iterations/neb2_max2_image05_iter5_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.01 16:48:18
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 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 13 2.77 3 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 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- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.000- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 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 26 2.78
46 2.78 4 2.79 8 2.80 2 2.80
24 0.995 0.246 0.080- 35 2.75 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 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 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 29 2.77 48 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 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 48 2.76 26 2.76 28 2.77 47 2.77 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 37 2.77 39 2.77 43 2.77 34 2.77 27 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 35 2.77 36 2.77 43 2.77 33 2.77
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 39 2.77
36 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
33 2.78 43 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 0.328 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 2.77
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 2.81
47 0.079 0.828 0.158- 43 2.76 34 2.77 32 2.77 45 2.77 40 2.77 53 2.78 48 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 0.162 0.661 0.236- 47 2.78 54 2.78 49 2.78 63 2.78 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 60 2.77 58 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 66 2.74 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 2.25 61 2.76 64 2.76 63 2.77 41 2.77 45 2.77 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 2.78 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 0.96 73 1.99 66 2.01
66 0.470 0.557 0.304- 69 1.09 65 2.01 62 2.25 60 2.74
67 0.245 0.509 0.331- 70 0.99 68 1.55
68 0.101 0.646 0.330- 70 0.98 67 1.55
69 0.410 0.549 0.332- 66 1.09
70 0.151 0.552 0.317- 68 0.98 67 0.99
71 0.595 0.343 0.365- 65 0.96
72 0.348 0.458 0.396-
73 0.463 0.482 0.387- 65 1.99
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)
0.660843510 0.662972200 0.000656290
0.411044240 0.913043280 0.000570920
0.410983610 0.663077350 0.000621360
0.160828520 0.913064000 0.000899830
0.910834560 0.412891210 0.000698790
0.911133080 0.162724490 0.001051690
0.661047570 0.412880520 0.000732530
0.160986220 0.163008580 0.000667270
0.910918440 0.913008420 0.001096670
0.910645610 0.663148200 0.000570390
0.660812500 0.912980480 0.000820480
0.160887600 0.663045840 0.000539940
0.661026340 0.162762180 0.000903870
0.411134610 0.412830680 0.000674070
0.411075890 0.162778770 0.000823970
0.160965940 0.412870110 0.000493560
0.744434310 0.745779420 0.079731060
0.744664320 0.495479780 0.079731920
0.494419800 0.746121570 0.079614120
0.994515570 0.495747630 0.079403270
0.494548770 0.995764750 0.079947770
0.244660980 0.245873640 0.079700580
0.244569850 0.996164150 0.079659560
0.994982670 0.245521480 0.079893640
0.494490880 0.495822790 0.079576550
0.244370390 0.745788970 0.079670650
0.244490890 0.495697570 0.079378840
0.994655240 0.745578500 0.079764420
0.744910880 0.245365090 0.079906430
0.744481580 0.995697310 0.080069220
0.494576740 0.245661470 0.079834880
0.994976860 0.995044220 0.080363500
0.328373250 0.328232880 0.157229060
0.077863040 0.578301310 0.156771000
0.077785210 0.328263380 0.157322330
0.827888980 0.578077400 0.157169580
0.578141770 0.078752940 0.157796690
0.578027250 0.828631600 0.157587880
0.327854220 0.078857780 0.157625540
0.827730290 0.829132540 0.157519540
0.578465820 0.578295870 0.157176320
0.579007470 0.328219960 0.157310810
0.328038290 0.578502980 0.156926580
0.828449870 0.327845460 0.157612590
0.327505030 0.829742550 0.157086110
0.077926350 0.078466470 0.157786490
0.078500830 0.827713480 0.158110370
0.828352980 0.078303000 0.157957470
0.412802780 0.409790600 0.235498330
0.411759370 0.160753320 0.236843370
0.160729880 0.409696500 0.235257800
0.661743570 0.161195840 0.237079940
0.161510150 0.660563720 0.236063410
0.910900930 0.911648200 0.237159570
0.909295710 0.662098010 0.235442270
0.660983350 0.911837550 0.236924470
0.161280200 0.160724650 0.236835180
0.910696530 0.411238760 0.236601260
0.911267190 0.161303350 0.237086810
0.661887770 0.411183840 0.236887920
0.411361490 0.911729490 0.236699010
0.411988080 0.662941230 0.235085730
0.161653110 0.911667710 0.236882300
0.661284970 0.661579640 0.236623440
0.573346050 0.366844730 0.333288050
0.469929600 0.556917000 0.304167670
0.244687450 0.509312660 0.330938500
0.100952760 0.645503810 0.330385720
0.409879800 0.548991520 0.332331550
0.150788560 0.552410900 0.316958520
0.595390410 0.342606250 0.364997750
0.348199870 0.458095010 0.396145870
0.463015940 0.482150920 0.386540550
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)
0.66084351 0.66297220 0.00065629
0.41104424 0.91304328 0.00057092
0.41098361 0.66307735 0.00062136
0.16082852 0.91306400 0.00089983
0.91083456 0.41289121 0.00069879
0.91113308 0.16272449 0.00105169
0.66104757 0.41288052 0.00073253
0.16098622 0.16300858 0.00066727
0.91091844 0.91300842 0.00109667
0.91064561 0.66314820 0.00057039
0.66081250 0.91298048 0.00082048
0.16088760 0.66304584 0.00053994
0.66102634 0.16276218 0.00090387
0.41113461 0.41283068 0.00067407
0.41107589 0.16277877 0.00082397
0.16096594 0.41287011 0.00049356
0.74443431 0.74577942 0.07973106
0.74466432 0.49547978 0.07973192
0.49441980 0.74612157 0.07961412
0.99451557 0.49574763 0.07940327
0.49454877 0.99576475 0.07994777
0.24466098 0.24587364 0.07970058
0.24456985 0.99616415 0.07965956
0.99498267 0.24552148 0.07989364
0.49449088 0.49582279 0.07957655
0.24437039 0.74578897 0.07967065
0.24449089 0.49569757 0.07937884
0.99465524 0.74557850 0.07976442
0.74491088 0.24536509 0.07990643
0.74448158 0.99569731 0.08006922
0.49457674 0.24566147 0.07983488
0.99497686 0.99504422 0.08036350
0.32837325 0.32823288 0.15722906
0.07786304 0.57830131 0.15677100
0.07778521 0.32826338 0.15732233
0.82788898 0.57807740 0.15716958
0.57814177 0.07875294 0.15779669
0.57802725 0.82863160 0.15758788
0.32785422 0.07885778 0.15762554
0.82773029 0.82913254 0.15751954
0.57846582 0.57829587 0.15717632
0.57900747 0.32821996 0.15731081
0.32803829 0.57850298 0.15692658
0.82844987 0.32784546 0.15761259
0.32750503 0.82974255 0.15708611
0.07792635 0.07846647 0.15778649
0.07850083 0.82771348 0.15811037
0.82835298 0.07830300 0.15795747
0.41280278 0.40979060 0.23549833
0.41175937 0.16075332 0.23684337
0.16072988 0.40969650 0.23525780
0.66174357 0.16119584 0.23707994
0.16151015 0.66056372 0.23606341
0.91090093 0.91164820 0.23715957
0.90929571 0.66209801 0.23544227
0.66098335 0.91183755 0.23692447
0.16128020 0.16072465 0.23683518
0.91069653 0.41123876 0.23660126
0.91126719 0.16130335 0.23708681
0.66188777 0.41118384 0.23688792
0.41136149 0.91172949 0.23669901
0.41198808 0.66294123 0.23508573
0.16165311 0.91166771 0.23688230
0.66128497 0.66157964 0.23662344
0.57334605 0.36684473 0.33328805
0.46992960 0.55691700 0.30416767
0.24468745 0.50931266 0.33093850
0.10095276 0.64550381 0.33038572
0.40987980 0.54899152 0.33233155
0.15078856 0.55241090 0.31695852
0.59539041 0.34260625 0.36499775
0.34819987 0.45809501 0.39614587
0.46301594 0.48215092 0.38654055
position of ions in cartesian coordinates (Angst):
11.00185776 6.36555162 0.01906681
9.61861481 8.76661817 0.01658660
8.23226921 6.36656123 0.01805201
6.84461329 8.76681711 0.02614223
12.38717202 3.96438993 0.02030154
11.00369521 1.56240509 0.03055413
9.61774967 3.96428729 0.02128176
2.68846769 1.56513279 0.01938580
15.16047625 8.76628346 0.03186091
13.77236402 6.36724149 0.01657121
12.38742211 8.76601519 0.02383692
5.45930537 6.36625868 0.01568656
8.23099602 1.56276697 0.02625960
6.84671367 3.96380875 0.01958336
5.45991263 1.56292626 0.02393832
4.07333751 3.96418734 0.01433911
12.38765811 7.16062815 2.31637963
11.00268490 4.75736708 2.31640461
9.61766921 7.16391332 2.31298224
13.77424525 4.75993885 2.30685654
11.00298334 9.56087136 2.32267558
4.07551953 2.36076467 2.31549411
8.23370639 9.56470622 2.31430238
12.39230803 2.35738340 2.32110297
8.23093874 4.76066050 2.31189074
6.84355295 7.16071985 2.31462457
5.45851999 4.75945820 2.30614679
15.16071846 7.15869901 2.31734882
9.61892045 2.35588181 2.32147455
13.77358927 9.56022384 2.32620399
6.84513413 2.35872751 2.31939585
16.54718473 9.55395317 2.33475354
5.46018325 3.15153990 4.56788348
4.06904349 5.55258100 4.55457573
2.68210807 3.15183275 4.57059320
12.38326399 5.55043112 4.56615544
6.84636223 0.75614921 4.58437450
11.00200670 7.95613636 4.57830806
4.07203066 0.75715583 4.57940218
13.77321598 7.96094616 4.57632262
9.61914572 5.55252877 4.56635125
8.23886788 3.15141585 4.57025851
6.84382913 5.55451734 4.55909570
11.00233451 3.14782008 4.57902595
8.23065068 7.96680319 4.56373043
1.29893644 0.75339866 4.58407816
5.45871826 7.94732100 4.59348766
9.61793439 0.75182909 4.58904554
6.84835598 3.93461931 6.84179458
5.45626232 1.54347883 6.88087124
4.05312759 3.93371580 6.83480660
8.23026495 1.54772770 6.88774416
5.45244802 6.34242652 6.85821152
15.15274181 8.75322326 6.89005761
13.75157614 6.35715806 6.84016590
12.38298053 8.75504131 6.88322739
2.67906617 1.54320356 6.88063330
12.37648142 3.94852387 6.87383736
10.99730406 1.54875997 6.88794376
9.61765942 3.94799655 6.88216552
9.61484920 8.75400377 6.87667723
8.24265110 6.36525426 6.82980755
6.84601517 8.75341058 6.88200225
10.99903259 6.35218091 6.87448174
8.39021473 3.52227298 9.68282184
8.29730295 5.34725877 8.83680456
5.53617378 4.89018398 9.61456175
4.69757051 6.19782824 9.59850216
7.58760240 5.27116199 9.65503321
4.73403919 5.30399329 9.20840961
8.50025354 3.28954634 10.60406512
6.39988308 4.39841585 11.50899315
7.80618995 4.62938955 11.22993543
--------------------------------------------------------------------------------------------------------
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 4613 (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) : 0.4227805E+04 (-0.2538682E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14358.992666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848808
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -404339.65916795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92961794
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00080795
eigenvalues EBANDS = 2474.90685834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.80491767 eV
energy without entropy = 4227.80572562 energy(sigma->0) = 4227.80518698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4331170E+04 (-0.3928837E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14358.992666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848808
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -404339.65916795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92961794
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00241382
eigenvalues EBANDS = -1856.26646612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.36518502 eV
energy without entropy = -103.36759884 energy(sigma->0) = -103.36598963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3229160E+03 (-0.3024509E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14358.992666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848808
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -404339.65916795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92961794
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00671338
eigenvalues EBANDS = -2179.18675329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.28117263 eV
energy without entropy = -426.28788601 energy(sigma->0) = -426.28341042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10856
total energy-change (2. order) :-0.8529593E+01 (-0.8426391E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14358.992666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848808
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -404339.65916795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92961794
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01000924
eigenvalues EBANDS = -2187.71964177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.81076525 eV
energy without entropy = -434.82077449 energy(sigma->0) = -434.81410167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.3002459E+00 (-0.2993442E+00)
number of electron 674.0000009 magnetization 69.7820970
augmentation part 188.6939888 magnetization 54.6618084
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000337 electrons x Angstroem
Tr[quadrupol] -14358.992666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99105E+01 rms(broyden)= 0.99100E+01
rms(prec ) = 0.99791E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65848808
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -404339.65916795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92961794
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01005576
eigenvalues EBANDS = -2188.01993419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11101115 eV
energy without entropy = -435.12106691 energy(sigma->0) = -435.11436307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9678
total energy-change (2. order) : 0.5735120E+02 (-0.1150212E+02)
number of electron 674.0000009 magnetization 66.5611429
augmentation part 198.5399698 magnetization 47.9732728
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.153385 electrons x Angstroem
Tr[quadrupol] -14349.690355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000688 eV
added-field ion interaction 1.315450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68044E+01 rms(broyden)= 0.68042E+01
rms(prec ) = 0.70227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0502
1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.96708490
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403608.14051580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.43021135
PAW double counting = 52034.42293794 -50325.61567719
entropy T*S EENTRO = 0.00144050
eigenvalues EBANDS = -2781.94329444
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.75980723 eV
energy without entropy = -377.76124773 energy(sigma->0) = -377.76028739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10104
total energy-change (2. order) :-0.1503038E+03 (-0.1849034E+02)
number of electron 674.0000009 magnetization 63.7676422
augmentation part 193.3597463 magnetization 52.0743372
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.381093 electrons x Angstroem
Tr[quadrupol] -14370.297540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.165867 eV
added-field ion interaction -41.733475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95543E+01 rms(broyden)= 0.95540E+01
rms(prec ) = 0.11151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
1.3755 0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.75298065
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -404385.12295061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.58624525
PAW double counting = 57008.69417624 -55344.67530961
entropy T*S EENTRO = -0.01742209
eigenvalues EBANDS = -2053.39934966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.06362432 eV
energy without entropy = -528.04620223 energy(sigma->0) = -528.05781695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.7043085E+02 (-0.8589284E+01)
number of electron 674.0000010 magnetization 62.3501142
augmentation part 199.3096841 magnetization 49.0979956
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.433452 electrons x Angstroem
Tr[quadrupol] -14364.236972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.173242 eV
added-field ion interaction 71.693322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70085E+01 rms(broyden)= 0.70079E+01
rms(prec ) = 0.88509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7851
1.6423 0.4781 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.17240298
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403873.70088495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.98096422
PAW double counting = 59997.01417404 -58366.52791803
entropy T*S EENTRO = -0.01106923
eigenvalues EBANDS = -2578.67844523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.63277068 eV
energy without entropy = -457.62170145 energy(sigma->0) = -457.62908094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.1738452E+02 (-0.4236565E+01)
number of electron 674.0000009 magnetization 60.2371384
augmentation part 200.5407304 magnetization 49.4485278
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.003878 electrons x Angstroem
Tr[quadrupol] -14352.760954
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.117477 eV
added-field ion interaction -53.058554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64481E+01 rms(broyden)= 0.64475E+01
rms(prec ) = 0.89954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7886
2.0104 0.7134 0.3023 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.47629266
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403676.51287085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.52441730
PAW double counting = 60921.74345659 -59300.93448013
entropy T*S EENTRO = -0.00180152
eigenvalues EBANDS = -2624.66127126
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -440.24825171 eV
energy without entropy = -440.24645019 energy(sigma->0) = -440.24765120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) : 0.4337005E+02 (-0.4361865E+01)
number of electron 674.0000010 magnetization 58.0304683
augmentation part 201.1526498 magnetization 40.3506115
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.088598 electrons x Angstroem
Tr[quadrupol] -14366.089052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034669 eV
added-field ion interaction 35.319786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44387E+01 rms(broyden)= 0.44384E+01
rms(prec ) = 0.53240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7494
2.2321 0.7842 0.3625 0.2608 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.93744074
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403914.74504134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.91050486
PAW double counting = 61786.50214714 -60172.72525410
entropy T*S EENTRO = 0.00720565
eigenvalues EBANDS = -2424.88320530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.87819685 eV
energy without entropy = -396.88540250 energy(sigma->0) = -396.88059873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9618
total energy-change (2. order) : 0.1908322E+02 (-0.7801049E+00)
number of electron 674.0000010 magnetization 57.0311491
augmentation part 200.9148735 magnetization 41.8308491
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.172456 electrons x Angstroem
Tr[quadrupol] -14365.716640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000870 eV
added-field ion interaction 4.566272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28140E+01 rms(broyden)= 0.28139E+01
rms(prec ) = 0.32013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
1.9661 0.8011 0.8011 0.2838 0.2838 0.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21772537
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403979.12746501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.56757817
PAW double counting = 62368.55199296 -60758.07446649
entropy T*S EENTRO = 0.01156874
eigenvalues EBANDS = -2308.05991193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.79497268 eV
energy without entropy = -377.80654142 energy(sigma->0) = -377.79882893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) : 0.2863447E+01 (-0.5168622E+00)
number of electron 674.0000010 magnetization 55.9940569
augmentation part 201.0057054 magnetization 40.7200914
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.140719 electrons x Angstroem
Tr[quadrupol] -14363.322855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000579 eV
added-field ion interaction 4.565646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22075E+01 rms(broyden)= 0.22074E+01
rms(prec ) = 0.25835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6663
1.8726 0.8862 0.8862 0.3779 0.2654 0.2654 0.1102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21739013
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403935.42878888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.99495466
PAW double counting = 61798.74041880 -60180.22181806
entropy T*S EENTRO = -0.00975986
eigenvalues EBANDS = -2358.34192798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.93152569 eV
energy without entropy = -374.92176583 energy(sigma->0) = -374.92827240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10202
total energy-change (2. order) : 0.4211288E+00 (-0.2452924E+00)
number of electron 674.0000010 magnetization 54.7363635
augmentation part 200.8558505 magnetization 38.6733832
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.016797 electrons x Angstroem
Tr[quadrupol] -14362.497583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.394631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13766E+01 rms(broyden)= 0.13765E+01
rms(prec ) = 0.14554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
1.9495 0.9201 0.9201 0.6089 0.2753 0.2753 0.1102 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25768437
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403921.47333009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07387236
PAW double counting = 61702.16195222 -60081.57442655
entropy T*S EENTRO = -0.00133141
eigenvalues EBANDS = -2367.07282327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.51039685 eV
energy without entropy = -374.50906544 energy(sigma->0) = -374.50995304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10203
total energy-change (2. order) :-0.2589643E+01 (-0.1149483E+00)
number of electron 674.0000010 magnetization 53.3034427
augmentation part 200.8502840 magnetization 37.2364036
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.217731 electrons x Angstroem
Tr[quadrupol] -14362.165636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001387 eV
added-field ion interaction -4.465807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11830E+01 rms(broyden)= 0.11830E+01
rms(prec ) = 0.12800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
1.9881 0.9584 0.9584 0.5965 0.1102 0.3111 0.3111 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.18512978
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403925.09341855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63972318
PAW double counting = 61829.53216996 -60209.80399106
entropy T*S EENTRO = -0.01596680
eigenvalues EBANDS = -2358.66169202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.10003999 eV
energy without entropy = -377.08407319 energy(sigma->0) = -377.09471772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.4324735E+01 (-0.9782412E-01)
number of electron 674.0000010 magnetization 50.7094596
augmentation part 200.7804435 magnetization 34.4406453
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.242677 electrons x Angstroem
Tr[quadrupol] -14362.427468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001723 eV
added-field ion interaction -4.253400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11366E+01 rms(broyden)= 0.11365E+01
rms(prec ) = 0.12801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
2.0142 1.0916 1.0916 0.6450 0.6450 0.3847 0.2730 0.2730 0.1102 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.39720045
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403939.25068360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.85337792
PAW double counting = 61887.89255270 -60268.21153759
entropy T*S EENTRO = -0.00050752
eigenvalues EBANDS = -2346.22318310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.42477523 eV
energy without entropy = -381.42426771 energy(sigma->0) = -381.42460606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11612
total energy-change (2. order) :-0.6260135E+01 (-0.2626585E+00)
number of electron 674.0000010 magnetization 47.7998264
augmentation part 200.4741181 magnetization 32.2690532
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.046569 electrons x Angstroem
Tr[quadrupol] -14363.254900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction -0.677267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10206E+01 rms(broyden)= 0.10205E+01
rms(prec ) = 0.10734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.0615 1.3845 1.3845 0.9424 0.5659 0.5659 0.1102 0.2790 0.2790 0.2308
0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97499279
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403972.65040252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.16995991
PAW double counting = 61864.23301817 -60243.29754156
entropy T*S EENTRO = 0.00082965
eigenvalues EBANDS = -2320.23377205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.68491011 eV
energy without entropy = -387.68573976 energy(sigma->0) = -387.68518666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.5140171E+01 (-0.1567738E+00)
number of electron 674.0000010 magnetization 46.1569804
augmentation part 200.2631213 magnetization 31.3058043
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.087267 electrons x Angstroem
Tr[quadrupol] -14363.739970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000223 eV
