iterations/neb1_max2_image03_iter32_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:14:42
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 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 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 6 2.77 3 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 15 2.77 5 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 26 2.80 27 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.81
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.78 27 2.79 20 2.79
22 2.81
17 0.744 0.746 0.080- 36 2.77 40 2.77 19 2.77 38 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 24 2.77 25 2.77 29 2.77 17 2.77 19 2.78
44 2.78 5 2.79 7 2.80 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.77 21 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.78
18 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 18 2.77 28 2.77 24 2.77 27 2.77 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- 38 2.77 39 2.77 19 2.77 23 2.77 30 2.77 17 2.77 37 2.77 31 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.76 35 2.77 27 2.77 31 2.77 23 2.77 24 2.77 20 2.77 21 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.75 24 2.77 21 2.77 22 2.77 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 2.76 44 2.76 23 2.77 20 2.77 22 2.77 18 2.77 46 2.77 29 2.77
32 2.78 6 2.80 8 2.80 5 2.81
25 0.495 0.496 0.080- 43 2.75 41 2.76 18 2.77 31 2.77 42 2.77 27 2.77 26 2.77 19 2.78
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 43 2.76 34 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 40 2.77 20 2.77 26 2.77 27 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 31 2.77 32 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 25 2.77 27 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 48 2.77 26 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 49 2.77 39 2.77 37 2.77 43 2.77 34 2.78 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 36 2.77 47 2.77 33 2.78 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 44 2.77 22 2.77 39 2.77 46 2.77 36 2.77 34 2.77
33 2.78 20 2.78 58 2.81 57 2.81
36 0.828 0.578 0.157- 18 2.76 41 2.76 17 2.77 20 2.77 35 2.77 44 2.77 34 2.77 55 2.78
38 2.78 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 40 2.77 30 2.77 33 2.77 42 2.77 21 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 45 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.78 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 33 2.77 35 2.77 21 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.75 62 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 44 2.78
43 2.78 45 2.79 60 2.80 64 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 37 2.77 41 2.77 25 2.77 49 2.77
43 2.78 33 2.78 60 2.79 52 2.82
43 0.328 0.579 0.157- 25 2.75 26 2.76 27 2.76 47 2.77 33 2.77 34 2.78 41 2.78 42 2.78
62 2.78 45 2.79 53 2.79 49 2.80
44 0.829 0.328 0.158- 24 2.76 46 2.76 29 2.76 35 2.77 42 2.77 48 2.77 36 2.77 41 2.78
18 2.78 60 2.78 58 2.80 59 2.81
45 0.327 0.830 0.157- 23 2.75 62 2.76 46 2.76 39 2.76 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.79 61 2.81 63 2.82
46 0.078 0.079 0.158- 45 2.76 32 2.76 44 2.76 35 2.77 48 2.77 39 2.77 24 2.77 47 2.78
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.828 0.158- 53 2.77 32 2.77 43 2.77 45 2.77 34 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.412 0.410 0.235- 52 2.76 33 2.77 50 2.77 42 2.77 66 2.78 60 2.78 53 2.78 51 2.79
43 2.80 62 2.81
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.78 57 2.78 51 2.78 39 2.80 37 2.80
33 2.82
51 0.160 0.410 0.235- 57 2.76 35 2.76 58 2.76 50 2.78 33 2.78 53 2.79 55 2.79 49 2.79
34 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.78 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79
43 2.79
54 0.911 0.912 0.237- 52 2.76 59 2.77 56 2.77 55 2.77 53 2.78 63 2.78 48 2.80 47 2.81
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 58 2.77 54 2.77 40 2.77 36 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 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- 63 2.76 51 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 2.75 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.80 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 63 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.81
60 0.663 0.411 0.236- 58 2.75 59 2.76 64 2.77 52 2.77 66 2.77 49 2.78 44 2.78 42 2.79
62 2.80 41 2.80
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 38 2.80
45 2.81
62 0.412 0.664 0.234- 66 2.12 61 2.75 45 2.76 64 2.76 41 2.76 63 2.76 43 2.78 53 2.79
60 2.80 49 2.81
63 0.162 0.912 0.237- 57 2.76 62 2.76 59 2.77 61 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 60 2.77 61 2.77 38 2.80 36 2.81
41 2.81
65 0.532 0.419 0.327- 69 1.00 66 1.63
66 0.457 0.568 0.300- 69 0.98 65 1.63 62 2.12 60 2.77 49 2.78
67 0.247 0.508 0.330- 70 0.98 68 1.55
68 0.103 0.644 0.329- 70 0.98 67 1.55
69 0.443 0.507 0.321- 66 0.98 65 1.00
70 0.151 0.548 0.318- 68 0.98 67 0.98
71 0.598 0.337 0.379-
72 0.348 0.461 0.397-
73 0.477 0.463 0.398-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660844910 0.663006570 0.000661110
0.411066890 0.913020600 0.000562170
0.410979750 0.663088960 0.000609010
0.160805500 0.913074670 0.000874660
0.910850900 0.412899670 0.000697850
0.911150310 0.162706650 0.001050450
0.661056120 0.412874730 0.000728260
0.160982570 0.163047390 0.000739410
0.910899910 0.913002310 0.001057480
0.910617840 0.663166450 0.000559420
0.660823070 0.912956310 0.000793440
0.160856380 0.663054670 0.000528720
0.661041670 0.162730610 0.000902080
0.411133650 0.412808730 0.000664650
0.411079460 0.162792740 0.000866910
0.160973950 0.412860390 0.000521760
0.744443440 0.745817670 0.079753230
0.744760280 0.495503990 0.079694780
0.494511780 0.746121350 0.079611890
0.994496800 0.495785680 0.079425230
0.494611030 0.995774500 0.079959200
0.244767110 0.246007420 0.079798350
0.244577320 0.996281890 0.079633250
0.994949870 0.245666650 0.079939290
0.494587570 0.495783820 0.079515690
0.244368610 0.745836010 0.079602770
0.244508850 0.495688610 0.079365800
0.994589750 0.745623200 0.079722530
0.744869560 0.245410430 0.079893880
0.744465700 0.995740080 0.080061270
0.494628010 0.245723950 0.079878540
0.994904630 0.995192260 0.080329650
0.328380750 0.328337500 0.157340180
0.077824930 0.578386550 0.156732930
0.077957110 0.328373140 0.157444210
0.827946840 0.578155370 0.157211450
0.578130930 0.078795750 0.157846200
0.577986180 0.828784290 0.157615870
0.327870130 0.079007160 0.157678130
0.827731290 0.829232130 0.157515330
0.578731080 0.578345870 0.157027050
0.578976190 0.328260200 0.157269200
0.328147010 0.578531490 0.156716940
0.828787520 0.327747040 0.157545490
0.327206670 0.830434430 0.156888060
0.077961770 0.078651860 0.157816190
0.078349670 0.828151410 0.157921940
0.828325030 0.078409100 0.157972880
0.412266520 0.410180370 0.235240020
0.411707040 0.160852520 0.236938350
0.160490420 0.410382310 0.235429870
0.661791580 0.161277530 0.237040930
0.161280600 0.661416450 0.235544720
0.910970710 0.911741240 0.237184550
0.909386120 0.662341200 0.235487270
0.661074500 0.911936690 0.236986340
0.161266320 0.160973100 0.236924460
0.910813690 0.411417850 0.236664730
0.911401170 0.161320070 0.237154580
0.662845630 0.410977580 0.236114830
0.411322180 0.912078610 0.236755000
0.411530400 0.664420850 0.234273960
0.161512070 0.912021640 0.236914420
0.661364100 0.661771380 0.236627140
0.532332040 0.418984170 0.326740430
0.456899850 0.568357600 0.299827600
0.246612460 0.508183920 0.329756490
0.102614920 0.643580710 0.329290360
0.443395050 0.507066350 0.320966850
0.151175180 0.548013200 0.317724090
0.597737930 0.336678500 0.379320740
0.347673900 0.460875050 0.396548280
0.477183460 0.462818300 0.397780620
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66084491 0.66300657 0.00066111
0.41106689 0.91302060 0.00056217
0.41097975 0.66308896 0.00060901
0.16080550 0.91307467 0.00087466
0.91085090 0.41289967 0.00069785
0.91115031 0.16270665 0.00105045
0.66105612 0.41287473 0.00072826
0.16098257 0.16304739 0.00073941
0.91089991 0.91300231 0.00105748
0.91061784 0.66316645 0.00055942
0.66082307 0.91295631 0.00079344
0.16085638 0.66305467 0.00052872
0.66104167 0.16273061 0.00090208
0.41113365 0.41280873 0.00066465
0.41107946 0.16279274 0.00086691
0.16097395 0.41286039 0.00052176
0.74444344 0.74581767 0.07975323
0.74476028 0.49550399 0.07969478
0.49451178 0.74612135 0.07961189
0.99449680 0.49578568 0.07942523
0.49461103 0.99577450 0.07995920
0.24476711 0.24600742 0.07979835
0.24457732 0.99628189 0.07963325
0.99494987 0.24566665 0.07993929
0.49458757 0.49578382 0.07951569
0.24436861 0.74583601 0.07960277
0.24450885 0.49568861 0.07936580
0.99458975 0.74562320 0.07972253
0.74486956 0.24541043 0.07989388
0.74446570 0.99574008 0.08006127
0.49462801 0.24572395 0.07987854
0.99490463 0.99519226 0.08032965
0.32838075 0.32833750 0.15734018
0.07782493 0.57838655 0.15673293
0.07795711 0.32837314 0.15744421
0.82794684 0.57815537 0.15721145
0.57813093 0.07879575 0.15784620
0.57798618 0.82878429 0.15761587
0.32787013 0.07900716 0.15767813
0.82773129 0.82923213 0.15751533
0.57873108 0.57834587 0.15702705
0.57897619 0.32826020 0.15726920
0.32814701 0.57853149 0.15671694
0.82878752 0.32774704 0.15754549
0.32720667 0.83043443 0.15688806
0.07796177 0.07865186 0.15781619
0.07834967 0.82815141 0.15792194
0.82832503 0.07840910 0.15797288
0.41226652 0.41018037 0.23524002
0.41170704 0.16085252 0.23693835
0.16049042 0.41038231 0.23542987
0.66179158 0.16127753 0.23704093
0.16128060 0.66141645 0.23554472
0.91097071 0.91174124 0.23718455
0.90938612 0.66234120 0.23548727
0.66107450 0.91193669 0.23698634
0.16126632 0.16097310 0.23692446
0.91081369 0.41141785 0.23666473
0.91140117 0.16132007 0.23715458
0.66284563 0.41097758 0.23611483
0.41132218 0.91207861 0.23675500
0.41153040 0.66442085 0.23427396
0.16151207 0.91202164 0.23691442
0.66136410 0.66177138 0.23662714
0.53233204 0.41898417 0.32674043
0.45689985 0.56835760 0.29982760
0.24661246 0.50818392 0.32975649
0.10261492 0.64358071 0.32929036
0.44339505 0.50706635 0.32096685
0.15117518 0.54801320 0.31772409
0.59773793 0.33667850 0.37932074
0.34767390 0.46087505 0.39654828
0.47718346 0.46281830 0.39778062
position of ions in cartesian coordinates (Angst):
11.00206399 6.36588170 0.01920684
9.61874037 8.76640051 0.01633239
8.23229092 6.36667277 0.01769321
6.84441735 8.76691966 0.02541098
12.38740026 3.96447120 0.02027423
11.00378750 1.56223382 0.03051811
9.61781251 3.96423174 0.02115771
2.68864241 1.56550545 0.02148164
15.16023719 8.76622489 0.03072234
13.77215752 6.36741680 0.01625250
12.38740552 8.76578322 0.02305135
5.45900829 6.36634354 0.01536059
8.23099109 1.56246387 0.02620760
6.84658146 3.96359804 0.01930969
5.46002973 1.56306042 0.02518583
4.07337251 3.96409405 0.01515839
12.38797157 7.16099549 2.31702370
11.00388318 4.75759959 2.31532558
9.61868793 7.16391129 2.31291743
13.77424829 4.76030424 2.30749451
11.00372785 9.56096509 2.32300762
4.07743785 2.36204919 2.31833454
8.23444205 9.56583681 2.31353799
12.39274930 2.35877728 2.32242919
8.23179484 4.76028638 2.31012259
6.84379410 7.16117158 2.31265247
5.45866953 4.75937222 2.30576792
15.16024041 7.15912828 2.31613179
9.61871382 2.35631717 2.32110992
13.77365053 9.56063460 2.32597300
6.84604901 2.35932745 2.32066425
16.54720485 9.55537469 2.33377009
5.46084645 3.15254445 4.57111173
4.06909357 5.55339950 4.55346966
2.68462241 3.15288665 4.57413406
12.38433789 5.55117982 4.56737182
6.84647946 0.75656026 4.58581284
11.00239798 7.95760251 4.57912119
4.07303519 0.75859012 4.58093000
13.77377937 7.96190246 4.57620026
9.62236396 5.55300891 4.56201455
8.23874427 3.15180225 4.56904959
6.84519266 5.55479115 4.55300511
11.00553258 3.14687513 4.57707648
8.23117835 7.97344639 4.55797656
1.30035686 0.75517870 4.58494097
5.45947012 7.95152589 4.58801326
9.61821281 0.75284783 4.58949319
6.84457130 3.93836174 6.83428998
5.45623214 1.54443132 6.88363056
4.05427455 3.94030068 6.83980558
8.23125019 1.54851207 6.88661076
5.45463019 6.35061411 6.84314225
15.15403146 8.75411669 6.89078327
13.75392683 6.35949313 6.84147319
12.38454089 8.75599331 6.88502479
2.68028960 1.54558908 6.88322702
12.37877332 3.95024345 6.87568124
10.99888233 1.54892052 6.88991257
9.62713587 3.94601619 6.85970532
9.61634887 8.75735596 6.87830380
8.24577918 6.37946096 6.80622361
6.84641360 8.75680896 6.88293534
11.00097298 6.35402198 6.87458916
8.22452901 4.02289175 9.49259759
8.21626395 5.45710617 8.71071496
5.55125916 4.87934640 9.58022141
4.70533820 6.17936360 9.56667921
7.72677267 4.86861601 9.32486116
4.71394727 5.26176868 9.23065117
8.49342021 3.23263087 11.02018242
6.40946282 4.42510856 11.52068401
7.85609454 4.44376674 11.55648646
--------------------------------------------------------------------------------------------------------
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 4618 (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) : 0.4227838E+04 (-0.2538733E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14408.889702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004028 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65633180
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403896.91730618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94343849
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00464647
eigenvalues EBANDS = 2469.63511328
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.83821932 eV
energy without entropy = 4227.83357285 energy(sigma->0) = 4227.83667050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4331516E+04 (-0.3931876E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14408.889702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004028 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65633180
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403896.91730618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94343849
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00049500
eigenvalues EBANDS = -1861.87680876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.67785419 eV
energy without entropy = -103.67834919 energy(sigma->0) = -103.67801919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3232098E+03 (-0.3021806E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14408.889702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004028 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65633180
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403896.91730618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94343849
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00988160
eigenvalues EBANDS = -2185.09601291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.88767174 eV
energy without entropy = -426.89755334 energy(sigma->0) = -426.89096560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8548099E+01 (-0.8445318E+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 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14408.889702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004028 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65633180
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403896.91730618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94343849
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01053759
eigenvalues EBANDS = -2193.64476760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.43577043 eV
energy without entropy = -435.44630802 energy(sigma->0) = -435.43928296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2985342E+00 (-0.2977634E+00)
number of electron 674.0000009 magnetization 69.8694829
augmentation part 188.3223497 magnetization 53.6464545
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000325 electrons x Angstroem
Tr[quadrupol] -14408.889702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99515E+01 rms(broyden)= 0.99511E+01
rms(prec ) = 0.10028E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65633180
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403896.91730618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.94343849
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01067504
eigenvalues EBANDS = -2193.94343922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.73430461 eV
energy without entropy = -435.74497964 energy(sigma->0) = -435.73786295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4693487E+02 (-0.1113380E+02)
number of electron 674.0000009 magnetization 67.2410642
augmentation part 199.3732341 magnetization 50.2306796
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.864617 electrons x Angstroem
Tr[quadrupol] -14395.716832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021870 eV
added-field ion interaction 9.910916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73441E+01 rms(broyden)= 0.73436E+01
rms(prec ) = 0.79082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.54134965
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403056.50194501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.61261356
PAW double counting = 52070.78707738 -50362.78714580
entropy T*S EENTRO = 0.00814110
eigenvalues EBANDS = -2912.12360138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79943873 eV
