941 1.00000
117 -4.3900 1.00000
118 -4.3849 1.00000
119 -4.3520 1.00000
120 -4.3469 1.00000
121 -4.2883 1.00000
122 -4.2766 1.00000
123 -4.2150 1.00000
124 -4.1962 1.00000
125 -4.1877 1.00000
126 -4.1869 1.00000
127 -4.1687 1.00000
128 -4.1514 1.00000
129 -4.1024 1.00000
130 -4.0922 1.00000
131 -4.0818 1.00000
132 -4.0768 1.00000
133 -4.0743 1.00000
134 -4.0516 1.00000
135 -4.0266 1.00000
136 -4.0092 1.00000
137 -4.0014 1.00000
138 -3.9855 1.00000
139 -3.9626 1.00000
140 -3.9535 1.00000
141 -3.9488 1.00000
142 -3.9126 1.00000
143 -3.9060 1.00000
144 -3.8767 1.00000
145 -3.8426 1.00000
146 -3.7927 1.00000
147 -3.7848 1.00000
148 -3.7777 1.00000
149 -3.7744 1.00000
150 -3.7668 1.00000
151 -3.7600 1.00000
152 -3.7348 1.00000
153 -3.7082 1.00000
154 -3.6889 1.00000
155 -3.6782 1.00000
156 -3.6477 1.00000
157 -3.6446 1.00000
158 -3.6233 1.00000
159 -3.6131 1.00000
160 -3.5782 1.00000
161 -3.5690 1.00000
162 -3.5648 1.00000
163 -3.5606 1.00000
164 -3.5518 1.00000
165 -3.5471 1.00000
166 -3.5153 1.00000
167 -3.5047 1.00000
168 -3.5031 1.00000
169 -3.4623 1.00000
170 -3.4485 1.00000
171 -3.4412 1.00000
172 -3.4318 1.00000
173 -3.4079 1.00000
174 -3.4017 1.00000
175 -3.3960 1.00000
176 -3.3815 1.00000
177 -3.3726 1.00000
178 -3.3668 1.00000
179 -3.3611 1.00000
180 -3.3307 1.00000
181 -3.3123 1.00000
182 -3.2831 1.00000
183 -3.2795 1.00000
184 -3.2645 1.00000
185 -3.2601 1.00000
186 -3.2474 1.00000
187 -3.2450 1.00000
188 -3.2272 1.00000
189 -3.2173 1.00000
190 -3.2102 1.00000
191 -3.2046 1.00000
192 -3.2030 1.00000
193 -3.1930 1.00000
194 -3.1725 1.00000
195 -3.1677 1.00000
196 -3.1601 1.00000
197 -3.1498 1.00000
198 -3.1068 1.00000
199 -3.0985 1.00000
200 -3.0171 1.00000
201 -2.9993 1.00000
202 -2.9841 1.00000
203 -2.9564 1.00000
204 -2.9122 1.00000
205 -2.9070 1.00000
206 -2.8954 1.00000
207 -2.8902 1.00000
208 -2.8634 1.00000
209 -2.8414 1.00000
210 -2.7899 1.00000
211 -2.7846 1.00000
212 -2.7827 1.00000
213 -2.7752 1.00000
214 -2.7397 1.00000
215 -2.6320 1.00000
216 -2.6210 1.00000
217 -2.6129 1.00000
218 -2.6055 1.00000
219 -2.6024 1.00000
220 -2.5638 1.00000
221 -2.4683 1.00000
222 -2.4526 1.00000
223 -2.4495 1.00000
224 -2.4439 1.00000
225 -2.4402 1.00000
226 -2.4375 1.00000
227 -2.4290 1.00000
228 -2.4256 1.00000
229 -2.4237 1.00000
230 -2.4068 1.00000
231 -2.3864 1.00000
232 -2.3695 1.00000
233 -2.3618 1.00000
234 -2.3418 1.00000
235 -2.3323 1.00000
236 -2.3161 1.00000
237 -2.2618 1.00000
238 -2.2377 1.00000
239 -2.2332 1.00000
240 -2.2298 1.00000
241 -2.2200 1.00000
242 -2.1815 1.00000
243 -2.1656 1.00000
244 -2.1316 1.00000
245 -2.0704 1.00000
246 -2.0578 1.00000
247 -2.0322 1.00000
248 -2.0151 1.00000
249 -2.0017 1.00000
250 -1.9861 1.00000
251 -1.9667 1.00000
252 -1.9592 1.00000
253 -1.8808 1.00000
254 -1.8707 1.00000
255 -1.8530 1.00000
256 -1.8401 1.00000
257 -1.7790 1.00000
258 -1.7752 1.00000
259 -1.6915 1.00000
260 -1.6726 1.00000
261 -1.6710 1.00000
262 -1.6459 1.00000
263 -1.6389 1.00000
264 -1.6288 1.00000
265 -1.6257 1.00000
266 -1.5821 1.00000
267 -1.5655 1.00000
268 -1.4999 1.00000
269 -1.4820 1.00000
270 -1.4636 1.00000
271 -1.4605 1.00000
272 -1.4522 1.00000
273 -1.4413 1.00000
274 -1.4162 1.00000
275 -1.4019 1.00000
276 -1.3865 1.00000
277 -1.3788 1.00000
278 -1.3768 1.00000
279 -1.3727 1.00000
280 -1.3596 1.00000
281 -1.3397 1.00000
282 -1.3341 1.00000
283 -1.3179 1.00000
284 -1.3033 1.00000
285 -1.2771 1.00000
286 -1.2575 1.00000
287 -1.2469 1.00000
288 -1.2261 1.00000
289 -1.2160 1.00000
290 -1.1744 1.00000
291 -1.1688 1.00000
292 -1.1292 1.00000
293 -1.1121 1.00000
294 -1.1096 1.00000
295 -1.1006 1.00000
296 -1.0962 1.00000
297 -1.0700 1.00000
298 -0.9483 1.00000
299 -0.9430 1.00000
300 -0.9111 1.00000
301 -0.8948 1.00000
302 -0.8868 1.00000
303 -0.8812 1.00000
304 -0.8373 1.00000
305 -0.8324 1.00000
306 -0.8275 1.00000
307 -0.7774 1.00000
308 -0.7678 1.00000
309 -0.7531 1.00000
310 -0.7205 1.00000
311 -0.7073 1.00000
312 -0.7031 1.00000
313 -0.6854 1.00000
314 -0.6530 1.00000
315 -0.6410 1.00000
316 -0.6372 1.00000
317 -0.5964 1.00000
318 -0.5863 1.00000
319 -0.5845 1.00000
320 -0.5698 1.00000
321 -0.5269 1.00000
322 -0.5205 1.00000
323 -0.4904 1.00000
324 -0.4837 1.00000
325 -0.4638 1.00000
326 -0.4604 1.00000
327 -0.4557 1.00000
328 -0.4441 1.00001
329 -0.4398 1.00002
330 -0.4112 1.00049
331 -0.4030 1.00105
332 -0.3988 1.00152
333 -0.3930 1.00248
334 -0.3900 1.00315
335 -0.3810 1.00611
336 -0.3644 1.01647
337 -0.2904 0.71913
338 -0.2709 0.39882
339 -0.2655 0.31214
340 -0.2601 0.23236
341 -0.2130 -0.03504
342 -0.2070 -0.03179
343 -0.2011 -0.02686
344 -0.1959 -0.02209
345 -0.1936 -0.02006
346 -0.1872 -0.01463
347 -0.1612 -0.00254
348 -0.1588 -0.00209
349 -0.0396 -0.00000
350 -0.0048 -0.00000
351 0.0021 -0.00000
352 0.0307 -0.00000
353 0.0333 -0.00000
354 0.0595 -0.00000
355 0.0637 -0.00000
356 0.0735 -0.00000
357 0.2658 -0.00000
358 0.3799 -0.00000
359 0.4007 -0.00000
360 0.4027 -0.00000
361 0.4981 -0.00000
362 0.5345 -0.00000
363 0.5821 -0.00000
364 0.5940 -0.00000
365 0.6460 -0.00000
366 1.2129 0.00000
367 1.3358 0.00000
368 1.3421 0.00000
369 1.4333 0.00000
370 1.5054 0.00000
371 1.6051 0.00000
372 1.6467 0.00000
373 1.7086 0.00000
374 1.7095 0.00000
375 1.8159 0.00000
376 1.8699 0.00000
377 2.0312 0.00000
378 2.0412 0.00000
379 2.2084 0.00000
380 2.2261 0.00000
381 2.6421 0.00000
382 2.6827 0.00000
383 2.7210 0.00000
384 2.7394 0.00000
385 2.9259 0.00000
386 2.9882 0.00000
387 3.0382 0.00000
388 3.2540 0.00000
389 3.2576 0.00000
390 3.3106 0.00000
391 3.3242 0.00000
392 3.6929 0.00000
393 3.7569 0.00000
394 3.8916 0.00000
395 3.9246 0.00000
396 3.9928 0.00000
397 4.0345 0.00000
398 4.0678 0.00000
399 4.1771 0.00000
400 4.2044 0.00000
401 4.6669 0.00000
402 4.9689 0.00000
403 4.9828 0.00000
404 4.9922 0.00000
405 5.1246 0.00000
406 5.1958 0.00000
407 5.2609 0.00000
408 5.3041 0.00000
409 5.3846 0.00000
410 5.4017 0.00000
411 5.4171 0.00000
412 5.4856 0.00000
413 5.6509 0.00000
414 5.6749 0.00000
415 5.6965 0.00000
416 5.8092 0.00000
417 5.8642 0.00000
418 5.8859 0.00000
419 5.9086 0.00000
420 5.9212 0.00000
421 5.9240 0.00000
422 5.9321 0.00000
423 5.9856 0.00000
424 6.0174 0.00000
425 6.0369 0.00000
426 6.1222 0.00000
427 6.2052 0.00000
428 6.2700 0.00000
429 6.4158 0.00000
430 6.4779 0.00000
431 6.4995 0.00000
432 6.5477 0.00000
433 6.6300 0.00000
434 6.6666 0.00000
435 6.6984 0.00000
436 6.7166 0.00000
437 6.7448 0.00000
438 6.7906 0.00000
439 6.8003 0.00000
440 6.8632 0.00000
441 6.8881 0.00000
442 6.9603 0.00000
443 7.0171 0.00000
444 7.0368 0.00000
445 7.1089 0.00000
446 7.1377 0.00000
447 7.1936 0.00000
448 7.2709 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4348 1.00000
2 -21.0020 1.00000
3 -20.7895 1.00000
4 -20.0909 1.00000
5 -12.1712 1.00000
6 -9.6433 1.00000
7 -9.5638 1.00000
8 -8.9519 1.00000
9 -8.6073 1.00000
10 -8.3414 1.00000
11 -8.3392 1.00000
12 -8.2731 1.00000
13 -7.6380 1.00000
14 -7.4514 1.00000
15 -7.4488 1.00000
16 -7.3263 1.00000
17 -7.2473 1.00000
18 -7.1361 1.00000
19 -7.1206 1.00000
20 -7.1181 1.00000
21 -7.1067 1.00000
22 -7.0768 1.00000
23 -6.9349 1.00000
24 -6.9318 1.00000
25 -6.8793 1.00000
26 -6.7805 1.00000
27 -6.7774 1.00000
28 -6.7591 1.00000
29 -6.7352 1.00000
30 -6.7091 1.00000
31 -6.7084 1.00000
32 -6.6106 1.00000
33 -6.6070 1.00000
34 -6.5692 1.00000
35 -6.4967 1.00000
36 -6.4945 1.00000
37 -6.4826 1.00000
38 -6.4047 1.00000
39 -6.3868 1.00000
40 -6.3781 1.00000
41 -6.3736 1.00000
42 -6.3505 1.00000
43 -6.3480 1.00000
44 -6.2416 1.00000
45 -6.2386 1.00000
46 -6.2220 1.00000
47 -6.1811 1.00000
48 -6.1440 1.00000
49 -6.1269 1.00000
50 -6.0626 1.00000
51 -6.0614 1.00000
52 -6.0454 1.00000
53 -6.0331 1.00000
54 -6.0202 1.00000
55 -6.0120 1.00000
56 -5.9923 1.00000
57 -5.9876 1.00000
58 -5.9761 1.00000
59 -5.9718 1.00000
60 -5.9712 1.00000
61 -5.9592 1.00000
62 -5.9583 1.00000
63 -5.9556 1.00000
64 -5.8834 1.00000
65 -5.8768 1.00000
66 -5.8076 1.00000
67 -5.8037 1.00000
68 -5.7437 1.00000
69 -5.7233 1.00000
70 -5.7060 1.00000
71 -5.6362 1.00000
72 -5.6263 1.00000
73 -5.6174 1.00000
74 -5.6144 1.00000
75 -5.5514 1.00000
76 -5.5487 1.00000
77 -5.4693 1.00000
78 -5.4225 1.00000
79 -5.3906 1.00000
80 -5.3116 1.00000
81 -5.2888 1.00000
82 -5.2478 1.00000
83 -5.2399 1.00000
84 -5.1961 1.00000
85 -5.1920 1.00000
86 -5.1654 1.00000
87 -5.0965 1.00000
88 -5.0867 1.00000
89 -5.0755 1.00000
90 -5.0637 1.00000
91 -5.0317 1.00000
92 -5.0273 1.00000
93 -5.0007 1.00000
94 -4.9941 1.00000
95 -4.9661 1.00000
96 -4.9062 1.00000
97 -4.8992 1.00000
98 -4.8452 1.00000
99 -4.8371 1.00000
100 -4.7999 1.00000
101 -4.7939 1.00000
102 -4.7719 1.00000
103 -4.7650 1.00000
104 -4.7629 1.00000
105 -4.7303 1.00000
106 -4.7265 1.00000
107 -4.6479 1.00000
108 -4.6428 1.00000
109 -4.6184 1.00000
110 -4.6111 1.00000
111 -4.5799 1.00000
112 -4.5699 1.00000
113 -4.5284 1.00000
114 -4.5273 1.00000
115 -4.4911 1.00000
116 -4.3999 1.00000
117 -4.3920 1.00000
118 -4.3874 1.00000
119 -4.3500 1.00000
120 -4.3436 1.00000
121 -4.2793 1.00000
122 -4.2704 1.00000
123 -4.2125 1.00000
124 -4.2002 1.00000
125 -4.1895 1.00000
126 -4.1789 1.00000
127 -4.1531 1.00000
128 -4.1474 1.00000
129 -4.1203 1.00000
130 -4.0816 1.00000
131 -4.0774 1.00000
132 -4.0762 1.00000
133 -4.0637 1.00000
134 -4.0510 1.00000
135 -4.0240 1.00000
136 -4.0076 1.00000
137 -4.0035 1.00000
138 -3.9946 1.00000
139 -3.9694 1.00000
140 -3.9630 1.00000
141 -3.9578 1.00000
142 -3.9271 1.00000
143 -3.8927 1.00000
144 -3.8749 1.00000
145 -3.8338 1.00000
146 -3.7876 1.00000
147 -3.7808 1.00000
148 -3.7778 1.00000
149 -3.7702 1.00000
150 -3.7660 1.00000
151 -3.7589 1.00000
152 -3.7347 1.00000
153 -3.6962 1.00000
154 -3.6887 1.00000
155 -3.6750 1.00000
156 -3.6567 1.00000
157 -3.6539 1.00000
158 -3.6182 1.00000
159 -3.6103 1.00000
160 -3.5839 1.00000
161 -3.5801 1.00000
162 -3.5749 1.00000
163 -3.5658 1.00000
164 -3.5598 1.00000
165 -3.5535 1.00000
166 -3.5310 1.00000
167 -3.5234 1.00000
168 -3.5045 1.00000
169 -3.4582 1.00000
170 -3.4531 1.00000
171 -3.4430 1.00000
172 -3.4294 1.00000
173 -3.4159 1.00000
174 -3.4093 1.00000
175 -3.4012 1.00000
176 -3.3960 1.00000
177 -3.3760 1.00000
178 -3.3705 1.00000
179 -3.3641 1.00000
180 -3.3444 1.00000
181 -3.3121 1.00000
182 -3.2915 1.00000
183 -3.2840 1.00000
184 -3.2610 1.00000
185 -3.2527 1.00000
186 -3.2478 1.00000
187 -3.2454 1.00000
188 -3.2100 1.00000
189 -3.2079 1.00000
190 -3.2058 1.00000
191 -3.1964 1.00000
192 -3.1891 1.00000
193 -3.1792 1.00000
194 -3.1767 1.00000
195 -3.1648 1.00000
196 -3.1584 1.00000
197 -3.1334 1.00000
198 -3.0999 1.00000
199 -3.0771 1.00000
200 -3.0204 1.00000
201 -3.0001 1.00000
202 -2.9936 1.00000
203 -2.9488 1.00000
204 -2.9123 1.00000
205 -2.9093 1.00000
206 -2.8935 1.00000
207 -2.8927 1.00000
208 -2.8640 1.00000
209 -2.8367 1.00000
210 -2.7932 1.00000
211 -2.7881 1.00000
212 -2.7805 1.00000
213 -2.7768 1.00000
214 -2.7440 1.00000
215 -2.6325 1.00000
216 -2.6219 1.00000
217 -2.6124 1.00000