added-field ion interaction 1.789899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88814E+00 rms(broyden)= 0.88812E+00
rms(prec ) = 0.95390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
2.0788 1.4263 1.4263 1.0157 0.5211 0.5211 0.4508 0.1102 0.2759 0.2759
0.2408 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44199942
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403995.28069002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.06752825
PAW double counting = 61815.97400515 -60193.83082312
entropy T*S EENTRO = -0.00251325
eigenvalues EBANDS = -2303.31259346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.82508153 eV
energy without entropy = -392.82256827 energy(sigma->0) = -392.82424378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) :-0.1156669E+01 (-0.3918361E-01)
number of electron 674.0000010 magnetization 43.6151316
augmentation part 200.2104803 magnetization 29.0636263
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.046292 electrons x Angstroem
Tr[quadrupol] -14363.654012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000063 eV
added-field ion interaction 0.811355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74790E+00 rms(broyden)= 0.74789E+00
rms(prec ) = 0.78264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
1.9697 1.9697 1.0740 1.0740 0.7095 0.7095 0.5638 0.1102 0.2766 0.2766
0.2854 0.2273 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.46361535
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403997.37020498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.56216944
PAW double counting = 61777.87087205 -60155.12624275
entropy T*S EENTRO = -0.00271446
eigenvalues EBANDS = -2301.49725070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.98175054 eV
energy without entropy = -393.97903608 energy(sigma->0) = -393.98084572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.2850830E+01 (-0.7222130E-01)
number of electron 674.0000010 magnetization 41.7458784
augmentation part 200.1831824 magnetization 27.9687281
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.005614 electrons x Angstroem
Tr[quadrupol] -14363.459390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.081648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66749E+00 rms(broyden)= 0.66748E+00
rms(prec ) = 0.71186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.1590 2.1590 0.9773 0.9773 0.8072 0.8072 0.5321 0.3866 0.1102 0.2790
0.2790 0.2499 0.2036 0.2232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57067480
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403995.19422514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.83313297
PAW double counting = 61681.10166842 -60057.08263482
entropy T*S EENTRO = -0.00381019
eigenvalues EBANDS = -2305.17539201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.83258046 eV
energy without entropy = -396.82877027 energy(sigma->0) = -396.83131039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11058
total energy-change (2. order) :-0.2108212E+01 (-0.4114473E-01)
number of electron 674.0000010 magnetization 41.0558121
augmentation part 200.1623789 magnetization 27.9846514
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.024374 electrons x Angstroem
Tr[quadrupol] -14363.535321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.936279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59699E+00 rms(broyden)= 0.59698E+00
rms(prec ) = 0.62439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
2.1572 2.1572 0.9914 0.9914 0.8460 0.8460 0.4585 0.4585 0.1102 0.2831
0.2831 0.2496 0.2496 0.2143 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.71602664
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403995.92858917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.32344911
PAW double counting = 61630.53798257 -60005.86171728
entropy T*S EENTRO = -0.01386205
eigenvalues EBANDS = -2304.83208813
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.94079278 eV
energy without entropy = -398.92693073 energy(sigma->0) = -398.93617210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10447
total energy-change (2. order) :-0.7098747E+00 (-0.7175731E-02)
number of electron 674.0000010 magnetization 38.5441157
augmentation part 200.1583216 magnetization 25.7870633
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.028861 electrons x Angstroem
Tr[quadrupol] -14363.621139
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.453071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57459E+00 rms(broyden)= 0.57459E+00
rms(prec ) = 0.59387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
2.2432 2.2432 1.1430 1.1430 0.9997 0.9997 0.5421 0.5421 0.5615 0.1102
0.2775 0.2775 0.3155 0.2476 0.2031 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.19922822
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403996.74031070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.72593660
PAW double counting = 61630.59979131 -60005.94697164
entropy T*S EENTRO = -0.01822023
eigenvalues EBANDS = -2303.58812659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.65066752 eV
energy without entropy = -399.63244729 energy(sigma->0) = -399.64459411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12091
total energy-change (2. order) :-0.2053235E+01 (-0.4575649E-01)
number of electron 674.0000010 magnetization 33.6563303
augmentation part 200.1421885 magnetization 21.9930228
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.031402 electrons x Angstroem
Tr[quadrupol] -14363.971331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.768369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55426E+00 rms(broyden)= 0.55426E+00
rms(prec ) = 0.57117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8125
3.2814 2.0275 1.3954 1.3954 0.9511 0.9511 0.6619 0.6048 0.6048 0.1102
0.3488 0.2782 0.2782 0.2645 0.2421 0.2024 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.88392511
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -404000.73965102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.09833394
PAW double counting = 61640.75351554 -60016.38864136
entropy T*S EENTRO = -0.02104973
eigenvalues EBANDS = -2299.40834033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.70390234 eV
energy without entropy = -401.68285261 energy(sigma->0) = -401.69688577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13829
total energy-change (2. order) :-0.3603429E+01 (-0.1397286E+00)
number of electron 674.0000010 magnetization 28.1974080
augmentation part 200.0922240 magnetization 18.3605427
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.037411 electrons x Angstroem
Tr[quadrupol] -14364.335150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.883512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53293E+00 rms(broyden)= 0.53291E+00
rms(prec ) = 0.56686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
4.8252 2.0973 1.5008 1.5008 0.9068 0.9068 0.7401 0.6481 0.6481 0.4848
0.1102 0.2775 0.2775 0.3179 0.2546 0.2333 0.2033 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.76877023
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -404001.95898329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.28737088
PAW double counting = 61610.22570515 -59986.00290181
entropy T*S EENTRO = -0.01353851
eigenvalues EBANDS = -2298.73175947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.30733132 eV
energy without entropy = -405.29379281 energy(sigma->0) = -405.30281848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14173
total energy-change (2. order) :-0.3757014E+01 (-0.1448930E+00)
number of electron 674.0000010 magnetization 23.1018023
augmentation part 199.9993165 magnetization 15.4210601
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.058080 electrons x Angstroem
Tr[quadrupol] -14364.487494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -2.750861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61291E+00 rms(broyden)= 0.61289E+00
rms(prec ) = 0.66773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
6.6747 2.0981 1.5695 1.5695 0.9432 0.9432 0.6600 0.6600 0.6828 0.5291
0.1102 0.3601 0.2781 0.2781 0.2787 0.2514 0.2161 0.2032 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90136422
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403992.97916218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.23184280
PAW double counting = 61531.44616692 -59907.04981415
entropy T*S EENTRO = -0.02330609
eigenvalues EBANDS = -2307.70944260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06434557 eV
energy without entropy = -409.04103948 energy(sigma->0) = -409.05657687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13571
total energy-change (2. order) :-0.2090449E+01 (-0.9158925E-01)
number of electron 674.0000010 magnetization 21.5854936
augmentation part 199.9868599 magnetization 16.1453425
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.074325 electrons x Angstroem
Tr[quadrupol] -14364.556447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction -3.076782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57728E+00 rms(broyden)= 0.57727E+00
rms(prec ) = 0.61444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
7.0012 2.0878 1.5912 1.5912 0.9709 0.9709 0.6749 0.6749 0.6271 0.4256
0.4256 0.1102 0.2789 0.2789 0.2889 0.2558 0.2192 0.2045 0.2002 0.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.57537974
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403979.01285805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31498129
PAW double counting = 61471.82159192 -59847.62166712
entropy T*S EENTRO = -0.02936537
eigenvalues EBANDS = -2321.32086261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.15479468 eV
energy without entropy = -411.12542931 energy(sigma->0) = -411.14500622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10715
total energy-change (2. order) :-0.8886652E+00 (-0.7442131E-02)
number of electron 674.0000010 magnetization 22.7534235
augmentation part 199.9798453 magnetization 18.1407896
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.079037 electrons x Angstroem
Tr[quadrupol] -14364.560883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000183 eV
added-field ion interaction -3.035993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58340E+00 rms(broyden)= 0.58340E+00
rms(prec ) = 0.61698E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
6.8969 2.0911 1.5435 1.5435 0.9305 0.9305 0.5669 0.6426 0.6426 0.6407
0.5459 0.5459 0.1102 0.2781 0.2781 0.3108 0.2573 0.2372 0.2120 0.2030
0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61614764
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403973.44493089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40034272
PAW double counting = 61463.16649189 -59839.19510612
entropy T*S EENTRO = -0.02573896
eigenvalues EBANDS = -2326.67867165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.04345988 eV
energy without entropy = -412.01772092 energy(sigma->0) = -412.03488022
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.1268103E+00 (-0.3104681E-02)
number of electron 674.0000010 magnetization 25.5370631
augmentation part 199.9893261 magnetization 20.1670091
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.071679 electrons x Angstroem
Tr[quadrupol] -14364.629636
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -2.539507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54085E+00 rms(broyden)= 0.54085E+00
rms(prec ) = 0.56809E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
6.6789 1.8665 2.0636 1.5041 1.5041 0.9090 0.9090 0.6843 0.6843 0.6178
0.6178 0.6434 0.1102 0.3546 0.2777 0.2777 0.3137 0.2534 0.2423 0.2122
0.2031 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.11266612
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403978.56118895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54972855
PAW double counting = 61470.54366670 -59846.40114867
entropy T*S EENTRO = -0.03037365
eigenvalues EBANDS = -2322.24800515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.91664955 eV
energy without entropy = -411.88627589 energy(sigma->0) = -411.90652500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) : 0.3683757E+00 (-0.8458946E-02)
number of electron 674.0000010 magnetization 27.8848836
augmentation part 199.9886188 magnetization 20.8618315
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.066559 electrons x Angstroem
Tr[quadrupol] -14364.720973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000130 eV
added-field ion interaction -2.358104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49866E+00 rms(broyden)= 0.49866E+00
rms(prec ) = 0.52451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
6.5749 3.0747 2.0397 1.4917 1.4917 0.9327 0.9327 0.7030 0.7030 0.6618
0.6618 0.6370 0.4183 0.1102 0.2778 0.2778 0.3225 0.2670 0.2585 0.2381
0.2119 0.2031 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29408949
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403986.80075426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.04435224
PAW double counting = 61505.66715164 -59881.61093878
entropy T*S EENTRO = -0.02438521
eigenvalues EBANDS = -2314.23579451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.54827388 eV
energy without entropy = -411.52388867 energy(sigma->0) = -411.54014548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10759
total energy-change (2. order) : 0.5956759E-01 (-0.4832466E-02)
number of electron 674.0000010 magnetization 32.9947204
augmentation part 200.0007025 magnetization 24.7900134
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.068313 electrons x Angstroem
Tr[quadrupol] -14364.743177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000137 eV
added-field ion interaction -2.420265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48750E+00 rms(broyden)= 0.48750E+00
rms(prec ) = 0.51266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
6.3994 5.4629 1.9950 1.4758 1.4758 1.0663 1.0663 0.7714 0.7714 0.6525
0.6525 0.5691 0.5691 0.1102 0.3557 0.2778 0.2778 0.3060 0.2553 0.2406
0.2122 0.2030 0.1793 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23192222
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403989.13275871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.24127903
PAW double counting = 61537.79635812 -59914.07041677
entropy T*S EENTRO = -0.01456102
eigenvalues EBANDS = -2311.65853467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48870629 eV
energy without entropy = -411.47414527 energy(sigma->0) = -411.48385261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12699
total energy-change (2. order) : 0.2159704E+00 (-0.1573331E-01)
number of electron 674.0000010 magnetization 31.8624934
augmentation part 200.0290142 magnetization 22.0040529
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.075366 electrons x Angstroem
Tr[quadrupol] -14364.746468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction -2.670113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61205E+00 rms(broyden)= 0.61204E+00
rms(prec ) = 0.62668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
6.5836 4.5912 2.0029 1.4701 1.4701 1.0586 1.0586 0.7780 0.7780 0.6558
0.6558 0.5983 0.5551 0.1102 0.3527 0.2778 0.2778 0.3059 0.2550 0.2408
0.2122 0.2031 0.1792 0.1863 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.98204397
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403987.61496712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.81666535
PAW double counting = 61601.60652864 -59978.84526483
entropy T*S EENTRO = -0.00784961
eigenvalues EBANDS = -2312.32789775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.27273584 eV
energy without entropy = -411.26488623 energy(sigma->0) = -411.27011930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10052
total energy-change (2. order) :-0.2775669E+00 (-0.8860771E-03)
number of electron 674.0000010 magnetization 20.1978804
augmentation part 200.0262739 magnetization 10.6122391
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.072309 electrons x Angstroem
Tr[quadrupol] -14364.719736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction -2.561827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57521E+00 rms(broyden)= 0.57521E+00
rms(prec ) = 0.59049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0425
8.6736 2.0123 2.0123 2.0118 1.5151 1.5151 1.1614 1.1614 0.8071 0.8071
0.6555 0.6555 0.5914 0.5914 0.1102 0.3823 0.2778 0.2778 0.3184 0.2945
0.2536 0.2411 0.2121 0.2031 0.1791 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.09034350
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403985.73236528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47360790
PAW double counting = 61588.49693843 -59965.61460246
entropy T*S EENTRO = -0.00855421
eigenvalues EBANDS = -2314.37367616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.55030276 eV
energy without entropy = -411.54174855 energy(sigma->0) = -411.54745135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16123
total energy-change (2. order) :-0.1102287E+01 (-0.8026207E-01)
number of electron 674.0000010 magnetization 11.8303632
augmentation part 200.0712052 magnetization 6.8796833
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.042183 electrons x Angstroem
Tr[quadrupol] -14364.010683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000052 eV
added-field ion interaction -1.494506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53358E+00 rms(broyden)= 0.53355E+00
rms(prec ) = 0.53991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
13.4574 2.2339 2.2339 2.0402 1.5169 1.5169 1.2939 1.2939 0.7817 0.7817
0.6616 0.6616 0.6230 0.6230 0.4915 0.1102 0.2778 0.2778 0.3442 0.3108
0.2697 0.2569 0.2404 0.2121 0.2031 0.1789 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15776564
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403939.43309380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.83408398
PAW double counting = 61458.59869904 -59835.75874565
entropy T*S EENTRO = -0.03103561
eigenvalues EBANDS = -2361.13826852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65258940 eV
energy without entropy = -412.62155379 energy(sigma->0) = -412.64224420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15408
total energy-change (2. order) :-0.1660897E+00 (-0.3020151E-01)
number of electron 674.0000010 magnetization 5.8050002
augmentation part 200.0881257 magnetization 4.1095543
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.004252 electrons x Angstroem
Tr[quadrupol] -14363.288693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.087206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50089E+00 rms(broyden)= 0.50087E+00
rms(prec ) = 0.50667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
16.3546 2.2201 2.2201 2.0709 1.5735 1.5735 1.2585 1.2585 0.7513 0.7513
0.6860 0.6860 0.6115 0.6115 0.4960 0.1102 0.3398 0.3398 0.2778 0.2778
0.3018 0.2630 0.2420 0.2420 0.2122 0.2031 0.1790 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56511728
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403904.27794510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40565923
PAW double counting = 61387.74625635 -59765.12606606
entropy T*S EENTRO = 0.00758368
eigenvalues EBANDS = -2397.25729003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.81867915 eV
energy without entropy = -412.82626283 energy(sigma->0) = -412.82120704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13829
total energy-change (2. order) :-0.9028169E+00 (-0.1209191E-01)
number of electron 674.0000010 magnetization 5.7504143
augmentation part 200.1079899 magnetization 4.8295526
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.008568 electrons x Angstroem
Tr[quadrupol] -14362.826560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.201308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29118E+00 rms(broyden)= 0.29117E+00
rms(prec ) = 0.29804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
16.3361 2.2237 2.2237 2.0700 1.5724 1.5724 1.2577 1.2577 0.7492 0.7492
0.6862 0.6862 0.6080 0.6080 0.4947 0.1102 0.3360 0.3360 0.2778 0.2778
0.3011 0.2635 0.2405 0.2405 0.2122 0.2031 0.1790 0.1832 0.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85362952
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403883.42116771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.40774201
PAW double counting = 61348.01016202 -59725.34881037
entropy T*S EENTRO = 0.01027858
eigenvalues EBANDS = -2418.35133566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.72149609 eV
energy without entropy = -413.73177466 energy(sigma->0) = -413.72492228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.2443353E+00 (-0.2627721E-03)
number of electron 674.0000010 magnetization 6.1302253
augmentation part 200.1064000 magnetization 5.2327260
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.008280 electrons x Angstroem
Tr[quadrupol] -14362.795375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.194536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27732E+00 rms(broyden)= 0.27732E+00
rms(prec ) = 0.28352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
16.3321 2.2990 2.2990 2.0324 1.5585 1.5585 1.2766 1.2766 0.7366 0.7366
0.6756 0.6756 0.6205 0.6205 0.5182 0.5182 0.4960 0.1102 0.2778 0.2778
0.3398 0.3161 0.2904 0.2574 0.2377 0.2377 0.2121 0.2031 0.1790 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84685731
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403882.25526971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.15736146
PAW double counting = 61352.15393717 -59729.51721682
entropy T*S EENTRO = 0.00957421
eigenvalues EBANDS = -2419.47908053
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.96583139 eV
energy without entropy = -413.97540560 energy(sigma->0) = -413.96902279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10609
total energy-change (2. order) :-0.1582659E+00 (-0.4479283E-03)
number of electron 674.0000010 magnetization 4.4895815
augmentation part 200.1122015 magnetization 3.5737644
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.010750 electrons x Angstroem
Tr[quadrupol] -14362.706183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.252554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27543E+00 rms(broyden)= 0.27543E+00
rms(prec ) = 0.28408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
18.8977 2.3339 2.3339 1.8995 1.8995 1.6568 1.2680 1.2680 0.9960 0.9960
0.7063 0.7063 0.6561 0.6561 0.6444 0.6444 0.5022 0.1102 0.3584 0.2778
0.2778 0.3317 0.3050 0.2582 0.2517 0.2412 0.2121 0.2031 0.1833 0.1790
0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90487387
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403878.85959855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96745895
PAW double counting = 61371.56746992 -59749.11014908
entropy T*S EENTRO = 0.01051612
eigenvalues EBANDS = -2422.72267402
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.12409727 eV
energy without entropy = -414.13461340 energy(sigma->0) = -414.12760265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14629
total energy-change (2. order) :-0.6739473E+00 (-0.4815508E-02)
number of electron 674.0000010 magnetization 2.2597761
augmentation part 200.1738344 magnetization 1.6977541
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.045943 electrons x Angstroem
Tr[quadrupol] -14361.895771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000062 eV
added-field ion interaction 0.805237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15544E+00 rms(broyden)= 0.15544E+00
rms(prec ) = 0.16121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3826
20.9500 2.0762 2.0762 2.1684 2.1684 1.5428 1.4164 1.4164 1.0232 1.0232
0.7221 0.7221 0.6361 0.6361 0.6495 0.6495 0.5623 0.4809 0.1102 0.3564
0.2778 0.2778 0.3116 0.2913 0.2538 0.2538 0.2407 0.2121 0.2031 0.1835
0.1790 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45749866
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403846.64174569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.99128857
PAW double counting = 61440.22138708 -59818.79678877
entropy T*S EENTRO = 0.00351483
eigenvalues EBANDS = -2454.15120480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79804462 eV
energy without entropy = -414.80155944 energy(sigma->0) = -414.79921622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13677
total energy-change (2. order) :-0.5205786E+00 (-0.2860782E-02)
number of electron 674.0000010 magnetization 1.0121245
augmentation part 200.2008147 magnetization 0.8928237
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.060494 electrons x Angstroem
Tr[quadrupol] -14361.307786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 0.518807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97129E-01 rms(broyden)= 0.97125E-01
rms(prec ) = 0.10174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
21.6141 2.2805 2.2805 1.9821 1.9821 1.5905 1.4820 1.4820 1.0569 1.0569
0.7821 0.7821 0.6521 0.6521 0.6727 0.6414 0.6414 0.4403 0.1102 0.3568
0.3568 0.2778 0.2778 0.3149 0.2877 0.2565 0.2493 0.2415 0.2121 0.2031
0.1834 0.1790 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.17102382
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403825.62664845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34778706
PAW double counting = 61447.02381317 -59825.84651516
entropy T*S EENTRO = -0.00137812