energy without entropy = -388.80757983 energy(sigma->0) = -388.80215243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11344
total energy-change (2. order) :-0.4302294E+03 (-0.4593863E+02)
number of electron 674.0000008 magnetization 65.7592252
augmentation part 181.0872759 magnetization 46.6078611
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -6.504691 electrons x Angstroem
Tr[quadrupol] -14400.115258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.237817 eV
added-field ion interaction -346.267595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15514E+02 rms(broyden)= 0.15514E+02
rms(prec ) = 0.20824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
1.0382 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1006.14689149
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403818.59878584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71138056
PAW double counting = 55876.99147669 -54201.05821047
entropy T*S EENTRO = 0.00721261
eigenvalues EBANDS = -2182.89288059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -819.02884379 eV
energy without entropy = -819.03605640 energy(sigma->0) = -819.03124799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) : 0.3217519E+03 (-0.1101702E+02)
number of electron 674.0000009 magnetization 62.8847834
augmentation part 195.5676511 magnetization 51.0741398
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.031787 electrons x Angstroem
Tr[quadrupol] -14409.611319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.120770 eV
added-field ion interaction 96.034991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91838E+01 rms(broyden)= 0.91836E+01
rms(prec ) = 0.10259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6150
1.3685 0.3152 0.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1449.56652399
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403587.65819184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50723019
PAW double counting = 57838.94012693 -56187.22719618
entropy T*S EENTRO = -0.00683779
eigenvalues EBANDS = -2511.06266709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.27694003 eV
energy without entropy = -497.27010224 energy(sigma->0) = -497.27466076
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.6023159E+02 (-0.6601504E+01)
number of electron 674.0000009 magnetization 60.2653989
augmentation part 199.3319097 magnetization 50.3722591
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.739556 electrons x Angstroem
Tr[quadrupol] -14387.358180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016001 eV
added-field ion interaction -26.129811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65596E+01 rms(broyden)= 0.65593E+01
rms(prec ) = 0.89972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
1.6786 0.6666 0.3639 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.50649125
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -402966.78466790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40002045
PAW double counting = 60649.06071483 -59027.56164918
entropy T*S EENTRO = -0.01749599
eigenvalues EBANDS = -2924.31283084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437.04534560 eV
energy without entropy = -437.02784962 energy(sigma->0) = -437.03951361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) : 0.5748077E+02 (-0.3789200E+01)
number of electron 674.0000009 magnetization 58.0117203
augmentation part 199.5856267 magnetization 42.3210048
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -2.451779 electrons x Angstroem
Tr[quadrupol] -14420.604718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.175860 eV
added-field ion interaction -115.886462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31911E+01 rms(broyden)= 0.31909E+01
rms(prec ) = 0.46805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.6494 0.7271 0.7271 0.3296 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1237.58998173
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403767.40732813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.09283381
PAW double counting = 61013.66402352 -59385.56963513
entropy T*S EENTRO = -0.00513309
eigenvalues EBANDS = -1987.59339405
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.56457958 eV
energy without entropy = -379.55944649 energy(sigma->0) = -379.56286855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10552
total energy-change (2. order) :-0.1073978E+02 (-0.2094645E+01)
number of electron 674.0000010 magnetization 56.3133837
augmentation part 200.4762394 magnetization 41.0225438
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.687179 electrons x Angstroem
Tr[quadrupol] -14429.577702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013815 eV
added-field ion interaction -36.580950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48909E+01 rms(broyden)= 0.48905E+01
rms(prec ) = 0.65192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.1402 0.7388 0.5039 0.5039 0.1206 0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.05753898
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403835.37777751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13998387
PAW double counting = 61419.29270536 -59792.47864561
entropy T*S EENTRO = 0.00775963
eigenvalues EBANDS = -2006.60999439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.30435792 eV
energy without entropy = -390.31211754 energy(sigma->0) = -390.30694446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9935
total energy-change (2. order) : 0.1963609E+02 (-0.5434191E+00)
number of electron 674.0000010 magnetization 55.2848666
augmentation part 200.6989272 magnetization 40.0265734
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.549857 electrons x Angstroem
Tr[quadrupol] -14423.742347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008845 eV
added-field ion interaction -25.989699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24096E+01 rms(broyden)= 0.24095E+01
rms(prec ) = 0.29320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6709
2.0583 0.6004 0.6004 0.5176 0.5176 0.1206 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.65375955
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403738.86969455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19339238
PAW double counting = 62267.11337787 -60650.13091432
entropy T*S EENTRO = -0.00499160
eigenvalues EBANDS = -2084.28726716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.66826607 eV
energy without entropy = -370.66327448 energy(sigma->0) = -370.66660221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.4632451E+00 (-0.1660101E+00)
number of electron 674.0000009 magnetization 54.2816028
augmentation part 200.9766977 magnetization 37.7367225
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.127879 electrons x Angstroem
Tr[quadrupol] -14418.273242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction -4.899717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16074E+01 rms(broyden)= 0.16074E+01
rms(prec ) = 0.19283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
2.0524 0.5688 0.5688 0.5774 0.5774 0.1206 0.3215 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.75210830
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403602.88228679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23926042
PAW double counting = 62189.12039865 -60571.68019606
entropy T*S EENTRO = -0.00485220
eigenvalues EBANDS = -2240.41352510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.20502101 eV
energy without entropy = -370.20016881 energy(sigma->0) = -370.20340361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10318
total energy-change (2. order) :-0.4593490E+01 (-0.1668340E+00)
number of electron 674.0000009 magnetization 52.0366366
augmentation part 201.0262176 magnetization 36.1904585
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.077312 electrons x Angstroem
Tr[quadrupol] -14413.313046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction 2.962252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13237E+01 rms(broyden)= 0.13236E+01
rms(prec ) = 0.14401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
2.1144 0.8242 0.8242 0.4974 0.4974 0.5601 0.1206 0.2992 0.2505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.61438078
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403500.67376392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.33729867
PAW double counting = 62150.61626849 -60532.52092024
entropy T*S EENTRO = -0.01045766
eigenvalues EBANDS = -2351.82538898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.79851110 eV
energy without entropy = -374.78805344 energy(sigma->0) = -374.79502521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.7968565E+01 (-0.2133774E+00)
number of electron 674.0000009 magnetization 49.8442420
augmentation part 201.1026788 magnetization 34.0562523
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.375276 electrons x Angstroem
Tr[quadrupol] -14406.512514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004120 eV
added-field ion interaction 11.019795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13173E+01 rms(broyden)= 0.13172E+01
rms(prec ) = 0.15346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7058
2.2251 0.9941 0.9941 0.6817 0.5655 0.5655 0.4289 0.1206 0.2677 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.66797891
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403378.34154656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.67435584
PAW double counting = 62286.20809226 -60668.71736598
entropy T*S EENTRO = -0.00769810
eigenvalues EBANDS = -2483.91496453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.76707641 eV
energy without entropy = -382.75937831 energy(sigma->0) = -382.76451037
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) :-0.4215547E+01 (-0.1352711E+00)
number of electron 674.0000009 magnetization 47.8717641
augmentation part 200.7878043 magnetization 32.7111415
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.482628 electrons x Angstroem
Tr[quadrupol] -14405.129581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006814 eV
added-field ion interaction 12.732174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14623E+01
rms(prec ) = 0.18256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
2.2049 0.9731 0.9731 0.8597 0.6371 0.6371 0.4805 0.1206 0.3620 0.2796
0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.37766307
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403374.22382119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69078393
PAW double counting = 62368.38916824 -60750.11578447
entropy T*S EENTRO = -0.01154504
eigenvalues EBANDS = -2492.75315946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.98262315 eV
energy without entropy = -386.97107811 energy(sigma->0) = -386.97877481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10686
total energy-change (2. order) :-0.2710258E+01 (-0.1147981E+00)
number of electron 674.0000009 magnetization 45.7434034
augmentation part 200.5048585 magnetization 30.4794566
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.429449 electrons x Angstroem
Tr[quadrupol] -14405.902491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005395 eV
added-field ion interaction 22.861092 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12531E+01 rms(broyden)= 0.12531E+01
rms(prec ) = 0.15842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.1721 1.5610 0.8939 0.7361 0.7361 0.6435 0.5138 0.5138 0.1206 0.2834
0.2352 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.50800028
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403401.67063374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.06157708
PAW double counting = 62300.16487208 -60679.89263446
entropy T*S EENTRO = -0.00624942
eigenvalues EBANDS = -2478.52188446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.69288088 eV
energy without entropy = -389.68663146 energy(sigma->0) = -389.69079774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11065
total energy-change (2. order) :-0.3042109E+01 (-0.1146200E+00)
number of electron 674.0000009 magnetization 43.1448653
augmentation part 200.3433970 magnetization 28.6945925
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.439171 electrons x Angstroem
Tr[quadrupol] -14406.167407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005642 eV
added-field ion interaction 27.309571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94939E+00 rms(broyden)= 0.94937E+00
rms(prec ) = 0.11583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
2.4163 1.7504 1.0650 0.7728 0.7728 0.6923 0.5045 0.5045 0.1206 0.3116
0.2553 0.2553 0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.95623245
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403411.29542738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.83048631
PAW double counting = 62212.19082177 -60590.57614834
entropy T*S EENTRO = -0.01048770
eigenvalues EBANDS = -2475.49453871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.73498984 eV
energy without entropy = -392.72450214 energy(sigma->0) = -392.73149394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11174
total energy-change (2. order) :-0.3254627E+01 (-0.9839378E-01)
number of electron 674.0000009 magnetization 41.4851382
augmentation part 200.3736296 magnetization 28.1614374
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.592880 electrons x Angstroem
Tr[quadrupol] -14405.436725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010283 eV
added-field ion interaction 38.636844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78997E+00 rms(broyden)= 0.78995E+00
rms(prec ) = 0.91938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.4068 1.9821 0.8241 0.8241 0.9706 0.7575 0.5178 0.5178 0.1206 0.3326
0.3326 0.2796 0.2252 0.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.27886381
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403386.97554511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.21790049
PAW double counting = 62191.65172377 -60570.32113798
entropy T*S EENTRO = -0.01120213
eigenvalues EBANDS = -2511.49429111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.98961649 eV
energy without entropy = -395.97841436 energy(sigma->0) = -395.98588245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10557
total energy-change (2. order) :-0.2556365E+01 (-0.3658484E-01)
number of electron 674.0000009 magnetization 40.2396485
augmentation part 200.4714682 magnetization 27.6342098
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.666765 electrons x Angstroem
Tr[quadrupol] -14404.599820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013006 eV
added-field ion interaction 43.451742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75088E+00 rms(broyden)= 0.75087E+00
rms(prec ) = 0.86555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
2.4293 2.0528 0.8767 0.8767 0.8410 0.8410 0.5280 0.5280 0.4219 0.4219
0.1206 0.2937 0.2462 0.2462 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.09103965
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403361.65653456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.09621873
PAW double counting = 62135.66465879 -60514.23474800
entropy T*S EENTRO = -0.01337090
eigenvalues EBANDS = -2542.15731708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.54598162 eV
energy without entropy = -398.53261072 energy(sigma->0) = -398.54152465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.1303321E+01 (-0.1917796E-01)
number of electron 674.0000009 magnetization 35.6253340
augmentation part 200.5048076 magnetization 23.5483325
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.698803 electrons x Angstroem
Tr[quadrupol] -14404.149401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014286 eV
added-field ion interaction 43.454619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74908E+00 rms(broyden)= 0.74907E+00
rms(prec ) = 0.86329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
2.9283 2.1153 1.1398 1.1398 0.7643 0.7643 0.6655 0.6655 0.5450 0.5450
0.1206 0.3104 0.2661 0.2459 0.1945 0.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.09263694
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403351.99218322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.11158723
PAW double counting = 62098.17541236 -60476.54274510
entropy T*S EENTRO = -0.01318346
eigenvalues EBANDS = -2552.34489937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.84930285 eV
energy without entropy = -399.83611939 energy(sigma->0) = -399.84490837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13006
total energy-change (2. order) :-0.3413461E+01 (-0.1575184E+00)
number of electron 674.0000009 magnetization 30.0572506
augmentation part 200.4668497 magnetization 19.5018134
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.759799 electrons x Angstroem
Tr[quadrupol] -14403.672131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016889 eV
added-field ion interaction 44.980692 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70006E+00 rms(broyden)= 0.70005E+00
rms(prec ) = 0.78507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8682