218 -2.6065 1.00000
219 -2.5979 1.00000
220 -2.5637 1.00000
221 -2.4685 1.00000
222 -2.4524 1.00000
223 -2.4496 1.00000
224 -2.4469 1.00000
225 -2.4405 1.00000
226 -2.4356 1.00000
227 -2.4328 1.00000
228 -2.4251 1.00000
229 -2.4210 1.00000
230 -2.4124 1.00000
231 -2.3913 1.00000
232 -2.3704 1.00000
233 -2.3577 1.00000
234 -2.3352 1.00000
235 -2.3301 1.00000
236 -2.3152 1.00000
237 -2.2688 1.00000
238 -2.2435 1.00000
239 -2.2390 1.00000
240 -2.2240 1.00000
241 -2.2054 1.00000
242 -2.1810 1.00000
243 -2.1611 1.00000
244 -2.1383 1.00000
245 -2.0710 1.00000
246 -2.0599 1.00000
247 -2.0289 1.00000
248 -2.0208 1.00000
249 -1.9877 1.00000
250 -1.9800 1.00000
251 -1.9744 1.00000
252 -1.9584 1.00000
253 -1.8771 1.00000
254 -1.8726 1.00000
255 -1.8514 1.00000
256 -1.8404 1.00000
257 -1.7767 1.00000
258 -1.7744 1.00000
259 -1.6853 1.00000
260 -1.6788 1.00000
261 -1.6759 1.00000
262 -1.6465 1.00000
263 -1.6427 1.00000
264 -1.6273 1.00000
265 -1.6213 1.00000
266 -1.5827 1.00000
267 -1.5682 1.00000
268 -1.4971 1.00000
269 -1.4796 1.00000
270 -1.4684 1.00000
271 -1.4614 1.00000
272 -1.4570 1.00000
273 -1.4494 1.00000
274 -1.4070 1.00000
275 -1.4040 1.00000
276 -1.3890 1.00000
277 -1.3782 1.00000
278 -1.3766 1.00000
279 -1.3693 1.00000
280 -1.3627 1.00000
281 -1.3382 1.00000
282 -1.3308 1.00000
283 -1.3241 1.00000
284 -1.3007 1.00000
285 -1.2777 1.00000
286 -1.2617 1.00000
287 -1.2454 1.00000
288 -1.2260 1.00000
289 -1.2056 1.00000
290 -1.1722 1.00000
291 -1.1682 1.00000
292 -1.1246 1.00000
293 -1.1129 1.00000
294 -1.1077 1.00000
295 -1.1024 1.00000
296 -1.0952 1.00000
297 -1.0779 1.00000
298 -0.9489 1.00000
299 -0.9416 1.00000
300 -0.9178 1.00000
301 -0.8990 1.00000
302 -0.8879 1.00000
303 -0.8824 1.00000
304 -0.8441 1.00000
305 -0.8362 1.00000
306 -0.8225 1.00000
307 -0.7797 1.00000
308 -0.7691 1.00000
309 -0.7483 1.00000
310 -0.7210 1.00000
311 -0.7053 1.00000
312 -0.7039 1.00000
313 -0.6864 1.00000
314 -0.6534 1.00000
315 -0.6405 1.00000
316 -0.6374 1.00000
317 -0.5933 1.00000
318 -0.5880 1.00000
319 -0.5816 1.00000
320 -0.5758 1.00000
321 -0.5295 1.00000
322 -0.5208 1.00000
323 -0.4880 1.00000
324 -0.4851 1.00000
325 -0.4665 1.00000
326 -0.4625 1.00000
327 -0.4578 1.00000
328 -0.4481 1.00001
329 -0.4402 1.00002
330 -0.4089 1.00061
331 -0.4046 1.00091
332 -0.3954 1.00204
333 -0.3928 1.00252
334 -0.3801 1.00650
335 -0.3738 1.00972
336 -0.3614 1.01903
337 -0.2800 0.55209
338 -0.2649 0.30240
339 -0.2621 0.26134
340 -0.2546 0.16047
341 -0.2080 -0.03251
342 -0.2025 -0.02814
343 -0.1949 -0.02121
344 -0.1923 -0.01884
345 -0.1896 -0.01658
346 -0.1878 -0.01510
347 -0.1609 -0.00249
348 -0.1589 -0.00211
349 -0.0269 -0.00000
350 -0.0097 -0.00000
351 0.0016 -0.00000
352 0.0219 -0.00000
353 0.0227 -0.00000
354 0.0545 -0.00000
355 0.0569 -0.00000
356 0.0729 -0.00000
357 0.2646 -0.00000
358 0.3842 -0.00000
359 0.4008 -0.00000
360 0.4014 -0.00000
361 0.4977 -0.00000
362 0.5276 -0.00000
363 0.5825 -0.00000
364 0.5903 -0.00000
365 0.6466 -0.00000
366 1.2135 0.00000
367 1.3390 0.00000
368 1.3454 0.00000
369 1.4280 0.00000
370 1.4888 0.00000
371 1.6086 0.00000
372 1.6473 0.00000
373 1.7078 0.00000
374 1.7097 0.00000
375 1.8184 0.00000
376 1.8850 0.00000
377 2.0318 0.00000
378 2.0361 0.00000
379 2.2141 0.00000
380 2.2209 0.00000
381 2.6401 0.00000
382 2.6972 0.00000
383 2.7188 0.00000
384 2.7417 0.00000
385 2.8842 0.00000
386 2.9698 0.00000
387 3.0905 0.00000
388 3.2534 0.00000
389 3.2609 0.00000
390 3.2792 0.00000
391 3.3239 0.00000
392 3.7163 0.00000
393 3.7454 0.00000
394 3.8803 0.00000
395 3.9353 0.00000
396 3.9850 0.00000
397 4.0328 0.00000
398 4.0412 0.00000
399 4.1804 0.00000
400 4.2068 0.00000
401 4.6632 0.00000
402 4.9614 0.00000
403 4.9779 0.00000
404 4.9950 0.00000
405 5.0942 0.00000
406 5.2043 0.00000
407 5.2991 0.00000
408 5.3179 0.00000
409 5.3867 0.00000
410 5.3969 0.00000
411 5.4311 0.00000
412 5.5782 0.00000
413 5.6123 0.00000
414 5.6887 0.00000
415 5.6996 0.00000
416 5.7917 0.00000
417 5.8446 0.00000
418 5.8713 0.00000
419 5.9141 0.00000
420 5.9220 0.00000
421 5.9249 0.00000
422 5.9354 0.00000
423 5.9549 0.00000
424 5.9791 0.00000
425 6.0112 0.00000
426 6.1229 0.00000
427 6.2228 0.00000
428 6.2405 0.00000
429 6.4285 0.00000
430 6.4742 0.00000
431 6.5081 0.00000
432 6.5976 0.00000
433 6.6328 0.00000
434 6.6795 0.00000
435 6.7059 0.00000
436 6.7192 0.00000
437 6.7420 0.00000
438 6.7671 0.00000
439 6.7925 0.00000
440 6.8529 0.00000
441 6.8716 0.00000
442 6.9043 0.00000
443 6.9836 0.00000
444 7.0264 0.00000
445 7.0451 0.00000
446 7.1694 0.00000
447 7.2371 0.00000
448 7.3090 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4349 1.00000
2 -21.0021 1.00000
3 -20.7896 1.00000
4 -20.0910 1.00000
5 -12.1713 1.00000
6 -9.5782 1.00000
7 -9.1717 1.00000
8 -9.1640 1.00000
9 -9.1610 1.00000
10 -8.6072 1.00000
11 -7.8379 1.00000
12 -7.8277 1.00000
13 -7.8210 1.00000
14 -7.4697 1.00000
15 -7.4680 1.00000
16 -7.4658 1.00000
17 -7.1999 1.00000
18 -7.0053 1.00000
19 -6.9986 1.00000
20 -6.9944 1.00000
21 -6.9888 1.00000
22 -6.9876 1.00000
23 -6.9863 1.00000
24 -6.7906 1.00000
25 -6.7252 1.00000
26 -6.7061 1.00000
27 -6.6988 1.00000
28 -6.6947 1.00000
29 -6.6931 1.00000
30 -6.6629 1.00000
31 -6.6360 1.00000
32 -6.6329 1.00000
33 -6.6309 1.00000
34 -6.6289 1.00000
35 -6.6258 1.00000
36 -6.6247 1.00000
37 -6.4938 1.00000
38 -6.4907 1.00000
39 -6.4838 1.00000
40 -6.4822 1.00000
41 -6.4783 1.00000
42 -6.4753 1.00000
43 -6.4340 1.00000
44 -6.4316 1.00000
45 -6.4254 1.00000
46 -6.3951 1.00000
47 -6.1888 1.00000
48 -6.1879 1.00000
49 -6.1846 1.00000
50 -6.1835 1.00000
51 -6.1812 1.00000
52 -6.1801 1.00000
53 -6.0654 1.00000
54 -6.0588 1.00000
55 -6.0562 1.00000
56 -6.0115 1.00000
57 -5.9918 1.00000
58 -5.9892 1.00000
59 -5.9851 1.00000
60 -5.9828 1.00000
61 -5.9811 1.00000
62 -5.7327 1.00000
63 -5.7070 1.00000
64 -5.7031 1.00000
65 -5.6885 1.00000
66 -5.6871 1.00000
67 -5.6830 1.00000
68 -5.6807 1.00000
69 -5.6792 1.00000
70 -5.6709 1.00000
71 -5.6538 1.00000
72 -5.6438 1.00000
73 -5.6401 1.00000
74 -5.5690 1.00000
75 -5.5512 1.00000
76 -5.5446 1.00000
77 -5.5396 1.00000
78 -5.5377 1.00000
79 -5.5345 1.00000
80 -5.4493 1.00000
81 -5.4183 1.00000
82 -5.4153 1.00000
83 -5.3488 1.00000
84 -5.2018 1.00000
85 -5.1986 1.00000
86 -5.1887 1.00000
87 -5.0772 1.00000
88 -5.0704 1.00000
89 -5.0679 1.00000
90 -5.0641 1.00000
91 -5.0625 1.00000
92 -5.0533 1.00000
93 -5.0424 1.00000
94 -5.0405 1.00000
95 -5.0349 1.00000
96 -5.0292 1.00000
97 -5.0077 1.00000
98 -4.9215 1.00000
99 -4.9195 1.00000
100 -4.9172 1.00000
101 -4.8125 1.00000
102 -4.7350 1.00000
103 -4.7311 1.00000
104 -4.7199 1.00000
105 -4.7156 1.00000
106 -4.7132 1.00000
107 -4.7064 1.00000
108 -4.6960 1.00000
109 -4.5767 1.00000
110 -4.5724 1.00000
111 -4.5698 1.00000
112 -4.4573 1.00000
113 -4.4544 1.00000
114 -4.4478 1.00000
115 -4.3668 1.00000
116 -4.3536 1.00000
117 -4.3493 1.00000
118 -4.3439 1.00000
119 -4.3391 1.00000
120 -4.3365 1.00000
121 -4.3326 1.00000
122 -4.3290 1.00000
123 -4.3246 1.00000
124 -4.3216 1.00000
125 -4.3198 1.00000
126 -4.3072 1.00000
127 -4.1525 1.00000
128 -4.0660 1.00000
129 -4.0474 1.00000
130 -4.0438 1.00000
131 -4.0302 1.00000
132 -4.0142 1.00000
133 -4.0107 1.00000
134 -4.0089 1.00000
135 -4.0023 1.00000
136 -3.9605 1.00000
137 -3.9576 1.00000
138 -3.9413 1.00000
139 -3.8869 1.00000
140 -3.8828 1.00000
141 -3.8793 1.00000
142 -3.8702 1.00000
143 -3.8626 1.00000
144 -3.8563 1.00000
145 -3.8415 1.00000
146 -3.7879 1.00000
147 -3.7729 1.00000
148 -3.7688 1.00000
149 -3.7605 1.00000
150 -3.7595 1.00000
151 -3.7568 1.00000
152 -3.7487 1.00000
153 -3.7393 1.00000
154 -3.7314 1.00000
155 -3.7051 1.00000
156 -3.6966 1.00000
157 -3.6878 1.00000
158 -3.6802 1.00000
159 -3.6740 1.00000
160 -3.6549 1.00000
161 -3.6304 1.00000
162 -3.6195 1.00000
163 -3.6093 1.00000
164 -3.5716 1.00000
165 -3.5599 1.00000
166 -3.5516 1.00000
167 -3.4886 1.00000
168 -3.4834 1.00000
169 -3.4820 1.00000
170 -3.4782 1.00000
171 -3.4721 1.00000
172 -3.4682 1.00000
173 -3.4610 1.00000
174 -3.4587 1.00000
175 -3.4580 1.00000
176 -3.4391 1.00000
177 -3.4282 1.00000
178 -3.4184 1.00000
179 -3.3925 1.00000
180 -3.3859 1.00000
181 -3.3788 1.00000
182 -3.3572 1.00000
183 -3.3374 1.00000
184 -3.3300 1.00000
185 -3.3221 1.00000
186 -3.3056 1.00000
187 -3.2978 1.00000
188 -3.2689 1.00000
189 -3.2314 1.00000
190 -3.2049 1.00000
191 -3.1838 1.00000
192 -3.1621 1.00000
193 -3.1574 1.00000
194 -3.1497 1.00000
195 -3.1455 1.00000
196 -3.1303 1.00000
197 -3.0587 1.00000
198 -3.0403 1.00000
199 -3.0315 1.00000
200 -3.0242 1.00000
201 -3.0177 1.00000
202 -2.9794 1.00000
203 -2.9677 1.00000
204 -2.9619 1.00000
205 -2.9114 1.00000
206 -2.8806 1.00000
207 -2.8769 1.00000
208 -2.8563 1.00000
209 -2.8524 1.00000
210 -2.7575 1.00000
211 -2.7441 1.00000
212 -2.7320 1.00000
213 -2.4929 1.00000
214 -2.4827 1.00000
215 -2.4742 1.00000
216 -2.4168 1.00000
217 -2.4043 1.00000
218 -2.3962 1.00000
219 -2.3914 1.00000
220 -2.3894 1.00000
221 -2.3881 1.00000
222 -2.3683 1.00000
223 -2.3589 1.00000
224 -2.3529 1.00000
225 -2.3480 1.00000
226 -2.3055 1.00000
227 -2.3024 1.00000
228 -2.2880 1.00000
229 -2.2764 1.00000
230 -2.2503 1.00000
231 -2.2494 1.00000
232 -2.2392 1.00000
233 -2.2354 1.00000
234 -2.2311 1.00000
235 -2.2269 1.00000
236 -2.2142 1.00000
237 -2.1987 1.00000
238 -2.1940 1.00000
239 -2.1244 1.00000
240 -2.1194 1.00000
241 -2.1138 1.00000
242 -2.1100 1.00000
243 -2.1007 1.00000
244 -2.0992 1.00000
245 -2.0822 1.00000
246 -2.0593 1.00000
247 -1.9992 1.00000
248 -1.9778 1.00000
249 -1.9748 1.00000
250 -1.9702 1.00000
251 -1.9634 1.00000
252 -1.9525 1.00000
253 -1.9459 1.00000
254 -1.9415 1.00000
255 -1.9304 1.00000
256 -1.9177 1.00000
257 -1.9138 1.00000
258 -1.8792 1.00000
259 -1.8755 1.00000
260 -1.8719 1.00000
261 -1.8385 1.00000
262 -1.6501 1.00000
263 -1.6355 1.00000
264 -1.5736 1.00000
265 -1.5352 1.00000
266 -1.5237 1.00000
267 -1.5162 1.00000
268 -1.4744 1.00000
269 -1.4718 1.00000
270 -1.4665 1.00000
271 -1.4621 1.00000
272 -1.4614 1.00000
273 -1.4425 1.00000
274 -1.3645 1.00000
275 -1.3602 1.00000
276 -1.3470 1.00000
277 -1.2637 1.00000
278 -1.2591 1.00000
279 -1.2566 1.00000
280 -1.2527 1.00000
281 -1.2502 1.00000
282 -1.2484 1.00000
283 -1.2366 1.00000
284 -1.2233 1.00000
285 -1.1959 1.00000
286 -1.1290 1.00000
287 -1.1215 1.00000
288 -1.1050 1.00000
289 -1.0999 1.00000
290 -1.0964 1.00000
291 -1.0923 1.00000
292 -1.0907 1.00000
293 -1.0837 1.00000
294 -1.0806 1.00000
295 -1.0765 1.00000
296 -1.0699 1.00000
297 -1.0573 1.00000
298 -1.0544 1.00000
299 -1.0490 1.00000
300 -1.0421 1.00000
301 -0.9866 1.00000
302 -0.9817 1.00000
303 -0.9421 1.00000
304 -0.8864 1.00000
305 -0.8040 1.00000
306 -0.7972 1.00000
307 -0.7948 1.00000
308 -0.7886 1.00000
309 -0.7823 1.00000
310 -0.7726 1.00000
311 -0.6867 1.00000
312 -0.6832 1.00000
313 -0.6793 1.00000
314 -0.6115 1.00000
315 -0.6078 1.00000
316 -0.6047 1.00000
317 -0.6044 1.00000
318 -0.5988 1.00000
319 -0.5874 1.00000