eigenvalues EBANDS = -2474.50471099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31862317 eV
energy without entropy = -415.31724505 energy(sigma->0) = -415.31816380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12818
total energy-change (2. order) :-0.5138807E+00 (-0.2110684E-02)
number of electron 674.0000010 magnetization 0.9938974
augmentation part 200.2066525 magnetization 1.1187223
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.099716 electrons x Angstroem
Tr[quadrupol] -14360.857169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction 4.127862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84134E-01 rms(broyden)= 0.84131E-01
rms(prec ) = 0.91041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
21.7208 2.3531 2.3531 1.9624 1.9624 1.5428 1.5428 1.5158 1.1308 1.1308
0.8310 0.8310 0.6716 0.6716 0.7009 0.6186 0.6186 0.5452 0.5452 0.1102
0.3634 0.2778 0.2778 0.3323 0.3060 0.2769 0.2411 0.2534 0.2493 0.2121
0.2031 0.1835 0.1790 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.77989459
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403806.78718595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78959668
PAW double counting = 61446.41912011 -59825.18767849
entropy T*S EENTRO = -0.00093869
eigenvalues EBANDS = -2496.96331759
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83250384 eV
energy without entropy = -415.83156515 energy(sigma->0) = -415.83219094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12068
total energy-change (2. order) :-0.2796417E+00 (-0.1452876E-02)
number of electron 674.0000010 magnetization 1.1195129
augmentation part 200.2075101 magnetization 1.2287569
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.116544 electrons x Angstroem
Tr[quadrupol] -14360.573408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000397 eV
added-field ion interaction 6.563109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95527E-01 rms(broyden)= 0.95525E-01
rms(prec ) = 0.10642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
21.9146 2.5114 2.5114 1.9463 1.9463 1.4807 1.4807 1.3462 1.3462 1.0725
0.8950 0.8950 0.7257 0.7257 0.7551 0.6446 0.6446 0.6073 0.5129 0.1102
0.3582 0.3520 0.2778 0.2778 0.3086 0.2825 0.2525 0.2525 0.2409 0.2031
0.2121 0.2085 0.1835 0.1790 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.21503508
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403795.16530092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.49758623
PAW double counting = 61450.69011736 -59829.40646650
entropy T*S EENTRO = -0.00094255
eigenvalues EBANDS = -2511.06017981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11214558 eV
energy without entropy = -416.11120304 energy(sigma->0) = -416.11183140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12345
total energy-change (2. order) :-0.4082357E-01 (-0.1812877E-02)
number of electron 674.0000010 magnetization 0.9116856
augmentation part 200.2118157 magnetization 0.9718862
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.124002 electrons x Angstroem
Tr[quadrupol] -14360.079067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction 7.723045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77604E-01 rms(broyden)= 0.77602E-01
rms(prec ) = 0.82797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
22.3441 2.5465 2.5465 1.9551 1.9551 1.7057 1.7057 1.3882 1.3882 0.9618
0.9618 0.7477 0.7477 0.7880 0.7880 0.6441 0.6441 0.5317 0.5317 0.5136
0.1102 0.3678 0.2778 0.2778 0.3250 0.3061 0.2796 0.2412 0.2542 0.2496
0.2121 0.2031 0.1835 0.1790 0.1710 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.37491828
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403779.46223551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42156652
PAW double counting = 61459.52413689 -59838.22899485
entropy T*S EENTRO = -0.00137901
eigenvalues EBANDS = -2527.89898700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15296915 eV
energy without entropy = -416.15159014 energy(sigma->0) = -416.15250948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11709
total energy-change (2. order) : 0.2833215E-01 (-0.1100663E-02)
number of electron 674.0000010 magnetization 0.6120330
augmentation part 200.2143953 magnetization 0.6800732
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.123233 electrons x Angstroem
Tr[quadrupol] -14359.619779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction 7.307443 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65776E-01 rms(broyden)= 0.65775E-01
rms(prec ) = 0.67454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
22.7233 2.4592 2.4592 2.3996 1.9660 1.9660 1.3772 1.3772 1.4960 1.0102
1.0102 0.7847 0.7847 0.8837 0.6581 0.6581 0.7194 0.6130 0.6130 0.4911
0.1102 0.3864 0.3590 0.2778 0.2778 0.3163 0.3072 0.2777 0.2539 0.2412
0.2487 0.2121 0.2031 0.1835 0.1790 0.1712 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.95932227
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403766.39217324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42298493
PAW double counting = 61457.75192461 -59836.38718598
entropy T*S EENTRO = -0.00151925
eigenvalues EBANDS = -2540.59599585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12463700 eV
energy without entropy = -416.12311775 energy(sigma->0) = -416.12413058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.1252219E+00 (-0.5899620E-03)
number of electron 674.0000010 magnetization 0.3647493
augmentation part 200.2107618 magnetization 0.4478887
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.122299 electrons x Angstroem
Tr[quadrupol] -14359.364266
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction 7.252081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55155E-01 rms(broyden)= 0.55154E-01
rms(prec ) = 0.58689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3805
22.9723 3.0192 2.5265 2.5265 1.9949 1.9949 1.4400 1.4400 1.4032 1.1117
1.1117 0.8275 0.8275 0.7711 0.6933 0.6933 0.6461 0.6461 0.6265 0.5851
0.4873 0.1102 0.3688 0.2778 0.2778 0.3414 0.3100 0.2965 0.2728 0.2538
0.2411 0.2489 0.2121 0.2031 0.1835 0.1790 0.1712 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.90396639
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403758.67576423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30632779
PAW double counting = 61442.28011088 -59820.71266995
entropy T*S EENTRO = -0.00076475
eigenvalues EBANDS = -2548.46907058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24985893 eV
energy without entropy = -416.24909419 energy(sigma->0) = -416.24960402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12004
total energy-change (2. order) :-0.1138506E+00 (-0.9683600E-03)
number of electron 674.0000010 magnetization 0.2850479
augmentation part 200.2084180 magnetization 0.3751750
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.115313 electrons x Angstroem
Tr[quadrupol] -14358.960867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction 6.837806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51643E-01 rms(broyden)= 0.51643E-01
rms(prec ) = 0.55274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
23.0663 4.0471 2.3236 2.3236 1.9954 1.9954 1.4864 1.4864 1.5202 1.2122
1.2122 0.8593 0.8593 0.7336 0.7336 0.7441 0.6520 0.6520 0.6155 0.6155
0.4806 0.4172 0.1102 0.3604 0.2778 0.2778 0.3307 0.3037 0.2858 0.2699
0.2544 0.2412 0.2489 0.2121 0.2031 0.1835 0.1790 0.1712 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.48974040
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403747.12819444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18717652
PAW double counting = 61435.14375365 -59813.42637232
entropy T*S EENTRO = -0.00035217
eigenvalues EBANDS = -2559.74746669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36370955 eV
energy without entropy = -416.36335739 energy(sigma->0) = -416.36359216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.9186610E-01 (-0.9871110E-03)
number of electron 674.0000010 magnetization 0.2685710
augmentation part 200.2078914 magnetization 0.3337688
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.099529 electrons x Angstroem
Tr[quadrupol] -14358.472357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000290 eV
added-field ion interaction 5.307923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39743E-01 rms(broyden)= 0.39742E-01
rms(prec ) = 0.45415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
23.1444 5.5047 2.3040 2.3040 1.9708 1.9708 1.8852 1.3978 1.3978 1.2647
1.2647 0.9503 0.9503 0.7768 0.7768 0.7271 0.6668 0.6668 0.6364 0.6364
0.5392 0.4880 0.1102 0.3633 0.3535 0.2778 0.2778 0.3102 0.3031 0.2810
0.2031 0.2121 0.2412 0.2489 0.2571 0.2536 0.1835 0.1790 0.1712 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.95995652
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403734.10897220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07099500
PAW double counting = 61438.21932387 -59816.45083144
entropy T*S EENTRO = -0.00041286
eigenvalues EBANDS = -2571.26364006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45557566 eV
energy without entropy = -416.45516280 energy(sigma->0) = -416.45543804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11915
total energy-change (2. order) :-0.1098440E+00 (-0.6624498E-03)
number of electron 674.0000010 magnetization 0.2079108
augmentation part 200.2068627 magnetization 0.2320812
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.086244 electrons x Angstroem
Tr[quadrupol] -14358.165343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction 4.342105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29975E-01 rms(broyden)= 0.29974E-01
rms(prec ) = 0.35647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
23.2231 6.7398 2.4835 2.4835 1.9660 1.9660 2.0316 1.3949 1.3949 1.1762
1.1762 1.0089 1.0089 0.7909 0.7909 0.6783 0.6783 0.6941 0.6401 0.6401
0.5205 0.5205 0.1102 0.3857 0.3857 0.3455 0.2778 0.2778 0.3073 0.3073
0.2764 0.2031 0.2121 0.2412 0.2522 0.2522 0.2465 0.1835 0.1790 0.1712
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.99421038
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403725.45848742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93625583
PAW double counting = 61441.35418069 -59819.57631741
entropy T*S EENTRO = -0.00048538
eigenvalues EBANDS = -2578.93278182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56541962 eV
energy without entropy = -416.56493424 energy(sigma->0) = -416.56525783
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.7616828E-01 (-0.2530539E-03)
number of electron 674.0000010 magnetization 0.1002129
augmentation part 200.2062798 magnetization 0.1070742
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.076856 electrons x Angstroem
Tr[quadrupol] -14358.029158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 3.640180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20264E-01 rms(broyden)= 0.20263E-01
rms(prec ) = 0.23677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
23.2258 8.1423 2.5967 2.5967 1.9660 1.9660 2.0347 1.4048 1.4048 1.2847
1.2847 1.0375 1.0375 0.8005 0.8005 0.7422 0.7422 0.6581 0.6581 0.6622
0.6322 0.6322 0.4726 0.1102 0.3936 0.3603 0.2778 0.2778 0.3272 0.3036
0.2983 0.2737 0.2031 0.2121 0.2540 0.2492 0.2412 0.2443 0.1835 0.1790
0.1712 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.29233094
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403721.82088296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84427566
PAW double counting = 61443.85885565 -59822.10561041
entropy T*S EENTRO = -0.00073837
eigenvalues EBANDS = -2581.82782393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64158790 eV
energy without entropy = -416.64084953 energy(sigma->0) = -416.64134178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10776
total energy-change (2. order) :-0.7352312E-01 (-0.1062999E-03)
number of electron 674.0000010 magnetization -0.0035467
augmentation part 200.2065292 magnetization 0.0062313
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.065953 electrons x Angstroem
Tr[quadrupol] -14357.982417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000127 eV
added-field ion interaction 2.926959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18903E-01 rms(broyden)= 0.18903E-01
rms(prec ) = 0.24153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
23.2524 9.5765 2.7113 2.7113 1.9679 1.9679 1.7968 1.6960 1.4150 1.4150
1.3257 1.0610 1.0610 0.7930 0.7930 0.8003 0.8003 0.6702 0.6702 0.6533
0.6533 0.6582 0.5028 0.4598 0.1102 0.3738 0.3631 0.2778 0.2778 0.3247
0.3004 0.3004 0.2738 0.2031 0.2121 0.2538 0.2495 0.2412 0.2433 0.1835
0.1790 0.1712 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57915525
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403721.31139441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76690366
PAW double counting = 61447.72528654 -59826.03323980
entropy T*S EENTRO = -0.00111765
eigenvalues EBANDS = -2581.55871011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71511101 eV
energy without entropy = -416.71399336 energy(sigma->0) = -416.71473846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.7184453E-01 (-0.7633443E-04)
number of electron 674.0000010 magnetization -0.0519261
augmentation part 200.2078764 magnetization -0.0363805
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.054771 electrons x Angstroem
Tr[quadrupol] -14357.968753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000088 eV
added-field ion interaction 2.267320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12454E-01 rms(broyden)= 0.12454E-01
rms(prec ) = 0.15244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
23.2171 10.7497 2.6788 2.6788 1.9687 1.9687 2.0074 2.0074 1.4144 1.4144
1.1495 1.0691 1.0691 0.8449 0.8449 0.7937 0.7937 0.6816 0.6816 0.6738
0.6738 0.6213 0.6213 0.4768 0.1102 0.3743 0.3743 0.2778 0.2778 0.3401
0.3173 0.3037 0.2945 0.2727 0.2031 0.2121 0.2539 0.2495 0.2412 0.2435
0.1835 0.1790 0.1712 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.91955546
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403721.59654317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69808397
PAW double counting = 61448.66617409 -59827.00106825
entropy T*S EENTRO = -0.00116735
eigenvalues EBANDS = -2580.58999580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78695555 eV
energy without entropy = -416.78578819 energy(sigma->0) = -416.78656643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.2287088E-01 (-0.3369534E-04)
number of electron 674.0000010 magnetization -0.0454713
augmentation part 200.2084388 magnetization -0.0272938
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.047594 electrons x Angstroem
Tr[quadrupol] -14357.977134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000066 eV
added-field ion interaction 1.828202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81707E-02 rms(broyden)= 0.81701E-02
rms(prec ) = 0.85538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
23.1967 11.2531 2.6770 1.7134 1.7134 1.8457 1.8457 1.5219 1.5219 1.5776
0.9837 0.9837 0.7991 0.7991 0.6956 0.6349 0.6349 0.5432 0.5432 0.5239
0.4202 0.3796 0.3546 0.3394 0.1628 0.1673 0.1701 0.1791 0.1835 0.2007
0.2119 0.3075 0.3075 0.3033 0.2790 0.2736 0.2513 0.2513 0.2424 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.48045877
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403722.24392760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68163850
PAW double counting = 61447.38455116 -59825.71216667
entropy T*S EENTRO = -0.00106809
eigenvalues EBANDS = -2579.51731801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80982643 eV
energy without entropy = -416.80875834 energy(sigma->0) = -416.80947040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9713
total energy-change (2. order) :-0.3283010E-02 (-0.1121464E-04)
number of electron 674.0000010 magnetization -0.0219185
augmentation part 200.2086586 magnetization -0.0033877
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.045036 electrons x Angstroem
Tr[quadrupol] -14357.987972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction 1.729948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66092E-02 rms(broyden)= 0.66089E-02
rms(prec ) = 0.70575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5125
23.1774 11.4538 2.6655 1.7194 1.7194 1.7623 1.7623 1.6888 1.5124 1.5124
0.9873 0.9873 0.7955 0.7955 0.8892 0.6217 0.6217 0.5602 0.5602 0.5839
0.4710 0.3781 0.3781 0.3556 0.3339 0.3113 0.3113 0.3037 0.1611 0.1671
0.1702 0.1791 0.1835 0.2005 0.2118 0.2745 0.2574 0.2509 0.2509 0.2432
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.38221184
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403722.75775583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68293185
PAW double counting = 61447.72751117 -59826.06298284
entropy T*S EENTRO = -0.00103022
eigenvalues EBANDS = -2578.90200091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81310944 eV
energy without entropy = -416.81207922 energy(sigma->0) = -416.81276603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8506
total energy-change (2. order) :-0.1770344E-02 (-0.6330142E-05)
number of electron 674.0000010 magnetization -0.0025622
augmentation part 200.2085667 magnetization 0.0114331
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.041325 electrons x Angstroem
Tr[quadrupol] -14358.006805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.587388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43098E-02 rms(broyden)= 0.43095E-02
rms(prec ) = 0.47661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
23.1000 11.7504 2.6923 2.1734 1.6964 1.6964 1.6748 1.6748 1.4751 1.4751
1.2873 0.9890 0.9890 0.8059 0.8059 0.6703 0.6203 0.6203 0.5490 0.5490
0.5732 0.3967 0.3967 0.3524 0.3524 0.3193 0.3155 0.3155 0.3022 0.1664
0.1722 0.1841 0.1797 0.1787 0.1981 0.2112 0.2721 0.2433 0.2458 0.2526
0.2507 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.23966122
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403723.57224029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68506708
PAW double counting = 61447.68529591 -59826.02849944
entropy T*S EENTRO = -0.00105638
eigenvalues EBANDS = -2577.94111339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81487978 eV
energy without entropy = -416.81382340 energy(sigma->0) = -416.81452765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8351
total energy-change (2. order) :-0.2351952E-02 (-0.5253948E-05)
number of electron 674.0000010 magnetization 0.0055613
augmentation part 200.2076812 magnetization 0.0126317
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.035811 electrons x Angstroem
Tr[quadrupol] -14358.031422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 1.268729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36722E-02 rms(broyden)= 0.36720E-02
rms(prec ) = 0.48727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
23.0621 11.9366 2.6992 2.3981 1.7002 1.7002 1.7831 1.7831 1.4854 1.4854
1.2155 1.0293 1.0293 0.8120 0.8120 0.6988 0.6988 0.6124 0.6124 0.5470
0.5470 0.4948 0.3837 0.3837 0.3567 0.3374 0.1663 0.1739 0.1756 0.1778
0.1837 0.3135 0.3135 0.3047 0.3047 0.1996 0.2113 0.2724 0.2517 0.2510
0.2510 0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.92101511
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403724.83176324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68964827
PAW double counting = 61447.00018040 -59825.34724373
entropy T*S EENTRO = -0.00109304
eigenvalues EBANDS = -2576.36598102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81723173 eV
energy without entropy = -416.81613869 energy(sigma->0) = -416.81686739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7584
total energy-change (2. order) :-0.1797549E-02 (-0.2605669E-05)
number of electron 674.0000010 magnetization 0.0068955
augmentation part 200.2071754 magnetization 0.0100619
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.032393 electrons x Angstroem
Tr[quadrupol] -14358.047720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 1.050998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26734E-02 rms(broyden)= 0.26731E-02
rms(prec ) = 0.34974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
23.0595 12.0627 2.9303 2.4104 1.6995 1.6995 1.9081 1.9081 1.4700 1.4700
1.1254 1.1254 1.0702 1.0702 0.8032 0.8032 0.6827 0.6194 0.6194 0.5715
0.5715 0.5505 0.3884 0.3884 0.3603 0.3583 0.3372 0.1655 0.1704 0.1704
0.1787 0.1836 0.2000 0.3112 0.3112 0.2115 0.3017 0.2901 0.2725 0.2427
0.2427 0.2513 0.2513 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70329092
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403725.68741807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69192529
PAW double counting = 61446.52054876 -59824.87128365
entropy T*S EENTRO = -0.00110341
eigenvalues EBANDS = -2575.29299464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81902928 eV
energy without entropy = -416.81792587 energy(sigma->0) = -416.81866148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7450
total energy-change (2. order) :-0.1590333E-02 (-0.2403294E-05)
number of electron 674.0000010 magnetization -0.0064676
augmentation part 200.2068528 magnetization -0.0055169
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.028680 electrons x Angstroem
Tr[quadrupol] -14358.067477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 0.844971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19039E-02 rms(broyden)= 0.19036E-02
rms(prec ) = 0.23095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
15.9147 12.0808 2.7508 2.4662 1.5521 1.5521 2.0373 1.5912 1.5912 1.0729
1.0729 0.7799 0.7799 0.8644 0.8644 0.6575 0.5777 0.5777 0.5116 0.5116
0.4339 0.4339 0.1391 0.3802 0.1667 0.1711 0.1786 0.1834 0.3483 0.3399
0.2129 0.3023 0.3023 0.2834 0.2817 0.2659 0.2344 0.2448 0.2478 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49727057
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403726.70803245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69526649
PAW double counting = 61445.50412727 -59823.85498651
entropy T*S EENTRO = -0.00110777
eigenvalues EBANDS = -2574.07116273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82061962 eV
energy without entropy = -416.81951184 energy(sigma->0) = -416.82025036
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6567
total energy-change (2. order) :-0.7153850E-03 (-0.1002899E-05)
number of electron 674.0000010 magnetization -0.0075414
augmentation part 200.2066323 magnetization -0.0041210
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.026753 electrons x Angstroem
Tr[quadrupol] -14358.077375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction 0.708371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14108E-02 rms(broyden)= 0.14104E-02
rms(prec ) = 0.15903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
16.0554 12.1649 2.7870 2.6983 1.5824 1.5824 2.0774 1.6823 1.6823 1.0717
1.0717 0.9811 0.9811 0.7759 0.7759 0.6782 0.5814 0.5814 0.4962 0.4962
0.4457 0.4457 0.1388 0.3945 0.3799 0.1667 0.1711 0.1786 0.1834 0.3435
0.2129 0.3284 0.3010 0.3010 0.2814 0.2798 0.2660 0.2344 0.2448 0.2480
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.36067347
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403727.33786154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69797282
PAW double counting = 61445.06840223 -59823.41754689
entropy T*S EENTRO = -0.00109381
eigenvalues EBANDS = -2573.30988680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82133500 eV
energy without entropy = -416.82024119 energy(sigma->0) = -416.82097040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6663
total energy-change (2. order) :-0.8409533E-03 (-0.7252312E-06)
number of electron 674.0000010 magnetization -0.0158684
augmentation part 200.2063905 magnetization -0.0122452
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.025021 electrons x Angstroem
Tr[quadrupol] -14358.073426
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.438539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10649E-02 rms(broyden)= 0.10644E-02
rms(prec ) = 0.12606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
15.8296 12.1771 3.0967 2.7345 2.1564 1.6180 1.6180 1.6872 1.6872 1.0826
1.0826 1.1689 0.7770 0.7770 0.9000 0.9000 0.6127 0.6127 0.6201 0.4825
0.4825 0.4336 0.4336 0.1365 0.3791 0.3539 0.3539 0.1667 0.1711 0.1784
0.1834 0.2129 0.3160 0.3009 0.3009 0.2795 0.2795 0.2662 0.2344 0.2447
0.2480 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.09084370
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403727.76890806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69859719
PAW double counting = 61444.86377997 -59823.21361085
entropy T*S EENTRO = -0.00110077
eigenvalues EBANDS = -2572.60978264
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82217595 eV
energy without entropy = -416.82107519 energy(sigma->0) = -416.82180903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6108
total energy-change (2. order) :-0.4854104E-03 (-0.4026700E-06)
number of electron 674.0000010 magnetization -0.0189346
augmentation part 200.2063711 magnetization -0.0136355
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.022617 electrons x Angstroem
Tr[quadrupol] -14358.116119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 1.206153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19586E-02 rms(broyden)= 0.19583E-02