4.1697 2.0558 1.3896 1.3896 0.7784 0.7784 0.7045 0.7045 0.5326 0.5326
0.3928 0.1206 0.3026 0.2705 0.2391 0.1938 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.61610678
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403339.90524452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.75519566
PAW double counting = 61975.41891349 -60352.86237801
entropy T*S EENTRO = -0.01558992
eigenvalues EBANDS = -2567.93383901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.26276378 eV
energy without entropy = -403.24717386 energy(sigma->0) = -403.25756714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13171
total energy-change (2. order) :-0.3530396E+01 (-0.1618289E+00)
number of electron 674.0000009 magnetization 26.0049276
augmentation part 200.3028891 magnetization 17.4273186
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.715655 electrons x Angstroem
Tr[quadrupol] -14403.598606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014983 eV
added-field ion interaction 29.555855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63429E+00 rms(broyden)= 0.63428E+00
rms(prec ) = 0.70043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
5.4258 2.1467 1.5391 1.5391 0.7997 0.7997 0.7595 0.7155 0.5373 0.5373
0.4623 0.1206 0.3097 0.3063 0.2644 0.2385 0.1941 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.19317491
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403350.18149629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.08177490
PAW double counting = 61867.13788017 -60243.69958318
entropy T*S EENTRO = -0.02000818
eigenvalues EBANDS = -2543.96897337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.79315929 eV
energy without entropy = -406.77315111 energy(sigma->0) = -406.78648990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12322
total energy-change (2. order) :-0.2621526E+01 (-0.8731374E-01)
number of electron 674.0000009 magnetization 23.2924159
augmentation part 200.1584800 magnetization 16.5344407
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.538542 electrons x Angstroem
Tr[quadrupol] -14405.175860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008485 eV
added-field ion interaction 23.848077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61136E+00 rms(broyden)= 0.61135E+00
rms(prec ) = 0.67065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9526
6.1638 2.2082 1.6006 1.6006 0.8115 0.8115 0.7457 0.7457 0.5396 0.5396
0.4226 0.1206 0.3235 0.3235 0.2571 0.2571 0.2341 0.1933 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.49189609
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403376.59174517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.97538786
PAW double counting = 61768.76252285 -60144.66212120
entropy T*S EENTRO = -0.02643974
eigenvalues EBANDS = -2513.02825782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.41468538 eV
energy without entropy = -409.38824564 energy(sigma->0) = -409.40587213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11476
total energy-change (2. order) :-0.1204874E+01 (-0.3140959E-01)
number of electron 674.0000009 magnetization 22.6093023
augmentation part 200.1046470 magnetization 17.1073291
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.395429 electrons x Angstroem
Tr[quadrupol] -14406.355192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004574 eV
added-field ion interaction 15.151005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58729E+00 rms(broyden)= 0.58728E+00
rms(prec ) = 0.63603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9170
6.2720 2.2200 1.6147 1.6147 0.8128 0.8128 0.7435 0.7435 0.5396 0.5396
0.4086 0.1206 0.3050 0.3050 0.2584 0.2584 0.2324 0.1923 0.2065 0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.79873368
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403397.36071450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95176520
PAW double counting = 61704.09094948 -60079.69950628
entropy T*S EENTRO = -0.02686463
eigenvalues EBANDS = -2484.03799377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61955907 eV
energy without entropy = -410.59269444 energy(sigma->0) = -410.61060419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.3703363E+00 (-0.2938013E-02)
number of electron 674.0000009 magnetization 22.3192765
augmentation part 200.0919908 magnetization 17.1613001
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.351770 electrons x Angstroem
Tr[quadrupol] -14406.750059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003620 eV
added-field ion interaction 12.428675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58697E+00 rms(broyden)= 0.58697E+00
rms(prec ) = 0.63577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
6.1955 2.2058 1.6023 1.6023 0.8134 0.8134 0.7481 0.7481 0.5399 0.5399
0.2549 0.1206 0.3860 0.3429 0.3429 0.2750 0.2750 0.2363 0.2057 0.1925
0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.07735864
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403403.56890337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60335258
PAW double counting = 61691.33220724 -60066.90523635
entropy T*S EENTRO = -0.02592440
eigenvalues EBANDS = -2475.16682145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.98989534 eV
energy without entropy = -410.96397094 energy(sigma->0) = -410.98125387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.7733935E-01 (-0.9974936E-03)
number of electron 674.0000009 magnetization 23.1387202
augmentation part 200.0871212 magnetization 18.1246608
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.336723 electrons x Angstroem
Tr[quadrupol] -14406.918371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003317 eV
added-field ion interaction 11.897028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58523E+00 rms(broyden)= 0.58523E+00
rms(prec ) = 0.63253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
6.0721 2.1995 1.5761 1.5761 1.0150 0.8193 0.8193 0.7488 0.7488 0.5424
0.5424 0.4414 0.4414 0.3721 0.1206 0.2936 0.2754 0.2427 0.2379 0.1944
0.1987 0.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.54601490
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403406.15093108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.53269242
PAW double counting = 61685.58841336 -60061.13619345
entropy T*S EENTRO = -0.02580837
eigenvalues EBANDS = -2472.08549423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06723469 eV
energy without entropy = -411.04142632 energy(sigma->0) = -411.05863190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10355
total energy-change (2. order) : 0.1501462E+00 (-0.9436200E-03)
number of electron 674.0000009 magnetization 26.9439272
augmentation part 200.0996766 magnetization 21.4832850
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.373007 electrons x Angstroem
Tr[quadrupol] -14406.489065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004070 eV
added-field ion interaction 13.179001 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57600E+00 rms(broyden)= 0.57600E+00
rms(prec ) = 0.62257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
5.8340 3.0530 2.2364 1.5494 1.5494 0.8376 0.8376 0.7371 0.7371 0.5986
0.5986 0.5405 0.5405 0.4383 0.1206 0.3346 0.3111 0.2619 0.2619 0.2371
0.1939 0.2002 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.82723434
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403400.22849230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.68732472
PAW double counting = 61693.80977857 -60069.37246540
entropy T*S EENTRO = -0.02706913
eigenvalues EBANDS = -2479.27747106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91708850 eV
energy without entropy = -410.89001936 energy(sigma->0) = -410.90806545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14851
total energy-change (2. order) : 0.5620006E+00 (-0.1534493E-01)
number of electron 674.0000009 magnetization 30.0152270
augmentation part 200.1391980 magnetization 22.3738161
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.509284 electrons x Angstroem
Tr[quadrupol] -14404.934073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007588 eV
added-field ion interaction 21.032946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50412E+00 rms(broyden)= 0.50411E+00
rms(prec ) = 0.53321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
6.1215 5.0577 2.2992 1.5492 1.5492 0.8538 0.8538 0.7311 0.7311 0.7201
0.7201 0.5392 0.5392 0.4772 0.4021 0.1206 0.3327 0.2983 0.2678 0.2541
0.2368 0.1939 0.1999 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.67766145
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403379.27837048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.38937228
PAW double counting = 61709.79343604 -60085.21694049
entropy T*S EENTRO = -0.02073075
eigenvalues EBANDS = -2508.36358773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35508792 eV
energy without entropy = -410.33435717 energy(sigma->0) = -410.34817767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14758
total energy-change (2. order) :-0.3699435E+00 (-0.9799020E-02)
number of electron 674.0000009 magnetization 32.4289033
augmentation part 200.1221187 magnetization 23.4162159
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.544715 electrons x Angstroem
Tr[quadrupol] -14404.327184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008680 eV
added-field ion interaction 20.870985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52379E+00 rms(broyden)= 0.52378E+00
rms(prec ) = 0.53815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
6.6947 6.1774 2.3408 1.5538 1.5538 0.8662 0.8662 0.8149 0.8149 0.7146
0.7146 0.5407 0.5407 0.4661 0.4661 0.1206 0.3496 0.2998 0.2630 0.2630
0.2366 0.1939 0.1994 0.2014 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.51460771
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403375.71471494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.36684973
PAW double counting = 61718.37357555 -60093.66136206
entropy T*S EENTRO = -0.01165036
eigenvalues EBANDS = -2512.25640884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72503143 eV
energy without entropy = -410.71338107 energy(sigma->0) = -410.72114798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13610
total energy-change (2. order) :-0.9978054E-01 (-0.4580931E-02)
number of electron 674.0000009 magnetization 29.5345724
augmentation part 200.1125487 magnetization 19.8255021
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.570089 electrons x Angstroem
Tr[quadrupol] -14403.730864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009508 eV
added-field ion interaction 20.142254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57008E+00 rms(broyden)= 0.57008E+00
rms(prec ) = 0.57619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0253
6.3310 5.6563 2.3279 1.5536 1.5536 0.8575 0.8575 0.7949 0.7949 0.7134
0.7134 0.5405 0.5405 0.4680 0.4680 0.1947 0.1206 0.3466 0.3008 0.2655
0.2594 0.2368 0.1939 0.1998 0.2042 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.78504920
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403369.35498841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.51331982
PAW double counting = 61734.11427579 -60109.41787314
entropy T*S EENTRO = -0.01391114
eigenvalues EBANDS = -2518.11475585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82481197 eV
energy without entropy = -410.81090083 energy(sigma->0) = -410.82017492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12112
total energy-change (2. order) :-0.4402566E+00 (-0.3435433E-02)
number of electron 674.0000009 magnetization 18.8617580
augmentation part 200.1035899 magnetization 9.9621904
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.489774 electrons x Angstroem
Tr[quadrupol] -14404.953776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007018 eV
added-field ion interaction 17.304570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49673E+00 rms(broyden)= 0.49673E+00
rms(prec ) = 0.50332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0517
8.5259 2.3849 2.3849 2.2989 1.6141 1.6141 0.8410 0.8410 0.8755 0.8755
0.5416 0.5416 0.6382 0.6382 0.5870 0.5870 0.1206 0.3716 0.3028 0.3028
0.2687 0.2518 0.2369 0.2000 0.1938 0.1938 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.94985548
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403386.69007232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.88002260
PAW double counting = 61707.63301415 -60082.84867023
entropy T*S EENTRO = -0.01112944
eigenvalues EBANDS = -2497.84216055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26506855 eV
energy without entropy = -411.25393911 energy(sigma->0) = -411.26135873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16991
total energy-change (2. order) :-0.1176891E+01 (-0.6655670E-01)
number of electron 674.0000009 magnetization 10.0559858
augmentation part 199.9709793 magnetization 6.0239562
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.124571 electrons x Angstroem
Tr[quadrupol] -14410.711269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000454 eV
added-field ion interaction 8.861381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57143E+00 rms(broyden)= 0.57140E+00
rms(prec ) = 0.59611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
10.5054 2.8480 2.8480 2.3042 1.6400 1.6400 0.9605 0.9605 0.8367 0.8367
0.5413 0.5413 0.6036 0.6036 0.6061 0.6061 0.3921 0.1206 0.3407 0.3090
0.2841 0.2675 0.2518 0.2368 0.2000 0.1939 0.1635 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.51323110
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403469.19641687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.49181527
PAW double counting = 61622.64357077 -59997.80634698
entropy T*S EENTRO = -0.02321449
eigenvalues EBANDS = -2406.72866995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44195939 eV
energy without entropy = -412.41874490 energy(sigma->0) = -412.43422122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16230
total energy-change (2. order) :-0.1104651E+01 (-0.3281523E-01)
number of electron 674.0000009 magnetization 2.7011861
augmentation part 199.9207980 magnetization 1.3506426
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.264474 electrons x Angstroem
Tr[quadrupol] -14414.577652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002046 eV
added-field ion interaction -10.133440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43230E+00 rms(broyden)= 0.43228E+00
rms(prec ) = 0.44287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
12.4448 2.9474 2.9474 2.2604 1.5974 1.5974 1.0162 1.0162 0.8349 0.8349
0.5408 0.5408 0.6407 0.6005 0.6005 0.5407 0.4574 0.1206 0.3611 0.3191
0.2869 0.2869 0.2692 0.2518 0.2371 0.2000 0.1939 0.1635 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.51681750
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403521.85394497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35166437
PAW double counting = 61549.24904832 -59924.56704517
entropy T*S EENTRO = 0.01567517
eigenvalues EBANDS = -2334.92289765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.54661067 eV
energy without entropy = -413.56228584 energy(sigma->0) = -413.55183573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15497
total energy-change (2. order) :-0.6427283E+00 (-0.1994269E-01)
number of electron 674.0000009 magnetization 2.8794705
augmentation part 199.9812004 magnetization 2.6068291
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.470169 electrons x Angstroem
Tr[quadrupol] -14417.481963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006467 eV
added-field ion interaction -13.806302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39343E+00 rms(broyden)= 0.39343E+00
rms(prec ) = 0.40995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
12.5899 2.8916 2.8916 2.1670 1.6187 1.6187 1.0723 1.0723 0.8318 0.8318
0.6928 0.6407 0.6407 0.5427 0.5427 0.4715 0.4715 0.4814 0.3906 0.1206
0.3272 0.3050 0.2709 0.2622 0.2519 0.2368 0.2000 0.1939 0.1635 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.83953400
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403549.72020940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.66433835
PAW double counting = 61510.18272335 -59885.93048489
entropy T*S EENTRO = 0.00165730
eigenvalues EBANDS = -2302.89096943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18933895 eV
energy without entropy = -414.19099626 energy(sigma->0) = -414.18989139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11738
total energy-change (2. order) :-0.4320883E-01 (-0.1910434E-02)
number of electron 674.0000009 magnetization 4.1505359
augmentation part 200.0145451 magnetization 3.9258512
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.452491 electrons x Angstroem
Tr[quadrupol] -14417.469285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005990 eV
added-field ion interaction -11.937133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34978E+00 rms(broyden)= 0.34978E+00
rms(prec ) = 0.37474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
14.6381 2.9043 2.9043 1.9450 1.9450 1.9566 1.2036 1.2036 0.8340 0.8340
0.7604 0.7604 0.7043 0.5864 0.5864 0.5422 0.5422 0.4880 0.4260 0.1206
0.3593 0.3006 0.3006 0.2672 0.2542 0.2365 0.2342 0.1635 0.2000 0.1939