320 -0.5751 1.00000
321 -0.5685 1.00000
322 -0.5623 1.00000
323 -0.5156 1.00000
324 -0.5055 1.00000
325 -0.5052 1.00000
326 -0.5016 1.00000
327 -0.4989 1.00000
328 -0.4978 1.00000
329 -0.4602 1.00000
330 -0.4555 1.00000
331 -0.4533 1.00000
332 -0.4489 1.00001
333 -0.4453 1.00001
334 -0.4445 1.00001
335 -0.4382 1.00003
336 -0.4351 1.00004
337 -0.4326 1.00005
338 -0.4283 1.00008
339 -0.4228 1.00015
340 -0.4097 1.00056
341 -0.4028 1.00107
342 -0.3850 1.00460
343 -0.3417 1.03476
344 -0.1661 -0.00374
345 -0.1631 -0.00297
346 -0.1579 -0.00193
347 -0.1545 -0.00145
348 -0.1487 -0.00086
349 -0.1430 -0.00050
350 -0.1123 -0.00002
351 -0.1071 -0.00001
352 -0.1047 -0.00001
353 0.1771 -0.00000
354 0.1788 -0.00000
355 0.1852 -0.00000
356 0.1880 -0.00000
357 0.1909 -0.00000
358 0.1937 -0.00000
359 0.4053 -0.00000
360 0.4088 -0.00000
361 0.4153 -0.00000
362 0.4181 -0.00000
363 0.4207 -0.00000
364 0.4231 -0.00000
365 0.5275 -0.00000
366 0.5419 -0.00000
367 0.5675 -0.00000
368 0.9437 -0.00000
369 0.9662 -0.00000
370 1.0434 -0.00000
371 1.4239 0.00000
372 1.4451 0.00000
373 1.4627 0.00000
374 1.4659 0.00000
375 1.4861 0.00000
376 1.5401 0.00000
377 2.4608 0.00000
378 2.5074 0.00000
379 2.5609 0.00000
380 2.6034 0.00000
381 2.6472 0.00000
382 2.7072 0.00000
383 2.9873 0.00000
384 3.0278 0.00000
385 3.0327 0.00000
386 3.0753 0.00000
387 3.4957 0.00000
388 3.5054 0.00000
389 3.5147 0.00000
390 3.6889 0.00000
391 3.7245 0.00000
392 3.7447 0.00000
393 3.7585 0.00000
394 3.7808 0.00000
395 3.8086 0.00000
396 3.9635 0.00000
397 3.9731 0.00000
398 4.0031 0.00000
399 4.3681 0.00000
400 4.3741 0.00000
401 4.3990 0.00000
402 4.6263 0.00000
403 4.6313 0.00000
404 4.6772 0.00000
405 4.6884 0.00000
406 5.0683 0.00000
407 5.1717 0.00000
408 5.2354 0.00000
409 5.3220 0.00000
410 5.3803 0.00000
411 5.4422 0.00000
412 5.5477 0.00000
413 5.6622 0.00000
414 5.7266 0.00000
415 5.7467 0.00000
416 5.7760 0.00000
417 5.7971 0.00000
418 5.8252 0.00000
419 5.9011 0.00000
420 5.9615 0.00000
421 5.9896 0.00000
422 6.1056 0.00000
423 6.1876 0.00000
424 6.2330 0.00000
425 6.3112 0.00000
426 6.3206 0.00000
427 6.3461 0.00000
428 6.3972 0.00000
429 6.4171 0.00000
430 6.4312 0.00000
431 6.4528 0.00000
432 6.5186 0.00000
433 6.5461 0.00000
434 6.5814 0.00000
435 6.5890 0.00000
436 6.6292 0.00000
437 6.7504 0.00000
438 6.7944 0.00000
439 6.8660 0.00000
440 6.9399 0.00000
441 6.9534 0.00000
442 6.9782 0.00000
443 7.2461 0.00000
444 7.3097 0.00000
445 7.4026 0.00000
446 7.4658 0.00000
447 7.4974 0.00000
448 7.6035 0.00000
Fermi energy: -0.2769427435
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4349 1.00000
2 -21.0020 1.00000
3 -20.7896 1.00000
4 -20.0910 1.00000
5 -12.1714 1.00000
6 -9.8780 1.00000
7 -9.5724 1.00000
8 -8.6081 1.00000
9 -8.5126 1.00000
10 -8.0405 1.00000
11 -8.0370 1.00000
12 -8.0356 1.00000
13 -8.0343 1.00000
14 -8.0330 1.00000
15 -8.0281 1.00000
16 -7.4209 1.00000
17 -7.3555 1.00000
18 -7.1881 1.00000
19 -7.1073 1.00000
20 -7.1044 1.00000
21 -7.1008 1.00000
22 -6.9669 1.00000
23 -6.9631 1.00000
24 -6.9626 1.00000
25 -6.9568 1.00000
26 -6.9459 1.00000
27 -6.9445 1.00000
28 -6.9421 1.00000
29 -6.9396 1.00000
30 -6.9357 1.00000
31 -6.7486 1.00000
32 -6.5035 1.00000
33 -6.5010 1.00000
34 -6.5001 1.00000
35 -6.4038 1.00000
36 -6.2270 1.00000
37 -6.2020 1.00000
38 -6.2002 1.00000
39 -6.1966 1.00000
40 -6.1964 1.00000
41 -6.1936 1.00000
42 -6.1928 1.00000
43 -6.1899 1.00000
44 -6.1885 1.00000
45 -6.1877 1.00000
46 -6.1858 1.00000
47 -6.1826 1.00000
48 -6.1821 1.00000
49 -6.1785 1.00000
50 -6.1778 1.00000
51 -6.0984 1.00000
52 -6.0932 1.00000
53 -6.0917 1.00000
54 -6.0368 1.00000
55 -6.0342 1.00000
56 -6.0312 1.00000
57 -6.0290 1.00000
58 -6.0269 1.00000
59 -6.0243 1.00000
60 -5.8817 1.00000
61 -5.8410 1.00000
62 -5.8376 1.00000
63 -5.8343 1.00000
64 -5.8296 1.00000
65 -5.8261 1.00000
66 -5.7164 1.00000
67 -5.7133 1.00000
68 -5.7100 1.00000
69 -5.7083 1.00000
70 -5.7047 1.00000
71 -5.7040 1.00000
72 -5.4607 1.00000
73 -5.3650 1.00000
74 -5.3625 1.00000
75 -5.3599 1.00000
76 -5.3584 1.00000
77 -5.3577 1.00000
78 -5.3401 1.00000
79 -5.2688 1.00000
80 -5.2653 1.00000
81 -5.2288 1.00000
82 -5.2127 1.00000
83 -5.2078 1.00000
84 -5.1985 1.00000
85 -5.1965 1.00000
86 -5.1950 1.00000
87 -5.1829 1.00000
88 -5.1620 1.00000
89 -5.1588 1.00000
90 -5.1560 1.00000
91 -5.1554 1.00000
92 -5.1539 1.00000
93 -5.1357 1.00000
94 -4.7646 1.00000
95 -4.7596 1.00000
96 -4.7529 1.00000
97 -4.7446 1.00000
98 -4.7433 1.00000
99 -4.7396 1.00000
100 -4.6997 1.00000
101 -4.6976 1.00000
102 -4.6932 1.00000
103 -4.6908 1.00000
104 -4.6894 1.00000
105 -4.6867 1.00000
106 -4.6851 1.00000
107 -4.6840 1.00000
108 -4.6830 1.00000
109 -4.6816 1.00000
110 -4.6758 1.00000
111 -4.6591 1.00000
112 -4.5637 1.00000
113 -4.5588 1.00000
114 -4.5551 1.00000
115 -4.5531 1.00000
116 -4.5523 1.00000
117 -4.5489 1.00000
118 -4.3112 1.00000
119 -4.2852 1.00000
120 -4.2705 1.00000
121 -4.2685 1.00000
122 -4.2623 1.00000
123 -4.2556 1.00000
124 -4.2530 1.00000
125 -4.2493 1.00000
126 -4.2463 1.00000
127 -4.1832 1.00000
128 -4.1809 1.00000
129 -4.1731 1.00000
130 -4.1418 1.00000
131 -4.1356 1.00000
132 -4.1167 1.00000
133 -4.1057 1.00000
134 -4.1051 1.00000
135 -4.0982 1.00000
136 -4.0977 1.00000
137 -4.0649 1.00000
138 -3.9760 1.00000
139 -3.9617 1.00000
140 -3.9598 1.00000
141 -3.9563 1.00000
142 -3.9556 1.00000
143 -3.9503 1.00000
144 -3.9416 1.00000
145 -3.9413 1.00000
146 -3.9325 1.00000
147 -3.8516 1.00000
148 -3.8299 1.00000
149 -3.8280 1.00000
150 -3.7333 1.00000
151 -3.7300 1.00000
152 -3.7248 1.00000
153 -3.7233 1.00000
154 -3.7207 1.00000
155 -3.7157 1.00000
156 -3.6376 1.00000
157 -3.6319 1.00000
158 -3.6263 1.00000
159 -3.4904 1.00000
160 -3.4757 1.00000
161 -3.4737 1.00000
162 -3.4703 1.00000
163 -3.4692 1.00000
164 -3.4649 1.00000
165 -3.4401 1.00000
166 -3.3846 1.00000
167 -3.3689 1.00000
168 -3.3683 1.00000
169 -3.3591 1.00000
170 -3.3544 1.00000
171 -3.3523 1.00000
172 -3.3488 1.00000
173 -3.3171 1.00000
174 -3.3095 1.00000
175 -3.2953 1.00000
176 -3.2887 1.00000
177 -3.2825 1.00000
178 -3.2797 1.00000
179 -3.2780 1.00000
180 -3.2755 1.00000
181 -3.2733 1.00000
182 -3.2711 1.00000
183 -3.2707 1.00000
184 -3.2688 1.00000
185 -3.2653 1.00000
186 -3.2627 1.00000
187 -3.2592 1.00000
188 -3.2562 1.00000
189 -3.2539 1.00000
190 -3.2496 1.00000
191 -3.2480 1.00000
192 -3.2452 1.00000
193 -3.2300 1.00000
194 -3.1873 1.00000
195 -3.1429 1.00000
196 -3.1380 1.00000
197 -3.1338 1.00000
198 -3.1291 1.00000
199 -3.1262 1.00000
200 -3.1144 1.00000
201 -3.0976 1.00000
202 -3.0769 1.00000
203 -3.0701 1.00000
204 -3.0626 1.00000
205 -3.0550 1.00000
206 -3.0498 1.00000
207 -3.0092 1.00000
208 -2.9883 1.00000
209 -2.9799 1.00000
210 -2.9692 1.00000
211 -2.9661 1.00000
212 -2.9503 1.00000
213 -2.9445 1.00000
214 -2.9398 1.00000
215 -2.9285 1.00000
216 -2.8752 1.00000
217 -2.7219 1.00000
218 -2.5722 1.00000
219 -2.5715 1.00000
220 -2.5651 1.00000
221 -2.5620 1.00000
222 -2.5595 1.00000
223 -2.5576 1.00000
224 -2.5085 1.00000
225 -2.5067 1.00000
226 -2.5008 1.00000
227 -2.4996 1.00000
228 -2.4975 1.00000
229 -2.4902 1.00000
230 -2.4477 1.00000
231 -2.4415 1.00000
232 -2.4361 1.00000
233 -2.3876 1.00000
234 -2.3752 1.00000
235 -2.3682 1.00000
236 -2.3009 1.00000
237 -2.2976 1.00000
238 -2.2945 1.00000
239 -2.2907 1.00000
240 -2.2892 1.00000
241 -2.2846 1.00000
242 -2.2792 1.00000
243 -2.2129 1.00000
244 -2.2060 1.00000
245 -2.2036 1.00000
246 -2.1936 1.00000
247 -2.1404 1.00000
248 -2.0710 1.00000
249 -1.9261 1.00000
250 -1.9139 1.00000
251 -1.9096 1.00000
252 -1.9048 1.00000
253 -1.9033 1.00000
254 -1.8997 1.00000
255 -1.8657 1.00000
256 -1.8458 1.00000
257 -1.8299 1.00000
258 -1.8298 1.00000
259 -1.8219 1.00000
260 -1.8195 1.00000
261 -1.8179 1.00000
262 -1.8152 1.00000
263 -1.7926 1.00000
264 -1.7906 1.00000
265 -1.7867 1.00000
266 -1.7841 1.00000
267 -1.7832 1.00000
268 -1.7764 1.00000
269 -1.6206 1.00000
270 -1.6150 1.00000
271 -1.6109 1.00000
272 -1.6067 1.00000
273 -1.6027 1.00000
274 -1.6008 1.00000
275 -1.5596 1.00000
276 -1.5467 1.00000
277 -1.5436 1.00000
278 -1.5377 1.00000
279 -1.5347 1.00000
280 -1.5046 1.00000
281 -1.4992 1.00000
282 -1.4914 1.00000
283 -1.4891 1.00000
284 -1.4837 1.00000
285 -1.4738 1.00000
286 -1.4651 1.00000
287 -1.4548 1.00000
288 -1.3588 1.00000
289 -1.3397 1.00000
290 -1.3366 1.00000
291 -1.3317 1.00000
292 -1.3283 1.00000
293 -1.3213 1.00000
294 -1.3170 1.00000
295 -1.2226 1.00000
296 -1.2193 1.00000
297 -1.2151 1.00000
298 -1.0454 1.00000
299 -1.0318 1.00000
300 -1.0149 1.00000
301 -0.8180 1.00000
302 -0.8128 1.00000
303 -0.8101 1.00000
304 -0.8091 1.00000
305 -0.8058 1.00000
306 -0.8048 1.00000
307 -0.7456 1.00000
308 -0.7414 1.00000
309 -0.6701 1.00000
310 -0.6221 1.00000
311 -0.6175 1.00000
312 -0.6099 1.00000
313 -0.6075 1.00000
314 -0.5943 1.00000
315 -0.5580 1.00000
316 -0.4958 1.00000
317 -0.4870 1.00000
318 -0.4614 1.00000
319 -0.4097 1.00056
320 -0.4076 1.00069
321 -0.4059 1.00081
322 -0.3038 0.88950
323 -0.2896 0.70728
324 -0.2460 0.07200
325 -0.2449 0.06241
326 -0.2416 0.03751
327 -0.2392 0.02230
328 -0.2365 0.00754
329 -0.2340 -0.00340
330 -0.2309 -0.01488
331 -0.2298 -0.01801
332 -0.2290 -0.02042
333 -0.2214 -0.03310
334 -0.2199 -0.03425
335 -0.2125 -0.03488
336 -0.1767 -0.00786
337 -0.1756 -0.00730
338 -0.1722 -0.00581
339 -0.0380 -0.00000
340 -0.0193 -0.00000
341 -0.0068 -0.00000
342 -0.0001 -0.00000
343 0.0022 -0.00000
344 0.0034 -0.00000
345 0.0054 -0.00000
346 0.0120 -0.00000
347 0.0207 -0.00000
348 0.0236 -0.00000
349 0.0271 -0.00000
350 0.0289 -0.00000
351 0.0324 -0.00000
352 0.0342 -0.00000
353 0.1083 -0.00000
354 0.3083 -0.00000
355 0.3109 -0.00000
356 0.3125 -0.00000
357 0.3362 -0.00000
358 0.3367 -0.00000
359 0.3384 -0.00000
360 0.3973 -0.00000
361 0.6665 -0.00000
362 0.6796 -0.00000
363 0.7011 -0.00000
364 1.7902 0.00000
365 1.7913 0.00000
366 1.7926 0.00000
367 1.7932 0.00000
368 1.7940 0.00000
369 1.7953 0.00000
370 2.0079 0.00000
371 2.0718 0.00000
372 2.0985 0.00000
373 2.1078 0.00000
374 2.1139 0.00000
375 2.1185 0.00000
376 2.1307 0.00000
377 2.1533 0.00000
378 2.2246 0.00000
379 2.3114 0.00000
380 2.3241 0.00000
381 2.3265 0.00000
382 2.3327 0.00000
383 2.3362 0.00000
384 2.3851 0.00000
385 2.4565 0.00000
386 2.4623 0.00000
387 2.4723 0.00000
388 2.7900 0.00000
389 2.8018 0.00000
390 2.8134 0.00000
391 3.0058 0.00000
392 3.4035 0.00000
393 3.4283 0.00000
394 3.4431 0.00000
395 3.4602 0.00000
396 3.4875 0.00000
397 3.5191 0.00000
398 4.2697 0.00000
399 4.3971 0.00000
400 4.4072 0.00000
401 4.4280 0.00000
402 4.4620 0.00000
403 4.5054 0.00000
404 4.7238 0.00000
405 4.8909 0.00000
406 5.1485 0.00000
407 5.2053 0.00000
408 5.2614 0.00000
409 5.2965 0.00000
410 5.3185 0.00000
411 5.3476 0.00000
412 5.3539 0.00000
413 5.5983 0.00000
414 5.6452 0.00000
415 5.7437 0.00000
416 5.7563 0.00000
417 5.8021 0.00000
418 5.8509 0.00000
419 5.8693 0.00000
420 5.8820 0.00000
421 6.0848 0.00000