rms(prec ) = 0.26671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
15.9780 12.1470 3.5389 2.7239 2.1623 1.6093 1.6093 1.6349 1.6349 1.6030
1.0851 1.0851 0.9329 0.9329 0.7737 0.7737 0.6347 0.5943 0.5943 0.0675
0.5413 0.4618 0.4618 0.4477 0.3837 0.3837 0.3543 0.3501 0.1666 0.1712
0.1786 0.1833 0.2123 0.3088 0.3070 0.2344 0.2914 0.2815 0.2660 0.2750
0.2447 0.2490 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85846146
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403727.99398493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69886470
PAW double counting = 61444.75735201 -59823.10749690
entropy T*S EENTRO = -0.00110122
eigenvalues EBANDS = -2573.15276200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82266136 eV
energy without entropy = -416.82156014 energy(sigma->0) = -416.82229429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4684
total energy-change (2. order) :-0.3299760E-03 (-0.2315994E-06)
number of electron 674.0000010 magnetization -0.0167882
augmentation part 200.2063447 magnetization -0.0111622
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.020898 electrons x Angstroem
Tr[quadrupol] -14358.133673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.426238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18011E-02 rms(broyden)= 0.18008E-02
rms(prec ) = 0.24677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
16.0341 12.1569 4.1566 2.7165 1.6209 1.6209 2.1323 1.9940 1.5506 1.5506
1.0738 1.0738 0.9720 0.9720 0.7868 0.7868 0.6164 0.6164 0.6502 0.6077
0.4719 0.4719 0.0841 0.4516 0.3877 0.3877 0.3836 0.1666 0.1712 0.1786
0.1833 0.2120 0.3410 0.3410 0.2338 0.3092 0.3004 0.2941 0.2815 0.2657
0.2446 0.2491 0.2467 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.07854844
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.16237979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69922854
PAW double counting = 61444.70090987 -59823.05124286
entropy T*S EENTRO = -0.00109871
eigenvalues EBANDS = -2573.20496233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82299134 eV
energy without entropy = -416.82189263 energy(sigma->0) = -416.82262510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.1407455E-03 (-0.1180159E-06)
number of electron 674.0000010 magnetization -0.0119269
augmentation part 200.2063129 magnetization -0.0070562
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.020426 electrons x Angstroem
Tr[quadrupol] -14358.142520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.515910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10296E-02 rms(broyden)= 0.10291E-02
rms(prec ) = 0.12104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
11.3801 11.3801 4.1347 2.6369 1.6378 1.6378 2.0131 1.8591 1.4901 0.9061
0.9061 0.9939 0.9131 0.7058 0.7058 0.7331 0.6722 0.6722 0.0550 0.5235
0.5235 0.4415 0.4415 0.1666 0.1712 0.1782 0.1834 0.3953 0.3717 0.3462
0.3250 0.3095 0.2365 0.2403 0.2499 0.2465 0.2937 0.2858 0.2714 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16822173
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.27330757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69960767
PAW double counting = 61444.68351351 -59823.03407739
entropy T*S EENTRO = -0.00109784
eigenvalues EBANDS = -2573.18399771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82313209 eV
energy without entropy = -416.82203424 energy(sigma->0) = -416.82276614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5789
total energy-change (2. order) :-0.7463252E-04 (-0.2291945E-06)
number of electron 674.0000010 magnetization -0.0099804
augmentation part 200.2063031 magnetization -0.0059605
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.020556 electrons x Angstroem
Tr[quadrupol] -14358.145877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.525558 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96869E-03 rms(broyden)= 0.96809E-03
rms(prec ) = 0.12067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
11.4409 11.4409 4.1309 2.6410 1.6436 1.6436 2.0745 1.8770 1.4883 0.9144
0.9144 0.9990 0.9014 0.7103 0.7103 0.7394 0.6880 0.6880 0.0315 0.5786
0.5257 0.4813 0.4813 0.3844 0.3844 0.1666 0.1712 0.1781 0.1834 0.3358
0.3358 0.3139 0.3087 0.2929 0.2781 0.2723 0.2630 0.2364 0.2400 0.2501
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.17786881
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.42390707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70007396
PAW double counting = 61444.70266817 -59823.05394373
entropy T*S EENTRO = -0.00109340
eigenvalues EBANDS = -2573.04287897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82320672 eV
energy without entropy = -416.82211332 energy(sigma->0) = -416.82284225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2621
total energy-change (2. order) :-0.2045145E-04 (-0.1434937E-07)
number of electron 674.0000010 magnetization -0.0080390
augmentation part 200.2063289 magnetization -0.0045505
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.020617 electrons x Angstroem
Tr[quadrupol] -14358.144064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 1.530106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73666E-03 rms(broyden)= 0.73597E-03
rms(prec ) = 0.87185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
11.4487 11.4487 4.1299 2.6381 2.2122 1.6439 1.6439 1.9560 1.4797 0.9291
0.9291 1.0155 0.8954 0.8954 0.7247 0.7247 0.7106 0.6490 0.6490 0.0404
0.5150 0.5150 0.4831 0.3881 0.3649 0.3507 0.3507 0.1666 0.1711 0.1778
0.1835 0.3413 0.3142 0.3077 0.2930 0.2718 0.2776 0.2608 0.2363 0.2397
0.2495 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18241712
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.39857491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69992286
PAW double counting = 61444.67943424 -59823.03025403
entropy T*S EENTRO = -0.00109426
eigenvalues EBANDS = -2573.07308370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82322717 eV
energy without entropy = -416.82213291 energy(sigma->0) = -416.82286242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) :-0.6132400E-04 (-0.3029266E-07)
number of electron 674.0000010 magnetization -0.0044879
augmentation part 200.2063744 magnetization -0.0015891
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.020978 electrons x Angstroem
Tr[quadrupol] -14358.138957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.494301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87940E-03 rms(broyden)= 0.87881E-03
rms(prec ) = 0.11678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
11.4507 11.4507 4.1364 2.6446 2.3410 1.5984 1.5984 1.9837 1.4834 0.9660
0.9660 1.0478 1.0478 0.9153 0.7307 0.7307 0.7288 0.6642 0.6642 0.6402
0.0412 0.4940 0.4787 0.4163 0.4163 0.3903 0.1665 0.1712 0.1778 0.1832
0.3472 0.3472 0.2284 0.3147 0.3080 0.2372 0.2457 0.2514 0.2514 0.2933
0.2783 0.2783 0.2706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.14661191
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.38283437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69970549
PAW double counting = 61444.65890156 -59823.00936261
entropy T*S EENTRO = -0.00109199
eigenvalues EBANDS = -2573.05322399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82328849 eV
energy without entropy = -416.82219650 energy(sigma->0) = -416.82292450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3434
total energy-change (2. order) :-0.4674607E-04 (-0.5159614E-07)
number of electron 674.0000010 magnetization -0.0037380
augmentation part 200.2063671 magnetization -0.0018151
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.021113 electrons x Angstroem
Tr[quadrupol] -14358.133253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.440961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51458E-03 rms(broyden)= 0.51358E-03
rms(prec ) = 0.65235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
11.4414 11.4414 4.1690 2.7080 2.4526 1.5869 1.5869 2.0455 1.4812 1.1573
1.1573 1.0110 1.0110 0.9146 0.7456 0.7456 0.7607 0.6907 0.6907 0.6578
0.6152 0.0456 0.4795 0.4534 0.4151 0.3882 0.1665 0.1712 0.1773 0.1833
0.3507 0.3401 0.3401 0.2203 0.3132 0.3093 0.2360 0.2916 0.2456 0.2510
0.2510 0.2665 0.2722 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.09327148
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.38119791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69961096
PAW double counting = 61444.65204119 -59823.00211294
entropy T*S EENTRO = -0.00109209
eigenvalues EBANDS = -2573.00186143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82333524 eV
energy without entropy = -416.82224315 energy(sigma->0) = -416.82297121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3581
total energy-change (2. order) :-0.1006095E-03 (-0.5934714E-07)
number of electron 674.0000010 magnetization -0.0026423
augmentation part 200.2063641 magnetization -0.0011620
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.021340 electrons x Angstroem
Tr[quadrupol] -14358.127233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.392743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40013E-03 rms(broyden)= 0.39885E-03
rms(prec ) = 0.46676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
12.0532 4.1173 4.1173 2.7045 2.1313 2.1313 1.2042 1.2042 1.4674 1.4674
1.1884 0.7255 0.7255 0.8017 0.8017 0.7500 0.0422 0.6492 0.6212 0.6212
0.5064 0.4533 0.4533 0.4036 0.1666 0.1714 0.1829 0.1983 0.3559 0.3426
0.3263 0.3105 0.3004 0.2795 0.2725 0.2410 0.2566 0.2566 0.2523 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04505341
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.38721569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69955111
PAW double counting = 61444.62893031 -59822.97861217
entropy T*S EENTRO = -0.00109352
eigenvalues EBANDS = -2572.94805481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82343585 eV
energy without entropy = -416.82234233 energy(sigma->0) = -416.82307134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.9138427E-04 (-0.4122883E-07)
number of electron 674.0000010 magnetization -0.0017826
augmentation part 200.2063750 magnetization -0.0007464
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.021599 electrons x Angstroem
Tr[quadrupol] -14358.120804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.345216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29455E-03 rms(broyden)= 0.29280E-03
rms(prec ) = 0.32542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
12.1073 4.3057 4.3057 2.9274 2.0602 2.0602 1.3311 1.3311 1.4137 1.4137
1.2469 0.7236 0.7236 0.8640 0.8640 0.7651 0.0401 0.6678 0.6228 0.6228
0.5377 0.4599 0.4599 0.4359 0.3828 0.3632 0.1665 0.1714 0.1829 0.1937
0.3331 0.3200 0.3112 0.3005 0.2771 0.2717 0.2399 0.2613 0.2509 0.2509
0.2502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.99752573
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.37984656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69943738
PAW double counting = 61444.64732982 -59822.99690705
entropy T*S EENTRO = -0.00109362
eigenvalues EBANDS = -2572.90797844
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82352723 eV
energy without entropy = -416.82243361 energy(sigma->0) = -416.82316269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3454
total energy-change (2. order) :-0.7281133E-04 (-0.4817773E-07)
number of electron 674.0000010 magnetization -0.0001385
augmentation part 200.2063669 magnetization 0.0005574
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.021930 electrons x Angstroem
Tr[quadrupol] -14358.111871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.234953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39636E-03 rms(broyden)= 0.39506E-03
rms(prec ) = 0.53946E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1380
12.1965 4.1435 4.1435 3.0563 2.0298 1.8559 1.8559 1.5090 1.5090 1.1929
1.1929 1.1878 0.7228 0.7228 0.8182 0.8088 0.6690 0.6690 0.0409 0.6049
0.5371 0.5371 0.4562 0.4562 0.4083 0.3697 0.3616 0.1665 0.1715 0.1828
0.1920 0.3333 0.2260 0.3131 0.3046 0.2886 0.2613 0.2465 0.2512 0.2492
0.2772 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.88726251
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.38225366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69940799
PAW double counting = 61444.67963289 -59823.02919684
entropy T*S EENTRO = -0.00109320
eigenvalues EBANDS = -2572.79536524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82360004 eV
energy without entropy = -416.82250685 energy(sigma->0) = -416.82323565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3243
total energy-change (2. order) :-0.4970725E-04 (-0.3526539E-07)
number of electron 674.0000010 magnetization -0.0013357
augmentation part 200.2063313 magnetization -0.0011137
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.022059 electrons x Angstroem
Tr[quadrupol] -14358.106324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.176415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18539E-03 rms(broyden)= 0.18260E-03
rms(prec ) = 0.24611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
12.2845 4.1978 4.1978 3.7201 2.0720 1.9708 1.9708 1.4746 1.4746 1.2939
1.2939 1.1866 0.7334 0.7334 0.8048 0.7240 0.7047 0.7047 0.6280 0.6280
0.0404 0.5395 0.4516 0.4516 0.4699 0.3997 0.3650 0.1665 0.1715 0.1827
0.2020 0.1921 0.3332 0.3222 0.3082 0.3021 0.2773 0.2745 0.2745 0.2629
0.2457 0.2489 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.82872435
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.38345076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69943569
PAW double counting = 61444.72110280 -59823.07074578
entropy T*S EENTRO = -0.00109416
eigenvalues EBANDS = -2572.73562740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82364975 eV
energy without entropy = -416.82255559 energy(sigma->0) = -416.82328503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2934
total energy-change (2. order) :-0.3648720E-04 (-0.3064618E-07)
number of electron 674.0000010 magnetization -0.0009798
augmentation part 200.2063295 magnetization -0.0005582
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.022165 electrons x Angstroem
Tr[quadrupol] -14358.101532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.115934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13359E-03 rms(broyden)= 0.12970E-03
rms(prec ) = 0.14560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
12.3121 4.7186 3.8839 3.8839 2.0660 1.9751 1.9751 1.5116 1.5116 1.3476
1.3476 1.2469 0.7276 0.7276 0.8009 0.8009 0.7024 0.7024 0.0427 0.6651
0.6252 0.5396 0.4946 0.4565 0.4565 0.3989 0.3769 0.1716 0.1665 0.1826
0.1893 0.1930 0.3398 0.3298 0.3108 0.3108 0.3019 0.2765 0.2722 0.2414
0.2595 0.2496 0.2496 0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76824264
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.37726893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69937089
PAW double counting = 61444.72682227 -59823.07654543
entropy T*S EENTRO = -0.00109462
eigenvalues EBANDS = -2572.68121855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82368624 eV
energy without entropy = -416.82259162 energy(sigma->0) = -416.82332136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.1605636E-04 (-0.1117329E-07)
number of electron 674.0000010 magnetization -0.0001263
augmentation part 200.2063297 magnetization 0.0001898
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.022251 electrons x Angstroem
Tr[quadrupol] -14358.097418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.053862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13536E-03 rms(broyden)= 0.13152E-03
rms(prec ) = 0.16833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
12.0860 6.0375 4.0477 4.0477 2.1688 2.0345 2.0345 1.4114 1.2681 1.1741
0.8969 0.7687 0.7687 0.6637 0.6637 0.6911 0.6911 0.0369 0.5804 0.5804
0.5207 0.4504 0.4504 0.4193 0.4193 0.1665 0.1713 0.1796 0.1950 0.3496
0.2209 0.3254 0.3014 0.3014 0.2822 0.2635 0.2536 0.2471 0.2491 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70617109
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.37387039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69933314
PAW double counting = 61444.73204879 -59823.08180282
entropy T*S EENTRO = -0.00109392
eigenvalues EBANDS = -2572.62249370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82370230 eV
energy without entropy = -416.82260838 energy(sigma->0) = -416.82333766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2647
total energy-change (2. order) :-0.1696037E-04 (-0.1534932E-07)
number of electron 674.0000010 magnetization -0.0003110
augmentation part 200.2063201 magnetization -0.0002262
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.022514 electrons x Angstroem
Tr[quadrupol] -14358.062571
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.394604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15717E-03 rms(broyden)= 0.15388E-03
rms(prec ) = 0.22017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2333
12.1058 6.4584 4.5029 3.9606 2.2068 1.9816 1.9816 1.5682 1.4301 1.1714
1.1714 0.8106 0.8106 0.6724 0.6724 0.6859 0.6859 0.6217 0.6217 0.0401
0.5365 0.4508 0.4508 0.4441 0.3809 0.3809 0.3556 0.1665 0.1712 0.1755
0.1947 0.2076 0.3161 0.3031 0.2986 0.2539 0.2468 0.2490 0.2637 0.2814
0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.04691236
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.37731516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69934554
PAW double counting = 61444.73590792 -59823.08577033
entropy T*S EENTRO = -0.00109462
eigenvalues EBANDS = -2571.95971048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82371926 eV
energy without entropy = -416.82262464 energy(sigma->0) = -416.82335438
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3222
total energy-change (2. order) :-0.2139637E-04 (-0.4396216E-07)
number of electron 674.0000010 magnetization -0.0003557
augmentation part 200.2063172 magnetization -0.0002717
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.022330 electrons x Angstroem
Tr[quadrupol] -14358.051209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.191505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34284E-03 rms(broyden)= 0.34132E-03
rms(prec ) = 0.49921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2315
12.1359 6.6495 4.2528 4.2528 2.2291 1.9685 1.9685 1.8096 1.3865 1.2244
1.2244 0.6855 0.6855 0.7791 0.7791 0.8162 0.0209 0.6660 0.6031 0.6016
0.6016 0.5081 0.4724 0.4724 0.4282 0.1665 0.1712 0.1754 0.3771 0.3729
0.3516 0.1947 0.2076 0.3158 0.2998 0.2998 0.2811 0.2767 0.2653 0.2462
0.2521 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.84381399
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.36636782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69927698
PAW double counting = 61444.72496367 -59823.07478761
entropy T*S EENTRO = -0.00109584
eigenvalues EBANDS = -2571.76754954
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82374065 eV
energy without entropy = -416.82264481 energy(sigma->0) = -416.82337537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2326
total energy-change (2. order) :-0.6963448E-05 (-0.5326881E-08)
number of electron 674.0000010 magnetization -0.0003557
augmentation part 200.2063172 magnetization -0.0002717
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.022340 electrons x Angstroem
Tr[quadrupol] -14358.047792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.124938 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77724670
Ewald energy TEWEN = 353851.16737220
-Hartree energ DENC = -403728.36979262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.69928543
PAW double counting = 61444.71697044 -59823.06681213
entropy T*S EENTRO = -0.00109552
eigenvalues EBANDS = -2571.69755542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82374762 eV
energy without entropy = -416.82265209 energy(sigma->0) = -416.82338244
--------------------------------------------------------------------------------------------------------
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 -73.9228 2 -73.9149 3 -73.9161 4 -73.9264 5 -73.9227
6 -73.9257 7 -73.9202 8 -73.9248 9 -73.9332 10 -73.9134
11 -73.9248 12 -73.9117 13 -73.9293 14 -73.9236 15 -73.9275
16 -73.9169 17 -74.4369 18 -74.4507 19 -74.4320 20 -74.4372
21 -74.4355 22 -74.4464 23 -74.4306 24 -74.4497 25 -74.4381
26 -74.4361 27 -74.4409 28 -74.4369 29 -74.4492 30 -74.4450
31 -74.4444 32 -74.4462 33 -74.4584 34 -74.4364 35 -74.4631
36 -74.4423 37 -74.4364 38 -74.4286 39 -74.4395 40 -74.4405
41 -74.4393 42 -74.4349 43 -74.4418 44 -74.4310 45 -74.4258
46 -74.4388 47 -74.4661 48 -74.4298 49 -73.9286 50 -73.9134
51 -73.9562 52 -73.9262 53 -73.9928 54 -73.8923 55 -73.9326
56 -73.9249 57 -73.9235 58 -73.9210 59 -73.9245 60 -73.9250
61 -73.9321 62 -73.9773 63 -73.9063 64 -73.9308 65 -40.8797
66 -39.1370 67 -39.4652 68 -40.0604 69 -76.4425 70 -76.3125
71 -76.7598 72 -75.9186 73 -94.9717
E-fermi : -0.2720 XC(G=0): -5.1283 alpha+bet : -5.3836
Fermi energy: -0.2720221842
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4597 1.00000
2 -21.0808 1.00000
3 -20.7638 1.00000
4 -19.8987 1.00000
5 -12.1402 1.00000
6 -9.8728 1.00000
7 -9.4949 1.00000
8 -8.5692 1.00000
9 -8.5076 1.00000
10 -8.0356 1.00000
11 -8.0323 1.00000
12 -8.0304 1.00000
13 -8.0293 1.00000
14 -8.0279 1.00000
15 -8.0229 1.00000
16 -7.4217 1.00000
17 -7.3511 1.00000
18 -7.2186 1.00000
19 -7.1022 1.00000
20 -7.0997 1.00000
21 -7.0966 1.00000
22 -6.9622 1.00000
23 -6.9581 1.00000
24 -6.9575 1.00000
25 -6.9520 1.00000
26 -6.9411 1.00000
27 -6.9394 1.00000
28 -6.9370 1.00000
29 -6.9346 1.00000
30 -6.9320 1.00000
31 -6.6909 1.00000
32 -6.4983 1.00000
33 -6.4960 1.00000
34 -6.4950 1.00000
35 -6.3916 1.00000
36 -6.2229 1.00000
37 -6.1969 1.00000
38 -6.1953 1.00000
39 -6.1918 1.00000
40 -6.1915 1.00000
41 -6.1887 1.00000
42 -6.1878 1.00000
43 -6.1848 1.00000
44 -6.1836 1.00000
45 -6.1826 1.00000
46 -6.1807 1.00000
47 -6.1776 1.00000
48 -6.1770 1.00000
49 -6.1734 1.00000
50 -6.1726 1.00000
51 -6.0937 1.00000
52 -6.0882 1.00000
53 -6.0869 1.00000
54 -6.0319 1.00000
55 -6.0292 1.00000
56 -6.0263 1.00000
57 -6.0240 1.00000
58 -6.0218 1.00000
59 -6.0192 1.00000
60 -5.8772 1.00000
61 -5.8361 1.00000
62 -5.8326 1.00000
63 -5.8294 1.00000
64 -5.8245 1.00000
65 -5.8211 1.00000
66 -5.7115 1.00000
67 -5.7085 1.00000
68 -5.7050 1.00000
69 -5.7032 1.00000
70 -5.6995 1.00000
71 -5.6991 1.00000
72 -5.4567 1.00000
73 -5.3601 1.00000
74 -5.3578 1.00000
75 -5.3549 1.00000
76 -5.3533 1.00000
77 -5.3528 1.00000
78 -5.3352 1.00000
79 -5.2642 1.00000
80 -5.2605 1.00000
81 -5.2243 1.00000
82 -5.2082 1.00000
83 -5.2029 1.00000
84 -5.1934 1.00000
85 -5.1914 1.00000
86 -5.1900 1.00000
87 -5.1779 1.00000
88 -5.1573 1.00000
89 -5.1538 1.00000
90 -5.1509 1.00000
91 -5.1505 1.00000
92 -5.1489 1.00000
93 -5.1306 1.00000
94 -4.7599 1.00000
95 -4.7548 1.00000
96 -4.7485 1.00000
97 -4.7399 1.00000
98 -4.7384 1.00000
99 -4.7348 1.00000
100 -4.6947 1.00000
101 -4.6929 1.00000
102 -4.6882 1.00000
103 -4.6862 1.00000
104 -4.6844 1.00000
105 -4.6817 1.00000
106 -4.6802 1.00000
107 -4.6789 1.00000
108 -4.6781 1.00000
109 -4.6766 1.00000
110 -4.6709 1.00000
111 -4.6538 1.00000
112 -4.5588 1.00000
113 -4.5540 1.00000
114 -4.5500 1.00000
115 -4.5479 1.00000
116 -4.5473 1.00000
117 -4.5439 1.00000
118 -4.3069 1.00000
119 -4.2806 1.00000
120 -4.2648 1.00000
121 -4.2636 1.00000
122 -4.2573 1.00000
123 -4.2506 1.00000
124 -4.2479 1.00000
125 -4.2444 1.00000
126 -4.2412 1.00000
127 -4.1779 1.00000
128 -4.1756 1.00000
129 -4.1679 1.00000
130 -4.1320 1.00000
131 -4.1254 1.00000
132 -4.1118 1.00000
133 -4.1006 1.00000
134 -4.0992 1.00000
135 -4.0932 1.00000
136 -4.0930 1.00000
137 -4.0296 1.00000
138 -3.9777 1.00000
139 -3.9567 1.00000
140 -3.9548 1.00000
141 -3.9508 1.00000
142 -3.9504 1.00000
143 -3.9449 1.00000
144 -3.9365 1.00000
145 -3.9363 1.00000
146 -3.9187 1.00000
147 -3.8707 1.00000
148 -3.8250 1.00000
149 -3.8230 1.00000
150 -3.7284 1.00000
151 -3.7249 1.00000
152 -3.7197 1.00000
153 -3.7181 1.00000
154 -3.7157 1.00000
155 -3.7105 1.00000
156 -3.6326 1.00000
157 -3.6265 1.00000
158 -3.6212 1.00000
159 -3.4829 1.00000
160 -3.4705 1.00000
161 -3.4685 1.00000
162 -3.4654 1.00000
163 -3.4639 1.00000
164 -3.4601 1.00000
165 -3.4285 1.00000
166 -3.3741 1.00000
167 -3.3642 1.00000
168 -3.3632 1.00000
169 -3.3542 1.00000
170 -3.3488 1.00000
171 -3.3462 1.00000
172 -3.3428 1.00000
173 -3.3099 1.00000
174 -3.3015 1.00000
175 -3.2903 1.00000
176 -3.2829 1.00000
177 -3.2766 1.00000
178 -3.2740 1.00000
179 -3.2720 1.00000
180 -3.2706 1.00000
181 -3.2684 1.00000
182 -3.2657 1.00000
183 -3.2653 1.00000
184 -3.2625 1.00000
185 -3.2602 1.00000
186 -3.2574 1.00000
187 -3.2535 1.00000
188 -3.2513 1.00000
189 -3.2484 1.00000
190 -3.2444 1.00000
191 -3.2429 1.00000
192 -3.2398 1.00000
193 -3.2134 1.00000
194 -3.1606 1.00000
195 -3.1384 1.00000
196 -3.1332 1.00000
197 -3.1282 1.00000
198 -3.1235 1.00000
199 -3.1206 1.00000
200 -3.1078 1.00000
201 -3.0936 1.00000
202 -3.0719 1.00000
203 -3.0640 1.00000
204 -3.0578 1.00000
205 -3.0502 1.00000
206 -3.0413 1.00000
207 -3.0043 1.00000
208 -2.9869 1.00000
209 -2.9742 1.00000
210 -2.9627 1.00000
211 -2.9590 1.00000
212 -2.9451 1.00000
213 -2.9393 1.00000
214 -2.9348 1.00000
215 -2.9192 1.00000
216 -2.8458 1.00000
217 -2.7175 1.00000
218 -2.5672 1.00000
219 -2.5667 1.00000
220 -2.5602 1.00000
221 -2.5569 1.00000
222 -2.5545 1.00000
223 -2.5527 1.00000
224 -2.5036 1.00000
225 -2.5019 1.00000