0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.70918022
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403543.86706906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56407272
PAW double counting = 61552.12821119 -59928.36542492
entropy T*S EENTRO = 0.00082146
eigenvalues EBANDS = -2310.06641115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23254778 eV
energy without entropy = -414.23336925 energy(sigma->0) = -414.23282160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13687
total energy-change (2. order) :-0.8205145E+00 (-0.5172854E-02)
number of electron 674.0000009 magnetization 3.2667793
augmentation part 200.0522380 magnetization 2.7674747
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.457361 electrons x Angstroem
Tr[quadrupol] -14417.542277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006120 eV
added-field ion interaction -10.701004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35927E+00 rms(broyden)= 0.35927E+00
rms(prec ) = 0.40589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
18.0671 2.7640 2.7640 2.2756 2.2756 1.7130 1.1903 1.1903 0.8370 0.8370
0.9058 0.9058 0.6717 0.5427 0.5427 0.5437 0.5437 0.4973 0.4973 0.3727
0.1206 0.3078 0.3078 0.2647 0.2647 0.2499 0.2370 0.1635 0.1999 0.1939
0.1902 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.94517971
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403536.80112011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.69621903
PAW double counting = 61612.74315411 -59989.72850465
entropy T*S EENTRO = 0.00206316
eigenvalues EBANDS = -2317.57412528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05306228 eV
energy without entropy = -415.05512544 energy(sigma->0) = -415.05375000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13261
total energy-change (2. order) :-0.3244814E+00 (-0.4184804E-02)
number of electron 674.0000009 magnetization 1.5675949
augmentation part 200.0870546 magnetization 1.2258744
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.539450 electrons x Angstroem
Tr[quadrupol] -14417.904963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008513 eV
added-field ion interaction -28.716796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28612E+00 rms(broyden)= 0.28612E+00
rms(prec ) = 0.32869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
20.5529 2.7380 2.7380 2.2964 2.2964 1.5647 1.1969 1.1969 1.0646 1.0646
0.8374 0.8374 0.5652 0.5652 0.5373 0.5373 0.6109 0.5668 0.5668 0.1206
0.3864 0.3561 0.3013 0.3013 0.2694 0.2496 0.2368 0.2445 0.2000 0.1939
0.1901 0.1635 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.92699449
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403540.86614639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.23257357
PAW double counting = 61637.72540045 -60015.36646210
entropy T*S EENTRO = 0.00122035
eigenvalues EBANDS = -2294.69519578
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37754364 eV
energy without entropy = -415.37876400 energy(sigma->0) = -415.37795043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) :-0.1359065E+00 (-0.2376195E-02)
number of electron 674.0000009 magnetization 1.4963279
augmentation part 200.1140470 magnetization 1.4972352
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.589619 electrons x Angstroem
Tr[quadrupol] -14418.242757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010171 eV
added-field ion interaction -38.424324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24413E+00 rms(broyden)= 0.24413E+00
rms(prec ) = 0.28438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
21.2555 2.7586 2.7586 2.2998 2.2998 1.5813 1.3218 1.3218 1.0695 1.0695
0.8344 0.8344 0.5764 0.5764 0.5372 0.5372 0.6000 0.6000 0.5986 0.4102
0.4102 0.1206 0.3407 0.2969 0.2930 0.2674 0.2530 0.2373 0.2373 0.2000
0.1939 0.1902 0.1635 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.21780864
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403543.55613254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97749247
PAW double counting = 61622.88757219 -60000.77462572
entropy T*S EENTRO = 0.00040244
eigenvalues EBANDS = -2281.93003938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51345016 eV
energy without entropy = -415.51385260 energy(sigma->0) = -415.51358430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11079
total energy-change (2. order) :-0.2635299E+00 (-0.1103447E-02)
number of electron 674.0000009 magnetization 1.6517918
augmentation part 200.1153797 magnetization 1.6245681
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.575292 electrons x Angstroem
Tr[quadrupol] -14417.881381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009682 eV
added-field ion interaction -40.923522 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19576E+00 rms(broyden)= 0.19576E+00
rms(prec ) = 0.22879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
21.8063 2.7132 2.7132 2.3738 2.3738 1.6950 1.3628 1.3628 1.0941 1.0941
0.8326 0.8326 0.6911 0.6911 0.5971 0.5376 0.5376 0.5527 0.5527 0.4491
0.4491 0.1206 0.3657 0.3050 0.3050 0.2727 0.2727 0.2509 0.2370 0.2354
0.2000 0.1939 0.1902 0.1635 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.71909891
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403536.19543667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64142990
PAW double counting = 61628.92190763 -60006.91771936
entropy T*S EENTRO = 0.00040332
eigenvalues EBANDS = -2286.61073558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77698008 eV
energy without entropy = -415.77738340 energy(sigma->0) = -415.77711452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11034
total energy-change (2. order) :-0.2359383E+00 (-0.8821184E-03)
number of electron 674.0000009 magnetization 1.4560071
augmentation part 200.1097981 magnetization 1.3686432
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.556193 electrons x Angstroem
Tr[quadrupol] -14417.496980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009050 eV
added-field ion interaction -41.224410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16051E+00 rms(broyden)= 0.16051E+00
rms(prec ) = 0.18713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3800
22.2134 2.6775 2.6775 2.4334 2.4334 1.7310 1.3542 1.3542 1.1554 1.1554
0.8336 0.8336 0.7444 0.7444 0.5440 0.5440 0.5485 0.5485 0.5710 0.4982
0.4982 0.3783 0.1206 0.3359 0.3010 0.2950 0.2702 0.2502 0.2502 0.2369
0.2323 0.2000 0.1939 0.1902 0.1635 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.41884360
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403526.54387734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34718482
PAW double counting = 61641.49886224 -60019.58230475
entropy T*S EENTRO = -0.00056250
eigenvalues EBANDS = -2295.81513622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01291839 eV
energy without entropy = -416.01235589 energy(sigma->0) = -416.01273089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10665
total energy-change (2. order) :-0.1095573E+00 (-0.4669533E-03)
number of electron 674.0000009 magnetization 1.1299845
augmentation part 200.1128800 magnetization 1.0661088
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.552589 electrons x Angstroem
Tr[quadrupol] -14417.398943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008933 eV
added-field ion interaction -39.308545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13596E+00 rms(broyden)= 0.13596E+00
rms(prec ) = 0.15635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
22.5126 2.6614 2.6614 2.4898 2.4898 1.7421 1.3677 1.3677 1.2211 1.2211
0.8360 0.8360 0.8233 0.8233 0.5408 0.5408 0.5635 0.5635 0.5583 0.5583
0.5416 0.3880 0.1206 0.3554 0.3064 0.2991 0.2787 0.2662 0.2528 0.2365
0.2361 0.2000 0.1939 0.1903 0.1928 0.1635 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.33482550
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403518.48421948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18120915
PAW double counting = 61648.16104398 -60026.32561343
entropy T*S EENTRO = -0.00066407
eigenvalues EBANDS = -2305.65312912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12247572 eV
energy without entropy = -416.12181165 energy(sigma->0) = -416.12225436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11525
total energy-change (2. order) :-0.8272272E-01 (-0.7446482E-03)
number of electron 674.0000009 magnetization 1.0758638
augmentation part 200.1243498 magnetization 1.0523591
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.536763 electrons x Angstroem
Tr[quadrupol] -14417.135647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008429 eV
added-field ion interaction -36.581256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10476E+00 rms(broyden)= 0.10476E+00
rms(prec ) = 0.11877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
22.5289 2.6643 2.6643 2.7022 2.1437 2.1437 1.3775 1.3775 1.2870 1.2870
0.9767 0.9767 0.8361 0.8361 0.6127 0.6127 0.5390 0.5390 0.5636 0.5636
0.5403 0.4261 0.3872 0.1206 0.3465 0.3009 0.3009 0.2675 0.2675 0.2512
0.2370 0.2347 0.2000 0.1939 0.1902 0.1635 0.1664 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.06261897
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403504.18565763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00824597
PAW double counting = 61657.50407740 -60035.79775885
entropy T*S EENTRO = -0.00157883
eigenvalues EBANDS = -2322.45921721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20519843 eV
energy without entropy = -416.20361960 energy(sigma->0) = -416.20467215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12369
total energy-change (2. order) :-0.1194344E+00 (-0.1269903E-02)
number of electron 674.0000009 magnetization 1.6577285
augmentation part 200.1503600 magnetization 1.6032643
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.478610 electrons x Angstroem
Tr[quadrupol] -14416.385303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006701 eV
added-field ion interaction -29.762102 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79886E-01 rms(broyden)= 0.79883E-01
rms(prec ) = 0.92937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
22.2207 3.1658 2.6485 2.6485 2.5241 2.5241 1.2647 1.2647 1.2496 1.2496
1.1395 1.1395 0.8349 0.8349 0.6664 0.6664 0.5391 0.5391 0.5589 0.5589
0.5617 0.4977 0.4077 0.3661 0.1206 0.3125 0.3033 0.2966 0.2681 0.2577
0.2515 0.2370 0.2340 0.2000 0.1939 0.1902 0.1635 0.1684 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.88350012
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403475.98232707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76450391
PAW double counting = 61668.58132311 -60046.99348505
entropy T*S EENTRO = -0.00225393
eigenvalues EBANDS = -2357.23996567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32463281 eV
energy without entropy = -416.32237888 energy(sigma->0) = -416.32388150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12603
total energy-change (2. order) :-0.5709235E-01 (-0.1463277E-02)
number of electron 674.0000009 magnetization 1.7438507
augmentation part 200.1746261 magnetization 1.5290952
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.379955 electrons x Angstroem
Tr[quadrupol] -14415.301182
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004223 eV
added-field ion interaction -16.825409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72962E-01 rms(broyden)= 0.72958E-01
rms(prec ) = 0.81720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
22.3050 3.0822 2.8802 2.8802 2.6474 2.6474 1.3609 1.3609 1.1685 1.1685
1.1503 1.1503 0.8347 0.8347 0.7127 0.7127 0.5398 0.5398 0.5605 0.5605
0.5683 0.5502 0.4476 0.1206 0.3757 0.3506 0.3010 0.3010 0.2819 0.2680
0.2535 0.2502 0.2371 0.2345 0.2000 0.1939 0.1902 0.1635 0.1682 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.82267077
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403440.67327509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60441644
PAW double counting = 61685.39972409 -60063.89497497
entropy T*S EENTRO = -0.00158370
eigenvalues EBANDS = -2405.30277445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38172516 eV
energy without entropy = -416.38014146 energy(sigma->0) = -416.38119726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11582
total energy-change (2. order) :-0.6689340E-01 (-0.6514067E-03)
number of electron 674.0000009 magnetization 1.2166839
augmentation part 200.1917644 magnetization 0.9489912
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.304852 electrons x Angstroem
Tr[quadrupol] -14414.157414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002719 eV
added-field ion interaction -13.499669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68121E-01 rms(broyden)= 0.68119E-01
rms(prec ) = 0.73993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
22.6171 3.9597 3.1781 2.6614 2.6614 2.3139 1.5737 1.5737 1.2047 1.2047
1.1096 1.1096 0.8348 0.8348 0.7852 0.7852 0.5397 0.5397 0.5632 0.5632
0.6119 0.6119 0.4961 0.4167 0.3854 0.1206 0.3353 0.3013 0.3013 0.2754
0.2680 0.2525 0.2460 0.2370 0.2342 0.2000 0.1939 0.1902 0.1635 0.1681
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.14991539
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403414.62833788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47733064
PAW double counting = 61692.46952652 -60070.97730498
entropy T*S EENTRO = -0.00107971
eigenvalues EBANDS = -2434.60274030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44861856 eV
energy without entropy = -416.44753885 energy(sigma->0) = -416.44825865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.1299081E+00 (-0.5587641E-03)
number of electron 674.0000009 magnetization 0.7450074
augmentation part 200.2097793 magnetization 0.5474524
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.243730 electrons x Angstroem
Tr[quadrupol] -14413.217350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001738 eV
added-field ion interaction -7.884213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46423E-01 rms(broyden)= 0.46421E-01
rms(prec ) = 0.50139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
22.7368 5.9278 2.6668 2.6668 2.8587 2.1570 2.1570 1.5087 1.2918 1.2918
1.0878 1.0878 0.8348 0.8348 0.8376 0.8376 0.6615 0.6615 0.5396 0.5396
0.5622 0.5622 0.4865 0.4865 0.3938 0.1206 0.3611 0.3318 0.3003 0.3003
0.2695 0.2695 0.2520 0.2417 0.2372 0.2341 0.2000 0.1939 0.1902 0.1635
0.1681 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.76635242
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403389.78199756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29151790
PAW double counting = 61696.08723218 -60074.61210228
entropy T*S EENTRO = -0.00156681
eigenvalues EBANDS = -2464.99203424
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57852662 eV
energy without entropy = -416.57695982 energy(sigma->0) = -416.57800436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12131
total energy-change (2. order) :-0.9231819E-01 (-0.8177554E-03)
number of electron 674.0000009 magnetization 0.5093385
augmentation part 200.2305089 magnetization 0.3844591
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.169812 electrons x Angstroem
Tr[quadrupol] -14411.849062
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000844 eV
added-field ion interaction -4.479803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36568E-01 rms(broyden)= 0.36565E-01
rms(prec ) = 0.39732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
22.9399 6.9067 2.6724 2.6724 2.8927 2.2780 2.2780 1.3443 1.3443 1.2811
1.0788 1.0788 0.8348 0.8348 0.8432 0.8432 0.7221 0.7221 0.5397 0.5397
0.5617 0.5617 0.5218 0.5218 0.4510 0.1206 0.3879 0.3618 0.3146 0.3014
0.2998 0.2687 0.2687 0.2522 0.2427 0.2370 0.2343 0.2000 0.1939 0.1902
0.1635 0.1681 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17165658
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403358.57980643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13374579
PAW double counting = 61707.24911362 -60085.84852538
entropy T*S EENTRO = -0.00167378
eigenvalues EBANDS = -2499.45942697
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67084482 eV
energy without entropy = -416.66917104 energy(sigma->0) = -416.67028689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.4727476E-01 (-0.2797981E-03)
number of electron 674.0000009 magnetization 0.0308794
augmentation part 200.2383402 magnetization -0.0442626
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.139019 electrons x Angstroem
Tr[quadrupol] -14410.754865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000565 eV
added-field ion interaction -9.889175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34201E-01 rms(broyden)= 0.34200E-01
rms(prec ) = 0.37287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
23.4872 7.4359 2.6823 2.6823 2.9340 2.3488 2.3488 1.3769 1.3769 1.1123
1.1123 1.1824 1.1824 0.8347 0.8347 0.8374 0.8374 0.5397 0.5397 0.5621
0.5621 0.6059 0.6059 0.5608 0.4938 0.1206 0.3971 0.3758 0.3284 0.3046
0.2950 0.2950 0.2678 0.2678 0.2520 0.2417 0.2372 0.2342 0.2000 0.1939
0.1902 0.1635 0.1681 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.76256345