422 6.1574 0.00000
423 6.2603 0.00000
424 6.2846 0.00000
425 6.3378 0.00000
426 6.3707 0.00000
427 6.3975 0.00000
428 6.4424 0.00000
429 6.4848 0.00000
430 6.5419 0.00000
431 6.7679 0.00000
432 6.8605 0.00000
433 6.8781 0.00000
434 6.9026 0.00000
435 6.9218 0.00000
436 6.9824 0.00000
437 7.0757 0.00000
438 7.1282 0.00000
439 7.2246 0.00000
440 7.3496 0.00000
441 7.3826 0.00000
442 7.4023 0.00000
443 7.4252 0.00000
444 7.4726 0.00000
445 7.4775 0.00000
446 7.5550 0.00000
447 7.5656 0.00000
448 8.8410 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4349 1.00000
2 -21.0020 1.00000
3 -20.7895 1.00000
4 -20.0909 1.00000
5 -12.1713 1.00000
6 -9.6426 1.00000
7 -9.5643 1.00000
8 -8.9515 1.00000
9 -8.6080 1.00000
10 -8.3412 1.00000
11 -8.3395 1.00000
12 -8.2733 1.00000
13 -7.6384 1.00000
14 -7.4525 1.00000
15 -7.4498 1.00000
16 -7.3232 1.00000
17 -7.2474 1.00000
18 -7.1341 1.00000
19 -7.1209 1.00000
20 -7.1144 1.00000
21 -7.1070 1.00000
22 -7.0778 1.00000
23 -6.9363 1.00000
24 -6.9323 1.00000
25 -6.8795 1.00000
26 -6.7783 1.00000
27 -6.7771 1.00000
28 -6.7595 1.00000
29 -6.7398 1.00000
30 -6.7116 1.00000
31 -6.7086 1.00000
32 -6.6093 1.00000
33 -6.6031 1.00000
34 -6.5712 1.00000
35 -6.4960 1.00000
36 -6.4941 1.00000
37 -6.4836 1.00000
38 -6.4050 1.00000
39 -6.3871 1.00000
40 -6.3766 1.00000
41 -6.3745 1.00000
42 -6.3507 1.00000
43 -6.3470 1.00000
44 -6.2419 1.00000
45 -6.2356 1.00000
46 -6.2266 1.00000
47 -6.1891 1.00000
48 -6.1367 1.00000
49 -6.1288 1.00000
50 -6.0657 1.00000
51 -6.0633 1.00000
52 -6.0395 1.00000
53 -6.0348 1.00000
54 -6.0154 1.00000
55 -6.0116 1.00000
56 -6.0035 1.00000
57 -5.9883 1.00000
58 -5.9757 1.00000
59 -5.9726 1.00000
60 -5.9672 1.00000
61 -5.9610 1.00000
62 -5.9583 1.00000
63 -5.9540 1.00000
64 -5.8787 1.00000
65 -5.8760 1.00000
66 -5.8066 1.00000
67 -5.8029 1.00000
68 -5.7511 1.00000
69 -5.7169 1.00000
70 -5.7066 1.00000
71 -5.6339 1.00000
72 -5.6269 1.00000
73 -5.6169 1.00000
74 -5.6132 1.00000
75 -5.5490 1.00000
76 -5.5461 1.00000
77 -5.4556 1.00000
78 -5.4248 1.00000
79 -5.3962 1.00000
80 -5.3141 1.00000
81 -5.3016 1.00000
82 -5.2479 1.00000
83 -5.2451 1.00000
84 -5.1992 1.00000
85 -5.1870 1.00000
86 -5.1626 1.00000
87 -5.0975 1.00000
88 -5.0898 1.00000
89 -5.0740 1.00000
90 -5.0672 1.00000
91 -5.0314 1.00000
92 -5.0256 1.00000
93 -5.0054 1.00000
94 -4.9885 1.00000
95 -4.9616 1.00000
96 -4.9058 1.00000
97 -4.9016 1.00000
98 -4.8464 1.00000
99 -4.8399 1.00000
100 -4.8006 1.00000
101 -4.7958 1.00000
102 -4.7734 1.00000
103 -4.7681 1.00000
104 -4.7613 1.00000
105 -4.7261 1.00000
106 -4.7229 1.00000
107 -4.6484 1.00000
108 -4.6445 1.00000
109 -4.6184 1.00000
110 -4.6035 1.00000
111 -4.5813 1.00000
112 -4.5753 1.00000
113 -4.5283 1.00000
114 -4.5271 1.00000
115 -4.4922 1.00000
116 -4.3947 1.00000
117 -4.3898 1.00000
118 -4.3812 1.00000
119 -4.3516 1.00000
120 -4.3447 1.00000
121 -4.2884 1.00000
122 -4.2793 1.00000
123 -4.2090 1.00000
124 -4.1985 1.00000
125 -4.1864 1.00000
126 -4.1811 1.00000
127 -4.1587 1.00000
128 -4.1506 1.00000
129 -4.1148 1.00000
130 -4.0889 1.00000
131 -4.0824 1.00000
132 -4.0762 1.00000
133 -4.0698 1.00000
134 -4.0507 1.00000
135 -4.0230 1.00000
136 -4.0083 1.00000
137 -4.0028 1.00000
138 -3.9843 1.00000
139 -3.9696 1.00000
140 -3.9552 1.00000
141 -3.9523 1.00000
142 -3.9193 1.00000
143 -3.9011 1.00000
144 -3.8813 1.00000
145 -3.8372 1.00000
146 -3.7921 1.00000
147 -3.7889 1.00000
148 -3.7760 1.00000
149 -3.7741 1.00000
150 -3.7630 1.00000
151 -3.7579 1.00000
152 -3.7359 1.00000
153 -3.7031 1.00000
154 -3.6892 1.00000
155 -3.6758 1.00000
156 -3.6524 1.00000
157 -3.6462 1.00000
158 -3.6230 1.00000
159 -3.6122 1.00000
160 -3.5782 1.00000
161 -3.5699 1.00000
162 -3.5653 1.00000
163 -3.5609 1.00000
164 -3.5573 1.00000
165 -3.5514 1.00000
166 -3.5177 1.00000
167 -3.5102 1.00000
168 -3.5043 1.00000
169 -3.4598 1.00000
170 -3.4484 1.00000
171 -3.4423 1.00000
172 -3.4318 1.00000
173 -3.4165 1.00000
174 -3.4035 1.00000
175 -3.3999 1.00000
176 -3.3873 1.00000
177 -3.3775 1.00000
178 -3.3657 1.00000
179 -3.3627 1.00000
180 -3.3400 1.00000
181 -3.3122 1.00000
182 -3.2890 1.00000
183 -3.2784 1.00000
184 -3.2675 1.00000
185 -3.2537 1.00000
186 -3.2462 1.00000
187 -3.2455 1.00000
188 -3.2324 1.00000
189 -3.2153 1.00000
190 -3.2069 1.00000
191 -3.2013 1.00000
192 -3.1975 1.00000
193 -3.1923 1.00000
194 -3.1712 1.00000
195 -3.1677 1.00000
196 -3.1574 1.00000
197 -3.1370 1.00000
198 -3.1006 1.00000
199 -3.0810 1.00000
200 -3.0281 1.00000
201 -3.0026 1.00000
202 -2.9707 1.00000
203 -2.9572 1.00000
204 -2.9162 1.00000
205 -2.9059 1.00000
206 -2.8969 1.00000
207 -2.8850 1.00000
208 -2.8630 1.00000
209 -2.8393 1.00000
210 -2.7883 1.00000
211 -2.7829 1.00000
212 -2.7807 1.00000
213 -2.7730 1.00000
214 -2.7551 1.00000
215 -2.6299 1.00000
216 -2.6240 1.00000
217 -2.6140 1.00000
218 -2.6077 1.00000
219 -2.5889 1.00000
220 -2.5667 1.00000
221 -2.4640 1.00000
222 -2.4509 1.00000
223 -2.4470 1.00000
224 -2.4460 1.00000
225 -2.4408 1.00000
226 -2.4357 1.00000
227 -2.4328 1.00000
228 -2.4259 1.00000
229 -2.4090 1.00000
230 -2.4079 1.00000
231 -2.3983 1.00000
232 -2.3689 1.00000
233 -2.3533 1.00000
234 -2.3471 1.00000
235 -2.3307 1.00000
236 -2.3269 1.00000
237 -2.2564 1.00000
238 -2.2420 1.00000
239 -2.2287 1.00000
240 -2.2228 1.00000
241 -2.2159 1.00000
242 -2.1831 1.00000
243 -2.1722 1.00000
244 -2.1362 1.00000
245 -2.0909 1.00000
246 -2.0591 1.00000
247 -2.0341 1.00000
248 -2.0079 1.00000
249 -1.9968 1.00000
250 -1.9855 1.00000
251 -1.9680 1.00000
252 -1.9593 1.00000
253 -1.8777 1.00000
254 -1.8696 1.00000
255 -1.8530 1.00000
256 -1.8229 1.00000
257 -1.7796 1.00000
258 -1.7765 1.00000
259 -1.6899 1.00000
260 -1.6731 1.00000
261 -1.6690 1.00000
262 -1.6463 1.00000
263 -1.6430 1.00000
264 -1.6285 1.00000
265 -1.6256 1.00000
266 -1.5815 1.00000
267 -1.5702 1.00000
268 -1.5010 1.00000
269 -1.4837 1.00000
270 -1.4652 1.00000
271 -1.4604 1.00000
272 -1.4580 1.00000
273 -1.4443 1.00000
274 -1.4122 1.00000
275 -1.4007 1.00000
276 -1.3855 1.00000
277 -1.3799 1.00000
278 -1.3759 1.00000
279 -1.3714 1.00000
280 -1.3621 1.00000
281 -1.3401 1.00000
282 -1.3332 1.00000
283 -1.3241 1.00000
284 -1.2913 1.00000
285 -1.2790 1.00000
286 -1.2549 1.00000
287 -1.2459 1.00000
288 -1.2227 1.00000
289 -1.2119 1.00000
290 -1.1737 1.00000
291 -1.1690 1.00000
292 -1.1282 1.00000
293 -1.1104 1.00000
294 -1.1089 1.00000
295 -1.1062 1.00000
296 -1.0957 1.00000
297 -1.0705 1.00000
298 -0.9494 1.00000
299 -0.9434 1.00000
300 -0.9105 1.00000
301 -0.8943 1.00000
302 -0.8862 1.00000
303 -0.8802 1.00000
304 -0.8565 1.00000
305 -0.8338 1.00000
306 -0.8233 1.00000
307 -0.7777 1.00000
308 -0.7679 1.00000
309 -0.7506 1.00000
310 -0.7189 1.00000
311 -0.7052 1.00000
312 -0.7023 1.00000
313 -0.6949 1.00000
314 -0.6527 1.00000
315 -0.6412 1.00000
316 -0.6372 1.00000
317 -0.5945 1.00000
318 -0.5901 1.00000
319 -0.5805 1.00000
320 -0.5737 1.00000
321 -0.5251 1.00000
322 -0.5182 1.00000
323 -0.4875 1.00000
324 -0.4850 1.00000
325 -0.4652 1.00000
326 -0.4613 1.00000
327 -0.4579 1.00000
328 -0.4430 1.00001
329 -0.4408 1.00002
330 -0.4113 1.00048
331 -0.4046 1.00091
332 -0.3954 1.00203
333 -0.3938 1.00233
334 -0.3896 1.00326
335 -0.3765 1.00822
336 -0.3671 1.01434
337 -0.2868 0.66318
338 -0.2690 0.36683
339 -0.2642 0.29154
340 -0.2604 0.23644
341 -0.2112 -0.03437
342 -0.2066 -0.03151
343 -0.2008 -0.02659
344 -0.1933 -0.01974
345 -0.1906 -0.01742
346 -0.1874 -0.01480
347 -0.1618 -0.00267
348 -0.1589 -0.00211
349 -0.0366 -0.00000
350 -0.0088 -0.00000
351 0.0013 -0.00000
352 0.0265 -0.00000
353 0.0299 -0.00000
354 0.0574 -0.00000
355 0.0620 -0.00000
356 0.0729 -0.00000
357 0.2653 -0.00000
358 0.3795 -0.00000
359 0.4005 -0.00000
360 0.4021 -0.00000
361 0.5020 -0.00000
362 0.5320 -0.00000
363 0.5826 -0.00000
364 0.5895 -0.00000
365 0.6411 -0.00000
366 1.2137 0.00000
367 1.3362 0.00000
368 1.3445 0.00000
369 1.4304 0.00000
370 1.5087 0.00000
371 1.6064 0.00000
372 1.6419 0.00000
373 1.7086 0.00000
374 1.7110 0.00000
375 1.8197 0.00000
376 1.8655 0.00000
377 2.0297 0.00000
378 2.0472 0.00000
379 2.2106 0.00000
380 2.2316 0.00000
381 2.6384 0.00000
382 2.6961 0.00000
383 2.7191 0.00000
384 2.7507 0.00000
385 2.8778 0.00000
386 2.9728 0.00000
387 3.1223 0.00000
388 3.2527 0.00000
389 3.2576 0.00000
390 3.2945 0.00000
391 3.3104 0.00000
392 3.7064 0.00000
393 3.7440 0.00000
394 3.8889 0.00000
395 3.9467 0.00000
396 3.9861 0.00000
397 4.0307 0.00000
398 4.0483 0.00000
399 4.1778 0.00000
400 4.2001 0.00000
401 4.6248 0.00000
402 4.9797 0.00000
403 4.9870 0.00000
404 5.0517 0.00000
405 5.0923 0.00000
406 5.1799 0.00000
407 5.2656 0.00000
408 5.3413 0.00000
409 5.3819 0.00000
410 5.3978 0.00000
411 5.4354 0.00000
412 5.4965 0.00000
413 5.6171 0.00000
414 5.6817 0.00000
415 5.7504 0.00000
416 5.8266 0.00000
417 5.8568 0.00000
418 5.8800 0.00000
419 5.9128 0.00000
420 5.9203 0.00000
421 5.9258 0.00000
422 5.9417 0.00000
423 5.9871 0.00000
424 6.0048 0.00000
425 6.0322 0.00000
426 6.0880 0.00000
427 6.2305 0.00000
428 6.2820 0.00000
429 6.4290 0.00000
430 6.5029 0.00000
431 6.5518 0.00000
432 6.5787 0.00000
433 6.6328 0.00000
434 6.6770 0.00000
435 6.6991 0.00000
436 6.7221 0.00000
437 6.7449 0.00000
438 6.7706 0.00000
439 6.7957 0.00000
440 6.8795 0.00000
441 6.8957 0.00000
442 6.9273 0.00000
443 6.9527 0.00000
444 7.0507 0.00000
445 7.1197 0.00000
446 7.1840 0.00000
447 7.2335 0.00000
448 7.3253 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4349 1.00000
2 -21.0020 1.00000
3 -20.7895 1.00000
4 -20.0910 1.00000
5 -12.1713 1.00000
6 -9.6425 1.00000
7 -9.5643 1.00000
8 -8.9511 1.00000
9 -8.6085 1.00000
10 -8.3415 1.00000
11 -8.3391 1.00000
12 -8.2734 1.00000
13 -7.6379 1.00000
14 -7.4523 1.00000
15 -7.4505 1.00000
16 -7.3227 1.00000
17 -7.2508 1.00000
18 -7.1350 1.00000
19 -7.1206 1.00000
20 -7.1128 1.00000
21 -7.1079 1.00000
22 -7.0721 1.00000
23 -6.9363 1.00000
24 -6.9341 1.00000
25 -6.8793 1.00000
26 -6.7801 1.00000
27 -6.7770 1.00000
28 -6.7575 1.00000
29 -6.7378 1.00000
30 -6.7116 1.00000
31 -6.7100 1.00000
32 -6.6109 1.00000
33 -6.6029 1.00000
34 -6.5708 1.00000
35 -6.4953 1.00000
36 -6.4940 1.00000
37 -6.4840 1.00000
38 -6.4054 1.00000
39 -6.3858 1.00000
40 -6.3755 1.00000
41 -6.3752 1.00000
42 -6.3497 1.00000
43 -6.3474 1.00000
44 -6.2413 1.00000
45 -6.2359 1.00000
46 -6.2216 1.00000
47 -6.1818 1.00000
48 -6.1421 1.00000
49 -6.1291 1.00000
50 -6.0695 1.00000
51 -6.0654 1.00000
52 -6.0453 1.00000
53 -6.0363 1.00000
54 -6.0199 1.00000
55 -6.0113 1.00000
56 -5.9961 1.00000
57 -5.9862 1.00000
58 -5.9768 1.00000
59 -5.9740 1.00000
60 -5.9701 1.00000
61 -5.9599 1.00000
62 -5.9577 1.00000
63 -5.9547 1.00000
64 -5.8844 1.00000
65 -5.8762 1.00000
66 -5.8073 1.00000
67 -5.8041 1.00000
68 -5.7430 1.00000
69 -5.7226 1.00000
70 -5.7057 1.00000
71 -5.6377 1.00000
72 -5.6271 1.00000
73 -5.6175 1.00000
74 -5.6147 1.00000
75 -5.5496 1.00000
76 -5.5457 1.00000
77 -5.4708 1.00000
78 -5.4257 1.00000