226 -2.4957 1.00000
227 -2.4947 1.00000
228 -2.4923 1.00000
229 -2.4851 1.00000
230 -2.4430 1.00000
231 -2.4368 1.00000
232 -2.4312 1.00000
233 -2.3866 1.00000
234 -2.3744 1.00000
235 -2.3626 1.00000
236 -2.2991 1.00000
237 -2.2960 1.00000
238 -2.2899 1.00000
239 -2.2865 1.00000
240 -2.2856 1.00000
241 -2.2840 1.00000
242 -2.2793 1.00000
243 -2.2072 1.00000
244 -2.2007 1.00000
245 -2.1986 1.00000
246 -2.1884 1.00000
247 -2.1468 1.00000
248 -2.0763 1.00000
249 -1.9215 1.00000
250 -1.9094 1.00000
251 -1.9046 1.00000
252 -1.9000 1.00000
253 -1.8983 1.00000
254 -1.8948 1.00000
255 -1.8607 1.00000
256 -1.8407 1.00000
257 -1.8250 1.00000
258 -1.8249 1.00000
259 -1.8170 1.00000
260 -1.8147 1.00000
261 -1.8130 1.00000
262 -1.8102 1.00000
263 -1.7875 1.00000
264 -1.7856 1.00000
265 -1.7816 1.00000
266 -1.7791 1.00000
267 -1.7782 1.00000
268 -1.7713 1.00000
269 -1.6159 1.00000
270 -1.6103 1.00000
271 -1.6061 1.00000
272 -1.6016 1.00000
273 -1.5977 1.00000
274 -1.5960 1.00000
275 -1.5531 1.00000
276 -1.5415 1.00000
277 -1.5385 1.00000
278 -1.5328 1.00000
279 -1.5297 1.00000
280 -1.4997 1.00000
281 -1.4941 1.00000
282 -1.4864 1.00000
283 -1.4844 1.00000
284 -1.4784 1.00000
285 -1.4687 1.00000
286 -1.4602 1.00000
287 -1.4500 1.00000
288 -1.3532 1.00000
289 -1.3350 1.00000
290 -1.3315 1.00000
291 -1.3268 1.00000
292 -1.3233 1.00000
293 -1.3164 1.00000
294 -1.3119 1.00000
295 -1.2177 1.00000
296 -1.2143 1.00000
297 -1.2102 1.00000
298 -1.0404 1.00000
299 -1.0269 1.00000
300 -1.0098 1.00000
301 -0.8131 1.00000
302 -0.8078 1.00000
303 -0.8051 1.00000
304 -0.8041 1.00000
305 -0.8010 1.00000
306 -0.7999 1.00000
307 -0.7407 1.00000
308 -0.7365 1.00000
309 -0.6654 1.00000
310 -0.6169 1.00000
311 -0.6125 1.00000
312 -0.6050 1.00000
313 -0.6025 1.00000
314 -0.5893 1.00000
315 -0.5528 1.00000
316 -0.4908 1.00000
317 -0.4822 1.00000
318 -0.4560 1.00000
319 -0.4048 1.00056
320 -0.4027 1.00069
321 -0.4009 1.00081
322 -0.2989 0.89003
323 -0.2847 0.70721
324 -0.2411 0.07167
325 -0.2399 0.06203
326 -0.2366 0.03712
327 -0.2342 0.02182
328 -0.2316 0.00797
329 -0.2292 -0.00326
330 -0.2259 -0.01496
331 -0.2250 -0.01785
332 -0.2240 -0.02044
333 -0.2165 -0.03310
334 -0.2149 -0.03428
335 -0.2075 -0.03485
336 -0.1716 -0.00780
337 -0.1706 -0.00727
338 -0.1672 -0.00577
339 -0.0333 -0.00000
340 -0.0141 -0.00000
341 -0.0018 -0.00000
342 0.0047 -0.00000
343 0.0072 -0.00000
344 0.0083 -0.00000
345 0.0104 -0.00000
346 0.0169 -0.00000
347 0.0257 -0.00000
348 0.0286 -0.00000
349 0.0321 -0.00000
350 0.0337 -0.00000
351 0.0374 -0.00000
352 0.0393 -0.00000
353 0.1138 -0.00000
354 0.3128 -0.00000
355 0.3156 -0.00000
356 0.3173 -0.00000
357 0.3411 -0.00000
358 0.3416 -0.00000
359 0.3433 -0.00000
360 0.4024 -0.00000
361 0.6715 -0.00000
362 0.6843 -0.00000
363 0.7061 -0.00000
364 1.7950 0.00000
365 1.7961 0.00000
366 1.7975 0.00000
367 1.7981 0.00000
368 1.7989 0.00000
369 1.8003 0.00000
370 2.0052 0.00000
371 2.0771 0.00000
372 2.1035 0.00000
373 2.1126 0.00000
374 2.1190 0.00000
375 2.1232 0.00000
376 2.1354 0.00000
377 2.1585 0.00000
378 2.2287 0.00000
379 2.3155 0.00000
380 2.3289 0.00000
381 2.3307 0.00000
382 2.3376 0.00000
383 2.3409 0.00000
384 2.3904 0.00000
385 2.4614 0.00000
386 2.4670 0.00000
387 2.4773 0.00000
388 2.7899 0.00000
389 2.8067 0.00000
390 2.8178 0.00000
391 2.9436 0.00000
392 3.4047 0.00000
393 3.4330 0.00000
394 3.4476 0.00000
395 3.4643 0.00000
396 3.4902 0.00000
397 3.5201 0.00000
398 4.2687 0.00000
399 4.4015 0.00000
400 4.4097 0.00000
401 4.4328 0.00000
402 4.4650 0.00000
403 4.5090 0.00000
404 4.7294 0.00000
405 4.8840 0.00000
406 5.1517 0.00000
407 5.2176 0.00000
408 5.2664 0.00000
409 5.3005 0.00000
410 5.3237 0.00000
411 5.3529 0.00000
412 5.3574 0.00000
413 5.5820 0.00000
414 5.6193 0.00000
415 5.7481 0.00000
416 5.7608 0.00000
417 5.7942 0.00000
418 5.8405 0.00000
419 5.8609 0.00000
420 5.8860 0.00000
421 6.0861 0.00000
422 6.1479 0.00000
423 6.2593 0.00000
424 6.2883 0.00000
425 6.3420 0.00000
426 6.3729 0.00000
427 6.3982 0.00000
428 6.4464 0.00000
429 6.4910 0.00000
430 6.5563 0.00000
431 6.7557 0.00000
432 6.8307 0.00000
433 6.8403 0.00000
434 6.8723 0.00000
435 6.8816 0.00000
436 6.9696 0.00000
437 7.0342 0.00000
438 7.0829 0.00000
439 7.1172 0.00000
440 7.1299 0.00000
441 7.2198 0.00000
442 7.2624 0.00000
443 7.3158 0.00000
444 7.3585 0.00000
445 7.4124 0.00000
446 7.4370 0.00000
447 7.4670 0.00000
448 7.4901 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4596 1.00000
2 -21.0807 1.00000
3 -20.7636 1.00000
4 -19.8986 1.00000
5 -12.1401 1.00000
6 -9.6329 1.00000
7 -9.4914 1.00000
8 -8.9462 1.00000
9 -8.5691 1.00000
10 -8.3361 1.00000
11 -8.3343 1.00000
12 -8.2686 1.00000
13 -7.6345 1.00000
14 -7.4476 1.00000
15 -7.4449 1.00000
16 -7.3187 1.00000
17 -7.2728 1.00000
18 -7.1324 1.00000
19 -7.1164 1.00000
20 -7.1096 1.00000
21 -7.1023 1.00000
22 -7.0809 1.00000
23 -6.9312 1.00000
24 -6.9274 1.00000
25 -6.8745 1.00000
26 -6.7732 1.00000
27 -6.7720 1.00000
28 -6.7360 1.00000
29 -6.7099 1.00000
30 -6.7059 1.00000
31 -6.6982 1.00000
32 -6.6043 1.00000
33 -6.5974 1.00000
34 -6.5639 1.00000
35 -6.4907 1.00000
36 -6.4890 1.00000
37 -6.4773 1.00000
38 -6.3940 1.00000
39 -6.3816 1.00000
40 -6.3714 1.00000
41 -6.3692 1.00000
42 -6.3457 1.00000
43 -6.3420 1.00000
44 -6.2370 1.00000
45 -6.2306 1.00000
46 -6.2219 1.00000
47 -6.1845 1.00000
48 -6.1317 1.00000
49 -6.1238 1.00000
50 -6.0607 1.00000
51 -6.0582 1.00000
52 -6.0346 1.00000
53 -6.0299 1.00000
54 -6.0108 1.00000
55 -6.0069 1.00000
56 -5.9987 1.00000
57 -5.9834 1.00000
58 -5.9707 1.00000
59 -5.9676 1.00000
60 -5.9621 1.00000
61 -5.9559 1.00000
62 -5.9533 1.00000
63 -5.9489 1.00000
64 -5.8739 1.00000
65 -5.8712 1.00000
66 -5.8016 1.00000
67 -5.7980 1.00000
68 -5.7465 1.00000
69 -5.7120 1.00000
70 -5.7017 1.00000
71 -5.6290 1.00000
72 -5.6221 1.00000
73 -5.6121 1.00000
74 -5.6083 1.00000
75 -5.5439 1.00000
76 -5.5411 1.00000
77 -5.4516 1.00000
78 -5.4200 1.00000
79 -5.3916 1.00000
80 -5.3094 1.00000
81 -5.2967 1.00000
82 -5.2433 1.00000
83 -5.2401 1.00000
84 -5.1947 1.00000
85 -5.1822 1.00000
86 -5.1578 1.00000
87 -5.0928 1.00000
88 -5.0848 1.00000
89 -5.0694 1.00000
90 -5.0622 1.00000
91 -5.0265 1.00000
92 -5.0207 1.00000
93 -5.0008 1.00000
94 -4.9836 1.00000
95 -4.9567 1.00000
96 -4.9011 1.00000
97 -4.8968 1.00000
98 -4.8417 1.00000
99 -4.8349 1.00000
100 -4.7957 1.00000
101 -4.7908 1.00000
102 -4.7685 1.00000
103 -4.7631 1.00000
104 -4.7562 1.00000
105 -4.7215 1.00000
106 -4.7179 1.00000
107 -4.6434 1.00000
108 -4.6395 1.00000
109 -4.6131 1.00000
110 -4.5984 1.00000
111 -4.5765 1.00000
112 -4.5703 1.00000
113 -4.5235 1.00000
114 -4.5220 1.00000
115 -4.4871 1.00000
116 -4.3896 1.00000
117 -4.3848 1.00000
118 -4.3757 1.00000
119 -4.3463 1.00000
120 -4.3393 1.00000
121 -4.2816 1.00000
122 -4.2746 1.00000
123 -4.2003 1.00000
124 -4.1932 1.00000
125 -4.1815 1.00000
126 -4.1754 1.00000
127 -4.1527 1.00000
128 -4.1454 1.00000
129 -4.1024 1.00000
130 -4.0834 1.00000
131 -4.0772 1.00000
132 -4.0712 1.00000
133 -4.0646 1.00000
134 -4.0410 1.00000
135 -4.0100 1.00000
136 -4.0039 1.00000
137 -3.9974 1.00000
138 -3.9796 1.00000
139 -3.9604 1.00000
140 -3.9493 1.00000
141 -3.9448 1.00000
142 -3.9193 1.00000
143 -3.8965 1.00000
144 -3.8744 1.00000
145 -3.8436 1.00000
146 -3.7870 1.00000
147 -3.7837 1.00000
148 -3.7711 1.00000
149 -3.7693 1.00000
150 -3.7580 1.00000
151 -3.7531 1.00000
152 -3.7309 1.00000
153 -3.6971 1.00000
154 -3.6841 1.00000
155 -3.6707 1.00000
156 -3.6475 1.00000
157 -3.6409 1.00000
158 -3.6170 1.00000
159 -3.6070 1.00000
160 -3.5720 1.00000
161 -3.5646 1.00000
162 -3.5602 1.00000
163 -3.5549 1.00000
164 -3.5512 1.00000
165 -3.5456 1.00000
166 -3.5122 1.00000
167 -3.5037 1.00000
168 -3.4993 1.00000
169 -3.4523 1.00000
170 -3.4430 1.00000
171 -3.4353 1.00000
172 -3.4257 1.00000
173 -3.4110 1.00000
174 -3.3979 1.00000
175 -3.3935 1.00000
176 -3.3813 1.00000
177 -3.3711 1.00000
178 -3.3604 1.00000
179 -3.3571 1.00000
180 -3.3323 1.00000
181 -3.3045 1.00000
182 -3.2823 1.00000
183 -3.2723 1.00000
184 -3.2579 1.00000
185 -3.2464 1.00000
186 -3.2405 1.00000
187 -3.2357 1.00000
188 -3.2252 1.00000
189 -3.2075 1.00000
190 -3.2019 1.00000
191 -3.1963 1.00000
192 -3.1922 1.00000
193 -3.1831 1.00000
194 -3.1661 1.00000
195 -3.1632 1.00000
196 -3.1498 1.00000
197 -3.1203 1.00000
198 -3.0958 1.00000
199 -3.0674 1.00000
200 -3.0185 1.00000
201 -2.9972 1.00000
202 -2.9660 1.00000
203 -2.9486 1.00000
204 -2.9111 1.00000
205 -2.9014 1.00000
206 -2.8915 1.00000
207 -2.8792 1.00000
208 -2.8482 1.00000
209 -2.8319 1.00000
210 -2.7833 1.00000
211 -2.7776 1.00000
212 -2.7752 1.00000
213 -2.7653 1.00000
214 -2.7492 1.00000
215 -2.6259 1.00000
216 -2.6193 1.00000
217 -2.6092 1.00000
218 -2.6027 1.00000
219 -2.5840 1.00000
220 -2.5616 1.00000
221 -2.4630 1.00000
222 -2.4462 1.00000
223 -2.4421 1.00000
224 -2.4410 1.00000
225 -2.4359 1.00000
226 -2.4310 1.00000
227 -2.4279 1.00000
228 -2.4209 1.00000
229 -2.4039 1.00000
230 -2.4030 1.00000
231 -2.3931 1.00000
232 -2.3645 1.00000
233 -2.3537 1.00000
234 -2.3424 1.00000
235 -2.3265 1.00000
236 -2.3223 1.00000
237 -2.2627 1.00000
238 -2.2371 1.00000
239 -2.2289 1.00000
240 -2.2190 1.00000
241 -2.2131 1.00000
242 -2.1782 1.00000
243 -2.1672 1.00000
244 -2.1373 1.00000
245 -2.0896 1.00000
246 -2.0541 1.00000
247 -2.0293 1.00000
248 -2.0043 1.00000
249 -1.9923 1.00000
250 -1.9807 1.00000
251 -1.9632 1.00000
252 -1.9547 1.00000
253 -1.8727 1.00000
254 -1.8648 1.00000
255 -1.8479 1.00000
256 -1.8184 1.00000
257 -1.7747 1.00000
258 -1.7715 1.00000
259 -1.6851 1.00000
260 -1.6681 1.00000
261 -1.6641 1.00000
262 -1.6413 1.00000
263 -1.6380 1.00000
264 -1.6233 1.00000
265 -1.6206 1.00000
266 -1.5766 1.00000
267 -1.5655 1.00000
268 -1.4957 1.00000
269 -1.4790 1.00000
270 -1.4603 1.00000
271 -1.4554 1.00000
272 -1.4532 1.00000
273 -1.4395 1.00000
274 -1.4073 1.00000
275 -1.3958 1.00000
276 -1.3803 1.00000
277 -1.3747 1.00000
278 -1.3709 1.00000
279 -1.3665 1.00000
280 -1.3571 1.00000
281 -1.3352 1.00000
282 -1.3283 1.00000
283 -1.3195 1.00000
284 -1.2863 1.00000
285 -1.2740 1.00000
286 -1.2499 1.00000
287 -1.2409 1.00000
288 -1.2175 1.00000
289 -1.2067 1.00000
290 -1.1689 1.00000
291 -1.1641 1.00000
292 -1.1232 1.00000
293 -1.1054 1.00000
294 -1.1040 1.00000
295 -1.1014 1.00000
296 -1.0907 1.00000
297 -1.0653 1.00000
298 -0.9445 1.00000
299 -0.9384 1.00000
300 -0.9056 1.00000
301 -0.8895 1.00000
302 -0.8813 1.00000
303 -0.8752 1.00000
304 -0.8515 1.00000
305 -0.8289 1.00000
306 -0.8183 1.00000
307 -0.7728 1.00000
308 -0.7630 1.00000
309 -0.7457 1.00000
310 -0.7137 1.00000
311 -0.7003 1.00000
312 -0.6973 1.00000
313 -0.6899 1.00000
314 -0.6478 1.00000
315 -0.6362 1.00000
316 -0.6322 1.00000
317 -0.5895 1.00000
318 -0.5852 1.00000
319 -0.5755 1.00000
320 -0.5687 1.00000
321 -0.5201 1.00000
322 -0.5130 1.00000
323 -0.4825 1.00000
324 -0.4801 1.00000
325 -0.4602 1.00000
326 -0.4564 1.00000
327 -0.4529 1.00000
328 -0.4380 1.00001
329 -0.4357 1.00002
330 -0.4063 1.00048
331 -0.3997 1.00091
332 -0.3904 1.00205
333 -0.3889 1.00232
334 -0.3846 1.00326
335 -0.3716 1.00823
336 -0.3620 1.01448
337 -0.2819 0.66376
338 -0.2640 0.36654
339 -0.2593 0.29213
340 -0.2555 0.23604
341 -0.2063 -0.03437
342 -0.2016 -0.03150
343 -0.1959 -0.02663
344 -0.1884 -0.01977
345 -0.1857 -0.01741
346 -0.1825 -0.01477
347 -0.1569 -0.00268
348 -0.1540 -0.00211
349 -0.0315 -0.00000
350 -0.0039 -0.00000
351 0.0061 -0.00000
352 0.0315 -0.00000
353 0.0350 -0.00000
354 0.0624 -0.00000
355 0.0670 -0.00000
356 0.0777 -0.00000
357 0.2702 -0.00000
358 0.3844 -0.00000
359 0.4054 -0.00000
360 0.4071 -0.00000
361 0.5069 -0.00000
362 0.5370 -0.00000
363 0.5873 -0.00000
364 0.5943 -0.00000
365 0.6463 -0.00000
366 1.2181 0.00000
367 1.3410 0.00000
368 1.3494 0.00000
369 1.4340 0.00000
370 1.5137 0.00000
371 1.6109 0.00000
372 1.6470 0.00000
373 1.7134 0.00000
374 1.7160 0.00000
375 1.8238 0.00000
376 1.8704 0.00000
377 2.0341 0.00000
378 2.0521 0.00000
379 2.2146 0.00000
380 2.2366 0.00000
381 2.6301 0.00000
382 2.7008 0.00000
383 2.7235 0.00000
384 2.7546 0.00000
385 2.8585 0.00000
386 2.9726 0.00000
387 3.0935 0.00000
388 3.2570 0.00000
389 3.2624 0.00000
390 3.2944 0.00000
391 3.3134 0.00000
392 3.7084 0.00000
393 3.7484 0.00000
394 3.8918 0.00000
395 3.9497 0.00000
396 3.9904 0.00000
397 4.0350 0.00000
398 4.0533 0.00000
399 4.1821 0.00000
400 4.2050 0.00000
401 4.6273 0.00000
402 4.9831 0.00000
403 4.9918 0.00000
404 5.0469 0.00000
405 5.0906 0.00000
406 5.1847 0.00000
407 5.2678 0.00000
408 5.3501 0.00000
409 5.3845 0.00000
410 5.4031 0.00000
411 5.4387 0.00000
412 5.4986 0.00000
413 5.6211 0.00000
414 5.6852 0.00000
415 5.7545 0.00000
416 5.8228 0.00000
417 5.8489 0.00000
418 5.8790 0.00000
419 5.9084 0.00000
420 5.9226 0.00000
421 5.9289 0.00000
422 5.9431 0.00000
423 5.9679 0.00000
424 5.9944 0.00000
425 6.0269 0.00000
426 6.0776 0.00000
427 6.2190 0.00000
428 6.2898 0.00000
429 6.4018 0.00000
430 6.4731 0.00000
431 6.5151 0.00000
432 6.5802 0.00000
433 6.6275 0.00000
434 6.6782 0.00000
435 6.6937 0.00000
436 6.7256 0.00000
437 6.7480 0.00000
438 6.7764 0.00000
439 6.8203 0.00000
440 6.8893 0.00000
441 6.9078 0.00000
442 6.9436 0.00000
443 6.9808 0.00000
444 7.0590 0.00000
445 7.1158 0.00000
446 7.2101 0.00000
447 7.2718 0.00000
448 7.4819 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4597 1.00000
2 -21.0807 1.00000
3 -20.7637 1.00000
4 -19.8986 1.00000
5 -12.1401 1.00000
6 -9.6328 1.00000
7 -9.4914 1.00000
8 -8.9459 1.00000
9 -8.5695 1.00000
10 -8.3366 1.00000
11 -8.3338 1.00000
12 -8.2686 1.00000
13 -7.6339 1.00000
14 -7.4473 1.00000
15 -7.4455 1.00000
16 -7.3192 1.00000
17 -7.2757 1.00000
18 -7.1330 1.00000
19 -7.1161 1.00000
20 -7.1080 1.00000
21 -7.1030 1.00000
22 -7.0758 1.00000
23 -6.9311 1.00000
24 -6.9290 1.00000
25 -6.8743 1.00000
26 -6.7736 1.00000
27 -6.7718 1.00000
28 -6.7364 1.00000
29 -6.7090 1.00000
30 -6.7061 1.00000
31 -6.6969 1.00000
32 -6.6062 1.00000
33 -6.5970 1.00000
34 -6.5637 1.00000
35 -6.4901 1.00000
36 -6.4889 1.00000
37 -6.4774 1.00000
38 -6.3954 1.00000
39 -6.3798 1.00000
40 -6.3705 1.00000
41 -6.3700 1.00000
42 -6.3446 1.00000
43 -6.3424 1.00000
44 -6.2365 1.00000
45 -6.2309 1.00000
46 -6.2167 1.00000
47 -6.1770 1.00000
48 -6.1374 1.00000
49 -6.1238 1.00000
50 -6.0647 1.00000
51 -6.0602 1.00000
52 -6.0406 1.00000
53 -6.0313 1.00000
54 -6.0152 1.00000
55 -6.0064 1.00000
56 -5.9913 1.00000
57 -5.9814 1.00000
58 -5.9718 1.00000
59 -5.9690 1.00000
60 -5.9651 1.00000
61 -5.9548 1.00000
62 -5.9525 1.00000
63 -5.9497 1.00000
64 -5.8798 1.00000
65 -5.8713 1.00000
66 -5.8023 1.00000
67 -5.7991 1.00000
68 -5.7383 1.00000
69 -5.7179 1.00000
70 -5.7007 1.00000
71 -5.6330 1.00000
72 -5.6222 1.00000
73 -5.6127 1.00000
74 -5.6099 1.00000
75 -5.5446 1.00000
76 -5.5406 1.00000
77 -5.4668 1.00000
78 -5.4208 1.00000
79 -5.3830 1.00000
80 -5.3040 1.00000
81 -5.2875 1.00000
82 -5.2420 1.00000
83 -5.2383 1.00000
84 -5.1927 1.00000
85 -5.1903 1.00000
86 -5.1548 1.00000
87 -5.0925 1.00000
88 -5.0859 1.00000
89 -5.0663 1.00000
90 -5.0594 1.00000
91 -5.0233 1.00000
92 -5.0196 1.00000
93 -4.9991 1.00000
94 -4.9918 1.00000
95 -4.9526 1.00000
96 -4.8996 1.00000
97 -4.8959 1.00000
98 -4.8405 1.00000
99 -4.8348 1.00000
100 -4.7948 1.00000
101 -4.7919 1.00000
102 -4.7702 1.00000
103 -4.7594 1.00000
104 -4.7574 1.00000
105 -4.7200 1.00000
106 -4.7169 1.00000
107 -4.6442 1.00000
108 -4.6380 1.00000
109 -4.6073 1.00000
110 -4.6059 1.00000
111 -4.5756 1.00000
112 -4.5669 1.00000
113 -4.5242 1.00000
114 -4.5207 1.00000
115 -4.4885 1.00000
116 -4.3888 1.00000
117 -4.3848 1.00000
118 -4.3801 1.00000
119 -4.3460 1.00000
120 -4.3417 1.00000
121 -4.2819 1.00000
122 -4.2711 1.00000
123 -4.2044 1.00000
124 -4.1906 1.00000
125 -4.1826 1.00000
126 -4.1811 1.00000
127 -4.1638 1.00000
128 -4.1468 1.00000
129 -4.0944 1.00000
130 -4.0878 1.00000
131 -4.0726 1.00000
132 -4.0716 1.00000
133 -4.0687 1.00000
134 -4.0401 1.00000
135 -4.0149 1.00000
136 -4.0046 1.00000
137 -3.9960 1.00000
138 -3.9827 1.00000
139 -3.9551 1.00000
140 -3.9481 1.00000
141 -3.9383 1.00000
142 -3.9133 1.00000
143 -3.9028 1.00000
144 -3.8692 1.00000
145 -3.8483 1.00000
146 -3.7880 1.00000
147 -3.7801 1.00000
148 -3.7728 1.00000
149 -3.7689 1.00000
150 -3.7619 1.00000
151 -3.7550 1.00000
152 -3.7298 1.00000
153 -3.7013 1.00000
154 -3.6838 1.00000
155 -3.6730 1.00000
156 -3.6427 1.00000
157 -3.6394 1.00000
158 -3.6176 1.00000
159 -3.6072 1.00000
160 -3.5714 1.00000
161 -3.5639 1.00000
162 -3.5598 1.00000
163 -3.5552 1.00000
164 -3.5459 1.00000
165 -3.5420 1.00000
166 -3.5100 1.00000
167 -3.4994 1.00000
168 -3.4969 1.00000
169 -3.4544 1.00000
170 -3.4433 1.00000
171 -3.4358 1.00000
172 -3.4258 1.00000
173 -3.4027 1.00000
174 -3.3966 1.00000
175 -3.3907 1.00000
176 -3.3762 1.00000
177 -3.3652 1.00000
178 -3.3608 1.00000
179 -3.3559 1.00000
180 -3.3220 1.00000
181 -3.3060 1.00000
182 -3.2774 1.00000
183 -3.2722 1.00000
184 -3.2554 1.00000
185 -3.2484 1.00000
186 -3.2414 1.00000
187 -3.2360 1.00000
188 -3.2215 1.00000
189 -3.2122 1.00000
190 -3.2046 1.00000
191 -3.1995 1.00000
192 -3.1977 1.00000
193 -3.1835 1.00000
194 -3.1668 1.00000
195 -3.1632 1.00000
196 -3.1505 1.00000
197 -3.1345 1.00000
198 -3.0985 1.00000
199 -3.0860 1.00000
200 -3.0075 1.00000
201 -2.9941 1.00000
202 -2.9791 1.00000
203 -2.9484 1.00000
204 -2.9069 1.00000
205 -2.9010 1.00000
206 -2.8907 1.00000
207 -2.8847 1.00000
208 -2.8548 1.00000
209 -2.8279 1.00000
210 -2.7850 1.00000
211 -2.7787 1.00000
212 -2.7758 1.00000
213 -2.7701 1.00000
214 -2.7344 1.00000
215 -2.6271 1.00000
216 -2.6162 1.00000
217 -2.6081 1.00000
218 -2.6004 1.00000
219 -2.5971 1.00000
220 -2.5587 1.00000
221 -2.4694 1.00000
222 -2.4477 1.00000
223 -2.4445 1.00000
224 -2.4389 1.00000
225 -2.4354 1.00000
226 -2.4325 1.00000
227 -2.4241 1.00000
228 -2.4205 1.00000
229 -2.4194 1.00000
230 -2.4019 1.00000
231 -2.3814 1.00000
232 -2.3659 1.00000
233 -2.3583 1.00000
234 -2.3370 1.00000
235 -2.3277 1.00000
236 -2.3109 1.00000
237 -2.2767 1.00000
238 -2.2333 1.00000
239 -2.2284 1.00000
240 -2.2249 1.00000
241 -2.2170 1.00000
242 -2.1765 1.00000
243 -2.1615 1.00000
244 -2.1324 1.00000
245 -2.0688 1.00000
246 -2.0531 1.00000
247 -2.0283 1.00000
248 -2.0113 1.00000
249 -1.9967 1.00000
250 -1.9818 1.00000
251 -1.9617 1.00000
252 -1.9543 1.00000
253 -1.8758 1.00000
254 -1.8656 1.00000
255 -1.8483 1.00000
256 -1.8354 1.00000
257 -1.7740 1.00000
258 -1.7703 1.00000
259 -1.6865 1.00000
260 -1.6677 1.00000
261 -1.6661 1.00000
262 -1.6410 1.00000
263 -1.6340 1.00000
264 -1.6239 1.00000
265 -1.6207 1.00000
266 -1.5772 1.00000
267 -1.5611 1.00000
268 -1.4949 1.00000
269 -1.4770 1.00000
270 -1.4587 1.00000
271 -1.4556 1.00000
272 -1.4473 1.00000
273 -1.4364 1.00000
274 -1.4111 1.00000
275 -1.3966 1.00000
276 -1.3815 1.00000
277 -1.3738 1.00000
278 -1.3718 1.00000
279 -1.3678 1.00000
280 -1.3546 1.00000
281 -1.3349 1.00000
282 -1.3291 1.00000
283 -1.3132 1.00000
284 -1.2983 1.00000
285 -1.2721 1.00000
286 -1.2526 1.00000
287 -1.2420 1.00000
288 -1.2210 1.00000
289 -1.2109 1.00000
290 -1.1695 1.00000
291 -1.1640 1.00000
292 -1.1240 1.00000
293 -1.1073 1.00000
294 -1.1047 1.00000
295 -1.0956 1.00000
296 -1.0912 1.00000
297 -1.0646 1.00000
298 -0.9433 1.00000
299 -0.9381 1.00000
300 -0.9063 1.00000
301 -0.8899 1.00000
302 -0.8820 1.00000
303 -0.8763 1.00000
304 -0.8322 1.00000
305 -0.8275 1.00000
306 -0.8222 1.00000
307 -0.7725 1.00000
308 -0.7629 1.00000
309 -0.7483 1.00000
310 -0.7155 1.00000
311 -0.7024 1.00000
312 -0.6982 1.00000
313 -0.6801 1.00000
314 -0.6481 1.00000
315 -0.6360 1.00000
316 -0.6322 1.00000
317 -0.5914 1.00000
318 -0.5814 1.00000
319 -0.5795 1.00000
320 -0.5648 1.00000
321 -0.5219 1.00000
322 -0.5155 1.00000
323 -0.4853 1.00000
324 -0.4787 1.00000
325 -0.4589 1.00000
326 -0.4555 1.00000
327 -0.4507 1.00000
328 -0.4392 1.00001
329 -0.4347 1.00002
330 -0.4063 1.00049
331 -0.3980 1.00106
332 -0.3939 1.00153
333 -0.3881 1.00248
334 -0.3851 1.00315
335 -0.3760 1.00611
336 -0.3593 1.01663
337 -0.2855 0.71951
338 -0.2660 0.39864
339 -0.2606 0.31206
340 -0.2551 0.23148
341 -0.2081 -0.03503
342 -0.2020 -0.03178
343 -0.1961 -0.02684
344 -0.1909 -0.02204
345 -0.1887 -0.02006
346 -0.1823 -0.01467
347 -0.1564 -0.00256
348 -0.1539 -0.00209
349 -0.0347 -0.00000
350 0.0004 -0.00000
351 0.0069 -0.00000
352 0.0357 -0.00000
353 0.0383 -0.00000
354 0.0645 -0.00000
355 0.0687 -0.00000
356 0.0784 -0.00000
357 0.2706 -0.00000
358 0.3848 -0.00000
359 0.4056 -0.00000
360 0.4076 -0.00000
361 0.5029 -0.00000
362 0.5396 -0.00000
363 0.5869 -0.00000
364 0.5988 -0.00000
365 0.6512 -0.00000
366 1.2171 0.00000
367 1.3406 0.00000
368 1.3470 0.00000
369 1.4370 0.00000
370 1.5105 0.00000
371 1.6097 0.00000
372 1.6514 0.00000
373 1.7136 0.00000
374 1.7144 0.00000
375 1.8206 0.00000
376 1.8740 0.00000
377 2.0358 0.00000
378 2.0459 0.00000
379 2.2124 0.00000
380 2.2309 0.00000
381 2.6326 0.00000
382 2.6865 0.00000
383 2.7256 0.00000
384 2.7432 0.00000
385 2.9196 0.00000
386 2.9726 0.00000
387 3.0175 0.00000
388 3.2588 0.00000
389 3.2626 0.00000
390 3.3156 0.00000
391 3.3179 0.00000
392 3.6961 0.00000
393 3.7601 0.00000
394 3.8945 0.00000
395 3.9298 0.00000
396 3.9966 0.00000
397 4.0384 0.00000
398 4.0721 0.00000
399 4.1815 0.00000
400 4.2093 0.00000
401 4.6739 0.00000
402 4.9727 0.00000
403 4.9871 0.00000
404 4.9971 0.00000
405 5.1310 0.00000
406 5.1982 0.00000
407 5.2606 0.00000
408 5.3078 0.00000
409 5.3878 0.00000
410 5.4067 0.00000
411 5.4213 0.00000
412 5.4912 0.00000
413 5.6565 0.00000
414 5.6769 0.00000
415 5.7013 0.00000
416 5.8086 0.00000
417 5.8672 0.00000
418 5.8916 0.00000
419 5.9118 0.00000
420 5.9257 0.00000
421 5.9291 0.00000
422 5.9366 0.00000
423 5.9898 0.00000
424 6.0207 0.00000
425 6.0405 0.00000
426 6.1236 0.00000
427 6.2071 0.00000
428 6.2846 0.00000
429 6.4133 0.00000
430 6.4764 0.00000
431 6.4985 0.00000
432 6.5526 0.00000
433 6.6354 0.00000
434 6.6708 0.00000
435 6.7041 0.00000
436 6.7204 0.00000
437 6.7503 0.00000
438 6.7973 0.00000
439 6.8050 0.00000
440 6.8697 0.00000
441 6.8947 0.00000
442 6.9589 0.00000
443 7.0169 0.00000
444 7.0371 0.00000
445 7.1140 0.00000
446 7.1430 0.00000
447 7.1916 0.00000
448 7.2657 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4596 1.00000
2 -21.0807 1.00000
3 -20.7637 1.00000
4 -19.8986 1.00000
5 -12.1400 1.00000
6 -9.6333 1.00000
7 -9.4912 1.00000
8 -8.9467 1.00000
9 -8.5682 1.00000
10 -8.3365 1.00000
11 -8.3341 1.00000
12 -8.2683 1.00000
13 -7.6341 1.00000
14 -7.4467 1.00000
15 -7.4438 1.00000
16 -7.3218 1.00000
17 -7.2728 1.00000
18 -7.1338 1.00000
19 -7.1162 1.00000
20 -7.1131 1.00000
21 -7.1023 1.00000
22 -7.0805 1.00000
23 -6.9300 1.00000
24 -6.9268 1.00000
25 -6.8742 1.00000
26 -6.7740 1.00000
27 -6.7720 1.00000
28 -6.7352 1.00000
29 -6.7089 1.00000
30 -6.7036 1.00000
31 -6.6962 1.00000
32 -6.6058 1.00000
33 -6.6014 1.00000
34 -6.5617 1.00000
35 -6.4917 1.00000
36 -6.4893 1.00000
37 -6.4755 1.00000
38 -6.3935 1.00000
39 -6.3818 1.00000
40 -6.3732 1.00000
41 -6.3683 1.00000
42 -6.3455 1.00000
43 -6.3429 1.00000
44 -6.2367 1.00000
45 -6.2336 1.00000
46 -6.2170 1.00000
47 -6.1762 1.00000
48 -6.1393 1.00000
49 -6.1220 1.00000
50 -6.0576 1.00000
51 -6.0563 1.00000
52 -6.0408 1.00000
53 -6.0281 1.00000
54 -6.0156 1.00000
55 -6.0072 1.00000
56 -5.9872 1.00000
57 -5.9828 1.00000
58 -5.9712 1.00000
59 -5.9668 1.00000
60 -5.9661 1.00000
61 -5.9542 1.00000
62 -5.9533 1.00000
63 -5.9506 1.00000
64 -5.8787 1.00000
65 -5.8720 1.00000
66 -5.8026 1.00000
67 -5.7988 1.00000
68 -5.7389 1.00000
69 -5.7185 1.00000
70 -5.7010 1.00000
71 -5.6316 1.00000
72 -5.6213 1.00000
73 -5.6126 1.00000
74 -5.6095 1.00000
75 -5.5464 1.00000
76 -5.5435 1.00000
77 -5.4652 1.00000
78 -5.4177 1.00000
79 -5.3860 1.00000
80 -5.3069 1.00000
81 -5.2839 1.00000
82 -5.2428 1.00000
83 -5.2351 1.00000
84 -5.1914 1.00000
85 -5.1872 1.00000
86 -5.1608 1.00000
87 -5.0916 1.00000
88 -5.0818 1.00000
89 -5.0706 1.00000
90 -5.0587 1.00000
91 -5.0268 1.00000
92 -5.0224 1.00000
93 -4.9960 1.00000
94 -4.9892 1.00000
95 -4.9614 1.00000
96 -4.9015 1.00000
97 -4.8943 1.00000
98 -4.8404 1.00000
99 -4.8321 1.00000
100 -4.7951 1.00000
101 -4.7889 1.00000
102 -4.7669 1.00000
103 -4.7600 1.00000
104 -4.7579 1.00000
105 -4.7258 1.00000
106 -4.7216 1.00000
107 -4.6428 1.00000
108 -4.6380 1.00000
109 -4.6135 1.00000
110 -4.6061 1.00000
111 -4.5752 1.00000
112 -4.5647 1.00000
113 -4.5234 1.00000
114 -4.5222 1.00000
115 -4.4860 1.00000
116 -4.3947 1.00000
117 -4.3872 1.00000
118 -4.3824 1.00000
119 -4.3440 1.00000
120 -4.3388 1.00000
121 -4.2737 1.00000
122 -4.2655 1.00000
123 -4.2024 1.00000
124 -4.1921 1.00000
125 -4.1857 1.00000
126 -4.1733 1.00000
127 -4.1485 1.00000
128 -4.1419 1.00000
129 -4.1094 1.00000
130 -4.0748 1.00000
131 -4.0719 1.00000
132 -4.0701 1.00000
133 -4.0586 1.00000
134 -4.0392 1.00000
135 -4.0167 1.00000
136 -4.0032 1.00000
137 -3.9971 1.00000
138 -3.9911 1.00000
139 -3.9613 1.00000
140 -3.9586 1.00000
141 -3.9462 1.00000
142 -3.9236 1.00000
143 -3.8904 1.00000
144 -3.8607 1.00000
145 -3.8449 1.00000
146 -3.7822 1.00000
147 -3.7759 1.00000
148 -3.7738 1.00000
149 -3.7652 1.00000
150 -3.7608 1.00000
151 -3.7539 1.00000
152 -3.7299 1.00000
153 -3.6912 1.00000
154 -3.6836 1.00000
155 -3.6699 1.00000
156 -3.6517 1.00000
157 -3.6490 1.00000
158 -3.6132 1.00000
159 -3.6052 1.00000
160 -3.5784 1.00000
161 -3.5749 1.00000
162 -3.5691 1.00000
163 -3.5607 1.00000
164 -3.5545 1.00000
165 -3.5469 1.00000