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403343.66954798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05597797
PAW double counting = 61715.45645377 -60094.11545039
entropy T*S EENTRO = -0.00177622
eigenvalues EBANDS = -2508.87041194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71811958 eV
energy without entropy = -416.71634336 energy(sigma->0) = -416.71752751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10913
total energy-change (2. order) :-0.5554097E-01 (-0.1944182E-03)
number of electron 674.0000009 magnetization -0.5301704
augmentation part 200.2393463 magnetization -0.4980025
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.118967 electrons x Angstroem
Tr[quadrupol] -14410.604126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -5.623123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34033E-01 rms(broyden)= 0.34032E-01
rms(prec ) = 0.40226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
23.9601 4.7655 2.4967 2.4967 2.8875 1.8731 1.8731 1.4345 1.1721 1.1721
0.9873 0.9873 0.8174 0.8174 0.7701 0.7701 0.5540 0.5540 0.5819 0.5819
0.5344 0.4154 0.1172 0.3775 0.3630 0.3215 0.2939 0.2939 0.1635 0.1661
0.1681 0.2718 0.2615 0.2513 0.2417 0.2327 0.2368 0.1903 0.1931 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.02876649
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403336.83936694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98706922
PAW double counting = 61717.93581048 -60096.61475696
entropy T*S EENTRO = -0.00164743
eigenvalues EBANDS = -2519.93360719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77366055 eV
energy without entropy = -416.77201312 energy(sigma->0) = -416.77311141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) : 0.3375447E-01 (-0.3900913E-03)
number of electron 674.0000009 magnetization -0.2609942
augmentation part 200.2219933 magnetization -0.0983661
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.175553 electrons x Angstroem
Tr[quadrupol] -14411.222569
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000902 eV
added-field ion interaction -6.726395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37851E-01 rms(broyden)= 0.37849E-01
rms(prec ) = 0.40153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
23.6599 6.0984 2.9822 2.5365 2.5365 1.9591 1.9591 1.6240 1.1833 1.1833
1.0644 1.0644 0.8645 0.8645 0.7539 0.7539 0.5583 0.5583 0.5998 0.5998
0.5326 0.4180 0.1229 0.3751 0.3751 0.3537 0.3150 0.2938 0.2938 0.1635
0.1661 0.1681 0.1903 0.1931 0.1999 0.2708 0.2512 0.2512 0.2327 0.2370
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92500685
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403352.29747895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06751860
PAW double counting = 61701.29496744 -60079.83509808
entropy T*S EENTRO = -0.00092746
eigenvalues EBANDS = -2503.55796625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73990608 eV
energy without entropy = -416.73897862 energy(sigma->0) = -416.73959693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.5827163E-01 (-0.2415682E-03)
number of electron 674.0000009 magnetization -0.2025743
augmentation part 200.2115475 magnetization -0.1009603
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.163066 electrons x Angstroem
Tr[quadrupol] -14410.699299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction -5.761418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19809E-01 rms(broyden)= 0.19808E-01
rms(prec ) = 0.20814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4512
23.7326 7.1802 3.0390 2.5420 2.5420 1.9587 1.9587 1.7833 1.2040 1.2040
1.0819 1.0819 0.8471 0.8471 0.6981 0.6981 0.5604 0.5604 0.6154 0.6154
0.5627 0.5501 0.4174 0.1229 0.3887 0.3571 0.3386 0.1634 0.1662 0.1681
0.3070 0.2944 0.2944 0.1905 0.1930 0.1999 0.2701 0.2326 0.2371 0.2422
0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.89010736
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403344.80031814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01419455
PAW double counting = 61706.92438915 -60085.44623823
entropy T*S EENTRO = -0.00138265
eigenvalues EBANDS = -2512.04300151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79817771 eV
energy without entropy = -416.79679506 energy(sigma->0) = -416.79771683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) :-0.3136556E-01 (-0.6492534E-04)
number of electron 674.0000009 magnetization -0.2521628
augmentation part 200.2090476 magnetization -0.1712928
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.161400 electrons x Angstroem
Tr[quadrupol] -14410.524721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000762 eV
added-field ion interaction -5.702547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14835E-01 rms(broyden)= 0.14834E-01
rms(prec ) = 0.16191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
23.8762 7.9205 3.0891 2.5318 2.5318 2.0289 2.0289 1.6310 1.3031 1.3031
1.0653 1.0653 0.8484 0.8484 0.6966 0.6966 0.6325 0.6325 0.5853 0.5853
0.5877 0.5877 0.5220 0.4247 0.1219 0.3847 0.3661 0.1634 0.1661 0.1681
0.3289 0.1904 0.1930 0.1998 0.3047 0.2945 0.2945 0.2712 0.2326 0.2370
0.2421 0.2503 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.94899473
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403342.39099700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98048326
PAW double counting = 61706.35353370 -60084.86432640
entropy T*S EENTRO = -0.00147865
eigenvalues EBANDS = -2514.51982467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82954327 eV
energy without entropy = -416.82806462 energy(sigma->0) = -416.82905038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10411
total energy-change (2. order) :-0.2669432E-01 (-0.2709814E-04)
number of electron 674.0000009 magnetization -0.1242701
augmentation part 200.2097850 magnetization -0.0447486
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.164798 electrons x Angstroem
Tr[quadrupol] -14410.468976
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000795 eV
added-field ion interaction -5.822592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16274E-01 rms(broyden)= 0.16273E-01
rms(prec ) = 0.17895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
23.7079 8.9630 3.0976 2.5213 2.5213 2.0346 2.0346 1.6531 1.3914 1.3914
1.0714 1.0714 0.9563 0.9563 0.7778 0.7778 0.7510 0.7510 0.5599 0.5599
0.5897 0.5897 0.5283 0.1230 0.4230 0.3849 0.3671 0.3671 0.1634 0.1661
0.1681 0.1904 0.1931 0.1999 0.3193 0.2911 0.2911 0.2956 0.2710 0.2328
0.2370 0.2419 0.2487 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82891677
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403341.62630462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95000459
PAW double counting = 61703.79640652 -60082.30118376
entropy T*S EENTRO = -0.00149238
eigenvalues EBANDS = -2515.16665646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85623759 eV
energy without entropy = -416.85474520 energy(sigma->0) = -416.85574013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.4452357E-01 (-0.5080688E-04)
number of electron 674.0000009 magnetization 0.0403551
augmentation part 200.2091745 magnetization 0.0811289
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.171575 electrons x Angstroem
Tr[quadrupol] -14410.385364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000861 eV
added-field ion interaction -6.062053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12095E-01 rms(broyden)= 0.12095E-01
rms(prec ) = 0.15304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1595
13.4902 6.1109 2.0617 2.0617 2.3816 2.1578 1.9061 1.4653 1.4653 0.8714
0.8714 0.9156 0.9156 0.6066 0.6066 0.7359 0.6751 0.6751 0.6271 0.5511
0.1301 0.4076 0.3917 0.3917 0.3591 0.1630 0.1681 0.1667 0.1904 0.1973
0.2106 0.3159 0.2996 0.2933 0.2816 0.2816 0.2342 0.2546 0.2499 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.58938918
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403341.26497666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90752352
PAW double counting = 61703.22348117 -60081.73757780
entropy T*S EENTRO = -0.00163055
eigenvalues EBANDS = -2515.28104178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90076116 eV
energy without entropy = -416.89913061 energy(sigma->0) = -416.90021764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.2057569E-01 (-0.3605779E-04)
number of electron 674.0000009 magnetization 0.0301847
augmentation part 200.2086155 magnetization 0.0300529
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.174484 electrons x Angstroem
Tr[quadrupol] -14410.326107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000891 eV
added-field ion interaction -6.164814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87991E-02 rms(broyden)= 0.87988E-02
rms(prec ) = 0.12169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
13.9794 6.2258 2.0674 2.0674 2.5557 2.4401 2.0135 1.5584 1.5584 0.8824
0.8824 0.9086 0.9086 0.6075 0.6075 0.7395 0.7395 0.6573 0.6573 0.5688
0.4128 0.4128 0.1305 0.3939 0.3761 0.1630 0.1681 0.1667 0.1905 0.1973
0.2104 0.3192 0.3192 0.3001 0.2870 0.2870 0.2770 0.2342 0.2546 0.2499
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.48659935
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403341.52089975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89471311
PAW double counting = 61703.57135226 -60082.08959401
entropy T*S EENTRO = -0.00169228
eigenvalues EBANDS = -2514.92588728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92133685 eV
energy without entropy = -416.91964457 energy(sigma->0) = -416.92077275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9940
total energy-change (2. order) :-0.1395692E-01 (-0.1398078E-04)
number of electron 674.0000009 magnetization -0.0276361
augmentation part 200.2085687 magnetization -0.0305236
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.180123 electrons x Angstroem
Tr[quadrupol] -14410.329095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000949 eV
added-field ion interaction -6.901498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51369E-02 rms(broyden)= 0.51365E-02
rms(prec ) = 0.67292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
14.4458 6.4449 3.0170 2.0420 2.0420 2.4430 1.9825 1.5862 1.5862 0.8883
0.8883 0.9249 0.9249 0.8872 0.6066 0.6066 0.7524 0.6607 0.6607 0.6241
0.5665 0.1313 0.4045 0.4045 0.3764 0.3764 0.1630 0.1681 0.1666 0.1904
0.1972 0.2100 0.3215 0.2842 0.2842 0.3033 0.2995 0.2717 0.2344 0.2554
0.2499 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.74985626
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403342.61735911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88417635
PAW double counting = 61703.00979471 -60081.53380176
entropy T*S EENTRO = -0.00167933
eigenvalues EBANDS = -2513.09035265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93529376 eV
energy without entropy = -416.93361444 energy(sigma->0) = -416.93473399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9168
total energy-change (2. order) :-0.5093491E-02 (-0.8571639E-05)
number of electron 674.0000009 magnetization -0.0430523
augmentation part 200.2082451 magnetization -0.0339307
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.185198 electrons x Angstroem
Tr[quadrupol] -14410.349424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001003 eV
added-field ion interaction -7.648510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39194E-02 rms(broyden)= 0.39191E-02
rms(prec ) = 0.44466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
14.4231 6.7898 3.1699 2.0417 2.0417 2.4514 1.9767 1.6151 1.5716 1.0674
0.9953 0.9953 0.8796 0.8796 0.6050 0.6050 0.7533 0.6673 0.6673 0.6665
0.5666 0.4136 0.4136 0.1283 0.3809 0.3809 0.3435 0.1633 0.1665 0.1678
0.1904 0.1972 0.2101 0.3153 0.3032 0.2965 0.2802 0.2802 0.2343 0.2660
0.2557 0.2499 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.00279032
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403343.77931336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88226714
PAW double counting = 61702.47472021 -60081.00008473
entropy T*S EENTRO = -0.00165345
eigenvalues EBANDS = -2511.18318514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94038725 eV
energy without entropy = -416.93873380 energy(sigma->0) = -416.93983610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8650
total energy-change (2. order) :-0.2741502E-02 (-0.6526440E-05)
number of electron 674.0000009 magnetization -0.0115989
augmentation part 200.2076535 magnetization 0.0009081
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.189735 electrons x Angstroem
Tr[quadrupol] -14410.363519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001053 eV
added-field ion interaction -8.401970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32482E-02 rms(broyden)= 0.32479E-02
rms(prec ) = 0.36401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
14.2854 7.5948 3.2782 2.0495 2.0495 2.4323 1.9868 1.9868 1.4555 1.1938
0.9406 0.9406 1.0109 1.0109 0.8359 0.6009 0.6009 0.7208 0.7208 0.5983
0.5759 0.5759 0.4075 0.4075 0.1301 0.3774 0.3774 0.1635 0.1662 0.1678
0.1905 0.1972 0.2101 0.3283 0.3147 0.2880 0.2880 0.2985 0.2751 0.2343
0.2429 0.2499 0.2577 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24928052
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403344.89866051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88331829
PAW double counting = 61701.89665638 -60080.41810334
entropy T*S EENTRO = -0.00165941
eigenvalues EBANDS = -2509.31803245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94312876 eV
energy without entropy = -416.94146935 energy(sigma->0) = -416.94257562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8291
total energy-change (2. order) :-0.2053283E-02 (-0.5291791E-05)
number of electron 674.0000009 magnetization 0.0264337
augmentation part 200.2075553 magnetization 0.0313930
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.192744 electrons x Angstroem
Tr[quadrupol] -14410.326378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001087 eV
added-field ion interaction -9.685351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23199E-02 rms(broyden)= 0.23196E-02
rms(prec ) = 0.28981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2241
12.8301 8.4319 3.2815 2.5376 1.5994 1.5994 2.0738 1.8725 1.5623 0.8875
0.8875 0.9248 0.6843 0.6843 0.7735 0.7735 0.6425 0.6425 0.5183 0.4597
0.1182 0.4120 0.4120 0.3767 0.3664 0.1636 0.1662 0.1675 0.1904 0.2031
0.3222 0.3056 0.2974 0.2908 0.2723 0.2340 0.2566 0.2506 0.2490 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.96586543
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403345.54557097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88304350
PAW double counting = 61701.48756762 -60080.00548535
entropy T*S EENTRO = -0.00166787
eigenvalues EBANDS = -2507.39300615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94518204 eV
energy without entropy = -416.94351416 energy(sigma->0) = -416.94462608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7911
total energy-change (2. order) :-0.1372377E-02 (-0.3960299E-05)
number of electron 674.0000009 magnetization 0.0235404
augmentation part 200.2078424 magnetization 0.0192155
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.194648 electrons x Angstroem
Tr[quadrupol] -14410.308638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001108 eV
added-field ion interaction -10.361820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18015E-02 rms(broyden)= 0.18011E-02
rms(prec ) = 0.19755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
12.8258 9.2070 3.3473 2.5534 2.5534 1.5211 1.5211 1.8243 1.5378 0.9884
0.9884 0.9164 0.7216 0.7216 0.7718 0.7718 0.6543 0.6543 0.5889 0.5889
0.1016 0.4584 0.3986 0.3784 0.3784 0.1636 0.1674 0.1661 0.1904 0.2029
0.3355 0.3136 0.3038 0.2969 0.2790 0.2729 0.2339 0.2540 0.2510 0.2440
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.28937484
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403345.94188533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88252394
PAW double counting = 61701.28198833 -60079.79863990
entropy T*S EENTRO = -0.00166833
eigenvalues EBANDS = -2506.32231973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94655442 eV
energy without entropy = -416.94488609 energy(sigma->0) = -416.94599831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6830
total energy-change (2. order) :-0.4958204E-03 (-0.1219967E-05)
number of electron 674.0000009 magnetization 0.0104457
augmentation part 200.2078073 magnetization 0.0062491
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.196775 electrons x Angstroem
Tr[quadrupol] -14410.307265
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001133 eV
added-field ion interaction -11.062110 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15178E-02 rms(broyden)= 0.15175E-02
rms(prec ) = 0.17671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
13.0573 8.9460 3.3950 2.5862 2.5862 1.5881 1.5881 1.8176 1.6066 1.0030
1.0030 1.0129 0.8718 0.7239 0.7239 0.7155 0.6564 0.6564 0.6180 0.6180
0.4862 0.1023 0.4009 0.3910 0.3726 0.3559 0.1636 0.1675 0.1661 0.1904
0.2029 0.3158 0.3084 0.2999 0.2910 0.2698 0.2698 0.2343 0.2343 0.2552