79 -5.3874 1.00000
80 -5.3089 1.00000
81 -5.2923 1.00000
82 -5.2468 1.00000
83 -5.2432 1.00000
84 -5.1973 1.00000
85 -5.1951 1.00000
86 -5.1596 1.00000
87 -5.0974 1.00000
88 -5.0908 1.00000
89 -5.0712 1.00000
90 -5.0641 1.00000
91 -5.0283 1.00000
92 -5.0244 1.00000
93 -5.0037 1.00000
94 -4.9967 1.00000
95 -4.9575 1.00000
96 -4.9044 1.00000
97 -4.9007 1.00000
98 -4.8453 1.00000
99 -4.8397 1.00000
100 -4.7997 1.00000
101 -4.7967 1.00000
102 -4.7753 1.00000
103 -4.7645 1.00000
104 -4.7623 1.00000
105 -4.7248 1.00000
106 -4.7218 1.00000
107 -4.6492 1.00000
108 -4.6430 1.00000
109 -4.6124 1.00000
110 -4.6107 1.00000
111 -4.5805 1.00000
112 -4.5719 1.00000
113 -4.5291 1.00000
114 -4.5257 1.00000
115 -4.4936 1.00000
116 -4.3941 1.00000
117 -4.3900 1.00000
118 -4.3849 1.00000
119 -4.3520 1.00000
120 -4.3469 1.00000
121 -4.2883 1.00000
122 -4.2766 1.00000
123 -4.2150 1.00000
124 -4.1962 1.00000
125 -4.1877 1.00000
126 -4.1869 1.00000
127 -4.1687 1.00000
128 -4.1514 1.00000
129 -4.1024 1.00000
130 -4.0922 1.00000
131 -4.0818 1.00000
132 -4.0768 1.00000
133 -4.0743 1.00000
134 -4.0516 1.00000
135 -4.0266 1.00000
136 -4.0092 1.00000
137 -4.0014 1.00000
138 -3.9855 1.00000
139 -3.9626 1.00000
140 -3.9535 1.00000
141 -3.9488 1.00000
142 -3.9126 1.00000
143 -3.9060 1.00000
144 -3.8767 1.00000
145 -3.8426 1.00000
146 -3.7927 1.00000
147 -3.7848 1.00000
148 -3.7777 1.00000
149 -3.7744 1.00000
150 -3.7668 1.00000
151 -3.7600 1.00000
152 -3.7348 1.00000
153 -3.7082 1.00000
154 -3.6889 1.00000
155 -3.6782 1.00000
156 -3.6477 1.00000
157 -3.6446 1.00000
158 -3.6233 1.00000
159 -3.6131 1.00000
160 -3.5782 1.00000
161 -3.5690 1.00000
162 -3.5648 1.00000
163 -3.5606 1.00000
164 -3.5518 1.00000
165 -3.5471 1.00000
166 -3.5153 1.00000
167 -3.5047 1.00000
168 -3.5031 1.00000
169 -3.4623 1.00000
170 -3.4485 1.00000
171 -3.4412 1.00000
172 -3.4319 1.00000
173 -3.4079 1.00000
174 -3.4017 1.00000
175 -3.3960 1.00000
176 -3.3815 1.00000
177 -3.3726 1.00000
178 -3.3668 1.00000
179 -3.3611 1.00000
180 -3.3307 1.00000
181 -3.3123 1.00000
182 -3.2831 1.00000
183 -3.2796 1.00000
184 -3.2645 1.00000
185 -3.2601 1.00000
186 -3.2474 1.00000
187 -3.2450 1.00000
188 -3.2272 1.00000
189 -3.2173 1.00000
190 -3.2102 1.00000
191 -3.2046 1.00000
192 -3.2030 1.00000
193 -3.1930 1.00000
194 -3.1725 1.00000
195 -3.1677 1.00000
196 -3.1601 1.00000
197 -3.1498 1.00000
198 -3.1068 1.00000
199 -3.0985 1.00000
200 -3.0171 1.00000
201 -2.9993 1.00000
202 -2.9841 1.00000
203 -2.9564 1.00000
204 -2.9122 1.00000
205 -2.9070 1.00000
206 -2.8954 1.00000
207 -2.8902 1.00000
208 -2.8634 1.00000
209 -2.8414 1.00000
210 -2.7899 1.00000
211 -2.7846 1.00000
212 -2.7828 1.00000
213 -2.7752 1.00000
214 -2.7397 1.00000
215 -2.6320 1.00000
216 -2.6210 1.00000
217 -2.6130 1.00000
218 -2.6055 1.00000
219 -2.6024 1.00000
220 -2.5638 1.00000
221 -2.4683 1.00000
222 -2.4526 1.00000
223 -2.4495 1.00000
224 -2.4439 1.00000
225 -2.4402 1.00000
226 -2.4375 1.00000
227 -2.4290 1.00000
228 -2.4256 1.00000
229 -2.4237 1.00000
230 -2.4068 1.00000
231 -2.3864 1.00000
232 -2.3695 1.00000
233 -2.3618 1.00000
234 -2.3419 1.00000
235 -2.3323 1.00000
236 -2.3161 1.00000
237 -2.2618 1.00000
238 -2.2377 1.00000
239 -2.2332 1.00000
240 -2.2298 1.00000
241 -2.2200 1.00000
242 -2.1815 1.00000
243 -2.1656 1.00000
244 -2.1316 1.00000
245 -2.0704 1.00000
246 -2.0578 1.00000
247 -2.0322 1.00000
248 -2.0151 1.00000
249 -2.0017 1.00000
250 -1.9861 1.00000
251 -1.9667 1.00000
252 -1.9592 1.00000
253 -1.8808 1.00000
254 -1.8707 1.00000
255 -1.8530 1.00000
256 -1.8402 1.00000
257 -1.7790 1.00000
258 -1.7752 1.00000
259 -1.6915 1.00000
260 -1.6726 1.00000
261 -1.6710 1.00000
262 -1.6459 1.00000
263 -1.6389 1.00000
264 -1.6288 1.00000
265 -1.6258 1.00000
266 -1.5821 1.00000
267 -1.5655 1.00000
268 -1.4999 1.00000
269 -1.4820 1.00000
270 -1.4636 1.00000
271 -1.4605 1.00000
272 -1.4522 1.00000
273 -1.4413 1.00000
274 -1.4162 1.00000
275 -1.4019 1.00000
276 -1.3865 1.00000
277 -1.3788 1.00000
278 -1.3768 1.00000
279 -1.3727 1.00000
280 -1.3597 1.00000
281 -1.3397 1.00000
282 -1.3341 1.00000
283 -1.3179 1.00000
284 -1.3033 1.00000
285 -1.2771 1.00000
286 -1.2575 1.00000
287 -1.2470 1.00000
288 -1.2261 1.00000
289 -1.2160 1.00000
290 -1.1744 1.00000
291 -1.1688 1.00000
292 -1.1292 1.00000
293 -1.1121 1.00000
294 -1.1096 1.00000
295 -1.1006 1.00000
296 -1.0962 1.00000
297 -1.0700 1.00000
298 -0.9483 1.00000
299 -0.9430 1.00000
300 -0.9111 1.00000
301 -0.8948 1.00000
302 -0.8868 1.00000
303 -0.8812 1.00000
304 -0.8373 1.00000
305 -0.8324 1.00000
306 -0.8275 1.00000
307 -0.7774 1.00000
308 -0.7678 1.00000
309 -0.7531 1.00000
310 -0.7205 1.00000
311 -0.7073 1.00000
312 -0.7031 1.00000
313 -0.6854 1.00000
314 -0.6530 1.00000
315 -0.6410 1.00000
316 -0.6372 1.00000
317 -0.5964 1.00000
318 -0.5863 1.00000
319 -0.5845 1.00000
320 -0.5698 1.00000
321 -0.5269 1.00000
322 -0.5205 1.00000
323 -0.4904 1.00000
324 -0.4837 1.00000
325 -0.4638 1.00000
326 -0.4604 1.00000
327 -0.4557 1.00000
328 -0.4441 1.00001
329 -0.4398 1.00002
330 -0.4112 1.00049
331 -0.4030 1.00105
332 -0.3988 1.00152
333 -0.3930 1.00248
334 -0.3900 1.00315
335 -0.3810 1.00610
336 -0.3644 1.01646
337 -0.2904 0.71928
338 -0.2709 0.39899
339 -0.2655 0.31230
340 -0.2601 0.23249
341 -0.2130 -0.03505
342 -0.2070 -0.03180
343 -0.2011 -0.02687
344 -0.1959 -0.02210
345 -0.1937 -0.02007
346 -0.1872 -0.01464
347 -0.1612 -0.00255
348 -0.1588 -0.00209
349 -0.0396 -0.00000
350 -0.0048 -0.00000
351 0.0021 -0.00000
352 0.0307 -0.00000
353 0.0333 -0.00000
354 0.0595 -0.00000
355 0.0637 -0.00000
356 0.0735 -0.00000
357 0.2658 -0.00000
358 0.3799 -0.00000
359 0.4007 -0.00000
360 0.4027 -0.00000
361 0.4981 -0.00000
362 0.5345 -0.00000
363 0.5821 -0.00000
364 0.5940 -0.00000
365 0.6460 -0.00000
366 1.2128 0.00000
367 1.3358 0.00000
368 1.3421 0.00000
369 1.4333 0.00000
370 1.5054 0.00000
371 1.6051 0.00000
372 1.6467 0.00000
373 1.7086 0.00000
374 1.7095 0.00000
375 1.8159 0.00000
376 1.8699 0.00000
377 2.0312 0.00000
378 2.0412 0.00000
379 2.2084 0.00000
380 2.2261 0.00000
381 2.6421 0.00000
382 2.6827 0.00000
383 2.7210 0.00000
384 2.7394 0.00000
385 2.9259 0.00000
386 2.9882 0.00000
387 3.0383 0.00000
388 3.2540 0.00000
389 3.2576 0.00000
390 3.3106 0.00000
391 3.3242 0.00000
392 3.6929 0.00000
393 3.7569 0.00000
394 3.8916 0.00000
395 3.9246 0.00000
396 3.9928 0.00000
397 4.0345 0.00000
398 4.0678 0.00000
399 4.1772 0.00000
400 4.2044 0.00000
401 4.6694 0.00000
402 4.9745 0.00000
403 4.9848 0.00000
404 4.9929 0.00000
405 5.1253 0.00000
406 5.1960 0.00000
407 5.2612 0.00000
408 5.3121 0.00000
409 5.3790 0.00000
410 5.4016 0.00000
411 5.4172 0.00000
412 5.4867 0.00000
413 5.6552 0.00000
414 5.6752 0.00000
415 5.6970 0.00000
416 5.8333 0.00000
417 5.8756 0.00000
418 5.8878 0.00000
419 5.9096 0.00000
420 5.9232 0.00000
421 5.9252 0.00000
422 5.9350 0.00000
423 5.9969 0.00000
424 6.0242 0.00000
425 6.0524 0.00000
426 6.1356 0.00000
427 6.2094 0.00000
428 6.2763 0.00000
429 6.4459 0.00000
430 6.5020 0.00000
431 6.5262 0.00000
432 6.5736 0.00000
433 6.6354 0.00000
434 6.6707 0.00000
435 6.7002 0.00000
436 6.7235 0.00000
437 6.7470 0.00000
438 6.7967 0.00000
439 6.8079 0.00000
440 6.8720 0.00000
441 6.8795 0.00000
442 6.9075 0.00000
443 7.0538 0.00000
444 7.0959 0.00000
445 7.1458 0.00000
446 7.1649 0.00000
447 7.2914 0.00000
448 8.0979 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4348 1.00000
2 -21.0020 1.00000
3 -20.7895 1.00000
4 -20.0909 1.00000
5 -12.1712 1.00000
6 -9.6433 1.00000
7 -9.5638 1.00000
8 -8.9519 1.00000
9 -8.6073 1.00000
10 -8.3414 1.00000
11 -8.3392 1.00000
12 -8.2731 1.00000
13 -7.6380 1.00000
14 -7.4514 1.00000
15 -7.4488 1.00000
16 -7.3263 1.00000
17 -7.2473 1.00000
18 -7.1361 1.00000
19 -7.1206 1.00000
20 -7.1181 1.00000
21 -7.1067 1.00000
22 -7.0768 1.00000
23 -6.9349 1.00000
24 -6.9318 1.00000
25 -6.8793 1.00000
26 -6.7805 1.00000
27 -6.7774 1.00000
28 -6.7591 1.00000
29 -6.7352 1.00000
30 -6.7091 1.00000
31 -6.7084 1.00000
32 -6.6106 1.00000
33 -6.6070 1.00000
34 -6.5692 1.00000
35 -6.4967 1.00000
36 -6.4945 1.00000
37 -6.4826 1.00000
38 -6.4047 1.00000
39 -6.3868 1.00000
40 -6.3781 1.00000
41 -6.3736 1.00000
42 -6.3505 1.00000
43 -6.3480 1.00000
44 -6.2416 1.00000
45 -6.2386 1.00000
46 -6.2220 1.00000
47 -6.1811 1.00000
48 -6.1440 1.00000
49 -6.1269 1.00000
50 -6.0626 1.00000
51 -6.0614 1.00000
52 -6.0454 1.00000
53 -6.0331 1.00000
54 -6.0202 1.00000
55 -6.0120 1.00000
56 -5.9923 1.00000
57 -5.9876 1.00000
58 -5.9761 1.00000
59 -5.9718 1.00000
60 -5.9712 1.00000
61 -5.9592 1.00000
62 -5.9583 1.00000
63 -5.9556 1.00000
64 -5.8834 1.00000
65 -5.8768 1.00000
66 -5.8076 1.00000
67 -5.8037 1.00000
68 -5.7438 1.00000
69 -5.7233 1.00000
70 -5.7060 1.00000
71 -5.6362 1.00000
72 -5.6263 1.00000
73 -5.6174 1.00000
74 -5.6144 1.00000
75 -5.5514 1.00000
76 -5.5487 1.00000
77 -5.4693 1.00000
78 -5.4225 1.00000
79 -5.3906 1.00000
80 -5.3116 1.00000
81 -5.2888 1.00000
82 -5.2478 1.00000
83 -5.2399 1.00000
84 -5.1961 1.00000
85 -5.1920 1.00000
86 -5.1654 1.00000
87 -5.0965 1.00000
88 -5.0867 1.00000
89 -5.0755 1.00000
90 -5.0637 1.00000
91 -5.0317 1.00000
92 -5.0273 1.00000
93 -5.0007 1.00000
94 -4.9941 1.00000
95 -4.9661 1.00000
96 -4.9062 1.00000
97 -4.8992 1.00000
98 -4.8452 1.00000
99 -4.8371 1.00000
100 -4.7999 1.00000
101 -4.7939 1.00000
102 -4.7719 1.00000
103 -4.7650 1.00000
104 -4.7629 1.00000
105 -4.7303 1.00000
106 -4.7265 1.00000
107 -4.6479 1.00000
108 -4.6428 1.00000
109 -4.6184 1.00000
110 -4.6111 1.00000
111 -4.5799 1.00000
112 -4.5699 1.00000
113 -4.5284 1.00000
114 -4.5273 1.00000
115 -4.4911 1.00000
116 -4.3999 1.00000
117 -4.3920 1.00000
118 -4.3875 1.00000
119 -4.3500 1.00000
120 -4.3436 1.00000
121 -4.2793 1.00000
122 -4.2704 1.00000
123 -4.2125 1.00000
124 -4.2002 1.00000
125 -4.1895 1.00000
126 -4.1789 1.00000
127 -4.1532 1.00000
128 -4.1474 1.00000
129 -4.1203 1.00000
130 -4.0816 1.00000
131 -4.0774 1.00000
132 -4.0762 1.00000
133 -4.0637 1.00000
134 -4.0510 1.00000
135 -4.0240 1.00000
136 -4.0076 1.00000
137 -4.0035 1.00000
138 -3.9946 1.00000
139 -3.9694 1.00000
140 -3.9630 1.00000
141 -3.9578 1.00000
142 -3.9271 1.00000
143 -3.8927 1.00000
144 -3.8749 1.00000
145 -3.8338 1.00000
146 -3.7876 1.00000
147 -3.7808 1.00000
148 -3.7778 1.00000
149 -3.7702 1.00000
150 -3.7660 1.00000
151 -3.7589 1.00000
152 -3.7347 1.00000
153 -3.6962 1.00000
154 -3.6887 1.00000
155 -3.6750 1.00000
156 -3.6567 1.00000
157 -3.6539 1.00000
158 -3.6182 1.00000
159 -3.6103 1.00000
160 -3.5839 1.00000
161 -3.5801 1.00000
162 -3.5749 1.00000
163 -3.5658 1.00000
164 -3.5598 1.00000
165 -3.5535 1.00000
166 -3.5310 1.00000
167 -3.5234 1.00000
168 -3.5045 1.00000
169 -3.4582 1.00000
170 -3.4531 1.00000
171 -3.4430 1.00000
172 -3.4294 1.00000
173 -3.4159 1.00000
174 -3.4093 1.00000
175 -3.4012 1.00000
176 -3.3960 1.00000
177 -3.3760 1.00000
178 -3.3705 1.00000
179 -3.3641 1.00000
180 -3.3444 1.00000
181 -3.3121 1.00000