166 -3.5260 1.00000
167 -3.5182 1.00000
168 -3.4996 1.00000
169 -3.4528 1.00000
170 -3.4465 1.00000
171 -3.4369 1.00000
172 -3.4241 1.00000
173 -3.4107 1.00000
174 -3.4038 1.00000
175 -3.3953 1.00000
176 -3.3895 1.00000
177 -3.3693 1.00000
178 -3.3646 1.00000
179 -3.3581 1.00000
180 -3.3328 1.00000
181 -3.3028 1.00000
182 -3.2860 1.00000
183 -3.2790 1.00000
184 -3.2520 1.00000
185 -3.2464 1.00000
186 -3.2405 1.00000
187 -3.2374 1.00000
188 -3.2049 1.00000
189 -3.2025 1.00000
190 -3.1980 1.00000
191 -3.1874 1.00000
192 -3.1821 1.00000
193 -3.1739 1.00000
194 -3.1711 1.00000
195 -3.1586 1.00000
196 -3.1495 1.00000
197 -3.1134 1.00000
198 -3.0950 1.00000
199 -3.0662 1.00000
200 -3.0159 1.00000
201 -2.9960 1.00000
202 -2.9873 1.00000
203 -2.9366 1.00000
204 -2.9072 1.00000
205 -2.9045 1.00000
206 -2.8884 1.00000
207 -2.8870 1.00000
208 -2.8512 1.00000
209 -2.8252 1.00000
210 -2.7879 1.00000
211 -2.7831 1.00000
212 -2.7747 1.00000
213 -2.7707 1.00000
214 -2.7379 1.00000
215 -2.6277 1.00000
216 -2.6169 1.00000
217 -2.6078 1.00000
218 -2.6016 1.00000
219 -2.5935 1.00000
220 -2.5579 1.00000
221 -2.4691 1.00000
222 -2.4476 1.00000
223 -2.4446 1.00000
224 -2.4420 1.00000
225 -2.4362 1.00000
226 -2.4310 1.00000
227 -2.4279 1.00000
228 -2.4201 1.00000
229 -2.4161 1.00000
230 -2.4077 1.00000
231 -2.3869 1.00000
232 -2.3657 1.00000
233 -2.3559 1.00000
234 -2.3303 1.00000
235 -2.3252 1.00000
236 -2.3103 1.00000
237 -2.2802 1.00000
238 -2.2390 1.00000
239 -2.2344 1.00000
240 -2.2190 1.00000
241 -2.2060 1.00000
242 -2.1762 1.00000
243 -2.1568 1.00000
244 -2.1387 1.00000
245 -2.0685 1.00000
246 -2.0559 1.00000
247 -2.0249 1.00000
248 -2.0173 1.00000
249 -1.9827 1.00000
250 -1.9754 1.00000
251 -1.9696 1.00000
252 -1.9535 1.00000
253 -1.8721 1.00000
254 -1.8675 1.00000
255 -1.8470 1.00000
256 -1.8354 1.00000
257 -1.7717 1.00000
258 -1.7695 1.00000
259 -1.6804 1.00000
260 -1.6738 1.00000
261 -1.6708 1.00000
262 -1.6415 1.00000
263 -1.6376 1.00000
264 -1.6222 1.00000
265 -1.6165 1.00000
266 -1.5778 1.00000
267 -1.5636 1.00000
268 -1.4920 1.00000
269 -1.4747 1.00000
270 -1.4637 1.00000
271 -1.4564 1.00000
272 -1.4521 1.00000
273 -1.4445 1.00000
274 -1.4020 1.00000
275 -1.3990 1.00000
276 -1.3839 1.00000
277 -1.3732 1.00000
278 -1.3717 1.00000
279 -1.3643 1.00000
280 -1.3576 1.00000
281 -1.3332 1.00000
282 -1.3259 1.00000
283 -1.3194 1.00000
284 -1.2958 1.00000
285 -1.2729 1.00000
286 -1.2568 1.00000
287 -1.2405 1.00000
288 -1.2210 1.00000
289 -1.2004 1.00000
290 -1.1674 1.00000
291 -1.1632 1.00000
292 -1.1195 1.00000
293 -1.1081 1.00000
294 -1.1027 1.00000
295 -1.0975 1.00000
296 -1.0901 1.00000
297 -1.0727 1.00000
298 -0.9439 1.00000
299 -0.9367 1.00000
300 -0.9126 1.00000
301 -0.8943 1.00000
302 -0.8830 1.00000
303 -0.8776 1.00000
304 -0.8392 1.00000
305 -0.8313 1.00000
306 -0.8175 1.00000
307 -0.7748 1.00000
308 -0.7643 1.00000
309 -0.7434 1.00000
310 -0.7160 1.00000
311 -0.7004 1.00000
312 -0.6990 1.00000
313 -0.6813 1.00000
314 -0.6485 1.00000
315 -0.6356 1.00000
316 -0.6324 1.00000
317 -0.5883 1.00000
318 -0.5831 1.00000
319 -0.5766 1.00000
320 -0.5708 1.00000
321 -0.5245 1.00000
322 -0.5157 1.00000
323 -0.4831 1.00000
324 -0.4801 1.00000
325 -0.4617 1.00000
326 -0.4576 1.00000
327 -0.4528 1.00000
328 -0.4430 1.00001
329 -0.4353 1.00002
330 -0.4040 1.00061
331 -0.3996 1.00092
332 -0.3905 1.00204
333 -0.3879 1.00252
334 -0.3750 1.00655
335 -0.3689 1.00972
336 -0.3561 1.01934
337 -0.2751 0.55207
338 -0.2600 0.30229
339 -0.2571 0.26004
340 -0.2497 0.16042
341 -0.2030 -0.03245
342 -0.1976 -0.02814
343 -0.1900 -0.02120
344 -0.1874 -0.01886
345 -0.1847 -0.01657
346 -0.1828 -0.01507
347 -0.1560 -0.00250
348 -0.1540 -0.00211
349 -0.0220 -0.00000
350 -0.0046 -0.00000
351 0.0064 -0.00000
352 0.0268 -0.00000
353 0.0276 -0.00000
354 0.0594 -0.00000
355 0.0618 -0.00000
356 0.0777 -0.00000
357 0.2695 -0.00000
358 0.3890 -0.00000
359 0.4057 -0.00000
360 0.4063 -0.00000
361 0.5025 -0.00000
362 0.5327 -0.00000
363 0.5871 -0.00000
364 0.5953 -0.00000
365 0.6519 -0.00000
366 1.2181 0.00000
367 1.3439 0.00000
368 1.3503 0.00000
369 1.4324 0.00000
370 1.4928 0.00000
371 1.6131 0.00000
372 1.6524 0.00000
373 1.7127 0.00000
374 1.7147 0.00000
375 1.8220 0.00000
376 1.8900 0.00000
377 2.0366 0.00000
378 2.0410 0.00000
379 2.2187 0.00000
380 2.2256 0.00000
381 2.6318 0.00000
382 2.6995 0.00000
383 2.7232 0.00000
384 2.7467 0.00000
385 2.8693 0.00000
386 2.9678 0.00000
387 3.0580 0.00000
388 3.2575 0.00000
389 3.2655 0.00000
390 3.2835 0.00000
391 3.3250 0.00000
392 3.7177 0.00000
393 3.7500 0.00000
394 3.8834 0.00000
395 3.9403 0.00000
396 3.9889 0.00000
397 4.0380 0.00000
398 4.0462 0.00000
399 4.1835 0.00000
400 4.2118 0.00000
401 4.6683 0.00000
402 4.9639 0.00000
403 4.9824 0.00000
404 4.9999 0.00000
405 5.0924 0.00000
406 5.2092 0.00000
407 5.3015 0.00000
408 5.3270 0.00000
409 5.3900 0.00000
410 5.4017 0.00000
411 5.4365 0.00000
412 5.5830 0.00000
413 5.6119 0.00000
414 5.6939 0.00000
415 5.7036 0.00000
416 5.7961 0.00000
417 5.8491 0.00000
418 5.8752 0.00000
419 5.9177 0.00000
420 5.9261 0.00000
421 5.9280 0.00000
422 5.9399 0.00000
423 5.9547 0.00000
424 5.9823 0.00000
425 6.0162 0.00000
426 6.1287 0.00000
427 6.2268 0.00000
428 6.2534 0.00000
429 6.4254 0.00000
430 6.4720 0.00000
431 6.5080 0.00000
432 6.6018 0.00000
433 6.6360 0.00000
434 6.6827 0.00000
435 6.7123 0.00000
436 6.7238 0.00000
437 6.7451 0.00000
438 6.7721 0.00000
439 6.7972 0.00000
440 6.8560 0.00000
441 6.8764 0.00000
442 6.9099 0.00000
443 6.9815 0.00000
444 7.0265 0.00000
445 7.0422 0.00000
446 7.1726 0.00000
447 7.2406 0.00000
448 7.3144 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4597 1.00000
2 -21.0808 1.00000
3 -20.7637 1.00000
4 -19.8987 1.00000
5 -12.1401 1.00000
6 -9.5018 1.00000
7 -9.1663 1.00000
8 -9.1586 1.00000
9 -9.1552 1.00000
10 -8.5680 1.00000
11 -7.8346 1.00000
12 -7.8229 1.00000
13 -7.8159 1.00000
14 -7.4647 1.00000
15 -7.4633 1.00000
16 -7.4608 1.00000
17 -7.2366 1.00000
18 -7.0003 1.00000
19 -6.9937 1.00000
20 -6.9893 1.00000
21 -6.9839 1.00000
22 -6.9826 1.00000
23 -6.9813 1.00000
24 -6.7599 1.00000
25 -6.7194 1.00000
26 -6.7011 1.00000
27 -6.6929 1.00000
28 -6.6896 1.00000
29 -6.6878 1.00000
30 -6.6361 1.00000
31 -6.6309 1.00000
32 -6.6276 1.00000
33 -6.6258 1.00000
34 -6.6225 1.00000
35 -6.6203 1.00000
36 -6.6191 1.00000
37 -6.4886 1.00000
38 -6.4858 1.00000
39 -6.4780 1.00000
40 -6.4769 1.00000
41 -6.4730 1.00000
42 -6.4697 1.00000
43 -6.4288 1.00000
44 -6.4263 1.00000
45 -6.4202 1.00000
46 -6.3849 1.00000
47 -6.1838 1.00000
48 -6.1828 1.00000
49 -6.1796 1.00000
50 -6.1784 1.00000
51 -6.1761 1.00000
52 -6.1752 1.00000
53 -6.0603 1.00000
54 -6.0537 1.00000
55 -6.0512 1.00000
56 -6.0075 1.00000
57 -5.9871 1.00000
58 -5.9843 1.00000
59 -5.9805 1.00000
60 -5.9779 1.00000
61 -5.9761 1.00000
62 -5.7289 1.00000
63 -5.7021 1.00000
64 -5.6980 1.00000
65 -5.6837 1.00000
66 -5.6822 1.00000
67 -5.6781 1.00000
68 -5.6759 1.00000
69 -5.6743 1.00000
70 -5.6657 1.00000
71 -5.6489 1.00000
72 -5.6389 1.00000
73 -5.6350 1.00000
74 -5.5645 1.00000
75 -5.5464 1.00000
76 -5.5399 1.00000
77 -5.5345 1.00000
78 -5.5327 1.00000
79 -5.5294 1.00000
80 -5.4449 1.00000
81 -5.4135 1.00000
82 -5.4104 1.00000
83 -5.3441 1.00000
84 -5.1969 1.00000
85 -5.1938 1.00000
86 -5.1839 1.00000
87 -5.0731 1.00000
88 -5.0655 1.00000
89 -5.0633 1.00000
90 -5.0593 1.00000
91 -5.0576 1.00000
92 -5.0485 1.00000
93 -5.0376 1.00000
94 -5.0357 1.00000
95 -5.0302 1.00000
96 -5.0240 1.00000
97 -5.0027 1.00000
98 -4.9168 1.00000
99 -4.9145 1.00000
100 -4.9122 1.00000
101 -4.8075 1.00000
102 -4.7297 1.00000
103 -4.7264 1.00000
104 -4.7149 1.00000
105 -4.7107 1.00000
106 -4.7082 1.00000
107 -4.7014 1.00000
108 -4.6908 1.00000
109 -4.5716 1.00000
110 -4.5673 1.00000
111 -4.5648 1.00000
112 -4.4525 1.00000
113 -4.4496 1.00000
114 -4.4421 1.00000
115 -4.3595 1.00000
116 -4.3486 1.00000
117 -4.3449 1.00000
118 -4.3390 1.00000
119 -4.3343 1.00000
120 -4.3315 1.00000
121 -4.3276 1.00000
122 -4.3240 1.00000
123 -4.3197 1.00000
124 -4.3165 1.00000
125 -4.3149 1.00000
126 -4.3017 1.00000
127 -4.1230 1.00000
128 -4.0678 1.00000
129 -4.0428 1.00000
130 -4.0384 1.00000
131 -4.0272 1.00000
132 -4.0095 1.00000
133 -4.0058 1.00000
134 -4.0037 1.00000
135 -3.9966 1.00000
136 -3.9542 1.00000
137 -3.9514 1.00000
138 -3.9269 1.00000
139 -3.8876 1.00000
140 -3.8777 1.00000
141 -3.8735 1.00000
142 -3.8645 1.00000
143 -3.8577 1.00000
144 -3.8535 1.00000
145 -3.8415 1.00000
146 -3.7820 1.00000
147 -3.7675 1.00000
148 -3.7634 1.00000
149 -3.7553 1.00000
150 -3.7545 1.00000
151 -3.7509 1.00000
152 -3.7434 1.00000
153 -3.7335 1.00000
154 -3.7261 1.00000
155 -3.7001 1.00000
156 -3.6918 1.00000
157 -3.6828 1.00000
158 -3.6744 1.00000
159 -3.6678 1.00000
160 -3.6492 1.00000
161 -3.6230 1.00000
162 -3.6142 1.00000
163 -3.6020 1.00000
164 -3.5652 1.00000
165 -3.5548 1.00000
166 -3.5455 1.00000
167 -3.4817 1.00000
168 -3.4780 1.00000
169 -3.4766 1.00000
170 -3.4730 1.00000
171 -3.4669 1.00000
172 -3.4626 1.00000
173 -3.4559 1.00000
174 -3.4531 1.00000
175 -3.4526 1.00000
176 -3.4337 1.00000
177 -3.4232 1.00000
178 -3.4129 1.00000
179 -3.3872 1.00000
180 -3.3809 1.00000
181 -3.3737 1.00000
182 -3.3485 1.00000
183 -3.3322 1.00000
184 -3.3248 1.00000
185 -3.3169 1.00000
186 -3.2986 1.00000
187 -3.2915 1.00000
188 -3.2632 1.00000
189 -3.2261 1.00000
190 -3.1818 1.00000
191 -3.1610 1.00000
192 -3.1531 1.00000
193 -3.1499 1.00000
194 -3.1442 1.00000
195 -3.1374 1.00000
196 -3.1238 1.00000
197 -3.0541 1.00000
198 -3.0353 1.00000
199 -3.0257 1.00000
200 -3.0191 1.00000
201 -3.0127 1.00000
202 -2.9745 1.00000
203 -2.9619 1.00000
204 -2.9579 1.00000
205 -2.8979 1.00000
206 -2.8720 1.00000
207 -2.8580 1.00000
208 -2.8514 1.00000
209 -2.8472 1.00000
210 -2.7526 1.00000
211 -2.7393 1.00000
212 -2.7272 1.00000
213 -2.4901 1.00000
214 -2.4773 1.00000
215 -2.4714 1.00000
216 -2.4229 1.00000
217 -2.3997 1.00000
218 -2.3915 1.00000
219 -2.3866 1.00000
220 -2.3845 1.00000
221 -2.3832 1.00000
222 -2.3671 1.00000
223 -2.3571 1.00000
224 -2.3505 1.00000
225 -2.3441 1.00000
226 -2.3002 1.00000
227 -2.2974 1.00000
228 -2.2829 1.00000
229 -2.2750 1.00000
230 -2.2463 1.00000
231 -2.2444 1.00000
232 -2.2344 1.00000
233 -2.2306 1.00000
234 -2.2270 1.00000
235 -2.2224 1.00000
236 -2.2094 1.00000
237 -2.1974 1.00000
238 -2.1899 1.00000
239 -2.1196 1.00000
240 -2.1144 1.00000
241 -2.1088 1.00000
242 -2.1051 1.00000
243 -2.0962 1.00000
244 -2.0943 1.00000
245 -2.0770 1.00000
246 -2.0574 1.00000
247 -1.9958 1.00000
248 -1.9731 1.00000
249 -1.9702 1.00000
250 -1.9654 1.00000
251 -1.9585 1.00000
252 -1.9492 1.00000
253 -1.9415 1.00000
254 -1.9369 1.00000
255 -1.9266 1.00000
256 -1.9135 1.00000
257 -1.9098 1.00000
258 -1.8743 1.00000
259 -1.8706 1.00000
260 -1.8670 1.00000
261 -1.8333 1.00000
262 -1.6448 1.00000
263 -1.6307 1.00000
264 -1.5693 1.00000
265 -1.5304 1.00000
266 -1.5187 1.00000
267 -1.5112 1.00000
268 -1.4695 1.00000
269 -1.4668 1.00000
270 -1.4615 1.00000
271 -1.4571 1.00000
272 -1.4564 1.00000
273 -1.4374 1.00000
274 -1.3594 1.00000
275 -1.3553 1.00000
276 -1.3421 1.00000
277 -1.2587 1.00000
278 -1.2540 1.00000
279 -1.2517 1.00000
280 -1.2477 1.00000
281 -1.2452 1.00000
282 -1.2434 1.00000
283 -1.2316 1.00000
284 -1.2184 1.00000
285 -1.1910 1.00000
286 -1.1240 1.00000
287 -1.1164 1.00000
288 -1.1001 1.00000
289 -1.0950 1.00000
290 -1.0916 1.00000
291 -1.0873 1.00000
292 -1.0858 1.00000
293 -1.0787 1.00000
294 -1.0756 1.00000
295 -1.0715 1.00000
296 -1.0648 1.00000
297 -1.0523 1.00000
298 -1.0495 1.00000
299 -1.0441 1.00000
300 -1.0371 1.00000
301 -0.9815 1.00000
302 -0.9768 1.00000
303 -0.9371 1.00000
304 -0.8810 1.00000
305 -0.7993 1.00000
306 -0.7922 1.00000
307 -0.7899 1.00000
308 -0.7835 1.00000
309 -0.7772 1.00000
310 -0.7674 1.00000
311 -0.6818 1.00000
312 -0.6782 1.00000
313 -0.6744 1.00000
314 -0.6065 1.00000
315 -0.6029 1.00000
316 -0.5998 1.00000
317 -0.5995 1.00000
318 -0.5938 1.00000
319 -0.5823 1.00000
320 -0.5701 1.00000
321 -0.5634 1.00000
322 -0.5573 1.00000
323 -0.5107 1.00000
324 -0.5006 1.00000
325 -0.5003 1.00000
326 -0.4967 1.00000
327 -0.4938 1.00000
328 -0.4928 1.00000
329 -0.4554 1.00000
330 -0.4507 1.00000
331 -0.4484 1.00000
332 -0.4440 1.00001
333 -0.4404 1.00001
334 -0.4396 1.00001
335 -0.4333 1.00003
336 -0.4301 1.00004
337 -0.4278 1.00005
338 -0.4233 1.00008
339 -0.4179 1.00015
340 -0.4048 1.00056
341 -0.3979 1.00107
342 -0.3801 1.00459
343 -0.3362 1.03496
344 -0.1612 -0.00374
345 -0.1583 -0.00298
346 -0.1529 -0.00193
347 -0.1495 -0.00144
348 -0.1437 -0.00086
349 -0.1380 -0.00050
350 -0.1073 -0.00002
351 -0.1022 -0.00001
352 -0.0998 -0.00001
353 0.1819 -0.00000
354 0.1836 -0.00000
355 0.1900 -0.00000
356 0.1930 -0.00000
357 0.1958 -0.00000
358 0.1987 -0.00000
359 0.4098 -0.00000
360 0.4136 -0.00000
361 0.4202 -0.00000
362 0.4230 -0.00000
363 0.4256 -0.00000
364 0.4280 -0.00000
365 0.5325 -0.00000
366 0.5465 -0.00000
367 0.5727 -0.00000
368 0.9480 -0.00000
369 0.9712 -0.00000
370 1.0480 -0.00000
371 1.4277 0.00000
372 1.4498 0.00000
373 1.4678 0.00000
374 1.4708 0.00000
375 1.4910 0.00000
376 1.5454 0.00000
377 2.4581 0.00000
378 2.5116 0.00000
379 2.5646 0.00000
380 2.6046 0.00000
381 2.6519 0.00000
382 2.7096 0.00000
383 2.9496 0.00000
384 3.0323 0.00000
385 3.0371 0.00000
386 3.0562 0.00000
387 3.4994 0.00000
388 3.5099 0.00000
389 3.5188 0.00000
390 3.6899 0.00000
391 3.7283 0.00000
392 3.7497 0.00000
393 3.7622 0.00000
394 3.7852 0.00000
395 3.8118 0.00000
396 3.9682 0.00000
397 3.9774 0.00000
398 4.0079 0.00000
399 4.3725 0.00000
400 4.3789 0.00000
401 4.4038 0.00000
402 4.6313 0.00000
403 4.6367 0.00000
404 4.6821 0.00000
405 4.6929 0.00000
406 5.0707 0.00000
407 5.1695 0.00000
408 5.2424 0.00000
409 5.3285 0.00000
410 5.3861 0.00000
411 5.4455 0.00000
412 5.5508 0.00000
413 5.6644 0.00000
414 5.7290 0.00000
415 5.7496 0.00000
416 5.7756 0.00000
417 5.8003 0.00000
418 5.8299 0.00000
419 5.9066 0.00000
420 5.9659 0.00000
421 5.9946 0.00000
422 6.1060 0.00000
423 6.1886 0.00000
424 6.2331 0.00000
425 6.3049 0.00000
426 6.3274 0.00000
427 6.3523 0.00000
428 6.4029 0.00000
429 6.4210 0.00000
430 6.4355 0.00000
431 6.4572 0.00000
432 6.5201 0.00000
433 6.5497 0.00000
434 6.5855 0.00000
435 6.5938 0.00000
436 6.6297 0.00000
437 6.7620 0.00000
438 6.7999 0.00000
439 6.8709 0.00000
440 6.9459 0.00000
441 6.9604 0.00000
442 6.9850 0.00000
443 7.2492 0.00000
444 7.3085 0.00000
445 7.4012 0.00000
446 7.4674 0.00000
447 7.5004 0.00000
448 7.6204 0.00000
Fermi energy: -0.2720221842
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4597 1.00000
2 -21.0808 1.00000
3 -20.7638 1.00000
4 -19.8987 1.00000
5 -12.1402 1.00000
6 -9.8728 1.00000
7 -9.4949 1.00000
8 -8.5692 1.00000
9 -8.5076 1.00000
10 -8.0355 1.00000
11 -8.0323 1.00000
12 -8.0304 1.00000
13 -8.0293 1.00000
14 -8.0279 1.00000
15 -8.0229 1.00000
16 -7.4217 1.00000
17 -7.3511 1.00000
18 -7.2186 1.00000
19 -7.1022 1.00000
20 -7.0997 1.00000
21 -7.0966 1.00000
22 -6.9622 1.00000
23 -6.9581 1.00000
24 -6.9575 1.00000
25 -6.9520 1.00000
26 -6.9411 1.00000
27 -6.9394 1.00000
28 -6.9370 1.00000
29 -6.9346 1.00000
30 -6.9320 1.00000
31 -6.6909 1.00000
32 -6.4983 1.00000
33 -6.4960 1.00000
34 -6.4950 1.00000
35 -6.3916 1.00000
36 -6.2229 1.00000
37 -6.1969 1.00000
38 -6.1953 1.00000
39 -6.1918 1.00000
40 -6.1915 1.00000
41 -6.1887 1.00000
42 -6.1878 1.00000
43 -6.1848 1.00000
44 -6.1836 1.00000
45 -6.1826 1.00000
46 -6.1807 1.00000
47 -6.1776 1.00000
48 -6.1770 1.00000
49 -6.1734 1.00000
50 -6.1726 1.00000
51 -6.0937 1.00000
52 -6.0882 1.00000
53 -6.0869 1.00000
54 -6.0319 1.00000
55 -6.0292 1.00000
56 -6.0263 1.00000
57 -6.0240 1.00000
58 -6.0218 1.00000
59 -6.0192 1.00000
60 -5.8772 1.00000
61 -5.8361 1.00000
62 -5.8326 1.00000
63 -5.8294 1.00000
64 -5.8245 1.00000
65 -5.8211 1.00000
66 -5.7115 1.00000
67 -5.7085 1.00000
68 -5.7050 1.00000
69 -5.7032 1.00000
70 -5.6995 1.00000
71 -5.6991 1.00000
72 -5.4567 1.00000
73 -5.3601 1.00000
74 -5.3578 1.00000
75 -5.3549 1.00000
76 -5.3533 1.00000
77 -5.3528 1.00000
78 -5.3352 1.00000
79 -5.2642 1.00000
80 -5.2605 1.00000
81 -5.2243 1.00000
82 -5.2082 1.00000
83 -5.2029 1.00000
84 -5.1934 1.00000
85 -5.1914 1.00000
86 -5.1900 1.00000
87 -5.1779 1.00000
88 -5.1573 1.00000
89 -5.1538 1.00000
90 -5.1509 1.00000
91 -5.1505 1.00000
92 -5.1489 1.00000
93 -5.1306 1.00000
94 -4.7599 1.00000
95 -4.7548 1.00000
96 -4.7485 1.00000
97 -4.7399 1.00000
98 -4.7384 1.00000
99 -4.7348 1.00000
100 -4.6947 1.00000
101 -4.6929 1.00000
102 -4.6882 1.00000
103 -4.6862 1.00000
104 -4.6844 1.00000
105 -4.6817 1.00000
106 -4.6802 1.00000
107 -4.6789 1.00000
108 -4.6781 1.00000
109 -4.6766 1.00000
110 -4.6709 1.00000
111 -4.6538 1.00000
112 -4.5588 1.00000
113 -4.5540 1.00000
114 -4.5500 1.00000
115 -4.5479 1.00000
116 -4.5473 1.00000
117 -4.5439 1.00000
118 -4.3070 1.00000
119 -4.2806 1.00000
120 -4.2648 1.00000
121 -4.2636 1.00000
122 -4.2573 1.00000
123 -4.2506 1.00000
124 -4.2479 1.00000
125 -4.2444 1.00000
126 -4.2412 1.00000
127 -4.1779 1.00000
128 -4.1756 1.00000
129 -4.1679 1.00000
130 -4.1320 1.00000
131 -4.1254 1.00000
132 -4.1118 1.00000
133 -4.1006 1.00000
134 -4.0992 1.00000
135 -4.0932 1.00000
136 -4.0930 1.00000
137 -4.0296 1.00000
138 -3.9777 1.00000
139 -3.9567 1.00000
140 -3.9548 1.00000
141 -3.9508 1.00000
142 -3.9504 1.00000
143 -3.9449 1.00000
144 -3.9365 1.00000
145 -3.9363 1.00000
146 -3.9187 1.00000
147 -3.8707 1.00000
148 -3.8250 1.00000
149 -3.8230 1.00000
150 -3.7284 1.00000
151 -3.7249 1.00000
152 -3.7197 1.00000
153 -3.7181 1.00000
154 -3.7157 1.00000
155 -3.7105 1.00000
156 -3.6326 1.00000
157 -3.6266 1.00000
158 -3.6212 1.00000
159 -3.4829 1.00000
160 -3.4705 1.00000
161 -3.4685 1.00000
162 -3.4654 1.00000
163 -3.4639 1.00000
164 -3.4601 1.00000
165 -3.4286 1.00000
166 -3.3741 1.00000
167 -3.3642 1.00000
168 -3.3633 1.00000
169 -3.3543 1.00000
170 -3.3489 1.00000
171 -3.3462 1.00000
172 -3.3428 1.00000
173 -3.3099 1.00000
174 -3.3015 1.00000
175 -3.2903 1.00000
176 -3.2829 1.00000
177 -3.2766 1.00000
178 -3.2740 1.00000
179 -3.2720 1.00000
180 -3.2706 1.00000
181 -3.2684 1.00000
182 -3.2657 1.00000
183 -3.2654 1.00000
184 -3.2625 1.00000
185 -3.2602 1.00000
186 -3.2575 1.00000
187 -3.2535 1.00000
188 -3.2513 1.00000
189 -3.2484 1.00000
190 -3.2444 1.00000
191 -3.2429 1.00000
192 -3.2398 1.00000
193 -3.2134 1.00000
194 -3.1606 1.00000
195 -3.1384 1.00000
196 -3.1332 1.00000
197 -3.1282 1.00000
198 -3.1235 1.00000
199 -3.1206 1.00000
200 -3.1078 1.00000
201 -3.0936 1.00000
202 -3.0719 1.00000
203 -3.0640 1.00000
204 -3.0578 1.00000
205 -3.0502 1.00000
206 -3.0413 1.00000
207 -3.0043 1.00000
208 -2.9869 1.00000
209 -2.9742 1.00000
210 -2.9627 1.00000
211 -2.9590 1.00000
212 -2.9451 1.00000
213 -2.9393 1.00000
214 -2.9348 1.00000
215 -2.9192 1.00000
216 -2.8458 1.00000
217 -2.7175 1.00000
218 -2.5672 1.00000
219 -2.5667 1.00000
220 -2.5602 1.00000
221 -2.5569 1.00000
222 -2.5545 1.00000
223 -2.5527 1.00000
224 -2.5036 1.00000
225 -2.5019 1.00000
226 -2.4958 1.00000
227 -2.4947 1.00000
228 -2.4923 1.00000
229 -2.4851 1.00000
230 -2.4430 1.00000
231 -2.4368 1.00000
232 -2.4312 1.00000
233 -2.3866 1.00000
234 -2.3744 1.00000
235 -2.3627 1.00000
236 -2.2991 1.00000
237 -2.2960 1.00000
238 -2.2899 1.00000
239 -2.2865 1.00000
240 -2.2856 1.00000
241 -2.2840 1.00000
242 -2.2793 1.00000
243 -2.2072 1.00000
244 -2.2007 1.00000
245 -2.1986 1.00000
246 -2.1884 1.00000
247 -2.1468 1.00000
248 -2.0763 1.00000
249 -1.9215 1.00000
250 -1.9094 1.00000
251 -1.9046 1.00000
252 -1.9000 1.00000
253 -1.8983 1.00000
254 -1.8948 1.00000
255 -1.8607 1.00000
256 -1.8408 1.00000
257 -1.8250 1.00000
258 -1.8249 1.00000
259 -1.8170 1.00000
260 -1.8147 1.00000
261 -1.8130 1.00000
262 -1.8102 1.00000
263 -1.7875 1.00000
264 -1.7856 1.00000
265 -1.7816 1.00000
266 -1.7791 1.00000
267 -1.7782 1.00000
268 -1.7713 1.00000
269 -1.6159 1.00000
270 -1.6104 1.00000
271 -1.6061 1.00000
272 -1.6016 1.00000
273 -1.5977 1.00000
274 -1.5960 1.00000
275 -1.5531 1.00000
276 -1.5416 1.00000
277 -1.5385 1.00000
278 -1.5328 1.00000
279 -1.5297 1.00000
280 -1.4997 1.00000
281 -1.4941 1.00000
282 -1.4864 1.00000
283 -1.4844 1.00000
284 -1.4785 1.00000
285 -1.4687 1.00000
286 -1.4602 1.00000
287 -1.4500 1.00000
288 -1.3532 1.00000
289 -1.3350 1.00000
290 -1.3315 1.00000
291 -1.3268 1.00000
292 -1.3234 1.00000
293 -1.3164 1.00000
294 -1.3119 1.00000
295 -1.2178 1.00000
296 -1.2143 1.00000
297 -1.2102 1.00000
298 -1.0404 1.00000
299 -1.0269 1.00000
300 -1.0098 1.00000
301 -0.8131 1.00000
302 -0.8078 1.00000
303 -0.8051 1.00000
304 -0.8041 1.00000
305 -0.8010 1.00000
306 -0.7999 1.00000
307 -0.7407 1.00000
308 -0.7365 1.00000
309 -0.6655 1.00000
310 -0.6170 1.00000
311 -0.6125 1.00000
312 -0.6050 1.00000
313 -0.6025 1.00000
314 -0.5894 1.00000
315 -0.5528 1.00000
316 -0.4908 1.00000
317 -0.4823 1.00000
318 -0.4560 1.00000
319 -0.4048 1.00056
320 -0.4027 1.00069
321 -0.4009 1.00081
322 -0.2989 0.89014
323 -0.2847 0.70737
324 -0.2411 0.07177
325 -0.2399 0.06212
326 -0.2366 0.03719
327 -0.2342 0.02188
328 -0.2316 0.00803
329 -0.2292 -0.00321
330 -0.2260 -0.01492
331 -0.2250 -0.01782
332 -0.2240 -0.02041
333 -0.2165 -0.03309
334 -0.2149 -0.03428
335 -0.2075 -0.03485
336 -0.1717 -0.00781
337 -0.1706 -0.00727
338 -0.1672 -0.00578
339 -0.0333 -0.00000
340 -0.0141 -0.00000
341 -0.0018 -0.00000
342 0.0047 -0.00000
343 0.0072 -0.00000
344 0.0083 -0.00000
345 0.0104 -0.00000
346 0.0169 -0.00000
347 0.0256 -0.00000
348 0.0286 -0.00000
349 0.0321 -0.00000
350 0.0337 -0.00000
351 0.0373 -0.00000
352 0.0392 -0.00000
353 0.1138 -0.00000
354 0.3128 -0.00000
355 0.3156 -0.00000
356 0.3173 -0.00000
357 0.3411 -0.00000
358 0.3416 -0.00000
359 0.3433 -0.00000
360 0.4024 -0.00000
361 0.6715 -0.00000
362 0.6843 -0.00000
363 0.7061 -0.00000
364 1.7950 0.00000
365 1.7961 0.00000
366 1.7975 0.00000
367 1.7981 0.00000
368 1.7989 0.00000
369 1.8002 0.00000
370 2.0052 0.00000
371 2.0771 0.00000
372 2.1035 0.00000
373 2.1126 0.00000
374 2.1190 0.00000
375 2.1232 0.00000
376 2.1354 0.00000
377 2.1585 0.00000
378 2.2287 0.00000
379 2.3155 0.00000
380 2.3289 0.00000
381 2.3307 0.00000
382 2.3376 0.00000
383 2.3409 0.00000
384 2.3903 0.00000
385 2.4614 0.00000
386 2.4670 0.00000
387 2.4773 0.00000
388 2.7899 0.00000
389 2.8067 0.00000
390 2.8178 0.00000
391 2.9437 0.00000
392 3.4047 0.00000
393 3.4330 0.00000
394 3.4476 0.00000
395 3.4643 0.00000
396 3.4902 0.00000
397 3.5201 0.00000
398 4.2687 0.00000
399 4.4020 0.00000
400 4.4098 0.00000
401 4.4328 0.00000
402 4.4650 0.00000
403 4.5093 0.00000
404 4.7333 0.00000
405 4.8941 0.00000
406 5.1514 0.00000
407 5.2098 0.00000
408 5.2663 0.00000
409 5.3014 0.00000
410 5.3237 0.00000
411 5.3529 0.00000
412 5.3583 0.00000
413 5.6072 0.00000
414 5.6428 0.00000
415 5.7484 0.00000
416 5.7608 0.00000
417 5.8093 0.00000
418 5.8554 0.00000
419 5.8727 0.00000
420 5.8860 0.00000
421 6.0981 0.00000
422 6.1603 0.00000
423 6.2602 0.00000
424 6.2911 0.00000
425 6.3426 0.00000
426 6.3767 0.00000
427 6.4010 0.00000
428 6.4489 0.00000
429 6.4904 0.00000
430 6.5522 0.00000
431 6.7662 0.00000
432 6.8583 0.00000
433 6.8731 0.00000
434 6.9085 0.00000
435 6.9191 0.00000
436 6.9894 0.00000
437 7.0753 0.00000
438 7.1436 0.00000
439 7.2353 0.00000
440 7.3384 0.00000
441 7.3746 0.00000
442 7.4019 0.00000
443 7.4245 0.00000
444 7.4662 0.00000
445 7.4809 0.00000
446 7.5550 0.00000
447 7.5597 0.00000
448 8.8209 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4596 1.00000
2 -21.0807 1.00000
3 -20.7636 1.00000
4 -19.8986 1.00000
5 -12.1401 1.00000
6 -9.6329 1.00000
7 -9.4914 1.00000
8 -8.9462 1.00000
9 -8.5691 1.00000
10 -8.3361 1.00000
11 -8.3343 1.00000
12 -8.2686 1.00000
13 -7.6345 1.00000
14 -7.4476 1.00000
15 -7.4449 1.00000
16 -7.3187 1.00000
17 -7.2728 1.00000
18 -7.1324 1.00000
19 -7.1164 1.00000
20 -7.1096 1.00000
21 -7.1023 1.00000
22 -7.0809 1.00000
23 -6.9312 1.00000
24 -6.9274 1.00000
25 -6.8745 1.00000
26 -6.7732 1.00000
27 -6.7720 1.00000
28 -6.7360 1.00000
29 -6.7099 1.00000
30 -6.7059 1.00000
31 -6.6982 1.00000
32 -6.6043 1.00000
33 -6.5974 1.00000
34 -6.5639 1.00000
35 -6.4907 1.00000
36 -6.4890 1.00000
37 -6.4773 1.00000
38 -6.3940 1.00000
39 -6.3816 1.00000
40 -6.3714 1.00000
41 -6.3692 1.00000
42 -6.3457 1.00000
43 -6.3420 1.00000
44 -6.2370 1.00000
45 -6.2306 1.00000
46 -6.2219 1.00000
47 -6.1845 1.00000
48 -6.1317 1.00000
49 -6.1238 1.00000
50 -6.0607 1.00000
51 -6.0582 1.00000
52 -6.0346 1.00000
53 -6.0299 1.00000
54 -6.0108 1.00000
55 -6.0069 1.00000
56 -5.9987 1.00000
57 -5.9834 1.00000
58 -5.9707 1.00000
59 -5.9676 1.00000
60 -5.9621 1.00000
61 -5.9559 1.00000
62 -5.9533 1.00000
63 -5.9489 1.00000
64 -5.8739 1.00000
65 -5.8712 1.00000
66 -5.8016 1.00000
67 -5.7980 1.00000
68 -5.7465 1.00000
69 -5.7120 1.00000
70 -5.7017 1.00000
71 -5.6290 1.00000
72 -5.6221 1.00000
73 -5.6121 1.00000
74 -5.6083 1.00000
75 -5.5439 1.00000
76 -5.5411 1.00000
77 -5.4516 1.00000
78 -5.4200 1.00000
79 -5.3916 1.00000
80 -5.3094 1.00000
81 -5.2967 1.00000
82 -5.2433 1.00000
83 -5.2401 1.00000
84 -5.1947 1.00000
85 -5.1822 1.00000
86 -5.1578 1.00000
87 -5.0928 1.00000
88 -5.0848 1.00000
89 -5.0694 1.00000
90 -5.0622 1.00000
91 -5.0265 1.00000
92 -5.0207 1.00000
93 -5.0008 1.00000
94 -4.9836 1.00000
95 -4.9567 1.00000
96 -4.9011 1.00000
97 -4.8968 1.00000
98 -4.8417 1.00000
99 -4.8349 1.00000
100 -4.7957 1.00000
101 -4.7908 1.00000
102 -4.7685 1.00000
103 -4.7631 1.00000