0.2511 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.58906094
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403346.56867962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88315304
PAW double counting = 61701.00284844 -60079.51758768
entropy T*S EENTRO = -0.00167646
eigenvalues EBANDS = -2504.99824066
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94705024 eV
energy without entropy = -416.94537378 energy(sigma->0) = -416.94649142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6691
total energy-change (2. order) :-0.6007163E-03 (-0.8845386E-06)
number of electron 674.0000009 magnetization -0.0014554
augmentation part 200.2081617 magnetization -0.0035725
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.198448 electrons x Angstroem
Tr[quadrupol] -14410.330705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001152 eV
added-field ion interaction -11.156193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62899E-03 rms(broyden)= 0.62813E-03
rms(prec ) = 0.73671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
13.0639 9.0737 3.3953 2.6619 2.6041 1.6560 1.6560 1.8984 1.5978 1.0097
1.0097 1.0418 0.9011 0.8104 0.8104 0.7182 0.7182 0.7124 0.6373 0.6055
0.5831 0.4737 0.1041 0.3970 0.3970 0.3770 0.3446 0.1635 0.1675 0.1662
0.1903 0.2016 0.3177 0.3036 0.2969 0.2193 0.2843 0.2721 0.2571 0.2544
0.2490 0.2432 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.49495815
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403347.02382748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88274512
PAW double counting = 61700.82366703 -60079.33876300
entropy T*S EENTRO = -0.00167107
eigenvalues EBANDS = -2504.44883147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94765095 eV
energy without entropy = -416.94597988 energy(sigma->0) = -416.94709393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6389
total energy-change (2. order) :-0.4817552E-03 (-0.5335616E-06)
number of electron 674.0000009 magnetization -0.0036991
augmentation part 200.2080925 magnetization -0.0032318
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.199860 electrons x Angstroem
Tr[quadrupol] -14410.318068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001169 eV
added-field ion interaction -11.831866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64818E-03 rms(broyden)= 0.64737E-03
rms(prec ) = 0.73875E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
13.1448 8.9961 3.5896 2.9699 2.5877 1.6711 1.6711 1.9258 1.6851 1.4598
1.0011 1.0011 0.7129 0.7129 0.8995 0.8995 0.7341 0.7171 0.7171 0.5923
0.5923 0.4752 0.1057 0.4331 0.4018 0.3772 0.3709 0.1633 0.1674 0.1663
0.1899 0.1941 0.3309 0.2144 0.3134 0.3027 0.2972 0.2817 0.2726 0.2339
0.2569 0.2432 0.2540 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.81926935
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403347.41495089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88283085
PAW double counting = 61700.97917495 -60079.49550975
entropy T*S EENTRO = -0.00166494
eigenvalues EBANDS = -2503.38135404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94813271 eV
energy without entropy = -416.94646777 energy(sigma->0) = -416.94757773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4910
total energy-change (2. order) :-0.3288845E-03 (-0.4537865E-06)
number of electron 674.0000009 magnetization 0.0015384
augmentation part 200.2081207 magnetization 0.0022622
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.201351 electrons x Angstroem
Tr[quadrupol] -14410.307642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001186 eV
added-field ion interaction -12.520908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53494E-03 rms(broyden)= 0.53397E-03
rms(prec ) = 0.65178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
11.2511 4.1614 2.9968 2.9968 1.8643 1.8643 1.7869 1.7791 1.7791 1.4715
1.0316 1.0316 0.6957 0.6957 0.7339 0.6590 0.6590 0.6690 0.6690 0.5304
0.4708 0.1089 0.4020 0.3762 0.1680 0.1680 0.1657 0.1908 0.2025 0.3569
0.3280 0.3305 0.2948 0.3029 0.2331 0.2431 0.2490 0.2581 0.2712 0.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.13020910
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403347.86816737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88311616
PAW double counting = 61701.04008615 -60079.55716022
entropy T*S EENTRO = -0.00166617
eigenvalues EBANDS = -2502.23895100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94846159 eV
energy without entropy = -416.94679542 energy(sigma->0) = -416.94790620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3945
total energy-change (2. order) :-0.5849991E-04 (-0.1248002E-06)
number of electron 674.0000009 magnetization -0.0038228
augmentation part 200.2079813 magnetization -0.0041642
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.201976 electrons x Angstroem
Tr[quadrupol] -14410.318069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001193 eV
added-field ion interaction -12.559750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27914E-03 rms(broyden)= 0.27731E-03
rms(prec ) = 0.36534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
11.3843 4.2158 3.0352 3.0352 1.8149 1.8149 2.2840 1.8124 1.8124 1.4346
1.0594 1.0594 0.7017 0.7017 0.7245 0.7245 0.7343 0.6722 0.6722 0.5519
0.4789 0.1040 0.4059 0.1681 0.1681 0.1655 0.3881 0.3767 0.1908 0.2025
0.3560 0.3280 0.3054 0.2986 0.2986 0.2331 0.2428 0.2491 0.2579 0.2723
0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.09135971
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403348.13262340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88371197
PAW double counting = 61701.08687799 -60079.60403084
entropy T*S EENTRO = -0.00166865
eigenvalues EBANDS = -2501.93621863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94852009 eV
energy without entropy = -416.94685144 energy(sigma->0) = -416.94796388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3860
total energy-change (2. order) :-0.1133553E-03 (-0.1235136E-06)
number of electron 674.0000009 magnetization -0.0028620
augmentation part 200.2079937 magnetization -0.0020107
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.202643 electrons x Angstroem
Tr[quadrupol] -14410.296640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001201 eV
added-field ion interaction -13.205866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32434E-03 rms(broyden)= 0.32278E-03
rms(prec ) = 0.41044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
11.4856 4.4074 3.1308 3.1308 2.3900 1.7975 1.7975 1.8266 1.8266 1.4538
1.0709 1.0709 0.9275 0.6853 0.6853 0.7961 0.7323 0.6515 0.6358 0.6358
0.5652 0.4795 0.1044 0.4035 0.1679 0.1679 0.1656 0.3752 0.3735 0.3497
0.1909 0.2021 0.3289 0.3039 0.2892 0.2892 0.2329 0.2427 0.2493 0.2571
0.2657 0.2761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.44523657
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403348.33484583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88379063
PAW double counting = 61701.04838265 -60079.56558901
entropy T*S EENTRO = -0.00167067
eigenvalues EBANDS = -2501.08800956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94863345 eV
energy without entropy = -416.94696278 energy(sigma->0) = -416.94807656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) :-0.4645353E-04 (-0.1259330E-06)
number of electron 674.0000009 magnetization -0.0021864
augmentation part 200.2080276 magnetization -0.0015839
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.201630 electrons x Angstroem
Tr[quadrupol] -14410.700111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001189 eV
added-field ion interaction -5.319191 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10975E-02 rms(broyden)= 0.10970E-02
rms(prec ) = 0.16002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1232
11.4863 4.4192 3.0864 3.0864 2.0822 2.0822 2.5448 1.7901 1.7901 1.3566
1.1188 1.1188 0.9528 0.6549 0.6549 0.7638 0.6229 0.6229 0.7066 0.6555
0.0051 0.5631 0.5101 0.5101 0.4107 0.3723 0.3723 0.1678 0.1678 0.1657
0.3454 0.1909 0.2020 0.3273 0.3029 0.2904 0.2324 0.2835 0.2694 0.2668
0.2425 0.2552 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.33192277
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403348.47092538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88392885
PAW double counting = 61701.01999998 -60079.53732187
entropy T*S EENTRO = -0.00166710
eigenvalues EBANDS = -2508.83868890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94867990 eV
energy without entropy = -416.94701280 energy(sigma->0) = -416.94812420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2757
total energy-change (2. order) :-0.2857720E-05 (-0.1881372E-07)
number of electron 674.0000009 magnetization -0.0021864
augmentation part 200.2080276 magnetization -0.0015839
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.201243 electrons x Angstroem
Tr[quadrupol] -14410.883649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001185 eV
added-field ion interaction -1.706372 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94474678
Ewald energy TEWEN = 353413.71343845
-Hartree energ DENC = -403348.47750774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88391480
PAW double counting = 61701.01146496 -60079.52871846
entropy T*S EENTRO = -0.00166697
eigenvalues EBANDS = -2512.44498789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94868276 eV
energy without entropy = -416.94701578 energy(sigma->0) = -416.94812710
--------------------------------------------------------------------------------------------------------
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 -73.8197 2 -73.8110 3 -73.8121 4 -73.8202 5 -73.8204
6 -73.8212 7 -73.8172 8 -73.8262 9 -73.8287 10 -73.8094
11 -73.8207 12 -73.8086 13 -73.8243 14 -73.8172 15 -73.8236
16 -73.8142 17 -74.3325 18 -74.3454 19 -74.3311 20 -74.3334
21 -74.3298 22 -74.3443 23 -74.3323 24 -74.3518 25 -74.3365
26 -74.3325 27 -74.3365 28 -74.3322 29 -74.3423 30 -74.3387
31 -74.3395 32 -74.3454 33 -74.3662 34 -74.3344 35 -74.3579
36 -74.3399 37 -74.3300 38 -74.3226 39 -74.3330 40 -74.3338
41 -74.3401 42 -74.3355 43 -74.3400 44 -74.3355 45 -74.3228
46 -74.3344 47 -74.3580 48 -74.3240 49 -73.8475 50 -73.7998
51 -73.8488 52 -73.8139 53 -73.8764 54 -73.7922 55 -73.8300
56 -73.8199 57 -73.8170 58 -73.8178 59 -73.8173 60 -73.8180
61 -73.8323 62 -73.8635 63 -73.8073 64 -73.8251 65 -40.3094
66 -40.2359 67 -39.6599 68 -40.0852 69 -76.9530 70 -76.3405
71 -76.3844 72 -76.4732 73 -94.9229
E-fermi : -0.1679 XC(G=0): -5.1575 alpha+bet : -5.3863
Fermi energy: -0.1678882820
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4914 1.00000
2 -21.4143 1.00000
3 -20.8700 1.00000
4 -20.7222 1.00000
5 -10.7124 1.00000
6 -10.0812 1.00000
7 -9.7652 1.00000
8 -8.6231 1.00000
9 -8.4062 1.00000
10 -7.9368 1.00000
11 -7.9335 1.00000
12 -7.9316 1.00000
13 -7.9289 1.00000
14 -7.9254 1.00000
15 -7.9212 1.00000
16 -7.3017 1.00000
17 -7.2464 1.00000
18 -7.0081 1.00000
19 -7.0014 1.00000
20 -6.9977 1.00000
21 -6.9263 1.00000
22 -6.8613 1.00000
23 -6.8572 1.00000
24 -6.8562 1.00000
25 -6.8544 1.00000
26 -6.8466 1.00000
27 -6.8375 1.00000
28 -6.8344 1.00000
29 -6.8323 1.00000
30 -6.8110 1.00000
31 -6.6657 1.00000
32 -6.5943 1.00000
33 -6.3996 1.00000
34 -6.3958 1.00000
35 -6.3944 1.00000
36 -6.1180 1.00000
37 -6.1111 1.00000
38 -6.0988 1.00000
39 -6.0963 1.00000
40 -6.0917 1.00000
41 -6.0886 1.00000
42 -6.0869 1.00000
43 -6.0859 1.00000
44 -6.0850 1.00000
45 -6.0833 1.00000
46 -6.0794 1.00000
47 -6.0788 1.00000
48 -6.0758 1.00000
49 -6.0726 1.00000
50 -6.0717 1.00000
51 -5.9997 1.00000
52 -5.9913 1.00000
53 -5.9852 1.00000
54 -5.9389 1.00000
55 -5.9288 1.00000
56 -5.9271 1.00000
57 -5.9250 1.00000
58 -5.9231 1.00000
59 -5.9195 1.00000
60 -5.7851 1.00000
61 -5.7682 1.00000
62 -5.7327 1.00000
63 -5.7298 1.00000
64 -5.7274 1.00000
65 -5.7209 1.00000
66 -5.6733 1.00000
67 -5.6131 1.00000
68 -5.6052 1.00000
69 -5.6026 1.00000
70 -5.6015 1.00000
71 -5.5981 1.00000
72 -5.5922 1.00000
73 -5.3076 1.00000
74 -5.2596 1.00000
75 -5.2575 1.00000
76 -5.2551 1.00000
77 -5.2530 1.00000
78 -5.2487 1.00000
79 -5.2138 1.00000
80 -5.1640 1.00000
81 -5.1574 1.00000
82 -5.1236 1.00000
83 -5.1079 1.00000
84 -5.1018 1.00000
85 -5.0923 1.00000
86 -5.0895 1.00000
87 -5.0876 1.00000
88 -5.0715 1.00000
89 -5.0572 1.00000
90 -5.0528 1.00000
91 -5.0499 1.00000
92 -5.0490 1.00000
93 -5.0470 1.00000
94 -5.0220 1.00000
95 -4.6711 1.00000
96 -4.6572 1.00000
97 -4.6452 1.00000
98 -4.6413 1.00000
99 -4.6373 1.00000
100 -4.6320 1.00000
101 -4.6017 1.00000
102 -4.5923 1.00000
103 -4.5886 1.00000
104 -4.5855 1.00000
105 -4.5828 1.00000
106 -4.5810 1.00000
107 -4.5804 1.00000
108 -4.5781 1.00000
109 -4.5760 1.00000
110 -4.5754 1.00000
111 -4.5683 1.00000
112 -4.5502 1.00000
113 -4.4630 1.00000
114 -4.4522 1.00000
115 -4.4484 1.00000
116 -4.4478 1.00000
117 -4.4450 1.00000
118 -4.4426 1.00000
119 -4.2690 1.00000
120 -4.1860 1.00000
121 -4.1649 1.00000
122 -4.1616 1.00000
123 -4.1566 1.00000
124 -4.1475 1.00000
125 -4.1439 1.00000
126 -4.1418 1.00000
127 -4.1379 1.00000
128 -4.0752 1.00000
129 -4.0707 1.00000
130 -4.0662 1.00000
131 -4.0439 1.00000
132 -4.0239 1.00000
133 -4.0111 1.00000
134 -4.0066 1.00000
135 -4.0002 1.00000
136 -3.9898 1.00000
137 -3.9882 1.00000
138 -3.9774 1.00000
139 -3.8609 1.00000
140 -3.8537 1.00000
141 -3.8527 1.00000
142 -3.8491 1.00000
143 -3.8443 1.00000
144 -3.8385 1.00000
145 -3.8348 1.00000
146 -3.8343 1.00000
147 -3.8140 1.00000
148 -3.7242 1.00000
149 -3.7222 1.00000
150 -3.7028 1.00000
151 -3.6256 1.00000
152 -3.6221 1.00000
153 -3.6179 1.00000
154 -3.6141 1.00000
155 -3.6116 1.00000
156 -3.6027 1.00000
157 -3.5329 1.00000
158 -3.5315 1.00000
159 -3.5223 1.00000
160 -3.4370 1.00000
161 -3.3688 1.00000
162 -3.3660 1.00000
163 -3.3642 1.00000
164 -3.3596 1.00000
165 -3.3577 1.00000
166 -3.3544 1.00000
167 -3.2671 1.00000
168 -3.2630 1.00000
169 -3.2603 1.00000
170 -3.2573 1.00000
171 -3.2507 1.00000
172 -3.2443 1.00000
173 -3.2365 1.00000
174 -3.2096 1.00000
175 -3.2017 1.00000
176 -3.1917 1.00000
177 -3.1820 1.00000
178 -3.1754 1.00000
179 -3.1722 1.00000
180 -3.1694 1.00000
181 -3.1672 1.00000
182 -3.1657 1.00000
183 -3.1628 1.00000
184 -3.1594 1.00000
185 -3.1580 1.00000
186 -3.1558 1.00000
187 -3.1526 1.00000
188 -3.1507 1.00000
189 -3.1482 1.00000
190 -3.1463 1.00000
191 -3.1393 1.00000
192 -3.1377 1.00000
193 -3.1325 1.00000
194 -3.1023 1.00000
195 -3.0715 1.00000
196 -3.0376 1.00000
197 -3.0269 1.00000
198 -3.0232 1.00000
199 -3.0191 1.00000
200 -3.0189 1.00000
201 -2.9946 1.00000
202 -2.9796 1.00000
203 -2.9717 1.00000
204 -2.9572 1.00000
205 -2.9539 1.00000
206 -2.9494 1.00000
207 -2.9287 1.00000
208 -2.9000 1.00000
209 -2.8796 1.00000
210 -2.8654 1.00000
211 -2.8632 1.00000
212 -2.8527 1.00000
213 -2.8441 1.00000
214 -2.8357 1.00000
215 -2.8280 1.00000
216 -2.8192 1.00000
217 -2.6519 1.00000
218 -2.5577 1.00000
219 -2.4699 1.00000
220 -2.4652 1.00000
221 -2.4584 1.00000
222 -2.4561 1.00000
223 -2.4525 1.00000
224 -2.4509 1.00000
225 -2.4009 1.00000
226 -2.3960 1.00000
227 -2.3935 1.00000
228 -2.3914 1.00000
229 -2.3890 1.00000
230 -2.3849 1.00000
231 -2.3423 1.00000
232 -2.3361 1.00000
233 -2.3299 1.00000
234 -2.2790 1.00000
235 -2.2689 1.00000
236 -2.2406 1.00000
237 -2.1954 1.00000
238 -2.1904 1.00000
239 -2.1887 1.00000
240 -2.1836 1.00000
241 -2.1817 1.00000
242 -2.1770 1.00000
243 -2.1081 1.00000
244 -2.0996 1.00000
245 -2.0959 1.00000
246 -2.0885 1.00000
247 -2.0553 1.00000
248 -1.9921 1.00000
249 -1.8225 1.00000
250 -1.8118 1.00000
251 -1.7997 1.00000
252 -1.7967 1.00000
253 -1.7966 1.00000
254 -1.7900 1.00000
255 -1.7564 1.00000
256 -1.7396 1.00000
257 -1.7239 1.00000
258 -1.7188 1.00000
259 -1.7138 1.00000
260 -1.7108 1.00000
261 -1.7096 1.00000
262 -1.7056 1.00000
263 -1.6842 1.00000
264 -1.6816 1.00000
265 -1.6792 1.00000
266 -1.6753 1.00000
267 -1.6710 1.00000
268 -1.6668 1.00000
269 -1.5165 1.00000
270 -1.5084 1.00000
271 -1.5032 1.00000
272 -1.4953 1.00000
273 -1.4944 1.00000
274 -1.4921 1.00000
275 -1.4630 1.00000
276 -1.4384 1.00000
277 -1.4353 1.00000
278 -1.4310 1.00000
279 -1.4188 1.00000
280 -1.3959 1.00000
281 -1.3904 1.00000
282 -1.3814 1.00000
283 -1.3810 1.00000
284 -1.3744 1.00000
285 -1.3599 1.00000
286 -1.3486 1.00000
287 -1.3198 1.00000
288 -1.2545 1.00000
289 -1.2341 1.00000
290 -1.2276 1.00000
291 -1.2253 1.00000
292 -1.2177 1.00000
293 -1.2122 1.00000
294 -1.2072 1.00000
295 -1.1136 1.00000
296 -1.1116 1.00000
297 -1.1078 1.00000
298 -0.9369 1.00000
299 -0.9259 1.00000
300 -0.8998 1.00000
301 -0.7095 1.00000
302 -0.7062 1.00000
303 -0.7023 1.00000
304 -0.7007 1.00000
305 -0.6974 1.00000
306 -0.6963 1.00000
307 -0.6381 1.00000
308 -0.6338 1.00000
309 -0.5603 1.00000
310 -0.5137 1.00000
311 -0.5027 1.00000
312 -0.5003 1.00000
313 -0.4965 1.00000
314 -0.4768 1.00000
315 -0.4540 1.00000
316 -0.3888 1.00000
317 -0.3693 1.00000
318 -0.3585 1.00000
319 -0.2997 1.00062
320 -0.2986 1.00068
321 -0.2968 1.00081
322 -0.1932 0.87378
323 -0.1818 0.72599
324 -0.1382 0.08276
325 -0.1366 0.06838
326 -0.1328 0.03929
327 -0.1311 0.02838
328 -0.1275 0.00800
329 -0.1236 -0.00870
330 -0.1222 -0.01362
331 -0.1201 -0.01981