182 -3.2915 1.00000
183 -3.2840 1.00000
184 -3.2610 1.00000
185 -3.2527 1.00000
186 -3.2478 1.00000
187 -3.2454 1.00000
188 -3.2100 1.00000
189 -3.2079 1.00000
190 -3.2058 1.00000
191 -3.1964 1.00000
192 -3.1891 1.00000
193 -3.1792 1.00000
194 -3.1767 1.00000
195 -3.1648 1.00000
196 -3.1585 1.00000
197 -3.1334 1.00000
198 -3.0999 1.00000
199 -3.0771 1.00000
200 -3.0204 1.00000
201 -3.0001 1.00000
202 -2.9936 1.00000
203 -2.9488 1.00000
204 -2.9123 1.00000
205 -2.9093 1.00000
206 -2.8935 1.00000
207 -2.8927 1.00000
208 -2.8640 1.00000
209 -2.8367 1.00000
210 -2.7932 1.00000
211 -2.7881 1.00000
212 -2.7805 1.00000
213 -2.7768 1.00000
214 -2.7440 1.00000
215 -2.6325 1.00000
216 -2.6219 1.00000
217 -2.6125 1.00000
218 -2.6065 1.00000
219 -2.5979 1.00000
220 -2.5637 1.00000
221 -2.4685 1.00000
222 -2.4524 1.00000
223 -2.4496 1.00000
224 -2.4469 1.00000
225 -2.4405 1.00000
226 -2.4356 1.00000
227 -2.4328 1.00000
228 -2.4251 1.00000
229 -2.4210 1.00000
230 -2.4124 1.00000
231 -2.3913 1.00000
232 -2.3704 1.00000
233 -2.3577 1.00000
234 -2.3352 1.00000
235 -2.3301 1.00000
236 -2.3152 1.00000
237 -2.2688 1.00000
238 -2.2435 1.00000
239 -2.2390 1.00000
240 -2.2240 1.00000
241 -2.2054 1.00000
242 -2.1810 1.00000
243 -2.1612 1.00000
244 -2.1383 1.00000
245 -2.0710 1.00000
246 -2.0599 1.00000
247 -2.0289 1.00000
248 -2.0208 1.00000
249 -1.9878 1.00000
250 -1.9800 1.00000
251 -1.9744 1.00000
252 -1.9584 1.00000
253 -1.8771 1.00000
254 -1.8726 1.00000
255 -1.8514 1.00000
256 -1.8404 1.00000
257 -1.7767 1.00000
258 -1.7744 1.00000
259 -1.6853 1.00000
260 -1.6788 1.00000
261 -1.6759 1.00000
262 -1.6465 1.00000
263 -1.6427 1.00000
264 -1.6273 1.00000
265 -1.6213 1.00000
266 -1.5827 1.00000
267 -1.5682 1.00000
268 -1.4971 1.00000
269 -1.4796 1.00000
270 -1.4684 1.00000
271 -1.4614 1.00000
272 -1.4570 1.00000
273 -1.4494 1.00000
274 -1.4071 1.00000
275 -1.4041 1.00000
276 -1.3890 1.00000
277 -1.3782 1.00000
278 -1.3766 1.00000
279 -1.3693 1.00000
280 -1.3627 1.00000
281 -1.3382 1.00000
282 -1.3309 1.00000
283 -1.3241 1.00000
284 -1.3007 1.00000
285 -1.2777 1.00000
286 -1.2617 1.00000
287 -1.2454 1.00000
288 -1.2260 1.00000
289 -1.2057 1.00000
290 -1.1722 1.00000
291 -1.1682 1.00000
292 -1.1246 1.00000
293 -1.1129 1.00000
294 -1.1077 1.00000
295 -1.1024 1.00000
296 -1.0952 1.00000
297 -1.0779 1.00000
298 -0.9489 1.00000
299 -0.9416 1.00000
300 -0.9178 1.00000
301 -0.8990 1.00000
302 -0.8879 1.00000
303 -0.8824 1.00000
304 -0.8441 1.00000
305 -0.8362 1.00000
306 -0.8225 1.00000
307 -0.7797 1.00000
308 -0.7691 1.00000
309 -0.7483 1.00000
310 -0.7211 1.00000
311 -0.7053 1.00000
312 -0.7039 1.00000
313 -0.6864 1.00000
314 -0.6534 1.00000
315 -0.6405 1.00000
316 -0.6374 1.00000
317 -0.5934 1.00000
318 -0.5880 1.00000
319 -0.5816 1.00000
320 -0.5758 1.00000
321 -0.5295 1.00000
322 -0.5208 1.00000
323 -0.4880 1.00000
324 -0.4851 1.00000
325 -0.4666 1.00000
326 -0.4625 1.00000
327 -0.4578 1.00000
328 -0.4481 1.00001
329 -0.4403 1.00002
330 -0.4089 1.00061
331 -0.4046 1.00091
332 -0.3954 1.00204
333 -0.3928 1.00252
334 -0.3801 1.00649
335 -0.3738 1.00972
336 -0.3614 1.01902
337 -0.2800 0.55227
338 -0.2649 0.30255
339 -0.2622 0.26148
340 -0.2546 0.16059
341 -0.2080 -0.03252
342 -0.2025 -0.02815
343 -0.1949 -0.02122
344 -0.1923 -0.01885
345 -0.1896 -0.01659
346 -0.1878 -0.01511
347 -0.1609 -0.00249
348 -0.1589 -0.00211
349 -0.0269 -0.00000
350 -0.0098 -0.00000
351 0.0016 -0.00000
352 0.0218 -0.00000
353 0.0227 -0.00000
354 0.0545 -0.00000
355 0.0569 -0.00000
356 0.0729 -0.00000
357 0.2645 -0.00000
358 0.3842 -0.00000
359 0.4008 -0.00000
360 0.4014 -0.00000
361 0.4977 -0.00000
362 0.5276 -0.00000
363 0.5825 -0.00000
364 0.5903 -0.00000
365 0.6466 -0.00000
366 1.2135 0.00000
367 1.3390 0.00000
368 1.3454 0.00000
369 1.4280 0.00000
370 1.4888 0.00000
371 1.6086 0.00000
372 1.6473 0.00000
373 1.7078 0.00000
374 1.7097 0.00000
375 1.8184 0.00000
376 1.8850 0.00000
377 2.0318 0.00000
378 2.0361 0.00000
379 2.2141 0.00000
380 2.2209 0.00000
381 2.6401 0.00000
382 2.6972 0.00000
383 2.7188 0.00000
384 2.7417 0.00000
385 2.8842 0.00000
386 2.9698 0.00000
387 3.0905 0.00000
388 3.2534 0.00000
389 3.2609 0.00000
390 3.2792 0.00000
391 3.3239 0.00000
392 3.7163 0.00000
393 3.7454 0.00000
394 3.8803 0.00000
395 3.9353 0.00000
396 3.9850 0.00000
397 4.0328 0.00000
398 4.0412 0.00000
399 4.1804 0.00000
400 4.2068 0.00000
401 4.6661 0.00000
402 4.9646 0.00000
403 4.9806 0.00000
404 4.9967 0.00000
405 5.0944 0.00000
406 5.2056 0.00000
407 5.3010 0.00000
408 5.3187 0.00000
409 5.3800 0.00000
410 5.3953 0.00000
411 5.4313 0.00000
412 5.5892 0.00000
413 5.6253 0.00000
414 5.6888 0.00000
415 5.7027 0.00000
416 5.7931 0.00000
417 5.8490 0.00000
418 5.8766 0.00000
419 5.9172 0.00000
420 5.9227 0.00000
421 5.9296 0.00000
422 5.9362 0.00000
423 5.9792 0.00000
424 6.0007 0.00000
425 6.0179 0.00000
426 6.1266 0.00000
427 6.2270 0.00000
428 6.2534 0.00000
429 6.4628 0.00000
430 6.5003 0.00000
431 6.5367 0.00000
432 6.6102 0.00000
433 6.6392 0.00000
434 6.6870 0.00000
435 6.7081 0.00000
436 6.7237 0.00000
437 6.7561 0.00000
438 6.7739 0.00000
439 6.7965 0.00000
440 6.8721 0.00000
441 6.8976 0.00000
442 7.0080 0.00000
443 7.0837 0.00000
444 7.1368 0.00000
445 7.2216 0.00000
446 7.2891 0.00000
447 7.8028 0.00000
448 8.4525 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4349 1.00000
2 -21.0021 1.00000
3 -20.7896 1.00000
4 -20.0910 1.00000
5 -12.1713 1.00000
6 -9.5782 1.00000
7 -9.1717 1.00000
8 -9.1640 1.00000
9 -9.1610 1.00000
10 -8.6072 1.00000
11 -7.8379 1.00000
12 -7.8277 1.00000
13 -7.8210 1.00000
14 -7.4697 1.00000
15 -7.4680 1.00000
16 -7.4658 1.00000
17 -7.1999 1.00000
18 -7.0053 1.00000
19 -6.9986 1.00000
20 -6.9944 1.00000
21 -6.9888 1.00000
22 -6.9876 1.00000
23 -6.9863 1.00000
24 -6.7906 1.00000
25 -6.7252 1.00000
26 -6.7061 1.00000
27 -6.6988 1.00000
28 -6.6947 1.00000
29 -6.6931 1.00000
30 -6.6629 1.00000
31 -6.6360 1.00000
32 -6.6329 1.00000
33 -6.6309 1.00000
34 -6.6289 1.00000
35 -6.6258 1.00000
36 -6.6247 1.00000
37 -6.4938 1.00000
38 -6.4907 1.00000
39 -6.4838 1.00000
40 -6.4822 1.00000
41 -6.4783 1.00000
42 -6.4753 1.00000
43 -6.4340 1.00000
44 -6.4316 1.00000
45 -6.4254 1.00000
46 -6.3951 1.00000
47 -6.1888 1.00000
48 -6.1879 1.00000
49 -6.1846 1.00000
50 -6.1835 1.00000
51 -6.1812 1.00000
52 -6.1801 1.00000
53 -6.0654 1.00000
54 -6.0588 1.00000
55 -6.0562 1.00000
56 -6.0115 1.00000
57 -5.9918 1.00000
58 -5.9892 1.00000
59 -5.9851 1.00000
60 -5.9828 1.00000
61 -5.9811 1.00000
62 -5.7327 1.00000
63 -5.7070 1.00000
64 -5.7031 1.00000
65 -5.6885 1.00000
66 -5.6871 1.00000
67 -5.6830 1.00000
68 -5.6807 1.00000
69 -5.6792 1.00000
70 -5.6709 1.00000
71 -5.6538 1.00000
72 -5.6438 1.00000
73 -5.6401 1.00000
74 -5.5690 1.00000
75 -5.5512 1.00000
76 -5.5447 1.00000
77 -5.5397 1.00000
78 -5.5377 1.00000
79 -5.5345 1.00000
80 -5.4493 1.00000
81 -5.4183 1.00000
82 -5.4153 1.00000
83 -5.3488 1.00000
84 -5.2018 1.00000
85 -5.1986 1.00000
86 -5.1887 1.00000
87 -5.0772 1.00000
88 -5.0704 1.00000
89 -5.0679 1.00000
90 -5.0641 1.00000
91 -5.0625 1.00000
92 -5.0533 1.00000
93 -5.0424 1.00000
94 -5.0405 1.00000
95 -5.0349 1.00000
96 -5.0292 1.00000
97 -5.0077 1.00000
98 -4.9215 1.00000
99 -4.9195 1.00000
100 -4.9172 1.00000
101 -4.8125 1.00000
102 -4.7350 1.00000
103 -4.7311 1.00000
104 -4.7199 1.00000
105 -4.7156 1.00000
106 -4.7132 1.00000
107 -4.7064 1.00000
108 -4.6960 1.00000
109 -4.5767 1.00000
110 -4.5724 1.00000
111 -4.5698 1.00000
112 -4.4573 1.00000
113 -4.4544 1.00000
114 -4.4478 1.00000
115 -4.3668 1.00000
116 -4.3536 1.00000
117 -4.3493 1.00000
118 -4.3439 1.00000
119 -4.3391 1.00000
120 -4.3365 1.00000
121 -4.3326 1.00000
122 -4.3290 1.00000
123 -4.3246 1.00000
124 -4.3216 1.00000
125 -4.3198 1.00000
126 -4.3072 1.00000
127 -4.1525 1.00000
128 -4.0660 1.00000
129 -4.0474 1.00000
130 -4.0438 1.00000
131 -4.0302 1.00000
132 -4.0142 1.00000
133 -4.0107 1.00000
134 -4.0089 1.00000
135 -4.0023 1.00000
136 -3.9605 1.00000
137 -3.9576 1.00000
138 -3.9413 1.00000
139 -3.8869 1.00000
140 -3.8828 1.00000
141 -3.8793 1.00000
142 -3.8702 1.00000
143 -3.8626 1.00000
144 -3.8563 1.00000
145 -3.8415 1.00000
146 -3.7879 1.00000
147 -3.7729 1.00000
148 -3.7688 1.00000
149 -3.7605 1.00000
150 -3.7595 1.00000
151 -3.7568 1.00000
152 -3.7487 1.00000
153 -3.7393 1.00000
154 -3.7315 1.00000
155 -3.7051 1.00000
156 -3.6967 1.00000
157 -3.6878 1.00000
158 -3.6802 1.00000
159 -3.6740 1.00000
160 -3.6549 1.00000
161 -3.6304 1.00000
162 -3.6196 1.00000
163 -3.6093 1.00000
164 -3.5716 1.00000
165 -3.5599 1.00000
166 -3.5516 1.00000
167 -3.4886 1.00000
168 -3.4834 1.00000
169 -3.4820 1.00000
170 -3.4783 1.00000
171 -3.4721 1.00000
172 -3.4682 1.00000
173 -3.4610 1.00000
174 -3.4587 1.00000
175 -3.4580 1.00000
176 -3.4391 1.00000
177 -3.4282 1.00000
178 -3.4184 1.00000
179 -3.3925 1.00000
180 -3.3859 1.00000
181 -3.3788 1.00000
182 -3.3572 1.00000
183 -3.3374 1.00000
184 -3.3300 1.00000
185 -3.3221 1.00000
186 -3.3056 1.00000
187 -3.2978 1.00000
188 -3.2689 1.00000
189 -3.2314 1.00000
190 -3.2049 1.00000
191 -3.1838 1.00000
192 -3.1621 1.00000
193 -3.1574 1.00000
194 -3.1497 1.00000
195 -3.1455 1.00000
196 -3.1303 1.00000
197 -3.0587 1.00000
198 -3.0403 1.00000
199 -3.0315 1.00000
200 -3.0242 1.00000
201 -3.0177 1.00000
202 -2.9794 1.00000
203 -2.9677 1.00000
204 -2.9619 1.00000
205 -2.9114 1.00000
206 -2.8806 1.00000
207 -2.8769 1.00000
208 -2.8563 1.00000
209 -2.8524 1.00000
210 -2.7575 1.00000
211 -2.7441 1.00000
212 -2.7321 1.00000
213 -2.4929 1.00000
214 -2.4827 1.00000
215 -2.4742 1.00000
216 -2.4168 1.00000
217 -2.4043 1.00000
218 -2.3962 1.00000
219 -2.3914 1.00000
220 -2.3894 1.00000
221 -2.3881 1.00000
222 -2.3683 1.00000
223 -2.3589 1.00000
224 -2.3529 1.00000
225 -2.3481 1.00000
226 -2.3055 1.00000
227 -2.3024 1.00000
228 -2.2880 1.00000
229 -2.2764 1.00000
230 -2.2503 1.00000
231 -2.2494 1.00000
232 -2.2392 1.00000
233 -2.2354 1.00000
234 -2.2311 1.00000
235 -2.2270 1.00000
236 -2.2142 1.00000
237 -2.1987 1.00000
238 -2.1940 1.00000
239 -2.1244 1.00000
240 -2.1194 1.00000
241 -2.1138 1.00000
242 -2.1100 1.00000
243 -2.1007 1.00000
244 -2.0992 1.00000
245 -2.0822 1.00000
246 -2.0593 1.00000
247 -1.9992 1.00000
248 -1.9778 1.00000
249 -1.9748 1.00000
250 -1.9702 1.00000
251 -1.9634 1.00000
252 -1.9525 1.00000
253 -1.9459 1.00000
254 -1.9415 1.00000
255 -1.9304 1.00000
256 -1.9177 1.00000
257 -1.9138 1.00000
258 -1.8793 1.00000
259 -1.8755 1.00000
260 -1.8719 1.00000
261 -1.8386 1.00000
262 -1.6501 1.00000
263 -1.6355 1.00000
264 -1.5736 1.00000
265 -1.5352 1.00000
266 -1.5237 1.00000
267 -1.5162 1.00000
268 -1.4744 1.00000
269 -1.4718 1.00000
270 -1.4665 1.00000
271 -1.4621 1.00000
272 -1.4614 1.00000
273 -1.4426 1.00000
274 -1.3645 1.00000
275 -1.3602 1.00000
276 -1.3471 1.00000
277 -1.2637 1.00000
278 -1.2591 1.00000
279 -1.2566 1.00000
280 -1.2527 1.00000
281 -1.2502 1.00000
282 -1.2484 1.00000