104 -4.7562 1.00000
105 -4.7215 1.00000
106 -4.7179 1.00000
107 -4.6434 1.00000
108 -4.6396 1.00000
109 -4.6131 1.00000
110 -4.5984 1.00000
111 -4.5765 1.00000
112 -4.5703 1.00000
113 -4.5235 1.00000
114 -4.5220 1.00000
115 -4.4871 1.00000
116 -4.3896 1.00000
117 -4.3848 1.00000
118 -4.3757 1.00000
119 -4.3463 1.00000
120 -4.3393 1.00000
121 -4.2816 1.00000
122 -4.2746 1.00000
123 -4.2003 1.00000
124 -4.1932 1.00000
125 -4.1816 1.00000
126 -4.1754 1.00000
127 -4.1527 1.00000
128 -4.1454 1.00000
129 -4.1024 1.00000
130 -4.0835 1.00000
131 -4.0772 1.00000
132 -4.0712 1.00000
133 -4.0646 1.00000
134 -4.0410 1.00000
135 -4.0100 1.00000
136 -4.0039 1.00000
137 -3.9974 1.00000
138 -3.9796 1.00000
139 -3.9604 1.00000
140 -3.9493 1.00000
141 -3.9448 1.00000
142 -3.9193 1.00000
143 -3.8965 1.00000
144 -3.8744 1.00000
145 -3.8436 1.00000
146 -3.7870 1.00000
147 -3.7837 1.00000
148 -3.7711 1.00000
149 -3.7693 1.00000
150 -3.7580 1.00000
151 -3.7531 1.00000
152 -3.7309 1.00000
153 -3.6971 1.00000
154 -3.6842 1.00000
155 -3.6707 1.00000
156 -3.6475 1.00000
157 -3.6410 1.00000
158 -3.6170 1.00000
159 -3.6071 1.00000
160 -3.5720 1.00000
161 -3.5646 1.00000
162 -3.5602 1.00000
163 -3.5549 1.00000
164 -3.5512 1.00000
165 -3.5456 1.00000
166 -3.5122 1.00000
167 -3.5037 1.00000
168 -3.4993 1.00000
169 -3.4523 1.00000
170 -3.4430 1.00000
171 -3.4353 1.00000
172 -3.4257 1.00000
173 -3.4110 1.00000
174 -3.3979 1.00000
175 -3.3935 1.00000
176 -3.3813 1.00000
177 -3.3711 1.00000
178 -3.3604 1.00000
179 -3.3571 1.00000
180 -3.3323 1.00000
181 -3.3045 1.00000
182 -3.2823 1.00000
183 -3.2723 1.00000
184 -3.2579 1.00000
185 -3.2464 1.00000
186 -3.2405 1.00000
187 -3.2357 1.00000
188 -3.2252 1.00000
189 -3.2075 1.00000
190 -3.2019 1.00000
191 -3.1963 1.00000
192 -3.1922 1.00000
193 -3.1831 1.00000
194 -3.1661 1.00000
195 -3.1632 1.00000
196 -3.1498 1.00000
197 -3.1203 1.00000
198 -3.0958 1.00000
199 -3.0674 1.00000
200 -3.0185 1.00000
201 -2.9972 1.00000
202 -2.9660 1.00000
203 -2.9486 1.00000
204 -2.9111 1.00000
205 -2.9014 1.00000
206 -2.8915 1.00000
207 -2.8792 1.00000
208 -2.8482 1.00000
209 -2.8319 1.00000
210 -2.7833 1.00000
211 -2.7776 1.00000
212 -2.7752 1.00000
213 -2.7653 1.00000
214 -2.7492 1.00000
215 -2.6259 1.00000
216 -2.6193 1.00000
217 -2.6092 1.00000
218 -2.6027 1.00000
219 -2.5840 1.00000
220 -2.5616 1.00000
221 -2.4631 1.00000
222 -2.4462 1.00000
223 -2.4421 1.00000
224 -2.4410 1.00000
225 -2.4359 1.00000
226 -2.4310 1.00000
227 -2.4279 1.00000
228 -2.4210 1.00000
229 -2.4039 1.00000
230 -2.4030 1.00000
231 -2.3931 1.00000
232 -2.3645 1.00000
233 -2.3538 1.00000
234 -2.3424 1.00000
235 -2.3265 1.00000
236 -2.3223 1.00000
237 -2.2627 1.00000
238 -2.2371 1.00000
239 -2.2289 1.00000
240 -2.2190 1.00000
241 -2.2131 1.00000
242 -2.1782 1.00000
243 -2.1672 1.00000
244 -2.1373 1.00000
245 -2.0896 1.00000
246 -2.0541 1.00000
247 -2.0293 1.00000
248 -2.0043 1.00000
249 -1.9923 1.00000
250 -1.9807 1.00000
251 -1.9632 1.00000
252 -1.9547 1.00000
253 -1.8727 1.00000
254 -1.8648 1.00000
255 -1.8479 1.00000
256 -1.8184 1.00000
257 -1.7747 1.00000
258 -1.7715 1.00000
259 -1.6852 1.00000
260 -1.6681 1.00000
261 -1.6641 1.00000
262 -1.6413 1.00000
263 -1.6380 1.00000
264 -1.6233 1.00000
265 -1.6206 1.00000
266 -1.5766 1.00000
267 -1.5655 1.00000
268 -1.4957 1.00000
269 -1.4790 1.00000
270 -1.4603 1.00000
271 -1.4554 1.00000
272 -1.4532 1.00000
273 -1.4395 1.00000
274 -1.4073 1.00000
275 -1.3958 1.00000
276 -1.3803 1.00000
277 -1.3747 1.00000
278 -1.3710 1.00000
279 -1.3665 1.00000
280 -1.3571 1.00000
281 -1.3352 1.00000
282 -1.3283 1.00000
283 -1.3195 1.00000
284 -1.2863 1.00000
285 -1.2740 1.00000
286 -1.2499 1.00000
287 -1.2409 1.00000
288 -1.2176 1.00000
289 -1.2067 1.00000
290 -1.1689 1.00000
291 -1.1641 1.00000
292 -1.1232 1.00000
293 -1.1054 1.00000
294 -1.1040 1.00000
295 -1.1014 1.00000
296 -1.0907 1.00000
297 -1.0653 1.00000
298 -0.9445 1.00000
299 -0.9384 1.00000
300 -0.9056 1.00000
301 -0.8895 1.00000
302 -0.8813 1.00000
303 -0.8752 1.00000
304 -0.8515 1.00000
305 -0.8289 1.00000
306 -0.8183 1.00000
307 -0.7728 1.00000
308 -0.7630 1.00000
309 -0.7457 1.00000
310 -0.7137 1.00000
311 -0.7003 1.00000
312 -0.6973 1.00000
313 -0.6899 1.00000
314 -0.6478 1.00000
315 -0.6362 1.00000
316 -0.6322 1.00000
317 -0.5895 1.00000
318 -0.5852 1.00000
319 -0.5755 1.00000
320 -0.5687 1.00000
321 -0.5201 1.00000
322 -0.5130 1.00000
323 -0.4825 1.00000
324 -0.4801 1.00000
325 -0.4602 1.00000
326 -0.4564 1.00000
327 -0.4529 1.00000
328 -0.4380 1.00001
329 -0.4357 1.00002
330 -0.4063 1.00048
331 -0.3997 1.00091
332 -0.3904 1.00205
333 -0.3889 1.00232
334 -0.3846 1.00326
335 -0.3716 1.00823
336 -0.3620 1.01447
337 -0.2819 0.66393
338 -0.2640 0.36671
339 -0.2593 0.29229
340 -0.2555 0.23618
341 -0.2063 -0.03437
342 -0.2017 -0.03151
343 -0.1959 -0.02665
344 -0.1884 -0.01978
345 -0.1857 -0.01742
346 -0.1825 -0.01478
347 -0.1569 -0.00268
348 -0.1540 -0.00211
349 -0.0315 -0.00000
350 -0.0039 -0.00000
351 0.0061 -0.00000
352 0.0315 -0.00000
353 0.0349 -0.00000
354 0.0624 -0.00000
355 0.0670 -0.00000
356 0.0777 -0.00000
357 0.2701 -0.00000
358 0.3844 -0.00000
359 0.4054 -0.00000
360 0.4071 -0.00000
361 0.5069 -0.00000
362 0.5370 -0.00000
363 0.5873 -0.00000
364 0.5943 -0.00000
365 0.6463 -0.00000
366 1.2180 0.00000
367 1.3410 0.00000
368 1.3494 0.00000
369 1.4339 0.00000
370 1.5137 0.00000
371 1.6109 0.00000
372 1.6470 0.00000
373 1.7134 0.00000
374 1.7160 0.00000
375 1.8237 0.00000
376 1.8704 0.00000
377 2.0341 0.00000
378 2.0521 0.00000
379 2.2146 0.00000
380 2.2366 0.00000
381 2.6301 0.00000
382 2.7008 0.00000
383 2.7235 0.00000
384 2.7546 0.00000
385 2.8586 0.00000
386 2.9726 0.00000
387 3.0935 0.00000
388 3.2570 0.00000
389 3.2624 0.00000
390 3.2944 0.00000
391 3.3134 0.00000
392 3.7084 0.00000
393 3.7484 0.00000
394 3.8918 0.00000
395 3.9497 0.00000
396 3.9903 0.00000
397 4.0350 0.00000
398 4.0533 0.00000
399 4.1821 0.00000
400 4.2050 0.00000
401 4.6308 0.00000
402 4.9833 0.00000
403 4.9920 0.00000
404 5.0530 0.00000
405 5.0939 0.00000
406 5.1848 0.00000
407 5.2698 0.00000
408 5.3491 0.00000
409 5.3853 0.00000
410 5.4009 0.00000
411 5.4402 0.00000
412 5.5009 0.00000
413 5.6243 0.00000
414 5.6857 0.00000
415 5.7566 0.00000
416 5.8338 0.00000
417 5.8617 0.00000
418 5.8849 0.00000
419 5.9161 0.00000
420 5.9249 0.00000
421 5.9304 0.00000
422 5.9464 0.00000
423 5.9903 0.00000
424 6.0074 0.00000
425 6.0344 0.00000
426 6.0934 0.00000
427 6.2318 0.00000
428 6.2917 0.00000
429 6.4316 0.00000
430 6.5006 0.00000
431 6.5483 0.00000
432 6.5880 0.00000
433 6.6352 0.00000
434 6.6829 0.00000
435 6.7031 0.00000
436 6.7272 0.00000
437 6.7516 0.00000
438 6.7749 0.00000
439 6.8025 0.00000
440 6.8850 0.00000
441 6.9000 0.00000
442 6.9342 0.00000
443 6.9670 0.00000
444 7.0508 0.00000
445 7.1195 0.00000
446 7.1876 0.00000
447 7.2390 0.00000
448 7.3299 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4597 1.00000
2 -21.0807 1.00000
3 -20.7637 1.00000
4 -19.8986 1.00000
5 -12.1401 1.00000
6 -9.6328 1.00000
7 -9.4914 1.00000
8 -8.9459 1.00000
9 -8.5695 1.00000
10 -8.3366 1.00000
11 -8.3338 1.00000
12 -8.2686 1.00000
13 -7.6339 1.00000
14 -7.4473 1.00000
15 -7.4455 1.00000
16 -7.3192 1.00000
17 -7.2757 1.00000
18 -7.1330 1.00000
19 -7.1161 1.00000
20 -7.1080 1.00000
21 -7.1030 1.00000
22 -7.0758 1.00000
23 -6.9311 1.00000
24 -6.9290 1.00000
25 -6.8743 1.00000
26 -6.7736 1.00000
27 -6.7718 1.00000
28 -6.7364 1.00000
29 -6.7090 1.00000
30 -6.7061 1.00000
31 -6.6968 1.00000
32 -6.6062 1.00000
33 -6.5970 1.00000
34 -6.5637 1.00000
35 -6.4901 1.00000
36 -6.4889 1.00000
37 -6.4774 1.00000
38 -6.3954 1.00000
39 -6.3798 1.00000
40 -6.3705 1.00000
41 -6.3700 1.00000
42 -6.3446 1.00000
43 -6.3424 1.00000
44 -6.2365 1.00000
45 -6.2309 1.00000
46 -6.2167 1.00000
47 -6.1770 1.00000
48 -6.1374 1.00000
49 -6.1238 1.00000
50 -6.0647 1.00000
51 -6.0602 1.00000
52 -6.0406 1.00000
53 -6.0313 1.00000
54 -6.0152 1.00000
55 -6.0064 1.00000
56 -5.9913 1.00000
57 -5.9814 1.00000
58 -5.9718 1.00000
59 -5.9690 1.00000
60 -5.9651 1.00000
61 -5.9548 1.00000
62 -5.9525 1.00000
63 -5.9497 1.00000
64 -5.8798 1.00000
65 -5.8713 1.00000
66 -5.8023 1.00000
67 -5.7991 1.00000
68 -5.7383 1.00000
69 -5.7179 1.00000
70 -5.7007 1.00000
71 -5.6330 1.00000
72 -5.6222 1.00000
73 -5.6127 1.00000
74 -5.6099 1.00000
75 -5.5447 1.00000
76 -5.5406 1.00000
77 -5.4668 1.00000
78 -5.4208 1.00000
79 -5.3830 1.00000
80 -5.3040 1.00000
81 -5.2875 1.00000
82 -5.2420 1.00000
83 -5.2383 1.00000
84 -5.1927 1.00000
85 -5.1903 1.00000
86 -5.1548 1.00000
87 -5.0925 1.00000
88 -5.0859 1.00000
89 -5.0663 1.00000
90 -5.0594 1.00000
91 -5.0233 1.00000
92 -5.0196 1.00000
93 -4.9991 1.00000
94 -4.9918 1.00000
95 -4.9526 1.00000
96 -4.8996 1.00000
97 -4.8959 1.00000
98 -4.8405 1.00000
99 -4.8348 1.00000
100 -4.7948 1.00000
101 -4.7919 1.00000
102 -4.7702 1.00000
103 -4.7594 1.00000
104 -4.7574 1.00000
105 -4.7200 1.00000
106 -4.7169 1.00000
107 -4.6442 1.00000
108 -4.6381 1.00000
109 -4.6073 1.00000
110 -4.6059 1.00000
111 -4.5756 1.00000
112 -4.5669 1.00000
113 -4.5242 1.00000
114 -4.5207 1.00000
115 -4.4885 1.00000
116 -4.3888 1.00000
117 -4.3848 1.00000
118 -4.3801 1.00000
119 -4.3460 1.00000
120 -4.3417 1.00000
121 -4.2819 1.00000
122 -4.2711 1.00000
123 -4.2044 1.00000
124 -4.1906 1.00000
125 -4.1826 1.00000
126 -4.1811 1.00000
127 -4.1638 1.00000
128 -4.1468 1.00000
129 -4.0944 1.00000
130 -4.0878 1.00000
131 -4.0726 1.00000
132 -4.0716 1.00000
133 -4.0687 1.00000
134 -4.0401 1.00000
135 -4.0149 1.00000
136 -4.0046 1.00000
137 -3.9960 1.00000
138 -3.9827 1.00000
139 -3.9551 1.00000
140 -3.9481 1.00000
141 -3.9383 1.00000
142 -3.9133 1.00000
143 -3.9028 1.00000
144 -3.8692 1.00000
145 -3.8483 1.00000
146 -3.7880 1.00000
147 -3.7801 1.00000
148 -3.7728 1.00000
149 -3.7689 1.00000
150 -3.7619 1.00000
151 -3.7550 1.00000
152 -3.7298 1.00000
153 -3.7013 1.00000
154 -3.6838 1.00000
155 -3.6730 1.00000
156 -3.6427 1.00000
157 -3.6394 1.00000
158 -3.6176 1.00000
159 -3.6072 1.00000
160 -3.5715 1.00000
161 -3.5639 1.00000
162 -3.5598 1.00000
163 -3.5552 1.00000
164 -3.5459 1.00000
165 -3.5420 1.00000
166 -3.5101 1.00000
167 -3.4994 1.00000
168 -3.4969 1.00000
169 -3.4544 1.00000
170 -3.4433 1.00000
171 -3.4358 1.00000
172 -3.4258 1.00000
173 -3.4027 1.00000
174 -3.3966 1.00000
175 -3.3907 1.00000
176 -3.3762 1.00000
177 -3.3652 1.00000
178 -3.3608 1.00000
179 -3.3560 1.00000
180 -3.3220 1.00000
181 -3.3060 1.00000
182 -3.2774 1.00000
183 -3.2722 1.00000
184 -3.2554 1.00000
185 -3.2484 1.00000
186 -3.2414 1.00000
187 -3.2360 1.00000
188 -3.2215 1.00000
189 -3.2122 1.00000
190 -3.2046 1.00000
191 -3.1995 1.00000
192 -3.1977 1.00000
193 -3.1835 1.00000
194 -3.1669 1.00000
195 -3.1632 1.00000
196 -3.1505 1.00000
197 -3.1345 1.00000
198 -3.0985 1.00000
199 -3.0860 1.00000
200 -3.0075 1.00000
201 -2.9941 1.00000
202 -2.9791 1.00000
203 -2.9484 1.00000
204 -2.9069 1.00000
205 -2.9010 1.00000
206 -2.8907 1.00000
207 -2.8848 1.00000
208 -2.8549 1.00000
209 -2.8279 1.00000
210 -2.7850 1.00000
211 -2.7787 1.00000
212 -2.7758 1.00000
213 -2.7701 1.00000
214 -2.7344 1.00000
215 -2.6271 1.00000
216 -2.6162 1.00000
217 -2.6081 1.00000
218 -2.6004 1.00000
219 -2.5971 1.00000
220 -2.5587 1.00000
221 -2.4694 1.00000
222 -2.4477 1.00000
223 -2.4445 1.00000
224 -2.4389 1.00000
225 -2.4354 1.00000
226 -2.4325 1.00000
227 -2.4241 1.00000
228 -2.4205 1.00000
229 -2.4194 1.00000
230 -2.4019 1.00000
231 -2.3814 1.00000
232 -2.3659 1.00000
233 -2.3583 1.00000
234 -2.3370 1.00000
235 -2.3277 1.00000
236 -2.3109 1.00000
237 -2.2767 1.00000
238 -2.2333 1.00000
239 -2.2285 1.00000
240 -2.2249 1.00000
241 -2.2170 1.00000
242 -2.1765 1.00000
243 -2.1615 1.00000
244 -2.1324 1.00000
245 -2.0688 1.00000
246 -2.0531 1.00000
247 -2.0283 1.00000
248 -2.0113 1.00000
249 -1.9967 1.00000
250 -1.9818 1.00000
251 -1.9617 1.00000
252 -1.9543 1.00000
253 -1.8758 1.00000
254 -1.8656 1.00000
255 -1.8483 1.00000
256 -1.8354 1.00000
257 -1.7740 1.00000
258 -1.7703 1.00000
259 -1.6865 1.00000
260 -1.6677 1.00000
261 -1.6661 1.00000
262 -1.6410 1.00000
263 -1.6340 1.00000
264 -1.6239 1.00000
265 -1.6207 1.00000
266 -1.5772 1.00000
267 -1.5611 1.00000
268 -1.4949 1.00000
269 -1.4770 1.00000
270 -1.4587 1.00000
271 -1.4556 1.00000
272 -1.4474 1.00000
273 -1.4364 1.00000
274 -1.4111 1.00000
275 -1.3966 1.00000
276 -1.3815 1.00000
277 -1.3738 1.00000
278 -1.3719 1.00000
279 -1.3678 1.00000
280 -1.3546 1.00000
281 -1.3349 1.00000
282 -1.3292 1.00000
283 -1.3132 1.00000
284 -1.2983 1.00000
285 -1.2721 1.00000
286 -1.2526 1.00000
287 -1.2420 1.00000
288 -1.2210 1.00000
289 -1.2109 1.00000
290 -1.1695 1.00000
291 -1.1640 1.00000
292 -1.1240 1.00000
293 -1.1073 1.00000
294 -1.1047 1.00000
295 -1.0956 1.00000
296 -1.0912 1.00000
297 -1.0646 1.00000
298 -0.9433 1.00000
299 -0.9381 1.00000
300 -0.9063 1.00000
301 -0.8899 1.00000
302 -0.8820 1.00000
303 -0.8763 1.00000
304 -0.8322 1.00000
305 -0.8275 1.00000
306 -0.8222 1.00000
307 -0.7725 1.00000
308 -0.7629 1.00000
309 -0.7483 1.00000
310 -0.7155 1.00000
311 -0.7024 1.00000
312 -0.6982 1.00000
313 -0.6801 1.00000
314 -0.6481 1.00000
315 -0.6360 1.00000
316 -0.6322 1.00000
317 -0.5914 1.00000
318 -0.5814 1.00000
319 -0.5795 1.00000
320 -0.5648 1.00000
321 -0.5219 1.00000
322 -0.5155 1.00000
323 -0.4854 1.00000
324 -0.4787 1.00000
325 -0.4589 1.00000
326 -0.4555 1.00000
327 -0.4508 1.00000
328 -0.4392 1.00001
329 -0.4347 1.00002
330 -0.4063 1.00049
331 -0.3980 1.00106
332 -0.3939 1.00153
333 -0.3881 1.00247
334 -0.3851 1.00315
335 -0.3761 1.00611
336 -0.3593 1.01662
337 -0.2855 0.71967
338 -0.2660 0.39881
339 -0.2606 0.31222
340 -0.2551 0.23163
341 -0.2081 -0.03504
342 -0.2020 -0.03179
343 -0.1961 -0.02685
344 -0.1909 -0.02205
345 -0.1887 -0.02007
346 -0.1823 -0.01468
347 -0.1564 -0.00256
348 -0.1539 -0.00210
349 -0.0347 -0.00000
350 0.0004 -0.00000
351 0.0069 -0.00000
352 0.0356 -0.00000
353 0.0383 -0.00000
354 0.0644 -0.00000
355 0.0687 -0.00000
356 0.0784 -0.00000
357 0.2706 -0.00000
358 0.3848 -0.00000
359 0.4056 -0.00000
360 0.4076 -0.00000
361 0.5028 -0.00000
362 0.5396 -0.00000
363 0.5869 -0.00000
364 0.5988 -0.00000
365 0.6512 -0.00000
366 1.2171 0.00000
367 1.3406 0.00000
368 1.3470 0.00000
369 1.4370 0.00000
370 1.5105 0.00000
371 1.6097 0.00000
372 1.6514 0.00000
373 1.7136 0.00000
374 1.7144 0.00000
375 1.8205 0.00000
376 1.8740 0.00000
377 2.0358 0.00000
378 2.0459 0.00000
379 2.2124 0.00000
380 2.2309 0.00000
381 2.6326 0.00000
382 2.6865 0.00000
383 2.7256 0.00000
384 2.7432 0.00000
385 2.9197 0.00000
386 2.9726 0.00000
387 3.0175 0.00000
388 3.2588 0.00000
389 3.2626 0.00000
390 3.3156 0.00000
391 3.3180 0.00000
392 3.6961 0.00000
393 3.7601 0.00000
394 3.8945 0.00000
395 3.9298 0.00000
396 3.9966 0.00000
397 4.0384 0.00000
398 4.0721 0.00000
399 4.1815 0.00000
400 4.2093 0.00000
401 4.6766 0.00000
402 4.9790 0.00000
403 4.9889 0.00000
404 4.9977 0.00000
405 5.1316 0.00000
406 5.1984 0.00000
407 5.2609 0.00000
408 5.3169 0.00000
409 5.3829 0.00000
410 5.4064 0.00000
411 5.4212 0.00000
412 5.4924 0.00000
413 5.6610 0.00000
414 5.6771 0.00000
415 5.7017 0.00000
416 5.8384 0.00000
417 5.8783 0.00000
418 5.8927 0.00000
419 5.9135 0.00000
420 5.9276 0.00000
421 5.9298 0.00000
422 5.9391 0.00000
423 6.0014 0.00000
424 6.0280 0.00000
425 6.0570 0.00000
426 6.1377 0.00000
427 6.2130 0.00000
428 6.2919 0.00000
429 6.4458 0.00000
430 6.5046 0.00000
431 6.5266 0.00000
432 6.5778 0.00000
433 6.6409 0.00000
434 6.6758 0.00000
435 6.7060 0.00000
436 6.7280 0.00000
437 6.7527 0.00000
438 6.8028 0.00000
439 6.8144 0.00000
440 6.8779 0.00000
441 6.8882 0.00000
442 6.9135 0.00000
443 7.0517 0.00000
444 7.0931 0.00000
445 7.1467 0.00000
446 7.1726 0.00000
447 7.2933 0.00000
448 8.1137 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4596 1.00000
2 -21.0807 1.00000
3 -20.7637 1.00000
4 -19.8986 1.00000
5 -12.1400 1.00000
6 -9.6333 1.00000
7 -9.4912 1.00000
8 -8.9467 1.00000
9 -8.5682 1.00000
10 -8.3365 1.00000
11 -8.3341 1.00000
12 -8.2683 1.00000
13 -7.6340 1.00000
14 -7.4467 1.00000
15 -7.4437 1.00000
16 -7.3218 1.00000
17 -7.2728 1.00000
18 -7.1338 1.00000
19 -7.1162 1.00000
20 -7.1131 1.00000
21 -7.1023 1.00000
22 -7.0805 1.00000
23 -6.9300 1.00000
24 -6.9268 1.00000
25 -6.8742 1.00000
26 -6.7740 1.00000
27 -6.7720 1.00000
28 -6.7352 1.00000
29 -6.7089 1.00000
30 -6.7036 1.00000
31 -6.6962 1.00000
32 -6.6058 1.00000
33 -6.6014 1.00000
34 -6.5617 1.00000
35 -6.4917 1.00000
36 -6.4893 1.00000
37 -6.4755 1.00000
38 -6.3935 1.00000
39 -6.3818 1.00000
40 -6.3732 1.00000
41 -6.3683 1.00000
42 -6.3455 1.00000
43 -6.3429 1.00000
44 -6.2367 1.00000
45 -6.2336 1.00000
46 -6.2170 1.00000
47 -6.1762 1.00000
48 -6.1393 1.00000
49 -6.1220 1.00000
50 -6.0576 1.00000
51 -6.0563 1.00000
52 -6.0408 1.00000
53 -6.0281 1.00000
54 -6.0156 1.00000
55 -6.0072 1.00000
56 -5.9872 1.00000
57 -5.9828 1.00000
58 -5.9712 1.00000
59 -5.9668 1.00000
60 -5.9661 1.00000
61 -5.9542 1.00000
62 -5.9533 1.00000
63 -5.9506 1.00000
64 -5.8787 1.00000
65 -5.8720 1.00000
66 -5.8026 1.00000
67 -5.7988 1.00000
68 -5.7389 1.00000
69 -5.7185 1.00000
70 -5.7010 1.00000
71 -5.6316 1.00000
72 -5.6213 1.00000
73 -5.6126 1.00000
74 -5.6095 1.00000
75 -5.5464 1.00000
76 -5.5435 1.00000
77 -5.4652 1.00000
78 -5.4177 1.00000
79 -5.3860 1.00000
80 -5.3069 1.00000
81 -5.2839 1.00000
82 -5.2428 1.00000
83 -5.2351 1.00000
84 -5.1914 1.00000
85 -5.1872 1.00000
86 -5.1608 1.00000
87 -5.0916 1.00000
88 -5.0818 1.00000
89 -5.0706 1.00000
90 -5.0587 1.00000
91 -5.0268 1.00000
92 -5.0224 1.00000
93 -4.9960 1.00000
94 -4.9892 1.00000
95 -4.9614 1.00000
96 -4.9015 1.00000
97 -4.8943 1.00000
98 -4.8404 1.00000
99 -4.8321 1.00000
100 -4.7951 1.00000
101 -4.7889 1.00000
102 -4.7669 1.00000
103 -4.7600 1.00000
104 -4.7579 1.00000
105 -4.7258 1.00000
106 -4.7216 1.00000
107 -4.6428 1.00000
108 -4.6380 1.00000
109 -4.6135 1.00000
110 -4.6061 1.00000
111 -4.5752 1.00000
112 -4.5647 1.00000
113 -4.5234 1.00000
114 -4.5222 1.00000
115 -4.4860 1.00000
116 -4.3947 1.00000
117 -4.3872 1.00000
118 -4.3824 1.00000
119 -4.3440 1.00000
120 -4.3388 1.00000
121 -4.2737 1.00000
122 -4.2655 1.00000
123 -4.2024 1.00000
124 -4.1921 1.00000
125 -4.1857 1.00000
126 -4.1733 1.00000
127 -4.1485 1.00000
128 -4.1419 1.00000
129 -4.1094 1.00000
130 -4.0748 1.00000
131 -4.0719 1.00000
132 -4.0701 1.00000
133 -4.0586 1.00000
134 -4.0392 1.00000
135 -4.0167 1.00000
136 -4.0032 1.00000
137 -3.9971 1.00000
138 -3.9911 1.00000
139 -3.9613 1.00000
140 -3.9586 1.00000
141 -3.9463 1.00000
142 -3.9236 1.00000
143 -3.8904 1.00000
144 -3.8607 1.00000
145 -3.8449 1.00000
146 -3.7822 1.00000
147 -3.7759 1.00000
148 -3.7738 1.00000
149 -3.7652 1.00000
150 -3.7608 1.00000
151 -3.7539 1.00000
152 -3.7299 1.00000
153 -3.6912 1.00000
154 -3.6836 1.00000
155 -3.6699 1.00000
156 -3.6518 1.00000
157 -3.6490 1.00000
158 -3.6132 1.00000
159 -3.6052 1.00000
160 -3.5784 1.00000
161 -3.5750 1.00000
162 -3.5691 1.00000
163 -3.5607 1.00000
164 -3.5545 1.00000
165 -3.5469 1.00000
166 -3.5261 1.00000
167 -3.5182 1.00000
168 -3.4996 1.00000
169 -3.4528 1.00000
170 -3.4466 1.00000
171 -3.4369 1.00000
172 -3.4241 1.00000
173 -3.4107 1.00000
174 -3.4038 1.00000
175 -3.3953 1.00000
176 -3.3895 1.00000
177 -3.3693 1.00000
178 -3.3646 1.00000
179 -3.3581 1.00000
180 -3.3328 1.00000
181 -3.3028 1.00000
182 -3.2860 1.00000
183 -3.2790 1.00000
184 -3.2520 1.00000
185 -3.2464 1.00000
186 -3.2405 1.00000
187 -3.2374 1.00000
188 -3.2049 1.00000
189 -3.2025 1.00000
190 -3.1980 1.00000
191 -3.1874 1.00000
192 -3.1821 1.00000
193 -3.1739 1.00000
194 -3.1711 1.00000
195 -3.1586 1.00000
196 -3.1495 1.00000
197 -3.1134 1.00000
198 -3.0950 1.00000
199 -3.0662 1.00000
200 -3.0159 1.00000
201 -2.9960 1.00000
202 -2.9873 1.00000
203 -2.9366 1.00000
204 -2.9072 1.00000
205 -2.9045 1.00000
206 -2.8884 1.00000
207 -2.8870 1.00000
208 -2.8512 1.00000
209 -2.8252 1.00000
210 -2.7879 1.00000
211 -2.7831 1.00000
212 -2.7747 1.00000
213 -2.7707 1.00000
214 -2.7379 1.00000
215 -2.6277 1.00000
216 -2.6169 1.00000
217 -2.6078 1.00000
218 -2.6016 1.00000
219 -2.5935 1.00000
220 -2.5579 1.00000
221 -2.4691 1.00000
222 -2.4476 1.00000
223 -2.4446 1.00000
224 -2.4420 1.00000
225 -2.4362 1.00000
226 -2.4310 1.00000
227 -2.4279 1.00000
228 -2.4201 1.00000
229 -2.4161 1.00000
230 -2.4077 1.00000
231 -2.3869 1.00000
232 -2.3657 1.00000
233 -2.3559 1.00000
234 -2.3303 1.00000
235 -2.3252 1.00000
236 -2.3103 1.00000
237 -2.2802 1.00000
238 -2.2390 1.00000
239 -2.2344 1.00000
240 -2.2190 1.00000
241 -2.2060 1.00000
242 -2.1762 1.00000
243 -2.1568 1.00000
244 -2.1387 1.00000
245 -2.0685 1.00000
246 -2.0559 1.00000
247 -2.0249 1.00000
248 -2.0173 1.00000
249 -1.9827 1.00000
250 -1.9754 1.00000
251 -1.9696 1.00000
252 -1.9535 1.00000
253 -1.8721 1.00000
254 -1.8675 1.00000
255 -1.8470 1.00000
256 -1.8354 1.00000
257 -1.7717 1.00000
258 -1.7695 1.00000
259 -1.6804 1.00000
260 -1.6739 1.00000
261 -1.6708 1.00000
262 -1.6415 1.00000
263 -1.6376 1.00000
264 -1.6222 1.00000
265 -1.6165 1.00000
266 -1.5778 1.00000
267 -1.5636 1.00000
268 -1.4920 1.00000
269 -1.4747 1.00000
270 -1.4637 1.00000
271 -1.4564 1.00000
272 -1.4521 1.00000
273 -1.4445 1.00000
274 -1.4020 1.00000
275 -1.3990 1.00000
276 -1.3839 1.00000
277 -1.3732 1.00000
278 -1.3717 1.00000
279 -1.3643 1.00000
280 -1.3576 1.00000
281 -1.3332 1.00000
282 -1.3259 1.00000
283 -1.3194 1.00000
284 -1.2958 1.00000
285 -1.2729 1.00000
286 -1.2568 1.00000
287 -1.2405 1.00000
288 -1.2210 1.00000
289 -1.2004 1.00000
290 -1.1674 1.00000
291 -1.1632 1.00000
292 -1.1195 1.00000
293 -1.1081 1.00000
294 -1.1028 1.00000
295 -1.0975 1.00000
296 -1.0901 1.00000
297 -1.0727 1.00000
298 -0.9439 1.00000
299 -0.9367 1.00000
300 -0.9126 1.00000
301 -0.8943 1.00000
302 -0.8830 1.00000
303 -0.8776 1.00000
304 -0.8392 1.00000
305 -0.8313 1.00000
306 -0.8175 1.00000
307 -0.7748 1.00000
308 -0.7643 1.00000
309 -0.7434 1.00000
310 -0.7160 1.00000
311 -0.7004 1.00000
312 -0.6990 1.00000
313 -0.6813 1.00000
314 -0.6486 1.00000
315 -0.6356 1.00000
316 -0.6324 1.00000
317 -0.5883 1.00000
318 -0.5831 1.00000
319 -0.5766 1.00000
320 -0.5708 1.00000
321 -0.5245 1.00000
322 -0.5157 1.00000
323 -0.4831 1.00000
324 -0.4802 1.00000
325 -0.4617 1.00000
326 -0.4576 1.00000
327 -0.4528 1.00000
328 -0.4430 1.00001
329 -0.4353 1.00002
330 -0.4040 1.00061
331 -0.3996 1.00092
332 -0.3905 1.00204
333 -0.3879 1.00252
334 -0.3750 1.00654
335 -0.3689 1.00971
336 -0.3561 1.01934
337 -0.2751 0.55225
338 -0.2600 0.30245
339 -0.2571 0.26019
340 -0.2497 0.16055
341 -0.2030 -0.03246
342 -0.1976 -0.02815
343 -0.1900 -0.02121
344 -0.1874 -0.01887
345 -0.1847 -0.01658
346 -0.1828 -0.01508
347 -0.1561 -0.00250
348 -0.1540 -0.00212
349 -0.0220 -0.00000
350 -0.0047 -0.00000
351 0.0064 -0.00000
352 0.0268 -0.00000
353 0.0276 -0.00000
354 0.0594 -0.00000
355 0.0618 -0.00000
356 0.0777 -0.00000
357 0.2695 -0.00000
358 0.3890 -0.00000
359 0.4057 -0.00000
360 0.4063 -0.00000
361 0.5025 -0.00000
362 0.5327 -0.00000
363 0.5871 -0.00000
364 0.5953 -0.00000
365 0.6519 -0.00000
366 1.2180 0.00000
367 1.3439 0.00000
368 1.3503 0.00000
369 1.4324 0.00000
370 1.4928 0.00000
371 1.6131 0.00000
372 1.6524 0.00000
373 1.7127 0.00000
374 1.7147 0.00000
375 1.8220 0.00000
376 1.8900 0.00000
377 2.0366 0.00000
378 2.0410 0.00000
379 2.2187 0.00000
380 2.2256 0.00000
381 2.6319 0.00000
382 2.6995 0.00000
383 2.7232 0.00000
384 2.7467 0.00000
385 2.8693 0.00000
386 2.9678 0.00000
387 3.0581 0.00000
388 3.2575 0.00000
389 3.2655 0.00000
390 3.2835 0.00000
391 3.3250 0.00000
392 3.7177 0.00000
393 3.7500 0.00000
394 3.8834 0.00000
395 3.9403 0.00000
396 3.9889 0.00000
397 4.0380 0.00000
398 4.0462 0.00000
399 4.1835 0.00000
400 4.2118 0.00000
401 4.6712 0.00000
402 4.9669 0.00000
403 4.9854 0.00000
404 5.0016 0.00000
405 5.0926 0.00000
406 5.2106 0.00000
407 5.3033 0.00000
408 5.3280 0.00000
409 5.3841 0.00000
410 5.4005 0.00000
411 5.4368 0.00000
412 5.5969 0.00000
413 5.6227 0.00000
414 5.6940 0.00000
415 5.7072 0.00000
416 5.7973 0.00000
417 5.8532 0.00000
418 5.8814 0.00000
419 5.9218 0.00000
420 5.9277 0.00000
421 5.9336 0.00000
422 5.9408 0.00000
423 5.9823 0.00000
424 6.0045 0.00000
425 6.0206 0.00000
426 6.1327 0.00000
427 6.2317 0.00000
428 6.2693 0.00000
429 6.4639 0.00000
430 6.4976 0.00000
431 6.5371 0.00000
432 6.6151 0.00000
433 6.6432 0.00000
434 6.6920 0.00000
435 6.7147 0.00000
436 6.7292 0.00000
437 6.7586 0.00000
438 6.7792 0.00000
439 6.8013 0.00000
440 6.8750 0.00000
441 6.9032 0.00000
442 6.9934 0.00000
443 7.0844 0.00000
444 7.1213 0.00000
445 7.2136 0.00000
446 7.2868 0.00000
447 7.7558 0.00000
448 8.3941 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4597 1.00000
2 -21.0808 1.00000
3 -20.7637 1.00000
4 -19.8987 1.00000
5 -12.1401 1.00000
6 -9.5018 1.00000
7 -9.1663 1.00000
8 -9.1586 1.00000
9 -9.1552 1.00000
10 -8.5680 1.00000
11 -7.8346 1.00000
12 -7.8229 1.00000
13 -7.8159 1.00000
14 -7.4646 1.00000
15 -7.4633 1.00000
16 -7.4608 1.00000
17 -7.2366 1.00000
18 -7.0003 1.00000
19 -6.9937 1.00000
20 -6.9893 1.00000
21 -6.9839 1.00000
22 -6.9826 1.00000
23 -6.9813 1.00000
24 -6.7599 1.00000
25 -6.7194 1.00000
26 -6.7011 1.00000
27 -6.6929 1.00000
28 -6.6896 1.00000
29 -6.6878 1.00000
30 -6.6361 1.00000
31 -6.6309 1.00000
32 -6.6276 1.00000
33 -6.6258 1.00000
34 -6.6225 1.00000
35 -6.6203 1.00000
36 -6.6191 1.00000
37 -6.4885 1.00000
38 -6.4857 1.00000
39 -6.4780 1.00000
40 -6.4769 1.00000
41 -6.4730 1.00000