332 -0.1196 -0.02122
333 -0.1113 -0.03393
334 -0.1105 -0.03446
335 -0.1038 -0.03499
336 -0.0685 -0.00833
337 -0.0679 -0.00801
338 -0.0650 -0.00658
339 0.0750 -0.00000
340 0.0930 -0.00000
341 0.0994 -0.00000
342 0.1083 -0.00000
343 0.1111 -0.00000
344 0.1129 -0.00000
345 0.1137 -0.00000
346 0.1296 -0.00000
347 0.1301 -0.00000
348 0.1346 -0.00000
349 0.1373 -0.00000
350 0.1387 -0.00000
351 0.1423 -0.00000
352 0.1524 -0.00000
353 0.2146 -0.00000
354 0.4165 -0.00000
355 0.4187 -0.00000
356 0.4200 -0.00000
357 0.4447 -0.00000
358 0.4452 -0.00000
359 0.4470 -0.00000
360 0.5103 -0.00000
361 0.7762 -0.00000
362 0.7844 -0.00000
363 0.8056 -0.00000
364 1.0140 -0.00000
365 1.8982 0.00000
366 1.8999 0.00000
367 1.9002 0.00000
368 1.9015 0.00000
369 1.9027 0.00000
370 1.9039 0.00000
371 2.1571 0.00000
372 2.1921 0.00000
373 2.2100 0.00000
374 2.2141 0.00000
375 2.2249 0.00000
376 2.2315 0.00000
377 2.2538 0.00000
378 2.2693 0.00000
379 2.3496 0.00000
380 2.4263 0.00000
381 2.4381 0.00000
382 2.4390 0.00000
383 2.4395 0.00000
384 2.4594 0.00000
385 2.4901 0.00000
386 2.5660 0.00000
387 2.5739 0.00000
388 2.5806 0.00000
389 2.9099 0.00000
390 2.9159 0.00000
391 2.9256 0.00000
392 3.5091 0.00000
393 3.5419 0.00000
394 3.5508 0.00000
395 3.5642 0.00000
396 3.5850 0.00000
397 3.6184 0.00000
398 4.4007 0.00000
399 4.4625 0.00000
400 4.5001 0.00000
401 4.5229 0.00000
402 4.5639 0.00000
403 4.6237 0.00000
404 4.7456 0.00000
405 5.2104 0.00000
406 5.2351 0.00000
407 5.2703 0.00000
408 5.3640 0.00000
409 5.3976 0.00000
410 5.4200 0.00000
411 5.4335 0.00000
412 5.4471 0.00000
413 5.4726 0.00000
414 5.5003 0.00000
415 5.7822 0.00000
416 5.8616 0.00000
417 5.8696 0.00000
418 5.9107 0.00000
419 5.9470 0.00000
420 5.9775 0.00000
421 5.9974 0.00000
422 6.1126 0.00000
423 6.2732 0.00000
424 6.3361 0.00000
425 6.3846 0.00000
426 6.4071 0.00000
427 6.4464 0.00000
428 6.4643 0.00000
429 6.5764 0.00000
430 6.5890 0.00000
431 6.6329 0.00000
432 6.7628 0.00000
433 6.7821 0.00000
434 6.8035 0.00000
435 6.8522 0.00000
436 6.9155 0.00000
437 6.9336 0.00000
438 7.0982 0.00000
439 7.1265 0.00000
440 7.2109 0.00000
441 7.2147 0.00000
442 7.2333 0.00000
443 7.2760 0.00000
444 7.3404 0.00000
445 7.3451 0.00000
446 7.4027 0.00000
447 7.4669 0.00000
448 7.4969 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4914 1.00000
2 -21.4141 1.00000
3 -20.8700 1.00000
4 -20.7221 1.00000
5 -10.7123 1.00000
6 -10.0789 1.00000
7 -9.5239 1.00000
8 -8.8464 1.00000
9 -8.6228 1.00000
10 -8.2364 1.00000
11 -8.2344 1.00000
12 -8.1665 1.00000
13 -7.5299 1.00000
14 -7.3474 1.00000
15 -7.3446 1.00000
16 -7.2173 1.00000
17 -7.0668 1.00000
18 -7.0182 1.00000
19 -7.0150 1.00000
20 -7.0101 1.00000
21 -7.0003 1.00000
22 -6.8869 1.00000
23 -6.8290 1.00000
24 -6.8254 1.00000
25 -6.7737 1.00000
26 -6.6743 1.00000
27 -6.6716 1.00000
28 -6.6655 1.00000
29 -6.6352 1.00000
30 -6.6079 1.00000
31 -6.6055 1.00000
32 -6.5947 1.00000
33 -6.5063 1.00000
34 -6.4981 1.00000
35 -6.4690 1.00000
36 -6.3910 1.00000
37 -6.3888 1.00000
38 -6.3799 1.00000
39 -6.2833 1.00000
40 -6.2749 1.00000
41 -6.2701 1.00000
42 -6.2466 1.00000
43 -6.2422 1.00000
44 -6.1399 1.00000
45 -6.1310 1.00000
46 -6.1206 1.00000
47 -6.0820 1.00000
48 -6.0335 1.00000
49 -6.0282 1.00000
50 -5.9617 1.00000
51 -5.9597 1.00000
52 -5.9425 1.00000
53 -5.9342 1.00000
54 -5.9193 1.00000
55 -5.9068 1.00000
56 -5.8955 1.00000
57 -5.8820 1.00000
58 -5.8772 1.00000
59 -5.8703 1.00000
60 -5.8659 1.00000
61 -5.8577 1.00000
62 -5.8549 1.00000
63 -5.8482 1.00000
64 -5.7946 1.00000
65 -5.7699 1.00000
66 -5.7153 1.00000
67 -5.7000 1.00000
68 -5.6804 1.00000
69 -5.6429 1.00000
70 -5.6112 1.00000
71 -5.5867 1.00000
72 -5.5267 1.00000
73 -5.5180 1.00000
74 -5.5085 1.00000
75 -5.4984 1.00000
76 -5.4425 1.00000
77 -5.4400 1.00000
78 -5.3354 1.00000
79 -5.3177 1.00000
80 -5.2504 1.00000
81 -5.2068 1.00000
82 -5.1839 1.00000
83 -5.1418 1.00000
84 -5.1400 1.00000
85 -5.0949 1.00000
86 -5.0796 1.00000
87 -5.0531 1.00000
88 -4.9898 1.00000
89 -4.9812 1.00000
90 -4.9673 1.00000
91 -4.9631 1.00000
92 -4.9266 1.00000
93 -4.9205 1.00000
94 -4.9008 1.00000
95 -4.8837 1.00000
96 -4.8517 1.00000
97 -4.7996 1.00000
98 -4.7961 1.00000
99 -4.7402 1.00000
100 -4.7351 1.00000
101 -4.6944 1.00000
102 -4.6911 1.00000
103 -4.6725 1.00000
104 -4.6624 1.00000
105 -4.6542 1.00000
106 -4.6210 1.00000
107 -4.6166 1.00000
108 -4.5441 1.00000
109 -4.5404 1.00000
110 -4.5204 1.00000
111 -4.4951 1.00000
112 -4.4728 1.00000
113 -4.4686 1.00000
114 -4.4250 1.00000
115 -4.4205 1.00000
116 -4.3896 1.00000
117 -4.3145 1.00000
118 -4.2841 1.00000
119 -4.2734 1.00000
120 -4.2428 1.00000
121 -4.2378 1.00000
122 -4.1882 1.00000
123 -4.1693 1.00000
124 -4.1416 1.00000
125 -4.0897 1.00000
126 -4.0800 1.00000
127 -4.0764 1.00000
128 -4.0611 1.00000
129 -4.0454 1.00000
130 -4.0208 1.00000
131 -3.9832 1.00000
132 -3.9723 1.00000
133 -3.9692 1.00000
134 -3.9576 1.00000
135 -3.9473 1.00000
136 -3.9216 1.00000
137 -3.9033 1.00000
138 -3.8923 1.00000
139 -3.8739 1.00000
140 -3.8641 1.00000
141 -3.8516 1.00000
142 -3.8424 1.00000
143 -3.8149 1.00000
144 -3.7894 1.00000
145 -3.7562 1.00000
146 -3.7052 1.00000
147 -3.6842 1.00000
148 -3.6771 1.00000
149 -3.6666 1.00000
150 -3.6633 1.00000
151 -3.6532 1.00000
152 -3.6478 1.00000
153 -3.6275 1.00000
154 -3.5928 1.00000
155 -3.5825 1.00000
156 -3.5674 1.00000
157 -3.5436 1.00000
158 -3.5408 1.00000
159 -3.5230 1.00000
160 -3.5121 1.00000
161 -3.4823 1.00000
162 -3.4682 1.00000
163 -3.4576 1.00000
164 -3.4557 1.00000
165 -3.4472 1.00000
166 -3.4404 1.00000
167 -3.4147 1.00000
168 -3.4001 1.00000
169 -3.3972 1.00000
170 -3.3717 1.00000
171 -3.3452 1.00000
172 -3.3333 1.00000
173 -3.3303 1.00000
174 -3.3119 1.00000
175 -3.2984 1.00000
176 -3.2928 1.00000
177 -3.2811 1.00000
178 -3.2703 1.00000
179 -3.2599 1.00000
180 -3.2510 1.00000
181 -3.2335 1.00000
182 -3.1980 1.00000
183 -3.1746 1.00000
184 -3.1673 1.00000
185 -3.1499 1.00000
186 -3.1394 1.00000
187 -3.1373 1.00000
188 -3.1257 1.00000
189 -3.1114 1.00000
190 -3.1026 1.00000
191 -3.0987 1.00000
192 -3.0937 1.00000
193 -3.0880 1.00000
194 -3.0767 1.00000
195 -3.0686 1.00000
196 -3.0612 1.00000
197 -3.0579 1.00000
198 -3.0326 1.00000
199 -2.9932 1.00000
200 -2.9708 1.00000
201 -2.9145 1.00000
202 -2.8893 1.00000
203 -2.8571 1.00000
204 -2.8120 1.00000
205 -2.8065 1.00000
206 -2.8007 1.00000
207 -2.7869 1.00000
208 -2.7746 1.00000
209 -2.7395 1.00000
210 -2.6912 1.00000
211 -2.6806 1.00000
212 -2.6779 1.00000
213 -2.6698 1.00000
214 -2.6600 1.00000
215 -2.6363 1.00000
216 -2.5204 1.00000
217 -2.5089 1.00000
218 -2.5033 1.00000
219 -2.4962 1.00000
220 -2.4736 1.00000
221 -2.4517 1.00000
222 -2.3497 1.00000
223 -2.3426 1.00000
224 -2.3401 1.00000
225 -2.3367 1.00000
226 -2.3305 1.00000
227 -2.3280 1.00000
228 -2.3235 1.00000
229 -2.3087 1.00000
230 -2.3005 1.00000
231 -2.2974 1.00000
232 -2.2869 1.00000
233 -2.2644 1.00000
234 -2.2425 1.00000
235 -2.2286 1.00000
236 -2.2214 1.00000
237 -2.2072 1.00000
238 -2.1375 1.00000
239 -2.1321 1.00000
240 -2.1188 1.00000
241 -2.1121 1.00000
242 -2.0773 1.00000
243 -2.0642 1.00000
244 -2.0369 1.00000
245 -1.9937 1.00000
246 -1.9522 1.00000
247 -1.9280 1.00000
248 -1.9038 1.00000
249 -1.8885 1.00000
250 -1.8782 1.00000
251 -1.8604 1.00000
252 -1.8497 1.00000
253 -1.7697 1.00000
254 -1.7564 1.00000
255 -1.7464 1.00000
256 -1.7152 1.00000
257 -1.6722 1.00000
258 -1.6704 1.00000
259 -1.5825 1.00000
260 -1.5646 1.00000
261 -1.5577 1.00000
262 -1.5392 1.00000
263 -1.5328 1.00000
264 -1.5211 1.00000
265 -1.5143 1.00000
266 -1.4756 1.00000
267 -1.4653 1.00000
268 -1.3956 1.00000
269 -1.3750 1.00000
270 -1.3575 1.00000
271 -1.3549 1.00000
272 -1.3466 1.00000
273 -1.3377 1.00000
274 -1.3047 1.00000
275 -1.2866 1.00000
276 -1.2781 1.00000
277 -1.2712 1.00000
278 -1.2666 1.00000
279 -1.2621 1.00000
280 -1.2502 1.00000
281 -1.2324 1.00000
282 -1.2254 1.00000
283 -1.2058 1.00000
284 -1.1820 1.00000
285 -1.1716 1.00000
286 -1.1450 1.00000
287 -1.1380 1.00000
288 -1.1135 1.00000
289 -1.0996 1.00000
290 -1.0673 1.00000
291 -1.0601 1.00000
292 -1.0163 1.00000
293 -1.0030 1.00000
294 -1.0012 1.00000
295 -0.9962 1.00000
296 -0.9891 1.00000
297 -0.9588 1.00000
298 -0.8400 1.00000
299 -0.8364 1.00000
300 -0.7947 1.00000
301 -0.7854 1.00000
302 -0.7771 1.00000
303 -0.7718 1.00000
304 -0.7441 1.00000
305 -0.7261 1.00000
306 -0.7133 1.00000
307 -0.6701 1.00000
308 -0.6597 1.00000
309 -0.6428 1.00000
310 -0.6128 1.00000
311 -0.5969 1.00000
312 -0.5923 1.00000
313 -0.5821 1.00000
314 -0.5437 1.00000
315 -0.5331 1.00000
316 -0.5285 1.00000
317 -0.4893 1.00000
318 -0.4784 1.00000
319 -0.4719 1.00000
320 -0.4591 1.00000
321 -0.4176 1.00000
322 -0.4108 1.00000
323 -0.3785 1.00000
324 -0.3755 1.00000
325 -0.3566 1.00000
326 -0.3511 1.00000
327 -0.3467 1.00000
328 -0.3350 1.00001
329 -0.3322 1.00002
330 -0.3027 1.00046
331 -0.2958 1.00089
332 -0.2864 1.00203
333 -0.2842 1.00242
334 -0.2809 1.00315
335 -0.2674 1.00826
336 -0.2589 1.01366
337 -0.1772 0.65507
338 -0.1600 0.36912
339 -0.1557 0.30069
340 -0.1511 0.23260
341 -0.1029 -0.03466
342 -0.0978 -0.03173
343 -0.0915 -0.02639
344 -0.0838 -0.01933
345 -0.0815 -0.01734
346 -0.0776 -0.01417
347 -0.0528 -0.00267
348 -0.0501 -0.00215
349 0.0697 -0.00000
350 0.1084 -0.00000
351 0.1092 -0.00000
352 0.1366 -0.00000
353 0.1390 -0.00000
354 0.1662 -0.00000
355 0.1700 -0.00000
356 0.1818 -0.00000
357 0.3811 -0.00000
358 0.4881 -0.00000
359 0.5081 -0.00000
360 0.5109 -0.00000
361 0.6096 -0.00000
362 0.6452 -0.00000
363 0.6893 -0.00000
364 0.6986 -0.00000
365 0.7446 -0.00000
366 1.0117 -0.00000
367 1.3324 0.00000
368 1.4473 0.00000
369 1.4540 0.00000
370 1.5507 0.00000
371 1.6223 0.00000
372 1.7171 0.00000
373 1.7698 0.00000
374 1.8174 0.00000
375 1.8202 0.00000
376 1.9285 0.00000
377 1.9843 0.00000
378 2.1455 0.00000
379 2.1561 0.00000
380 2.3269 0.00000
381 2.3417 0.00000
382 2.7864 0.00000
383 2.8151 0.00000
384 2.8362 0.00000
385 2.8726 0.00000
386 3.0463 0.00000
387 3.1166 0.00000
388 3.3625 0.00000
389 3.3656 0.00000
390 3.3939 0.00000
391 3.4209 0.00000
392 3.8115 0.00000
393 3.8623 0.00000
394 4.0114 0.00000
395 4.0316 0.00000
396 4.0860 0.00000
397 4.1415 0.00000
398 4.1631 0.00000
399 4.2862 0.00000
400 4.3106 0.00000
401 4.7506 0.00000
402 5.0866 0.00000
403 5.0973 0.00000
404 5.1187 0.00000
405 5.2436 0.00000
406 5.2791 0.00000
407 5.3430 0.00000
408 5.3620 0.00000
409 5.4433 0.00000
410 5.4716 0.00000
411 5.5076 0.00000
412 5.5469 0.00000
413 5.5932 0.00000
414 5.7513 0.00000
415 5.7919 0.00000
416 5.8030 0.00000
417 5.8938 0.00000
418 5.9204 0.00000
419 5.9714 0.00000
420 5.9895 0.00000
421 6.0147 0.00000
422 6.0301 0.00000
423 6.0339 0.00000
424 6.0504 0.00000
425 6.1056 0.00000
426 6.1249 0.00000
427 6.1703 0.00000
428 6.2807 0.00000
429 6.3487 0.00000
430 6.4296 0.00000
431 6.5326 0.00000
432 6.6077 0.00000
433 6.6570 0.00000
434 6.6862 0.00000
435 6.7474 0.00000
436 6.7850 0.00000
437 6.8180 0.00000
438 6.8500 0.00000
439 6.8682 0.00000
440 6.8922 0.00000
441 6.8989 0.00000
442 6.9401 0.00000
443 6.9824 0.00000
444 7.0017 0.00000
445 7.0604 0.00000
446 7.1460 0.00000
447 7.2060 0.00000
448 7.3947 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4913 1.00000
2 -21.4142 1.00000
3 -20.8700 1.00000
4 -20.7221 1.00000
5 -10.7122 1.00000
6 -10.0789 1.00000
7 -9.5239 1.00000
8 -8.8460 1.00000
9 -8.6232 1.00000
10 -8.2363 1.00000
11 -8.2340 1.00000
12 -8.1667 1.00000
13 -7.5304 1.00000
14 -7.3475 1.00000
15 -7.3451 1.00000
16 -7.2165 1.00000
17 -7.0667 1.00000
18 -7.0171 1.00000
19 -7.0114 1.00000
20 -7.0078 1.00000
21 -7.0036 1.00000
22 -6.8905 1.00000
23 -6.8289 1.00000
24 -6.8257 1.00000
25 -6.7740 1.00000
26 -6.6739 1.00000
27 -6.6719 1.00000
28 -6.6654 1.00000
29 -6.6355 1.00000
30 -6.6070 1.00000
31 -6.6053 1.00000
32 -6.5951 1.00000
33 -6.5043 1.00000
34 -6.4982 1.00000
35 -6.4689 1.00000
36 -6.3904 1.00000
37 -6.3888 1.00000
38 -6.3794 1.00000
39 -6.2861 1.00000
40 -6.2715 1.00000
41 -6.2704 1.00000
42 -6.2454 1.00000
43 -6.2425 1.00000
44 -6.1379 1.00000
45 -6.1327 1.00000
46 -6.1212 1.00000
47 -6.0854 1.00000
48 -6.0356 1.00000
49 -6.0291 1.00000
50 -5.9662 1.00000
51 -5.9609 1.00000
52 -5.9382 1.00000
53 -5.9319 1.00000
54 -5.9164 1.00000
55 -5.9098 1.00000
56 -5.9014 1.00000
57 -5.8878 1.00000
58 -5.8737 1.00000
59 -5.8695 1.00000
60 -5.8666 1.00000
61 -5.8582 1.00000
62 -5.8529 1.00000
63 -5.8480 1.00000
64 -5.7789 1.00000
65 -5.7710 1.00000
66 -5.7131 1.00000
67 -5.7003 1.00000
68 -5.6880 1.00000
69 -5.6324 1.00000
70 -5.6128 1.00000
71 -5.5937 1.00000
72 -5.5282 1.00000
73 -5.5194 1.00000
74 -5.5086 1.00000
75 -5.5051 1.00000
76 -5.4430 1.00000
77 -5.4404 1.00000
78 -5.3413 1.00000
79 -5.3189 1.00000
80 -5.2590 1.00000
81 -5.2017 1.00000
82 -5.1752 1.00000
83 -5.1425 1.00000
84 -5.1368 1.00000
85 -5.0929 1.00000
86 -5.0857 1.00000
87 -5.0494 1.00000
88 -4.9926 1.00000
89 -4.9844 1.00000
90 -4.9662 1.00000
91 -4.9584 1.00000
92 -4.9224 1.00000
93 -4.9196 1.00000
94 -4.8957 1.00000
95 -4.8878 1.00000
96 -4.8515 1.00000
97 -4.7992 1.00000
98 -4.7947 1.00000
99 -4.7411 1.00000
100 -4.7340 1.00000
101 -4.6947 1.00000
102 -4.6927 1.00000
103 -4.6710 1.00000
104 -4.6595 1.00000
105 -4.6559 1.00000
106 -4.6218 1.00000
107 -4.6173 1.00000
108 -4.5426 1.00000
109 -4.5376 1.00000
110 -4.5088 1.00000
111 -4.5026 1.00000
112 -4.4803 1.00000
113 -4.4674 1.00000
114 -4.4227 1.00000
115 -4.4200 1.00000
116 -4.3918 1.00000
117 -4.3032 1.00000
118 -4.2832 1.00000
119 -4.2790 1.00000
120 -4.2521 1.00000
121 -4.2389 1.00000
122 -4.1978 1.00000
123 -4.1691 1.00000
124 -4.1376 1.00000
125 -4.0898 1.00000
126 -4.0801 1.00000
127 -4.0779 1.00000
128 -4.0497 1.00000
129 -4.0477 1.00000
130 -4.0220 1.00000
131 -3.9850 1.00000
132 -3.9718 1.00000
133 -3.9696 1.00000
134 -3.9609 1.00000
135 -3.9540 1.00000
136 -3.9254 1.00000
137 -3.9023 1.00000
138 -3.8925 1.00000
139 -3.8751 1.00000
140 -3.8577 1.00000
141 -3.8495 1.00000
142 -3.8347 1.00000
143 -3.8049 1.00000
144 -3.7843 1.00000
145 -3.7542 1.00000
146 -3.7113 1.00000
147 -3.6835 1.00000
148 -3.6747 1.00000
149 -3.6709 1.00000
150 -3.6639 1.00000
151 -3.6565 1.00000
152 -3.6529 1.00000
153 -3.6273 1.00000
154 -3.5940 1.00000
155 -3.5827 1.00000
156 -3.5687 1.00000
157 -3.5396 1.00000
158 -3.5387 1.00000
159 -3.5173 1.00000
160 -3.5105 1.00000
161 -3.4796 1.00000
162 -3.4662 1.00000
163 -3.4569 1.00000
164 -3.4507 1.00000
165 -3.4475 1.00000
166 -3.4332 1.00000
167 -3.4111 1.00000
168 -3.4002 1.00000
169 -3.3974 1.00000
170 -3.3699 1.00000
171 -3.3402 1.00000
172 -3.3365 1.00000
173 -3.3241 1.00000
174 -3.3028 1.00000
175 -3.2958 1.00000
176 -3.2862 1.00000
177 -3.2800 1.00000
178 -3.2722 1.00000
179 -3.2573 1.00000
180 -3.2541 1.00000
181 -3.2363 1.00000
182 -3.1984 1.00000
183 -3.1773 1.00000
184 -3.1702 1.00000
185 -3.1522 1.00000
186 -3.1399 1.00000
187 -3.1374 1.00000
188 -3.1220 1.00000
189 -3.1161 1.00000
190 -3.1052 1.00000
191 -3.0990 1.00000
192 -3.0957 1.00000
193 -3.0945 1.00000
194 -3.0774 1.00000
195 -3.0735 1.00000
196 -3.0604 1.00000
197 -3.0520 1.00000
198 -3.0367 1.00000
199 -3.0070 1.00000
200 -2.9934 1.00000
201 -2.9005 1.00000
202 -2.8898 1.00000
203 -2.8761 1.00000
204 -2.8168 1.00000
205 -2.8036 1.00000
206 -2.8007 1.00000
207 -2.7846 1.00000
208 -2.7743 1.00000
209 -2.7438 1.00000
210 -2.7113 1.00000
211 -2.6810 1.00000
212 -2.6782 1.00000
213 -2.6702 1.00000
214 -2.6384 1.00000
215 -2.6208 1.00000
216 -2.5207 1.00000
217 -2.5078 1.00000
218 -2.5031 1.00000
219 -2.4979 1.00000
220 -2.4955 1.00000
221 -2.4527 1.00000
222 -2.3471 1.00000
223 -2.3421 1.00000
224 -2.3409 1.00000
225 -2.3356 1.00000
226 -2.3314 1.00000
227 -2.3298 1.00000
228 -2.3230 1.00000
229 -2.3189 1.00000
230 -2.3006 1.00000
231 -2.2946 1.00000
232 -2.2790 1.00000
233 -2.2614 1.00000
234 -2.2363 1.00000
235 -2.2333 1.00000
236 -2.2205 1.00000
237 -2.2082 1.00000
238 -2.1338 1.00000
239 -2.1279 1.00000
240 -2.1227 1.00000
241 -2.1172 1.00000
242 -2.0760 1.00000
243 -2.0615 1.00000
244 -2.0281 1.00000
245 -1.9734 1.00000
246 -1.9512 1.00000
247 -1.9253 1.00000
248 -1.9144 1.00000
249 -1.8928 1.00000
250 -1.8736 1.00000
251 -1.8593 1.00000
252 -1.8530 1.00000
253 -1.7718 1.00000
254 -1.7611 1.00000
255 -1.7426 1.00000
256 -1.7349 1.00000
257 -1.6728 1.00000
258 -1.6679 1.00000
259 -1.5833 1.00000
260 -1.5661 1.00000
261 -1.5606 1.00000
262 -1.5403 1.00000
263 -1.5281 1.00000
264 -1.5216 1.00000
265 -1.5124 1.00000
266 -1.4752 1.00000
267 -1.4608 1.00000
268 -1.3893 1.00000
269 -1.3811 1.00000
270 -1.3554 1.00000
271 -1.3514 1.00000
272 -1.3420 1.00000
273 -1.3346 1.00000
274 -1.3037 1.00000
275 -1.2985 1.00000
276 -1.2753 1.00000
277 -1.2697 1.00000
278 -1.2685 1.00000
279 -1.2613 1.00000
280 -1.2532 1.00000
281 -1.2325 1.00000
282 -1.2245 1.00000
283 -1.2020 1.00000
284 -1.1970 1.00000
285 -1.1663 1.00000
286 -1.1482 1.00000
287 -1.1385 1.00000
288 -1.1135 1.00000
289 -1.1064 1.00000
290 -1.0671 1.00000
291 -1.0600 1.00000
292 -1.0178 1.00000
293 -1.0041 1.00000
294 -1.0016 1.00000
295 -0.9916 1.00000
296 -0.9856 1.00000
297 -0.9654 1.00000
298 -0.8417 1.00000
299 -0.8342 1.00000
300 -0.7975 1.00000
301 -0.7863 1.00000
302 -0.7777 1.00000
303 -0.7658 1.00000
304 -0.7303 1.00000