283 -1.2366 1.00000
284 -1.2233 1.00000
285 -1.1959 1.00000
286 -1.1290 1.00000
287 -1.1215 1.00000
288 -1.1051 1.00000
289 -1.1000 1.00000
290 -1.0964 1.00000
291 -1.0923 1.00000
292 -1.0907 1.00000
293 -1.0838 1.00000
294 -1.0806 1.00000
295 -1.0765 1.00000
296 -1.0699 1.00000
297 -1.0573 1.00000
298 -1.0544 1.00000
299 -1.0490 1.00000
300 -1.0421 1.00000
301 -0.9867 1.00000
302 -0.9817 1.00000
303 -0.9422 1.00000
304 -0.8864 1.00000
305 -0.8040 1.00000
306 -0.7972 1.00000
307 -0.7948 1.00000
308 -0.7886 1.00000
309 -0.7823 1.00000
310 -0.7726 1.00000
311 -0.6867 1.00000
312 -0.6832 1.00000
313 -0.6793 1.00000
314 -0.6115 1.00000
315 -0.6078 1.00000
316 -0.6048 1.00000
317 -0.6045 1.00000
318 -0.5988 1.00000
319 -0.5874 1.00000
320 -0.5751 1.00000
321 -0.5685 1.00000
322 -0.5623 1.00000
323 -0.5156 1.00000
324 -0.5055 1.00000
325 -0.5052 1.00000
326 -0.5016 1.00000
327 -0.4989 1.00000
328 -0.4978 1.00000
329 -0.4602 1.00000
330 -0.4555 1.00000
331 -0.4533 1.00000
332 -0.4489 1.00001
333 -0.4453 1.00001
334 -0.4445 1.00001
335 -0.4382 1.00003
336 -0.4351 1.00004
337 -0.4326 1.00005
338 -0.4283 1.00008
339 -0.4229 1.00015
340 -0.4097 1.00056
341 -0.4028 1.00107
342 -0.3850 1.00459
343 -0.3417 1.03476
344 -0.1661 -0.00374
345 -0.1631 -0.00297
346 -0.1579 -0.00194
347 -0.1545 -0.00145
348 -0.1487 -0.00086
349 -0.1430 -0.00050
350 -0.1123 -0.00002
351 -0.1071 -0.00001
352 -0.1048 -0.00001
353 0.1771 -0.00000
354 0.1788 -0.00000
355 0.1852 -0.00000
356 0.1880 -0.00000
357 0.1909 -0.00000
358 0.1937 -0.00000
359 0.4053 -0.00000
360 0.4088 -0.00000
361 0.4153 -0.00000
362 0.4181 -0.00000
363 0.4207 -0.00000
364 0.4231 -0.00000
365 0.5275 -0.00000
366 0.5418 -0.00000
367 0.5675 -0.00000
368 0.9437 -0.00000
369 0.9662 -0.00000
370 1.0434 -0.00000
371 1.4239 0.00000
372 1.4451 0.00000
373 1.4627 0.00000
374 1.4659 0.00000
375 1.4861 0.00000
376 1.5401 0.00000
377 2.4608 0.00000
378 2.5074 0.00000
379 2.5609 0.00000
380 2.6034 0.00000
381 2.6472 0.00000
382 2.7072 0.00000
383 2.9874 0.00000
384 3.0278 0.00000
385 3.0327 0.00000
386 3.0754 0.00000
387 3.4957 0.00000
388 3.5054 0.00000
389 3.5147 0.00000
390 3.6889 0.00000
391 3.7245 0.00000
392 3.7447 0.00000
393 3.7585 0.00000
394 3.7808 0.00000
395 3.8086 0.00000
396 3.9635 0.00000
397 3.9731 0.00000
398 4.0031 0.00000
399 4.3681 0.00000
400 4.3741 0.00000
401 4.3990 0.00000
402 4.6273 0.00000
403 4.6321 0.00000
404 4.6773 0.00000
405 4.6889 0.00000
406 5.0712 0.00000
407 5.1723 0.00000
408 5.2419 0.00000
409 5.3233 0.00000
410 5.3849 0.00000
411 5.4461 0.00000
412 5.5541 0.00000
413 5.6566 0.00000
414 5.7268 0.00000
415 5.7405 0.00000
416 5.7838 0.00000
417 5.7980 0.00000
418 5.8260 0.00000
419 5.9038 0.00000
420 5.9625 0.00000
421 5.9906 0.00000
422 6.1360 0.00000
423 6.2260 0.00000
424 6.2764 0.00000
425 6.3432 0.00000
426 6.3609 0.00000
427 6.3778 0.00000
428 6.4006 0.00000
429 6.4225 0.00000
430 6.4384 0.00000
431 6.4553 0.00000
432 6.5272 0.00000
433 6.5564 0.00000
434 6.5841 0.00000
435 6.5946 0.00000
436 6.6571 0.00000
437 6.7629 0.00000
438 6.8035 0.00000
439 6.8850 0.00000
440 6.9424 0.00000
441 6.9611 0.00000
442 7.1796 0.00000
443 7.4573 0.00000
444 7.5101 0.00000
445 7.6217 0.00000
446 7.8137 0.00000
447 7.8930 0.00000
448 8.9410 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
-6.714 0.000 0.000 -0.012 -0.000 -6.811 0.000 0.000
0.000 -6.596 -0.001 -0.000 -0.011 0.000 -6.695 -0.001
0.000 -0.001 -6.589 0.000 0.000 0.000 -0.001 -6.689
-0.012 -0.000 0.000 -6.598 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.714 -0.000 -0.010 0.000
-6.811 0.000 0.000 -0.012 -0.000 -6.891 0.000 0.000
0.000 -6.695 -0.001 -0.000 -0.010 0.000 -6.779 -0.001
0.000 -0.001 -6.689 0.000 0.000 0.000 -0.001 -6.772
-0.012 -0.000 0.000 -6.697 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.811 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -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
-6.714 0.000 0.000 -0.012 -0.000 -6.811 0.000 0.000
0.000 -6.596 -0.001 -0.000 -0.011 0.000 -6.695 -0.001
0.000 -0.001 -6.589 0.000 0.000 0.000 -0.001 -6.689
-0.012 -0.000 0.000 -6.598 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.714 -0.000 -0.010 0.000
-6.811 0.000 0.000 -0.012 -0.000 -6.891 0.000 0.000
0.000 -6.695 -0.001 -0.000 -0.010 0.000 -6.779 -0.001
0.000 -0.001 -6.689 0.000 0.000 0.000 -0.001 -6.772
-0.012 -0.000 0.000 -6.697 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.811 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
3.145 -0.002 0.005 -0.229 -0.001 -2.112 0.001 -0.003 0.049 0.000 0.001 0.000 0.000 -0.000 -0.051 0.000
-0.002 4.049 -0.014 0.001 -0.221 0.001 -2.231 0.007 0.000 0.053 -0.010 0.003 -0.264 -0.001 -0.001 0.015
0.005 -0.014 4.324 0.008 -0.011 -0.003 0.007 -2.747 -0.005 0.008 0.859 -0.142 -0.000 -0.324 -0.000 0.000
-0.229 0.001 0.008 4.012 0.001 0.057 0.000 -0.005 -2.211 -0.000 0.003 -0.001 -0.000 0.000 -0.264 -0.000
-0.001 -0.221 -0.011 0.001 3.145 0.000 0.044 0.008 -0.000 -2.114 -0.005 0.000 -0.050 0.001 0.000 0.003
-2.112 0.001 -0.003 0.057 0.000 2.710 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.001 0.000 0.050 0.000
0.001 -2.231 0.007 0.000 0.044 -0.001 2.247 -0.001 -0.001 0.074 0.007 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.007 -2.747 -0.005 0.008 0.002 -0.001 2.943 0.003 -0.006 -0.747 0.099 0.000 0.378 0.000 0.000
0.049 0.000 -0.005 -2.211 -0.000 0.072 -0.001 0.003 2.239 -0.000 -0.002 0.000 0.000 -0.000 0.251 0.000
0.000 0.053 0.008 -0.000 -2.114 -0.000 0.074 -0.006 -0.000 2.714 0.004 0.000 0.049 -0.000 -0.001 -0.003
0.001 -0.010 0.859 0.003 -0.005 -0.001 0.007 -0.747 -0.002 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
0.000 0.003 -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 -0.001 0.250 0.000 0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.324 0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.000 0.050 0.000 0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72139
E6 (eV) : -19.9450
E8 (eV) : -17.7764
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65232 1353.65232 1353.65232
Ewald 389307.82615388752.04445************ -346.43287 -208.88216 -37.44574
Hartree399546.22663399123.78251************ -250.38145 -172.52313 14.78791
E(xc) -2990.96702 -2991.35749 -3009.36780 -0.38516 -0.21292 -0.28422
Local ************************807010.41707 578.50551 377.48650 14.44888
n-local 308.58494 301.80228 239.79461 2.00659 2.27403 0.37386
augment 3336.09617 3338.55518 3449.79519 0.36459 -0.93424 -0.40210
Kinetic 9864.10737 9877.25896 10141.87487 15.36898 3.49847 9.46126
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69117 -39.62472 -26.76806 0.02452 0.01668 -0.02078
-------------------------------------------------------------------------------------
Total -67.49545 -65.99079 -3.03203 -0.92929 0.72324 0.91906
in kB -34.96649 -34.18699 -1.57077 -0.48143 0.37468 0.47613
external pressure = -23.57 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
11.086898850 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449040 9.601536270 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412300 0.000000000 0.000000000 0.034420550
length of vectors
11.086898850 11.086898845 29.052412300 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.711E+00 0.227E-02 0.287E+04 0.697E+00 0.232E-01 -.287E+04 0.154E-01 -.276E-01 -.103E+01 0.135E-03 0.191E-03 -.130E-02
0.281E+00 -.645E+00 0.287E+04 -.271E+00 0.639E+00 -.287E+04 -.890E-02 0.541E-02 -.998E+00 0.166E-03 -.777E-04 -.128E-02
-.776E-01 -.818E+00 0.288E+04 0.104E+00 0.827E+00 -.287E+04 -.250E-01 -.990E-02 -.103E+01 0.479E-04 0.722E-04 -.124E-02
0.120E+01 -.185E+01 0.287E+04 -.119E+01 0.186E+01 -.287E+04 -.790E-02 -.573E-02 -.102E+01 0.717E-04 -.987E-04 -.133E-02
0.101E+01 0.155E+01 0.287E+04 -.103E+01 -.152E+01 -.287E+04 0.118E-01 -.242E-01 -.104E+01 -.336E-05 0.214E-03 -.137E-02
0.646E+00 0.133E+01 0.287E+04 -.636E+00 -.131E+01 -.287E+04 -.975E-02 -.264E-01 -.108E+01 0.351E-04 -.642E-04 -.140E-02
-.838E+00 0.229E+01 0.287E+04 0.849E+00 -.226E+01 -.287E+04 -.873E-02 -.321E-01 -.105E+01 -.310E-04 0.163E-03 -.130E-02
0.171E+01 0.826E+00 0.287E+04 -.169E+01 -.821E+00 -.287E+04 -.135E-01 -.531E-02 -.104E+01 0.803E-04 -.109E-03 -.132E-02
-.488E-01 -.206E+01 0.287E+04 0.530E-01 0.207E+01 -.287E+04 -.159E-02 -.378E-02 -.102E+01 -.143E-03 -.128E-03 -.135E-02
0.115E+00 -.148E+01 0.288E+04 -.141E+00 0.149E+01 -.287E+04 0.292E-01 -.133E-01 -.103E+01 -.195E-03 0.155E-03 -.132E-02
-.150E+01 -.775E+00 0.287E+04 0.149E+01 0.768E+00 -.287E+04 0.208E-01 0.595E-02 -.100E+01 -.948E-04 -.128E-03 -.128E-02
0.554E+00 -.203E+01 0.288E+04 -.550E+00 0.204E+01 -.288E+04 -.221E-02 -.128E-01 -.102E+01 0.121E-04 0.547E-04 -.131E-02
-.165E+01 0.149E+01 0.287E+04 0.165E+01 -.149E+01 -.287E+04 0.472E-02 -.220E-02 -.107E+01 -.216E-03 -.106E-03 -.133E-02
-.909E+00 0.154E+01 0.288E+04 0.923E+00 -.152E+01 -.287E+04 -.113E-01 -.253E-01 -.104E+01 0.265E-05 -.182E-04 -.127E-02
-.698E+00 0.116E+01 0.287E+04 0.697E+00 -.117E+01 -.287E+04 0.438E-03 0.754E-02 -.992E+00 0.101E-03 -.159E-03 -.127E-02
0.864E+00 0.768E+00 0.288E+04 -.873E+00 -.748E+00 -.288E+04 0.963E-02 -.204E-01 -.103E+01 0.319E-04 0.408E-04 -.134E-02
0.419E+00 -.198E+01 0.106E+04 -.425E+00 0.199E+01 -.106E+04 0.779E-02 -.130E-01 -.373E+00 -.270E-04 0.891E-04 -.486E-02
-.189E+01 0.486E+00 0.107E+04 0.189E+01 -.465E+00 -.107E+04 0.372E-04 -.228E-01 -.425E+00 -.583E-05 0.193E-03 -.472E-02
-.273E+01 -.245E+01 0.107E+04 0.273E+01 0.249E+01 -.107E+04 0.315E-02 -.406E-01 -.364E+00 0.718E-04 0.267E-05 -.484E-02
0.408E+01 0.672E+00 0.107E+04 -.407E+01 -.639E+00 -.107E+04 -.126E-01 -.334E-01 -.334E+00 -.426E-04 0.123E-03 -.460E-02
-.285E+00 0.147E+01 0.106E+04 0.279E+00 -.148E+01 -.106E+04 0.634E-02 0.746E-02 -.389E+00 0.809E-04 -.177E-04 -.478E-02
0.298E+01 0.413E+01 0.107E+04 -.295E+01 -.413E+01 -.107E+04 -.384E-01 0.151E-02 -.390E+00 0.135E-03 -.109E-03 -.452E-02
0.521E+00 -.162E+01 0.107E+04 -.502E+00 0.163E+01 -.106E+04 -.203E-01 -.135E-01 -.358E+00 0.110E-03 -.528E-04 -.471E-02
0.168E+01 0.231E+01 0.106E+04 -.160E+01 -.231E+01 -.106E+04 -.749E-01 -.449E-02 -.436E+00 0.974E-04 0.137E-04 -.460E-02
-.385E+01 0.602E+00 0.108E+04 0.382E+01 -.555E+00 -.108E+04 0.249E-01 -.481E-01 -.399E+00 -.736E-04 0.582E-04 -.466E-02
-.537E+00 -.574E+01 0.107E+04 0.545E+00 0.574E+01 -.107E+04 -.909E-02 -.601E-02 -.349E+00 0.414E-04 -.510E-04 -.471E-02
0.159E+01 0.788E+00 0.108E+04 -.159E+01 -.788E+00 -.108E+04 -.432E-02 -.536E-03 -.329E+00 0.122E-03 -.229E-04 -.455E-02
0.274E+01 -.528E+01 0.107E+04 -.274E+01 0.528E+01 -.107E+04 0.278E-02 0.579E-02 -.356E+00 -.858E-04 0.444E-05 -.466E-02
-.295E+01 0.370E+01 0.106E+04 0.295E+01 -.369E+01 -.106E+04 0.370E-02 -.138E-02 -.407E+00 -.135E-03 0.845E-04 -.466E-02
-.320E+00 0.543E+00 0.106E+04 0.305E+00 -.562E+00 -.106E+04 0.167E-01 0.203E-01 -.427E+00 -.248E-03 -.127E-03 -.476E-02