42 -6.4697 1.00000
43 -6.4288 1.00000
44 -6.4263 1.00000
45 -6.4202 1.00000
46 -6.3849 1.00000
47 -6.1838 1.00000
48 -6.1828 1.00000
49 -6.1796 1.00000
50 -6.1784 1.00000
51 -6.1761 1.00000
52 -6.1752 1.00000
53 -6.0603 1.00000
54 -6.0537 1.00000
55 -6.0512 1.00000
56 -6.0075 1.00000
57 -5.9871 1.00000
58 -5.9843 1.00000
59 -5.9805 1.00000
60 -5.9779 1.00000
61 -5.9761 1.00000
62 -5.7289 1.00000
63 -5.7021 1.00000
64 -5.6981 1.00000
65 -5.6837 1.00000
66 -5.6822 1.00000
67 -5.6781 1.00000
68 -5.6759 1.00000
69 -5.6743 1.00000
70 -5.6657 1.00000
71 -5.6489 1.00000
72 -5.6389 1.00000
73 -5.6350 1.00000
74 -5.5645 1.00000
75 -5.5464 1.00000
76 -5.5399 1.00000
77 -5.5345 1.00000
78 -5.5327 1.00000
79 -5.5294 1.00000
80 -5.4449 1.00000
81 -5.4135 1.00000
82 -5.4104 1.00000
83 -5.3441 1.00000
84 -5.1969 1.00000
85 -5.1938 1.00000
86 -5.1839 1.00000
87 -5.0731 1.00000
88 -5.0655 1.00000
89 -5.0633 1.00000
90 -5.0593 1.00000
91 -5.0576 1.00000
92 -5.0485 1.00000
93 -5.0376 1.00000
94 -5.0357 1.00000
95 -5.0302 1.00000
96 -5.0240 1.00000
97 -5.0027 1.00000
98 -4.9169 1.00000
99 -4.9145 1.00000
100 -4.9122 1.00000
101 -4.8075 1.00000
102 -4.7297 1.00000
103 -4.7264 1.00000
104 -4.7149 1.00000
105 -4.7107 1.00000
106 -4.7082 1.00000
107 -4.7014 1.00000
108 -4.6908 1.00000
109 -4.5716 1.00000
110 -4.5673 1.00000
111 -4.5648 1.00000
112 -4.4525 1.00000
113 -4.4496 1.00000
114 -4.4421 1.00000
115 -4.3595 1.00000
116 -4.3486 1.00000
117 -4.3449 1.00000
118 -4.3390 1.00000
119 -4.3343 1.00000
120 -4.3315 1.00000
121 -4.3276 1.00000
122 -4.3240 1.00000
123 -4.3197 1.00000
124 -4.3165 1.00000
125 -4.3149 1.00000
126 -4.3017 1.00000
127 -4.1230 1.00000
128 -4.0678 1.00000
129 -4.0428 1.00000
130 -4.0384 1.00000
131 -4.0272 1.00000
132 -4.0095 1.00000
133 -4.0058 1.00000
134 -4.0037 1.00000
135 -3.9966 1.00000
136 -3.9542 1.00000
137 -3.9514 1.00000
138 -3.9269 1.00000
139 -3.8877 1.00000
140 -3.8777 1.00000
141 -3.8735 1.00000
142 -3.8645 1.00000
143 -3.8577 1.00000
144 -3.8535 1.00000
145 -3.8415 1.00000
146 -3.7820 1.00000
147 -3.7675 1.00000
148 -3.7634 1.00000
149 -3.7553 1.00000
150 -3.7545 1.00000
151 -3.7509 1.00000
152 -3.7434 1.00000
153 -3.7335 1.00000
154 -3.7261 1.00000
155 -3.7001 1.00000
156 -3.6918 1.00000
157 -3.6828 1.00000
158 -3.6744 1.00000
159 -3.6678 1.00000
160 -3.6492 1.00000
161 -3.6230 1.00000
162 -3.6142 1.00000
163 -3.6020 1.00000
164 -3.5652 1.00000
165 -3.5548 1.00000
166 -3.5455 1.00000
167 -3.4817 1.00000
168 -3.4780 1.00000
169 -3.4766 1.00000
170 -3.4730 1.00000
171 -3.4669 1.00000
172 -3.4627 1.00000
173 -3.4559 1.00000
174 -3.4531 1.00000
175 -3.4526 1.00000
176 -3.4337 1.00000
177 -3.4232 1.00000
178 -3.4129 1.00000
179 -3.3872 1.00000
180 -3.3809 1.00000
181 -3.3737 1.00000
182 -3.3485 1.00000
183 -3.3322 1.00000
184 -3.3248 1.00000
185 -3.3169 1.00000
186 -3.2986 1.00000
187 -3.2915 1.00000
188 -3.2632 1.00000
189 -3.2261 1.00000
190 -3.1818 1.00000
191 -3.1610 1.00000
192 -3.1531 1.00000
193 -3.1499 1.00000
194 -3.1442 1.00000
195 -3.1374 1.00000
196 -3.1238 1.00000
197 -3.0541 1.00000
198 -3.0353 1.00000
199 -3.0257 1.00000
200 -3.0191 1.00000
201 -3.0127 1.00000
202 -2.9745 1.00000
203 -2.9619 1.00000
204 -2.9579 1.00000
205 -2.8979 1.00000
206 -2.8721 1.00000
207 -2.8580 1.00000
208 -2.8514 1.00000
209 -2.8472 1.00000
210 -2.7526 1.00000
211 -2.7393 1.00000
212 -2.7272 1.00000
213 -2.4901 1.00000
214 -2.4773 1.00000
215 -2.4715 1.00000
216 -2.4229 1.00000
217 -2.3997 1.00000
218 -2.3916 1.00000
219 -2.3866 1.00000
220 -2.3845 1.00000
221 -2.3832 1.00000
222 -2.3671 1.00000
223 -2.3571 1.00000
224 -2.3505 1.00000
225 -2.3441 1.00000
226 -2.3002 1.00000
227 -2.2974 1.00000
228 -2.2829 1.00000
229 -2.2750 1.00000
230 -2.2463 1.00000
231 -2.2444 1.00000
232 -2.2344 1.00000
233 -2.2306 1.00000
234 -2.2270 1.00000
235 -2.2224 1.00000
236 -2.2094 1.00000
237 -2.1974 1.00000
238 -2.1899 1.00000
239 -2.1196 1.00000
240 -2.1144 1.00000
241 -2.1088 1.00000
242 -2.1051 1.00000
243 -2.0962 1.00000
244 -2.0943 1.00000
245 -2.0770 1.00000
246 -2.0574 1.00000
247 -1.9958 1.00000
248 -1.9731 1.00000
249 -1.9702 1.00000
250 -1.9654 1.00000
251 -1.9585 1.00000
252 -1.9492 1.00000
253 -1.9415 1.00000
254 -1.9369 1.00000
255 -1.9266 1.00000
256 -1.9135 1.00000
257 -1.9098 1.00000
258 -1.8743 1.00000
259 -1.8706 1.00000
260 -1.8670 1.00000
261 -1.8333 1.00000
262 -1.6448 1.00000
263 -1.6307 1.00000
264 -1.5693 1.00000
265 -1.5304 1.00000
266 -1.5187 1.00000
267 -1.5112 1.00000
268 -1.4695 1.00000
269 -1.4668 1.00000
270 -1.4615 1.00000
271 -1.4571 1.00000
272 -1.4564 1.00000
273 -1.4374 1.00000
274 -1.3594 1.00000
275 -1.3553 1.00000
276 -1.3421 1.00000
277 -1.2587 1.00000
278 -1.2541 1.00000
279 -1.2517 1.00000
280 -1.2477 1.00000
281 -1.2452 1.00000
282 -1.2435 1.00000
283 -1.2316 1.00000
284 -1.2184 1.00000
285 -1.1910 1.00000
286 -1.1240 1.00000
287 -1.1164 1.00000
288 -1.1001 1.00000
289 -1.0950 1.00000
290 -1.0916 1.00000
291 -1.0873 1.00000
292 -1.0858 1.00000
293 -1.0787 1.00000
294 -1.0756 1.00000
295 -1.0715 1.00000
296 -1.0649 1.00000
297 -1.0523 1.00000
298 -1.0495 1.00000
299 -1.0442 1.00000
300 -1.0371 1.00000
301 -0.9815 1.00000
302 -0.9768 1.00000
303 -0.9371 1.00000
304 -0.8810 1.00000
305 -0.7993 1.00000
306 -0.7922 1.00000
307 -0.7899 1.00000
308 -0.7835 1.00000
309 -0.7772 1.00000
310 -0.7674 1.00000
311 -0.6818 1.00000
312 -0.6782 1.00000
313 -0.6744 1.00000
314 -0.6065 1.00000
315 -0.6029 1.00000
316 -0.5998 1.00000
317 -0.5995 1.00000
318 -0.5939 1.00000
319 -0.5823 1.00000
320 -0.5701 1.00000
321 -0.5634 1.00000
322 -0.5573 1.00000
323 -0.5107 1.00000
324 -0.5006 1.00000
325 -0.5003 1.00000
326 -0.4967 1.00000
327 -0.4938 1.00000
328 -0.4928 1.00000
329 -0.4554 1.00000
330 -0.4507 1.00000
331 -0.4484 1.00000
332 -0.4440 1.00001
333 -0.4404 1.00001
334 -0.4396 1.00001
335 -0.4333 1.00003
336 -0.4301 1.00004
337 -0.4278 1.00005
338 -0.4233 1.00008
339 -0.4179 1.00015
340 -0.4048 1.00056
341 -0.3979 1.00107
342 -0.3801 1.00458
343 -0.3362 1.03495
344 -0.1612 -0.00374
345 -0.1583 -0.00299
346 -0.1530 -0.00194
347 -0.1495 -0.00144
348 -0.1438 -0.00086
349 -0.1380 -0.00050
350 -0.1073 -0.00002
351 -0.1022 -0.00001
352 -0.0998 -0.00001
353 0.1819 -0.00000
354 0.1836 -0.00000
355 0.1900 -0.00000
356 0.1930 -0.00000
357 0.1958 -0.00000
358 0.1987 -0.00000
359 0.4098 -0.00000
360 0.4136 -0.00000
361 0.4202 -0.00000
362 0.4230 -0.00000
363 0.4256 -0.00000
364 0.4280 -0.00000
365 0.5325 -0.00000
366 0.5465 -0.00000
367 0.5727 -0.00000
368 0.9479 -0.00000
369 0.9712 -0.00000
370 1.0480 -0.00000
371 1.4276 0.00000
372 1.4498 0.00000
373 1.4678 0.00000
374 1.4708 0.00000
375 1.4910 0.00000
376 1.5454 0.00000
377 2.4580 0.00000
378 2.5116 0.00000
379 2.5646 0.00000
380 2.6046 0.00000
381 2.6519 0.00000
382 2.7095 0.00000
383 2.9496 0.00000
384 3.0323 0.00000
385 3.0371 0.00000
386 3.0563 0.00000
387 3.4994 0.00000
388 3.5099 0.00000
389 3.5188 0.00000
390 3.6899 0.00000
391 3.7283 0.00000
392 3.7497 0.00000
393 3.7622 0.00000
394 3.7852 0.00000
395 3.8118 0.00000
396 3.9682 0.00000
397 3.9774 0.00000
398 4.0079 0.00000
399 4.3726 0.00000
400 4.3789 0.00000
401 4.4038 0.00000
402 4.6322 0.00000
403 4.6378 0.00000
404 4.6822 0.00000
405 4.6933 0.00000
406 5.0737 0.00000
407 5.1701 0.00000
408 5.2495 0.00000
409 5.3298 0.00000
410 5.3911 0.00000
411 5.4493 0.00000
412 5.5579 0.00000
413 5.6596 0.00000
414 5.7298 0.00000
415 5.7445 0.00000
416 5.7855 0.00000
417 5.8001 0.00000
418 5.8306 0.00000
419 5.9090 0.00000
420 5.9669 0.00000
421 5.9957 0.00000
422 6.1414 0.00000
423 6.2253 0.00000
424 6.2854 0.00000
425 6.3500 0.00000
426 6.3617 0.00000
427 6.3782 0.00000
428 6.4061 0.00000
429 6.4272 0.00000
430 6.4433 0.00000
431 6.4600 0.00000
432 6.5325 0.00000
433 6.5606 0.00000
434 6.5884 0.00000
435 6.5995 0.00000
436 6.6551 0.00000
437 6.7734 0.00000
438 6.8022 0.00000
439 6.8726 0.00000
440 6.9470 0.00000
441 6.9668 0.00000
442 6.9878 0.00000
443 7.4505 0.00000
444 7.4953 0.00000
445 7.5411 0.00000
446 7.6443 0.00000
447 7.8118 0.00000
448 7.8289 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
-6.712 0.000 0.000 -0.012 -0.000 -6.809 0.000 0.000
0.000 -6.594 -0.001 -0.000 -0.011 0.000 -6.693 -0.001
0.000 -0.001 -6.587 0.000 0.000 0.000 -0.001 -6.687
-0.012 -0.000 0.000 -6.596 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.713 -0.000 -0.010 0.000
-6.809 0.000 0.000 -0.012 -0.000 -6.889 0.000 0.000
0.000 -6.693 -0.001 -0.000 -0.010 0.000 -6.777 -0.001
0.000 -0.001 -6.687 0.000 0.000 0.000 -0.001 -6.771
-0.012 -0.000 0.000 -6.695 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.809 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.712 0.000 0.000 -0.012 -0.000 -6.809 0.000 0.000
0.000 -6.594 -0.001 -0.000 -0.011 0.000 -6.693 -0.001
0.000 -0.001 -6.587 0.000 0.000 0.000 -0.001 -6.687
-0.012 -0.000 0.000 -6.596 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.713 -0.000 -0.010 0.000
-6.809 0.000 0.000 -0.012 -0.000 -6.889 0.000 0.000
0.000 -6.693 -0.001 -0.000 -0.010 0.000 -6.777 -0.001
0.000 -0.001 -6.687 0.000 0.000 0.000 -0.001 -6.771
-0.012 -0.000 0.000 -6.695 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.809 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
3.145 -0.002 0.005 -0.229 -0.001 -2.112 0.001 -0.003 0.049 0.000 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 -2.746 -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 -0.000 0.000 0.050 0.000
0.001 -2.231 0.007 0.000 0.044 -0.001 2.246 -0.001 -0.001 0.074 0.007 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.007 -2.746 -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 -0.000 0.250 0.000 0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.324 0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.000 0.050 0.000 0.000 0.251 -0.001 -0.001 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 -0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.72077
E6 (eV) : -19.9448
E8 (eV) : -17.7760
% 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 389313.51531388753.93296************ -347.27294 -204.21146 -32.39078
Hartree399553.37697399130.53509************ -250.65322 -170.95629 16.59817
E(xc) -2990.96077 -2991.35452 -3009.35182 -0.38812 -0.20089 -0.27594
Local ************************807020.02712 579.63993 371.74137 8.27909
n-local 308.92219 301.68914 239.80025 1.95910 2.30135 0.48054
augment 3336.11330 3338.58707 3449.74888 0.39415 -0.94851 -0.45642
Kinetic 9864.04494 9877.33952 10141.84865 15.51674 2.74721 8.65316
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68871 -39.62384 -26.76410 0.02457 0.01608 -0.02259
-------------------------------------------------------------------------------------
Total -67.30090 -65.89950 -3.05605 -0.77979 0.48887 0.86523
in kB -34.86571 -34.13970 -1.58321 -0.40397 0.25326 0.44824
external pressure = -23.53 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
-----------------------------------------------------------------------------------------------
-.687E+00 0.162E-01 0.287E+04 0.673E+00 0.951E-02 -.287E+04 0.147E-01 -.280E-01 -.103E+01 0.105E-03 0.467E-04 -.405E-02
0.297E+00 -.649E+00 0.287E+04 -.287E+00 0.643E+00 -.287E+04 -.918E-02 0.531E-02 -.998E+00 0.134E-03 0.209E-04 -.401E-02
-.696E-01 -.811E+00 0.288E+04 0.963E-01 0.821E+00 -.287E+04 -.251E-01 -.978E-02 -.103E+01 0.247E-04 -.765E-05 -.404E-02
0.119E+01 -.183E+01 0.287E+04 -.118E+01 0.184E+01 -.287E+04 -.781E-02 -.636E-02 -.102E+01 0.115E-03 -.354E-04 -.418E-02
0.102E+01 0.154E+01 0.287E+04 -.103E+01 -.152E+01 -.287E+04 0.115E-01 -.240E-01 -.104E+01 -.102E-03 0.120E-03 -.416E-02
0.651E+00 0.133E+01 0.287E+04 -.640E+00 -.130E+01 -.287E+04 -.987E-02 -.262E-01 -.108E+01 0.101E-03 0.743E-04 -.423E-02
-.820E+00 0.228E+01 0.287E+04 0.831E+00 -.225E+01 -.287E+04 -.897E-02 -.320E-01 -.105E+01 0.232E-04 0.122E-03 -.405E-02
0.168E+01 0.836E+00 0.287E+04 -.166E+01 -.831E+00 -.287E+04 -.126E-01 -.605E-02 -.104E+01 0.233E-04 -.958E-04 -.411E-02
-.608E-01 -.206E+01 0.287E+04 0.647E-01 0.207E+01 -.287E+04 -.134E-02 -.369E-02 -.102E+01 -.787E-04 -.806E-04 -.423E-02
0.104E+00 -.146E+01 0.288E+04 -.131E+00 0.148E+01 -.287E+04 0.294E-01 -.135E-01 -.103E+01 -.209E-03 0.533E-04 -.416E-02
-.150E+01 -.783E+00 0.287E+04 0.148E+01 0.776E+00 -.287E+04 0.210E-01 0.585E-02 -.100E+01 -.170E-03 -.331E-04 -.405E-02
0.533E+00 -.202E+01 0.288E+04 -.529E+00 0.203E+01 -.288E+04 -.140E-02 -.126E-01 -.102E+01 0.798E-04 0.555E-05 -.419E-02
-.165E+01 0.147E+01 0.287E+04 0.164E+01 -.147E+01 -.287E+04 0.473E-02 -.181E-02 -.107E+01 -.226E-03 0.195E-04 -.412E-02
-.914E+00 0.154E+01 0.288E+04 0.928E+00 -.151E+01 -.287E+04 -.107E-01 -.254E-01 -.104E+01 0.548E-04 -.412E-04 -.407E-02
-.688E+00 0.115E+01 0.287E+04 0.687E+00 -.116E+01 -.287E+04 -.406E-04 0.727E-02 -.993E+00 0.101E-03 -.153E-03 -.405E-02
0.845E+00 0.766E+00 0.288E+04 -.854E+00 -.747E+00 -.288E+04 0.987E-02 -.204E-01 -.103E+01 0.254E-04 -.136E-04 -.418E-02
0.418E+00 -.198E+01 0.106E+04 -.424E+00 0.199E+01 -.106E+04 0.785E-02 -.131E-01 -.373E+00 -.210E-03 0.880E-04 -.146E-01
-.186E+01 0.478E+00 0.107E+04 0.186E+01 -.456E+00 -.107E+04 -.519E-03 -.223E-01 -.424E+00 -.511E-04 0.994E-04 -.145E-01
-.276E+01 -.245E+01 0.107E+04 0.276E+01 0.249E+01 -.107E+04 0.398E-02 -.411E-01 -.364E+00 0.132E-03 0.302E-04 -.145E-01
0.406E+01 0.668E+00 0.107E+04 -.405E+01 -.636E+00 -.107E+04 -.115E-01 -.330E-01 -.334E+00 -.199E-03 0.213E-04 -.144E-01
-.285E+00 0.144E+01 0.106E+04 0.279E+00 -.145E+01 -.106E+04 0.637E-02 0.829E-02 -.389E+00 0.249E-04 0.208E-04 -.145E-01
0.296E+01 0.414E+01 0.107E+04 -.293E+01 -.414E+01 -.107E+04 -.376E-01 0.150E-02 -.388E+00 0.157E-03 -.260E-03 -.143E-01
0.525E+00 -.164E+01 0.107E+04 -.506E+00 0.165E+01 -.106E+04 -.206E-01 -.126E-01 -.357E+00 0.179E-03 0.158E-04 -.144E-01
0.167E+01 0.235E+01 0.106E+04 -.160E+01 -.235E+01 -.106E+04 -.749E-01 -.573E-02 -.438E+00 0.331E-04 0.212E-04 -.144E-01
-.385E+01 0.642E+00 0.108E+04 0.383E+01 -.595E+00 -.108E+04 0.248E-01 -.485E-01 -.399E+00 0.470E-04 -.397E-04 -.145E-01
-.516E+00 -.573E+01 0.107E+04 0.524E+00 0.574E+01 -.107E+04 -.947E-02 -.766E-02 -.347E+00 0.171E-03 -.217E-04 -.146E-01
0.159E+01 0.794E+00 0.108E+04 -.159E+01 -.794E+00 -.108E+04 -.483E-02 -.367E-04 -.329E+00 0.203E-03 -.143E-03 -.144E-01
0.274E+01 -.528E+01 0.107E+04 -.274E+01 0.527E+01 -.107E+04 0.303E-02 0.570E-02 -.356E+00 -.929E-04 -.137E-04 -.146E-01
-.293E+01 0.369E+01 0.106E+04 0.292E+01 -.369E+01 -.106E+04 0.252E-02 -.324E-03 -.406E+00 -.912E-04 0.207E-03 -.145E-01
-.317E+00 0.523E+00 0.106E+04 0.302E+00 -.543E+00 -.106E+04 0.168E-01 0.206E-01 -.427E+00 -.372E-03 0.222E-04 -.146E-01
-.126E+01 0.540E+01 0.107E+04 0.121E+01 -.541E+01 -.107E+04 0.518E-01 0.393E-02 -.413E+00 -.982E-04 -.728E-04 -.144E-01
0.201E+00 -.288E+01 0.105E+04 -.193E+00 0.278E+01 -.105E+04 -.743E-02 0.961E-01 -.508E+00 0.168E-03 0.211E-04 -.146E-01
0.935E+01 0.176E+02 -.742E+03 -.932E+01 -.176E+02 0.742E+03 -.347E-01 -.159E-02 0.321E+00 -.648E-04 -.189E-03 -.147E-01
0.156E+02 -.513E+01 -.734E+03 -.156E+02 0.513E+01 0.734E+03 0.496E-02 -.276E-02 0.368E+00 -.375E-04 -.271E-03 -.147E-01
0.103E+02 0.972E+01 -.765E+03 -.104E+02 -.970E+01 0.765E+03 0.341E-01 -.131E-01 0.376E+00 0.135E-03 -.114E-03 -.146E-01
0.263E+01 -.333E+01 -.763E+03 -.266E+01 0.329E+01 0.763E+03 0.269E-01 0.344E-01 0.421E+00 -.790E-04 -.422E-04 -.148E-01
0.250E+01 0.140E+02 -.777E+03 -.248E+01 -.140E+02 0.777E+03 -.229E-01 0.808E-02 0.373E+00 -.355E-03 0.142E-03 -.149E-01
-.421E+01 -.556E+01 -.779E+03 0.421E+01 0.555E+01 0.779E+03 0.229E-02 0.623E-02 0.402E+00 -.704E-04 0.116E-03 -.149E-01
0.293E+01 0.596E+01 -.780E+03 -.293E+01 -.598E+01 0.780E+03 0.217E-02 0.241E-01 0.389E+00 0.108E-03 0.934E-04 -.148E-01
0.703E+01 -.619E+01 -.773E+03 -.702E+01 0.625E+01 0.773E+03 -.174E-01 -.592E-01 0.393E+00 -.235E-03 -.806E-04 -.149E-01
-.167E+02 -.659E+01 -.747E+03 0.167E+02 0.656E+01 0.746E+03 -.284E-02 0.253E-01 0.412E+00 0.435E-04 -.372E-05 -.149E-01
-.934E+01 0.144E+02 -.742E+03 0.943E+01 -.145E+02 0.742E+03 -.908E-01 0.574E-02 0.456E+00 -.180E-03 0.674E-04 -.149E-01
-.214E+01 -.810E+01 -.721E+03 0.211E+01 0.812E+01 0.721E+03 0.120E-01 -.184E-01 0.275E+00 0.746E-04 -.178E-03 -.148E-01
-.969E+01 0.574E+01 -.772E+03 0.966E+01 -.579E+01 0.771E+03 0.193E-01 0.565E-01 0.395E+00 0.109E-03 0.106E-03 -.148E-01
-.667E+01 -.166E+02 -.755E+03 0.666E+01 0.167E+02 0.755E+03 0.171E-02 -.464E-01 0.409E+00 0.167E-03 0.109E-03 -.148E-01
-.161E+01 -.208E+01 -.785E+03 0.159E+01 0.208E+01 0.785E+03 0.217E-01 -.541E-02 0.386E+00 0.269E-03 0.127E-03 -.148E-01
0.417E+01 -.199E+02 -.774E+03 -.417E+01 0.198E+02 0.774E+03 0.214E-02 0.112E+00 0.195E+00 0.138E-03 -.340E-04 -.148E-01
-.371E+01 0.595E+01 -.782E+03 0.372E+01 -.594E+01 0.782E+03 -.171E-01 -.104E-01 0.380E+00 -.219E-04 0.148E-03 -.148E-01
0.946E+01 0.586E+02 -.243E+04 -.935E+01 -.591E+02 0.243E+04 -.109E+00 0.493E+00 0.131E+01 -.203E-03 0.208E-04 -.471E-02
0.273E+02 0.598E+02 -.260E+04 -.273E+02 -.600E+02 0.260E+04 -.316E-01 0.137E+00 0.999E+00 -.236E-03 0.185E-03 -.464E-02
0.703E+02 0.565E+02 -.250E+04 -.707E+02 -.573E+02 0.250E+04 0.441E+00 0.853E+00 0.221E+01 0.271E-04 -.139E-03 -.474E-02
-.114E+02 0.666E+02 -.258E+04 0.115E+02 -.667E+02 0.258E+04 -.246E-01 0.227E-01 0.863E+00 -.182E-03 0.153E-03 -.447E-02
0.240E+02 -.826E+02 -.246E+04 -.237E+02 0.834E+02 0.245E+04 -.368E+00 -.817E+00 0.237E+01 0.377E-04 -.274E-03 -.447E-02
0.124E+02 -.253E+02 -.262E+04 -.125E+02 0.254E+02 0.262E+04 0.591E-01 -.893E-01 0.909E+00 0.272E-04 -.871E-04 -.437E-02
0.534E+02 -.264E+02 -.257E+04 -.538E+02 0.266E+02 0.257E+04 0.393E+00 -.236E+00 0.122E+01 -.186E-04 -.298E-03 -.469E-02
0.883E+01 0.804E+01 -.264E+04 -.886E+01 -.799E+01 0.264E+04 0.219E-01 -.508E-01 0.987E+00 -.237E-03 -.178E-04 -.455E-02
0.122E+02 0.164E+02 -.264E+04 -.122E+02 -.165E+02 0.264E+04 0.387E-01 0.107E+00 0.996E+00 0.224E-03 0.118E-03 -.461E-02
-.194E+01 0.125E+02 -.261E+04 0.182E+01 -.125E+02 0.261E+04 0.114E+00 0.153E-01 0.100E+01 0.193E-03 0.315E-04 -.458E-02
-.284E+02 0.181E+02 -.263E+04 0.284E+02 -.181E+02 0.263E+04 0.256E-01 0.166E-01 0.960E+00 0.195E-03 0.123E-03 -.447E-02
-.789E+02 0.229E+02 -.253E+04 0.789E+02 -.230E+02 0.253E+04 -.394E-01 0.872E-01 0.433E+00 -.546E-05 0.176E-03 -.450E-02
-.146E+02 -.250E+02 -.263E+04 0.146E+02 0.251E+02 0.263E+04 -.193E-01 -.247E-01 0.985E+00 -.368E-04 0.406E-04 -.459E-02
-.464E+02 -.795E+02 -.247E+04 0.467E+02 0.794E+02 0.247E+04 -.364E+00 -.163E-01 0.415E+00 0.573E-04 -.180E-06 -.469E-02
-.629E+01 -.555E+02 -.261E+04 0.636E+01 0.557E+02 0.261E+04 -.747E-01 -.123E+00 0.995E+00 0.246E-03 -.112E-04 -.447E-02
-.376E+02 -.282E+02 -.261E+04 0.376E+02 0.283E+02 0.261E+04 -.320E-01 -.300E-01 0.953E+00 -.848E-04 -.186E-04 -.454E-02
-.169E+02 0.189E+02 -.207E+03 0.160E+02 -.176E+02 0.197E+03 0.932E+00 -.202E+01 0.859E+01 -.690E-05 0.166E-05 0.441E-03
-.572E+02 -.197E+02 -.255E+03 0.594E+02 0.201E+02 0.253E+03 -.312E+01 -.420E+00 0.383E+01 0.533E-06 -.401E-05 0.383E-03
-.264E+02 0.338E+02 -.318E+03 0.326E+02 -.371E+02 0.322E+03 -.637E+01 0.348E+01 -.318E+01 0.498E-04 -.361E-04 0.443E-03
0.246E+02 -.900E+02 -.335E+03 -.251E+02 0.975E+02 0.339E+03 0.477E+00 -.758E+01 -.321E+01 0.531E-05 0.323E-04 0.445E-03
-.378E+02 -.174E+03 -.165E+04 0.112E+02 0.185E+03 0.165E+04 0.274E+02 -.103E+02 0.407E+01 0.717E-05 0.107E-05 0.256E-02
0.171E+03 -.341E+01 -.181E+04 -.200E+03 -.173E+02 0.179E+04 0.287E+02 0.208E+02 0.256E+02 0.443E-05 -.165E-03 0.254E-02
-.188E+03 0.266E+03 -.168E+04 0.206E+03 -.302E+03 0.170E+04 -.183E+02 0.359E+02 -.221E+02 -.313E-04 -.961E-05 0.258E-02
0.262E+03 0.530E+02 -.168E+04 -.311E+03 -.611E+02 0.169E+04 0.487E+02 0.787E+01 -.116E+02 -.310E-04 -.624E-04 0.267E-02
-.200E+03 -.122E+03 -.176E+04 0.203E+03 0.131E+03 0.177E+04 -.291E+01 -.823E+01 -.158E+02 0.471E-04 -.362E-04 0.260E-02
-----------------------------------------------------------------------------------------------
-.754E+02 -.397E+02 0.137E+02 0.682E-12 0.284E-13 0.148E-10 0.754E+02 0.397E+02 -.131E+02 0.521E-04 -.281E-03 -.593E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00186 6.36555 0.01907 0.000714 -0.002222 -0.006588
9.61861 8.76662 0.01659 0.001122 -0.000790 -0.003381
8.23227 6.36656 0.01805 0.001769 -0.000310 -0.006119
6.84461 8.76682 0.02614 0.002252 -0.001364 -0.002433
12.38717 3.96439 0.02030 0.000744 0.000024 -0.003469
11.00370 1.56241 0.03055 0.000996 0.000648 -0.002588
9.61775 3.96429 0.02128 0.001772 -0.000172 -0.005000
2.68847 1.56513 0.01939 0.002800 -0.000663 -0.007456
15.16048 8.76628 0.03186 0.002491 -0.000649 -0.001323
13.77236 6.36724 0.01657 0.003028 -0.001044 -0.002308
12.38742 8.76602 0.02384 0.001982 -0.000354 -0.001574
5.45931 6.36626 0.01569 0.002917 0.000043 -0.004700
8.23100 1.56277 0.02626 0.002302 0.000206 -0.004505
6.84671 3.96381 0.01958 0.002486 -0.000028 -0.007758
5.45991 1.56293 0.02394 -0.000359 -0.001216 -0.009605
4.07334 3.96419 0.01434 0.001341 -0.001102 -0.008911
12.38766 7.16063 2.31638 0.001773 -0.000353 -0.006939
11.00268 4.75737 2.31640 -0.000416 -0.000162 -0.005304
9.61767 7.16391 2.31298 0.001124 -0.000275 -0.008308
13.77425 4.75994 2.30686 0.001804 0.000016 -0.006808
11.00298 9.56087 2.32268 -0.000029 0.001812 -0.006460
4.07552 2.36076 2.31549 -0.003473 -0.003134 -0.010963
8.23371 9.56471 2.31430 -0.001662 0.004219 -0.008947
12.39231 2.35738 2.32110 -0.001408 -0.003919 -0.009517
8.23094 4.76066 2.31189 -0.002631 -0.001501 -0.004572
6.84355 7.16072 2.31462 -0.000878 -0.001717 -0.002993
5.45852 4.75946 2.30615 -0.003711 -0.000006 -0.012244
15.16072 7.15870 2.31735 0.002155 -0.000627 -0.001698
9.61892 2.35588 2.32147 -0.000879 0.002373 -0.002888
13.77359 9.56022 2.32620 0.001425 0.000434 -0.005460
6.84513 2.35873 2.31940 -0.000347 -0.001242 -0.012486
16.54718 9.55395 2.33475 0.000900 -0.000901 -0.004547
5.46018 3.15154 4.56788 -0.005182 -0.004594 -0.017962
4.06904 5.55258 4.55458 -0.002548 -0.001361 -0.003118
2.68211 3.15183 4.57059 -0.006960 -0.001236 -0.014110
12.38326 5.55043 4.56616 -0.001682 0.001958 -0.006706
6.84636 0.75615 4.58437 0.001442 0.000732 -0.010298
11.00201 7.95614 4.57831 0.000193 -0.003769 -0.009073
4.07203 0.75716 4.57940 -0.001166 -0.002726 -0.011232
13.77322 7.96095 4.57632 -0.000946 -0.000173 -0.004869
9.61915 5.55253 4.56635 -0.000912 -0.004805 -0.004521
8.23887 3.15142 4.57026 0.003447 0.000411 -0.001953
6.84383 5.55452 4.55910 -0.010038 0.000001 -0.002176
11.00233 3.14782 4.57903 -0.012787 0.006984 0.006656
8.23065 7.96680 4.56373 0.000225 -0.005793 -0.004212
1.29894 0.75340 4.58408 -0.003665 -0.001770 -0.009974
5.45872 7.94732 4.59349 -0.001049 -0.006579 0.003488
9.61793 0.75183 4.58905 -0.000959 0.000393 -0.006753
6.84836 3.93462 6.84179 -0.001456 -0.004342 -0.009723
5.45626 1.54348 6.88087 0.000599 -0.003480 -0.013256
4.05313 3.93372 6.83481 -0.000059 -0.007320 -0.010278
8.23026 1.54773 6.88774 -0.000787 -0.003189 -0.014788
5.45245 6.34243 6.85821 -0.011565 -0.018373 0.035993
15.15274 8.75322 6.89006 -0.004120 -0.000014 -0.009184
13.75158 6.35716 6.84017 -0.006710 -0.004638 -0.007191
12.38298 8.75504 6.88323 -0.001744 -0.002552 -0.010789
2.67907 1.54320 6.88063 -0.002943 -0.003532 -0.014727
12.37648 3.94852 6.87384 -0.004146 -0.002438 -0.011552
10.99730 1.54876 6.88794 -0.004593 0.004865 -0.012940
9.61766 3.94800 6.88217 -0.023964 0.025599 0.048896
9.61485 8.75400 6.87668 0.000240 0.004090 -0.013135
8.24265 6.36525 6.82981 0.004739 -0.095185 0.179712
6.84602 8.75341 6.88200 -0.004078 -0.000834 -0.012489
10.99903 6.35218 6.87448 0.004196 -0.001155 -0.002815
8.39021 3.52227 9.68282 0.023089 -0.632844 -1.730463
8.29730 5.34726 8.83680 -0.887447 -0.057961 1.676372
5.53617 4.89018 9.61456 -0.147883 0.190650 -0.048853
4.69757 6.19783 9.59850 -0.090636 -0.016696 0.090767
7.58760 5.27116 9.65503 0.820548 0.753072 -0.892813
4.73404 5.30399 9.20841 0.163899 0.068423 0.127903
8.50025 3.28955 10.60407 0.324155 -0.416284 1.637441
6.39988 4.39842 11.50899 -0.014318 -0.202516 0.464928
7.80619 4.62939 11.22994 -0.114529 0.462956 -1.162353
-----------------------------------------------------------------------------------
total drift: -0.000219 -0.000070 -0.004554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5445127404 eV
energy without entropy= -454.5434172183 energy(sigma->0) = -454.54414757
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.202 7.791
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
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 7.201 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 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 7.839
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 0.373 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 7.780
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 7.210 7.817
63 0.374 0.213 7.205 7.792
64 0.375 0.215 7.203 7.793
65 1.195 0.721 0.402 2.318
66 1.029 0.546 0.261 1.835
67 1.144 0.637 0.343 2.124
68 1.176 0.625 0.351 2.153
69 0.152 0.627 0.000 0.779
70 0.148 0.638 0.000 0.786
71 0.151 0.636 0.000 0.786
72 0.154 0.626 0.000 0.780
73 0.524 0.672 0.096 1.291
--------------------------------------------------
tot 29.36 21.34 462.29 512.99
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): 5936.875
User time (sec): 4811.906
System time (sec): 1124.970
Elapsed time (sec): 5938.875
Maximum memory used (kb): 217260.
Average memory used (kb): N/A
Minor page faults: 152013
Major page faults: 0
Voluntary context switches: 3656