-.126E+01 0.539E+01 0.107E+04 0.121E+01 -.540E+01 -.107E+04 0.515E-01 0.430E-02 -.412E+00 -.974E-04 -.322E-04 -.463E-02
0.208E+00 -.286E+01 0.105E+04 -.200E+00 0.276E+01 -.105E+04 -.766E-02 0.954E-01 -.507E+00 0.579E-04 -.157E-03 -.472E-02
0.936E+01 0.175E+02 -.742E+03 -.933E+01 -.175E+02 0.741E+03 -.341E-01 -.413E-03 0.323E+00 -.960E-04 -.640E-05 -.488E-02
0.155E+02 -.514E+01 -.734E+03 -.155E+02 0.515E+01 0.734E+03 0.592E-02 -.285E-02 0.368E+00 -.137E-05 -.874E-04 -.478E-02
0.103E+02 0.968E+01 -.765E+03 -.104E+02 -.967E+01 0.765E+03 0.352E-01 -.127E-01 0.377E+00 0.182E-03 0.443E-04 -.480E-02
0.262E+01 -.332E+01 -.763E+03 -.265E+01 0.328E+01 0.763E+03 0.273E-01 0.331E-01 0.421E+00 0.169E-03 -.889E-05 -.497E-02
0.252E+01 0.140E+02 -.777E+03 -.249E+01 -.140E+02 0.777E+03 -.237E-01 0.811E-02 0.373E+00 -.162E-03 0.942E-04 -.513E-02
-.410E+01 -.552E+01 -.779E+03 0.410E+01 0.551E+01 0.779E+03 0.190E-02 0.716E-02 0.402E+00 0.119E-03 0.590E-04 -.521E-02
0.295E+01 0.598E+01 -.780E+03 -.295E+01 -.601E+01 0.780E+03 0.170E-02 0.246E-01 0.388E+00 0.799E-04 0.225E-03 -.505E-02
0.700E+01 -.616E+01 -.773E+03 -.698E+01 0.622E+01 0.773E+03 -.173E-01 -.596E-01 0.393E+00 0.100E-06 -.150E-03 -.507E-02
-.165E+02 -.676E+01 -.747E+03 0.165E+02 0.673E+01 0.746E+03 -.709E-02 0.286E-01 0.420E+00 -.343E-04 -.505E-04 -.515E-02
-.933E+01 0.144E+02 -.742E+03 0.943E+01 -.144E+02 0.742E+03 -.917E-01 0.613E-02 0.456E+00 -.223E-03 0.709E-04 -.511E-02
-.228E+01 -.829E+01 -.721E+03 0.226E+01 0.831E+01 0.721E+03 0.160E-01 -.162E-01 0.281E+00 -.132E-03 -.896E-04 -.503E-02
-.969E+01 0.572E+01 -.772E+03 0.966E+01 -.577E+01 0.772E+03 0.197E-01 0.561E-01 0.396E+00 0.139E-03 0.917E-04 -.499E-02
-.664E+01 -.163E+02 -.755E+03 0.664E+01 0.164E+02 0.755E+03 0.150E-02 -.551E-01 0.423E+00 -.695E-04 -.104E-05 -.515E-02
-.162E+01 -.204E+01 -.785E+03 0.160E+01 0.205E+01 0.785E+03 0.223E-01 -.492E-02 0.385E+00 0.146E-03 0.649E-04 -.500E-02
0.408E+01 -.198E+02 -.774E+03 -.409E+01 0.197E+02 0.774E+03 0.174E-02 0.110E+00 0.197E+00 -.502E-04 -.181E-03 -.501E-02
-.373E+01 0.598E+01 -.782E+03 0.374E+01 -.597E+01 0.782E+03 -.167E-01 -.109E-01 0.380E+00 -.645E-04 -.731E-04 -.504E-02
0.973E+01 0.587E+02 -.243E+04 -.962E+01 -.592E+02 0.243E+04 -.111E+00 0.488E+00 0.131E+01 -.316E-03 0.483E-04 -.172E-02
0.273E+02 0.597E+02 -.260E+04 -.273E+02 -.599E+02 0.260E+04 -.306E-01 0.140E+00 0.100E+01 -.141E-03 0.294E-03 -.171E-02
0.702E+02 0.564E+02 -.250E+04 -.707E+02 -.572E+02 0.250E+04 0.439E+00 0.846E+00 0.220E+01 0.294E-05 0.490E-04 -.174E-02
-.114E+02 0.666E+02 -.258E+04 0.115E+02 -.667E+02 0.258E+04 -.258E-01 0.243E-01 0.863E+00 -.158E-03 0.548E-04 -.161E-02
0.242E+02 -.826E+02 -.246E+04 -.238E+02 0.834E+02 0.245E+04 -.365E+00 -.813E+00 0.236E+01 -.166E-03 -.236E-03 -.166E-02
0.124E+02 -.252E+02 -.262E+04 -.124E+02 0.253E+02 0.262E+04 0.593E-01 -.891E-01 0.909E+00 -.122E-04 -.243E-03 -.163E-02
0.532E+02 -.263E+02 -.257E+04 -.536E+02 0.266E+02 0.257E+04 0.393E+00 -.234E+00 0.122E+01 0.173E-03 -.239E-03 -.175E-02
0.880E+01 0.804E+01 -.264E+04 -.883E+01 -.799E+01 0.264E+04 0.225E-01 -.500E-01 0.988E+00 0.717E-04 -.421E-04 -.168E-02
0.122E+02 0.164E+02 -.264E+04 -.122E+02 -.165E+02 0.264E+04 0.388E-01 0.108E+00 0.997E+00 0.160E-03 0.282E-03 -.169E-02
-.200E+01 0.125E+02 -.261E+04 0.188E+01 -.126E+02 0.261E+04 0.112E+00 0.155E-01 0.100E+01 0.325E-03 0.598E-04 -.166E-02
-.284E+02 0.181E+02 -.263E+04 0.284E+02 -.181E+02 0.262E+04 0.247E-01 0.164E-01 0.962E+00 0.139E-03 0.636E-04 -.160E-02
-.791E+02 0.231E+02 -.253E+04 0.791E+02 -.232E+02 0.253E+04 -.290E-01 0.730E-01 0.421E+00 -.403E-06 0.464E-04 -.162E-02
-.144E+02 -.248E+02 -.263E+04 0.144E+02 0.249E+02 0.263E+04 -.225E-01 -.305E-01 0.983E+00 -.143E-04 0.133E-03 -.166E-02
-.463E+02 -.800E+02 -.247E+04 0.467E+02 0.799E+02 0.247E+04 -.371E+00 -.465E-02 0.391E+00 -.176E-03 -.929E-04 -.171E-02
-.640E+01 -.553E+02 -.261E+04 0.647E+01 0.554E+02 0.261E+04 -.717E-01 -.125E+00 0.992E+00 -.450E-04 -.618E-04 -.164E-02
-.376E+02 -.283E+02 -.261E+04 0.376E+02 0.283E+02 0.261E+04 -.307E-01 -.285E-01 0.947E+00 0.169E-03 -.106E-03 -.163E-02
-.167E+02 0.197E+02 -.209E+03 0.159E+02 -.186E+02 0.199E+03 0.933E+00 -.191E+01 0.816E+01 -.138E-04 0.358E-05 0.172E-03
-.594E+02 -.213E+02 -.254E+03 0.623E+02 0.218E+02 0.251E+03 -.348E+01 -.552E+00 0.418E+01 -.138E-04 -.105E-04 0.162E-03
-.271E+02 0.339E+02 -.319E+03 0.336E+02 -.373E+02 0.322E+03 -.649E+01 0.353E+01 -.321E+01 0.190E-04 -.174E-04 0.160E-03
0.248E+02 -.900E+02 -.335E+03 -.254E+02 0.976E+02 0.339E+03 0.514E+00 -.760E+01 -.320E+01 0.825E-05 -.368E-05 0.150E-03
-.353E+02 -.171E+03 -.166E+04 0.757E+01 0.182E+03 0.165E+04 0.281E+02 -.983E+01 0.422E+01 -.677E-04 -.460E-04 0.993E-03
0.171E+03 -.356E+01 -.181E+04 -.200E+03 -.172E+02 0.179E+04 0.288E+02 0.208E+02 0.256E+02 0.343E-04 -.113E-03 0.903E-03
-.188E+03 0.265E+03 -.168E+04 0.206E+03 -.301E+03 0.170E+04 -.185E+02 0.358E+02 -.222E+02 -.803E-04 0.282E-04 0.906E-03
0.259E+03 0.532E+02 -.168E+04 -.306E+03 -.615E+02 0.169E+04 0.480E+02 0.822E+01 -.128E+02 -.197E-04 -.431E-04 0.899E-03
-.196E+03 -.125E+03 -.176E+04 0.199E+03 0.134E+03 0.177E+04 -.357E+01 -.855E+01 -.158E+02 -.327E-04 -.475E-04 0.882E-03
-----------------------------------------------------------------------------------------------
-.743E+02 -.401E+02 0.145E+02 -.284E-13 -.853E-13 0.909E-12 0.743E+02 0.401E+02 -.143E+02 -.150E-03 -.236E-03 -.198E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00190 6.36550 0.01888 0.000963 -0.001905 -0.006760
9.61864 8.76660 0.01647 0.001340 -0.000923 -0.003856
8.23231 6.36655 0.01784 0.001814 -0.000522 -0.006440
6.84467 8.76678 0.02601 0.002158 -0.001271 -0.002889
12.38722 3.96439 0.02018 0.000729 0.000075 -0.003511
11.00372 1.56241 0.03048 0.000919 0.000608 -0.003003
9.61780 3.96427 0.02111 0.001753 -0.000144 -0.005075
2.68855 1.56510 0.01931 0.002687 -0.000766 -0.007275
15.16055 8.76627 0.03175 0.002377 -0.000668 -0.001685
13.77244 6.36721 0.01648 0.002987 -0.000941 -0.002611
12.38749 8.76599 0.02377 0.001851 -0.000353 -0.002200
5.45938 6.36627 0.01553 0.002696 0.000030 -0.005072
8.23106 1.56276 0.02614 0.002184 0.000164 -0.004856
6.84677 3.96379 0.01933 0.002380 -0.000021 -0.008206
5.45992 1.56289 0.02371 -0.000126 -0.000933 -0.009684
4.07338 3.96417 0.01411 0.001391 -0.001221 -0.008857
12.38772 7.16064 2.31621 0.001855 -0.000266 -0.006915
11.00269 4.75741 2.31625 0.000710 -0.001020 -0.006523
9.61776 7.16390 2.31270 0.000942 -0.000159 -0.008378
13.77432 4.75996 2.30670 0.001012 -0.000593 -0.007251
11.00301 9.56093 2.32249 0.000177 0.001390 -0.006731
4.07554 2.36076 2.31535 -0.003683 -0.002616 -0.012019
8.23370 9.56475 2.31415 -0.001505 0.003757 -0.010057
12.39228 2.35737 2.32089 -0.001764 -0.002696 -0.009441
8.23091 4.76064 2.31163 -0.002681 -0.001369 -0.004909
6.84356 7.16067 2.31443 -0.000796 -0.001166 -0.003710
5.45848 4.75947 2.30582 -0.003931 -0.000581 -0.012611
15.16076 7.15872 2.31723 0.001802 -0.000386 -0.001906
9.61888 2.35598 2.32140 -0.000222 0.001806 -0.003624
13.77364 9.56025 2.32606 0.001427 0.000329 -0.005654
6.84516 2.35873 2.31907 -0.000432 -0.001262 -0.012149
16.54721 9.55400 2.33456 0.000508 -0.000924 -0.004887
5.46006 3.15145 4.56742 -0.005282 -0.004431 -0.016601
4.06896 5.55259 4.55441 -0.001776 -0.001183 -0.001996
2.68201 3.15184 4.57033 -0.006919 -0.000908 -0.013393
12.38327 5.55052 4.56597 -0.001404 0.001656 -0.006708
6.84642 0.75617 4.58414 0.001111 0.000812 -0.009912
11.00206 7.95612 4.57806 -0.000743 -0.003790 -0.008531
4.07205 0.75717 4.57915 -0.000887 -0.002483 -0.010864
13.77323 7.96100 4.57616 -0.000932 -0.000413 -0.004834
9.61929 5.55241 4.56589 -0.005231 -0.002161 0.002117
8.23890 3.15143 4.57004 0.003160 0.001440 -0.001154
6.84358 5.55449 4.55859 -0.005701 0.002373 0.003558
11.00227 3.14791 4.57889 -0.011791 0.006301 0.006827
8.23068 7.96710 4.56308 0.000177 -0.011715 0.004451
1.29889 0.75345 4.58384 -0.003799 -0.001197 -0.009907
5.45871 7.94740 4.59323 -0.000730 -0.006852 0.003978
9.61793 0.75190 4.58883 -0.000907 -0.000146 -0.006522
6.84813 3.93457 6.84105 -0.000678 -0.003982 -0.012583
5.45620 1.54331 6.88060 0.001040 -0.001290 -0.013234
4.05312 3.93381 6.83469 0.000957 -0.007168 -0.010329
8.23032 1.54771 6.88750 -0.001106 -0.001290 -0.013548
5.45228 6.34244 6.85824 -0.007614 -0.016824 0.030298
15.15269 8.75328 6.88980 -0.003669 -0.000798 -0.008945
13.75148 6.35714 6.84002 -0.004754 -0.004546 -0.006448
12.38298 8.75504 6.88298 -0.001184 -0.002540 -0.010519
2.67906 1.54321 6.88030 -0.002849 -0.002650 -0.014265
12.37653 3.94856 6.87358 -0.005190 -0.002600 -0.011204
10.99734 1.54885 6.88760 -0.005568 0.005928 -0.012215
9.61743 3.94832 6.88249 -0.020692 0.021410 0.039818
9.61501 8.75433 6.87643 -0.003589 -0.001934 -0.013324
8.24287 6.36469 6.83068 0.002714 -0.071497 0.131055
6.84585 8.75360 6.88174 -0.000971 -0.006369 -0.012765
10.99919 6.35222 6.87437 -0.001293 -0.002190 -0.002079
8.38675 3.52140 9.68008 0.132266 -0.859691 -1.114117
8.29524 5.35439 8.85223 -0.603881 -0.063274 1.372188
5.53588 4.89328 9.61297 -0.028452 0.119614 0.026217
4.69503 6.19800 9.60015 -0.086377 -0.004554 0.103179
7.59150 5.26246 9.64317 0.414424 0.702080 -0.631188
4.73519 5.30417 9.21165 0.024653 0.121317 0.041954
8.50383 3.28548 10.61383 0.186103 -0.164985 0.906253
6.39988 4.39396 11.52268 0.353746 -0.088409 0.208055
7.80545 4.63606 11.21476 -0.317906 0.373484 -0.704017
-----------------------------------------------------------------------------------
total drift: -0.000206 -0.000125 -0.003200
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6171119558 eV
energy without entropy= -454.6159596457 energy(sigma->0) = -454.61672785
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.791
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.196 7.835
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 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 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.192 7.831
48 0.365 0.273 7.198 7.836
49 0.374 0.215 7.215 7.804
50 0.375 0.214 7.204 7.793
51 0.368 0.213 7.210 7.791
52 0.376 0.215 7.202 7.793
53 0.361 0.215 7.204 7.781
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.203 7.792
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.218 7.207 7.801
61 0.376 0.215 7.202 7.793
62 0.381 0.225 7.211 7.817
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.203 7.793
65 1.177 0.701 0.390 2.269
66 1.053 0.575 0.279 1.908
67 1.150 0.643 0.347 2.140
68 1.176 0.626 0.351 2.154
69 0.151 0.629 0.000 0.781
70 0.147 0.639 0.000 0.786
71 0.151 0.634 0.000 0.785
72 0.154 0.625 0.000 0.779
73 0.524 0.671 0.095 1.289
--------------------------------------------------
tot 29.37 21.35 462.30 513.03
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): 5981.140
User time (sec): 4809.905
System time (sec): 1171.235
Elapsed time (sec): 5984.334
Maximum memory used (kb): 218884.
Average memory used (kb): N/A
Minor page faults: 188834
Major page faults: 0
Voluntary context switches: 3239