305 -0.7257 1.00000
306 -0.7159 1.00000
307 -0.6706 1.00000
308 -0.6598 1.00000
309 -0.6449 1.00000
310 -0.6040 1.00000
311 -0.5991 1.00000
312 -0.5898 1.00000
313 -0.5779 1.00000
314 -0.5445 1.00000
315 -0.5322 1.00000
316 -0.5277 1.00000
317 -0.4921 1.00000
318 -0.4756 1.00000
319 -0.4730 1.00000
320 -0.4585 1.00000
321 -0.4168 1.00000
322 -0.4091 1.00000
323 -0.3828 1.00000
324 -0.3764 1.00000
325 -0.3540 1.00000
326 -0.3532 1.00000
327 -0.3448 1.00000
328 -0.3353 1.00001
329 -0.3301 1.00002
330 -0.3038 1.00041
331 -0.2936 1.00108
332 -0.2896 1.00154
333 -0.2854 1.00220
334 -0.2766 1.00438
335 -0.2692 1.00734
336 -0.2580 1.01431
337 -0.1796 0.69188
338 -0.1620 0.40030
339 -0.1559 0.30379
340 -0.1508 0.22805
341 -0.1037 -0.03497
342 -0.0989 -0.03250
343 -0.0923 -0.02716
344 -0.0870 -0.02225
345 -0.0843 -0.01980
346 -0.0755 -0.01264
347 -0.0521 -0.00253
348 -0.0501 -0.00215
349 0.0778 -0.00000
350 0.0971 -0.00000
351 0.1100 -0.00000
352 0.1401 -0.00000
353 0.1425 -0.00000
354 0.1675 -0.00000
355 0.1720 -0.00000
356 0.1823 -0.00000
357 0.3773 -0.00000
358 0.4887 -0.00000
359 0.5083 -0.00000
360 0.5116 -0.00000
361 0.6191 -0.00000
362 0.6388 -0.00000
363 0.6924 -0.00000
364 0.7010 -0.00000
365 0.7533 -0.00000
366 1.0117 -0.00000
367 1.3308 0.00000
368 1.4470 0.00000
369 1.4496 0.00000
370 1.5478 0.00000
371 1.6216 0.00000
372 1.7300 0.00000
373 1.7571 0.00000
374 1.8168 0.00000
375 1.8179 0.00000
376 1.9453 0.00000
377 1.9807 0.00000
378 2.1421 0.00000
379 2.1529 0.00000
380 2.3240 0.00000
381 2.3357 0.00000
382 2.7922 0.00000
383 2.8142 0.00000
384 2.8334 0.00000
385 2.8683 0.00000
386 3.0414 0.00000
387 3.1178 0.00000
388 3.3634 0.00000
389 3.3644 0.00000
390 3.3840 0.00000
391 3.4239 0.00000
392 3.8316 0.00000
393 3.8417 0.00000
394 4.0132 0.00000
395 4.0273 0.00000
396 4.0935 0.00000
397 4.1403 0.00000
398 4.1602 0.00000
399 4.2969 0.00000
400 4.3076 0.00000
401 4.7831 0.00000
402 5.0698 0.00000
403 5.0947 0.00000
404 5.1006 0.00000
405 5.2316 0.00000
406 5.2650 0.00000
407 5.3121 0.00000
408 5.3538 0.00000
409 5.4453 0.00000
410 5.4646 0.00000
411 5.5143 0.00000
412 5.5523 0.00000
413 5.6130 0.00000
414 5.7669 0.00000
415 5.8017 0.00000
416 5.8337 0.00000
417 5.8779 0.00000
418 5.9401 0.00000
419 5.9838 0.00000
420 6.0014 0.00000
421 6.0204 0.00000
422 6.0311 0.00000
423 6.0347 0.00000
424 6.0457 0.00000
425 6.1009 0.00000
426 6.1367 0.00000
427 6.1979 0.00000
428 6.2568 0.00000
429 6.3487 0.00000
430 6.4181 0.00000
431 6.4556 0.00000
432 6.6129 0.00000
433 6.6644 0.00000
434 6.7098 0.00000
435 6.7679 0.00000
436 6.7889 0.00000
437 6.8125 0.00000
438 6.8392 0.00000
439 6.8699 0.00000
440 6.9015 0.00000
441 6.9154 0.00000
442 6.9507 0.00000
443 6.9794 0.00000
444 7.0372 0.00000
445 7.0854 0.00000
446 7.1257 0.00000
447 7.1971 0.00000
448 7.2301 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4913 1.00000
2 -21.4142 1.00000
3 -20.8700 1.00000
4 -20.7221 1.00000
5 -10.7122 1.00000
6 -10.0791 1.00000
7 -9.5240 1.00000
8 -8.8470 1.00000
9 -8.6221 1.00000
10 -8.2360 1.00000
11 -8.2342 1.00000
12 -8.1666 1.00000
13 -7.5304 1.00000
14 -7.3456 1.00000
15 -7.3440 1.00000
16 -7.2214 1.00000
17 -7.0661 1.00000
18 -7.0185 1.00000
19 -7.0133 1.00000
20 -7.0078 1.00000
21 -7.0009 1.00000
22 -6.8907 1.00000
23 -6.8304 1.00000
24 -6.8275 1.00000
25 -6.7735 1.00000
26 -6.6756 1.00000
27 -6.6709 1.00000
28 -6.6649 1.00000
29 -6.6328 1.00000
30 -6.6057 1.00000
31 -6.6039 1.00000
32 -6.5945 1.00000
33 -6.5056 1.00000
34 -6.5016 1.00000
35 -6.4687 1.00000
36 -6.3924 1.00000
37 -6.3898 1.00000
38 -6.3803 1.00000
39 -6.2819 1.00000
40 -6.2750 1.00000
41 -6.2710 1.00000
42 -6.2464 1.00000
43 -6.2414 1.00000
44 -6.1386 1.00000
45 -6.1342 1.00000
46 -6.1161 1.00000
47 -6.0752 1.00000
48 -6.0409 1.00000
49 -6.0241 1.00000
50 -5.9605 1.00000
51 -5.9571 1.00000
52 -5.9408 1.00000
53 -5.9346 1.00000
54 -5.9233 1.00000
55 -5.9102 1.00000
56 -5.8899 1.00000
57 -5.8822 1.00000
58 -5.8734 1.00000
59 -5.8673 1.00000
60 -5.8654 1.00000
61 -5.8559 1.00000
62 -5.8541 1.00000
63 -5.8504 1.00000
64 -5.7957 1.00000
65 -5.7760 1.00000
66 -5.7108 1.00000
67 -5.7016 1.00000
68 -5.6827 1.00000
69 -5.6318 1.00000
70 -5.6143 1.00000
71 -5.6007 1.00000
72 -5.5262 1.00000
73 -5.5206 1.00000
74 -5.5096 1.00000
75 -5.4988 1.00000
76 -5.4450 1.00000
77 -5.4424 1.00000
78 -5.3412 1.00000
79 -5.3164 1.00000
80 -5.2552 1.00000
81 -5.2001 1.00000
82 -5.1795 1.00000
83 -5.1437 1.00000
84 -5.1290 1.00000
85 -5.0890 1.00000
86 -5.0851 1.00000
87 -5.0595 1.00000
88 -4.9914 1.00000
89 -4.9806 1.00000
90 -4.9714 1.00000
91 -4.9546 1.00000
92 -4.9275 1.00000
93 -4.9177 1.00000
94 -4.8938 1.00000
95 -4.8872 1.00000
96 -4.8606 1.00000
97 -4.8023 1.00000
98 -4.7931 1.00000
99 -4.7437 1.00000
100 -4.7283 1.00000
101 -4.6927 1.00000
102 -4.6888 1.00000
103 -4.6711 1.00000
104 -4.6588 1.00000
105 -4.6519 1.00000
106 -4.6224 1.00000
107 -4.6199 1.00000
108 -4.5435 1.00000
109 -4.5361 1.00000
110 -4.5115 1.00000
111 -4.5073 1.00000
112 -4.4816 1.00000
113 -4.4613 1.00000
114 -4.4257 1.00000
115 -4.4206 1.00000
116 -4.3908 1.00000
117 -4.2998 1.00000
118 -4.2865 1.00000
119 -4.2835 1.00000
120 -4.2542 1.00000
121 -4.2359 1.00000
122 -4.2098 1.00000
123 -4.1672 1.00000
124 -4.1303 1.00000
125 -4.0903 1.00000
126 -4.0780 1.00000
127 -4.0673 1.00000
128 -4.0572 1.00000
129 -4.0407 1.00000
130 -4.0111 1.00000
131 -3.9838 1.00000
132 -3.9730 1.00000
133 -3.9698 1.00000
134 -3.9565 1.00000
135 -3.9512 1.00000
136 -3.9110 1.00000
137 -3.8999 1.00000
138 -3.8948 1.00000
139 -3.8836 1.00000
140 -3.8641 1.00000
141 -3.8554 1.00000
142 -3.8446 1.00000
143 -3.8107 1.00000
144 -3.7971 1.00000
145 -3.7610 1.00000
146 -3.7017 1.00000
147 -3.6781 1.00000
148 -3.6712 1.00000
149 -3.6663 1.00000
150 -3.6639 1.00000
151 -3.6543 1.00000
152 -3.6456 1.00000
153 -3.6274 1.00000
154 -3.5872 1.00000
155 -3.5830 1.00000
156 -3.5668 1.00000
157 -3.5481 1.00000
158 -3.5458 1.00000
159 -3.5142 1.00000
160 -3.5123 1.00000
161 -3.4812 1.00000
162 -3.4755 1.00000
163 -3.4648 1.00000
164 -3.4565 1.00000
165 -3.4531 1.00000
166 -3.4437 1.00000
167 -3.4211 1.00000
168 -3.4146 1.00000
169 -3.3964 1.00000
170 -3.3617 1.00000
171 -3.3414 1.00000
172 -3.3339 1.00000
173 -3.3231 1.00000
174 -3.3139 1.00000
175 -3.3026 1.00000
176 -3.2920 1.00000
177 -3.2855 1.00000
178 -3.2693 1.00000
179 -3.2641 1.00000
180 -3.2529 1.00000
181 -3.2369 1.00000
182 -3.1924 1.00000
183 -3.1815 1.00000
184 -3.1747 1.00000
185 -3.1488 1.00000
186 -3.1402 1.00000
187 -3.1384 1.00000
188 -3.1262 1.00000
189 -3.1028 1.00000
190 -3.0994 1.00000
191 -3.0928 1.00000
192 -3.0829 1.00000
193 -3.0789 1.00000
194 -3.0734 1.00000
195 -3.0718 1.00000
196 -3.0649 1.00000
197 -3.0498 1.00000
198 -3.0329 1.00000
199 -2.9930 1.00000
200 -2.9744 1.00000
201 -2.9031 1.00000
202 -2.8937 1.00000
203 -2.8759 1.00000
204 -2.8119 1.00000
205 -2.8032 1.00000
206 -2.7997 1.00000
207 -2.7885 1.00000
208 -2.7817 1.00000
209 -2.7380 1.00000
210 -2.7082 1.00000
211 -2.6872 1.00000
212 -2.6820 1.00000
213 -2.6728 1.00000
214 -2.6414 1.00000
215 -2.6351 1.00000
216 -2.5180 1.00000
217 -2.5141 1.00000
218 -2.5042 1.00000
219 -2.4996 1.00000
220 -2.4747 1.00000
221 -2.4568 1.00000
222 -2.3475 1.00000
223 -2.3441 1.00000
224 -2.3399 1.00000
225 -2.3382 1.00000
226 -2.3310 1.00000
227 -2.3263 1.00000
228 -2.3194 1.00000
229 -2.3157 1.00000
230 -2.3079 1.00000
231 -2.2940 1.00000
232 -2.2785 1.00000
233 -2.2641 1.00000
234 -2.2327 1.00000
235 -2.2269 1.00000
236 -2.2215 1.00000
237 -2.2078 1.00000
238 -2.1398 1.00000
239 -2.1345 1.00000
240 -2.1140 1.00000
241 -2.1074 1.00000
242 -2.0751 1.00000
243 -2.0574 1.00000
244 -2.0439 1.00000
245 -1.9739 1.00000
246 -1.9540 1.00000
247 -1.9197 1.00000
248 -1.9176 1.00000
249 -1.8812 1.00000
250 -1.8723 1.00000
251 -1.8663 1.00000
252 -1.8532 1.00000
253 -1.7707 1.00000
254 -1.7613 1.00000
255 -1.7382 1.00000
256 -1.7348 1.00000
257 -1.6700 1.00000
258 -1.6672 1.00000
259 -1.5814 1.00000
260 -1.5693 1.00000
261 -1.5646 1.00000
262 -1.5370 1.00000
263 -1.5354 1.00000
264 -1.5196 1.00000
265 -1.5106 1.00000
266 -1.4761 1.00000
267 -1.4584 1.00000
268 -1.3888 1.00000
269 -1.3717 1.00000
270 -1.3613 1.00000
271 -1.3542 1.00000
272 -1.3487 1.00000
273 -1.3392 1.00000
274 -1.2986 1.00000
275 -1.2972 1.00000
276 -1.2799 1.00000
277 -1.2700 1.00000
278 -1.2661 1.00000
279 -1.2546 1.00000
280 -1.2533 1.00000
281 -1.2285 1.00000
282 -1.2261 1.00000
283 -1.2078 1.00000
284 -1.1931 1.00000
285 -1.1660 1.00000
286 -1.1532 1.00000
287 -1.1371 1.00000
288 -1.1167 1.00000
289 -1.0986 1.00000
290 -1.0641 1.00000
291 -1.0617 1.00000
292 -1.0148 1.00000
293 -1.0033 1.00000
294 -1.0004 1.00000
295 -0.9942 1.00000
296 -0.9854 1.00000
297 -0.9681 1.00000
298 -0.8372 1.00000
299 -0.8310 1.00000
300 -0.8157 1.00000
301 -0.7876 1.00000
302 -0.7794 1.00000
303 -0.7709 1.00000
304 -0.7322 1.00000
305 -0.7268 1.00000
306 -0.7127 1.00000
307 -0.6728 1.00000
308 -0.6609 1.00000
309 -0.6394 1.00000
310 -0.6088 1.00000
311 -0.5968 1.00000
312 -0.5942 1.00000
313 -0.5758 1.00000
314 -0.5449 1.00000
315 -0.5322 1.00000
316 -0.5300 1.00000
317 -0.4888 1.00000
318 -0.4774 1.00000
319 -0.4721 1.00000
320 -0.4621 1.00000
321 -0.4207 1.00000
322 -0.4092 1.00000
323 -0.3775 1.00000
324 -0.3759 1.00000
325 -0.3593 1.00000
326 -0.3526 1.00000
327 -0.3451 1.00000
328 -0.3403 1.00001
329 -0.3325 1.00002
330 -0.3008 1.00055
331 -0.2933 1.00112
332 -0.2870 1.00193
333 -0.2846 1.00234
334 -0.2740 1.00528
335 -0.2604 1.01259
336 -0.2573 1.01489
337 -0.1720 0.56891
338 -0.1564 0.31125
339 -0.1533 0.26370
340 -0.1457 0.16282
341 -0.0977 -0.03162
342 -0.0937 -0.02839
343 -0.0862 -0.02155
344 -0.0831 -0.01876
345 -0.0810 -0.01695
346 -0.0794 -0.01565
347 -0.0517 -0.00245
348 -0.0499 -0.00211
349 0.0896 -0.00000
350 0.1008 -0.00000
351 0.1100 -0.00000
352 0.1304 -0.00000
353 0.1313 -0.00000
354 0.1644 -0.00000
355 0.1664 -0.00000
356 0.1823 -0.00000
357 0.3746 -0.00000
358 0.4935 -0.00000
359 0.5091 -0.00000
360 0.5094 -0.00000
361 0.6134 -0.00000
362 0.6364 -0.00000
363 0.6933 -0.00000
364 0.6968 -0.00000
365 0.7519 -0.00000
366 1.0079 -0.00000
367 1.3271 0.00000
368 1.4479 0.00000
369 1.4561 0.00000
370 1.5392 0.00000
371 1.6217 0.00000
372 1.7291 0.00000
373 1.7545 0.00000
374 1.8164 0.00000
375 1.8179 0.00000
376 1.9424 0.00000
377 1.9993 0.00000
378 2.1413 0.00000
379 2.1462 0.00000
380 2.3251 0.00000
381 2.3324 0.00000
382 2.7975 0.00000
383 2.8206 0.00000
384 2.8403 0.00000
385 2.8554 0.00000
386 3.0320 0.00000
387 3.1142 0.00000
388 3.3635 0.00000
389 3.3674 0.00000
390 3.3909 0.00000
391 3.4200 0.00000
392 3.8251 0.00000
393 3.8500 0.00000
394 3.9961 0.00000
395 4.0482 0.00000
396 4.0803 0.00000
397 4.1377 0.00000
398 4.1499 0.00000
399 4.2945 0.00000
400 4.3123 0.00000
401 4.7653 0.00000
402 5.0829 0.00000
403 5.0988 0.00000
404 5.1342 0.00000
405 5.2128 0.00000
406 5.2869 0.00000
407 5.2966 0.00000
408 5.3544 0.00000
409 5.4525 0.00000
410 5.4717 0.00000
411 5.5056 0.00000
412 5.5427 0.00000
413 5.6197 0.00000
414 5.7780 0.00000
415 5.7983 0.00000
416 5.8559 0.00000
417 5.8853 0.00000
418 5.9315 0.00000
419 5.9772 0.00000
420 5.9934 0.00000
421 6.0178 0.00000
422 6.0314 0.00000
423 6.0361 0.00000
424 6.0456 0.00000
425 6.0903 0.00000
426 6.1214 0.00000
427 6.1680 0.00000
428 6.2389 0.00000
429 6.3288 0.00000
430 6.4226 0.00000
431 6.4818 0.00000
432 6.6149 0.00000
433 6.6675 0.00000
434 6.7014 0.00000
435 6.7497 0.00000
436 6.7934 0.00000
437 6.8152 0.00000
438 6.8324 0.00000
439 6.8508 0.00000
440 6.8753 0.00000
441 6.9294 0.00000
442 6.9754 0.00000
443 6.9924 0.00000
444 7.0608 0.00000
445 7.0956 0.00000
446 7.1898 0.00000
447 7.2249 0.00000
448 7.3608 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4914 1.00000
2 -21.4142 1.00000
3 -20.8701 1.00000
4 -20.7222 1.00000
5 -10.7123 1.00000
6 -10.0783 1.00000
7 -9.0669 1.00000
8 -9.0605 1.00000
9 -9.0549 1.00000
10 -8.6223 1.00000
11 -7.7294 1.00000
12 -7.7210 1.00000
13 -7.7145 1.00000
14 -7.3664 1.00000
15 -7.3621 1.00000
16 -7.3596 1.00000
17 -6.9342 1.00000
18 -6.8967 1.00000
19 -6.8907 1.00000
20 -6.8857 1.00000
21 -6.8839 1.00000
22 -6.8807 1.00000
23 -6.8762 1.00000
24 -6.6739 1.00000
25 -6.6267 1.00000
26 -6.6131 1.00000
27 -6.6011 1.00000
28 -6.5923 1.00000
29 -6.5862 1.00000
30 -6.5828 1.00000
31 -6.5797 1.00000
32 -6.5313 1.00000
33 -6.5287 1.00000
34 -6.5257 1.00000
35 -6.5227 1.00000
36 -6.5203 1.00000
37 -6.5177 1.00000
38 -6.3930 1.00000
39 -6.3868 1.00000
40 -6.3792 1.00000
41 -6.3778 1.00000
42 -6.3718 1.00000
43 -6.3690 1.00000
44 -6.3295 1.00000
45 -6.3241 1.00000
46 -6.3207 1.00000
47 -6.0862 1.00000
48 -6.0825 1.00000
49 -6.0804 1.00000
50 -6.0780 1.00000
51 -6.0760 1.00000
52 -6.0748 1.00000
53 -5.9626 1.00000
54 -5.9543 1.00000
55 -5.9492 1.00000
56 -5.9182 1.00000
57 -5.9020 1.00000
58 -5.8851 1.00000
59 -5.8822 1.00000
60 -5.8784 1.00000
61 -5.8737 1.00000
62 -5.7291 1.00000
63 -5.6170 1.00000
64 -5.6030 1.00000
65 -5.5976 1.00000
66 -5.5820 1.00000
67 -5.5792 1.00000
68 -5.5743 1.00000
69 -5.5738 1.00000
70 -5.5671 1.00000
71 -5.5592 1.00000
72 -5.5392 1.00000
73 -5.5373 1.00000
74 -5.5333 1.00000
75 -5.4514 1.00000
76 -5.4465 1.00000
77 -5.4355 1.00000
78 -5.4338 1.00000
79 -5.4312 1.00000
80 -5.4276 1.00000
81 -5.3361 1.00000
82 -5.3103 1.00000
83 -5.3020 1.00000
84 -5.2092 1.00000
85 -5.0991 1.00000
86 -5.0928 1.00000
87 -5.0770 1.00000
88 -4.9751 1.00000
89 -4.9659 1.00000
90 -4.9628 1.00000
91 -4.9578 1.00000
92 -4.9547 1.00000
93 -4.9466 1.00000
94 -4.9364 1.00000
95 -4.9324 1.00000
96 -4.9302 1.00000
97 -4.9216 1.00000
98 -4.8958 1.00000
99 -4.8158 1.00000
100 -4.8140 1.00000
101 -4.8106 1.00000
102 -4.7068 1.00000
103 -4.6354 1.00000
104 -4.6246 1.00000
105 -4.6124 1.00000
106 -4.6110 1.00000
107 -4.6045 1.00000
108 -4.6001 1.00000
109 -4.5899 1.00000
110 -4.4731 1.00000
111 -4.4667 1.00000
112 -4.4629 1.00000
113 -4.3834 1.00000
114 -4.3507 1.00000
115 -4.3427 1.00000
116 -4.2782 1.00000
117 -4.2498 1.00000
118 -4.2413 1.00000
119 -4.2391 1.00000
120 -4.2338 1.00000
121 -4.2290 1.00000
122 -4.2235 1.00000
123 -4.2212 1.00000
124 -4.2190 1.00000
125 -4.2144 1.00000
126 -4.2100 1.00000
127 -4.2032 1.00000
128 -4.0977 1.00000
129 -3.9539 1.00000
130 -3.9445 1.00000
131 -3.9317 1.00000
132 -3.9254 1.00000
133 -3.9102 1.00000
134 -3.9050 1.00000
135 -3.9013 1.00000
136 -3.8967 1.00000
137 -3.8527 1.00000
138 -3.8470 1.00000
139 -3.8237 1.00000
140 -3.7824 1.00000
141 -3.7727 1.00000
142 -3.7671 1.00000
143 -3.7573 1.00000
144 -3.7552 1.00000
145 -3.7435 1.00000
146 -3.7244 1.00000
147 -3.6793 1.00000
148 -3.6702 1.00000
149 -3.6584 1.00000
150 -3.6556 1.00000
151 -3.6529 1.00000
152 -3.6480 1.00000
153 -3.6388 1.00000
154 -3.6253 1.00000
155 -3.6140 1.00000
156 -3.6009 1.00000
157 -3.5913 1.00000
158 -3.5795 1.00000
159 -3.5668 1.00000
160 -3.5655 1.00000
161 -3.5423 1.00000
162 -3.5310 1.00000
163 -3.5067 1.00000
164 -3.4959 1.00000
165 -3.4563 1.00000
166 -3.4496 1.00000
167 -3.4336 1.00000
168 -3.3962 1.00000
169 -3.3795 1.00000
170 -3.3778 1.00000
171 -3.3726 1.00000
172 -3.3661 1.00000
173 -3.3615 1.00000
174 -3.3567 1.00000
175 -3.3525 1.00000
176 -3.3475 1.00000
177 -3.3279 1.00000
178 -3.3177 1.00000
179 -3.3103 1.00000
180 -3.2862 1.00000
181 -3.2794 1.00000
182 -3.2704 1.00000
183 -3.2633 1.00000
184 -3.2297 1.00000
185 -3.2227 1.00000
186 -3.2127 1.00000
187 -3.1933 1.00000
188 -3.1853 1.00000
189 -3.1592 1.00000
190 -3.1234 1.00000
191 -3.1022 1.00000
192 -3.0743 1.00000
193 -3.0507 1.00000
194 -3.0486 1.00000
195 -3.0411 1.00000
196 -3.0373 1.00000
197 -3.0137 1.00000
198 -2.9393 1.00000
199 -2.9340 1.00000
200 -2.9283 1.00000
201 -2.9178 1.00000
202 -2.9001 1.00000
203 -2.8789 1.00000
204 -2.8565 1.00000
205 -2.8484 1.00000
206 -2.7923 1.00000
207 -2.7713 1.00000
208 -2.7501 1.00000
209 -2.7445 1.00000
210 -2.6942 1.00000
211 -2.6499 1.00000
212 -2.6370 1.00000
213 -2.6244 1.00000
214 -2.3815 1.00000
215 -2.3775 1.00000
216 -2.3647 1.00000
217 -2.3024 1.00000
218 -2.2925 1.00000
219 -2.2863 1.00000
220 -2.2852 1.00000
221 -2.2830 1.00000
222 -2.2785 1.00000
223 -2.2566 1.00000
224 -2.2470 1.00000
225 -2.2427 1.00000
226 -2.2033 1.00000
227 -2.1943 1.00000
228 -2.1845 1.00000
229 -2.1781 1.00000
230 -2.1483 1.00000
231 -2.1443 1.00000
232 -2.1350 1.00000
233 -2.1290 1.00000
234 -2.1267 1.00000
235 -2.1229 1.00000
236 -2.1056 1.00000
237 -2.0963 1.00000
238 -2.0864 1.00000
239 -2.0209 1.00000
240 -2.0152 1.00000
241 -2.0077 1.00000
242 -2.0035 1.00000
243 -1.9922 1.00000
244 -1.9904 1.00000
245 -1.9784 1.00000
246 -1.9542 1.00000
247 -1.9009 1.00000
248 -1.8719 1.00000
249 -1.8665 1.00000
250 -1.8641 1.00000
251 -1.8555 1.00000
252 -1.8425 1.00000
253 -1.8358 1.00000
254 -1.8330 1.00000
255 -1.8213 1.00000
256 -1.8090 1.00000
257 -1.7966 1.00000
258 -1.7724 1.00000
259 -1.7676 1.00000
260 -1.7639 1.00000
261 -1.7352 1.00000
262 -1.5424 1.00000
263 -1.5214 1.00000
264 -1.4698 1.00000
265 -1.4273 1.00000
266 -1.4155 1.00000
267 -1.4078 1.00000
268 -1.3683 1.00000
269 -1.3645 1.00000
270 -1.3588 1.00000
271 -1.3551 1.00000
272 -1.3465 1.00000
273 -1.3359 1.00000
274 -1.2579 1.00000
275 -1.2486 1.00000
276 -1.2392 1.00000
277 -1.1609 1.00000
278 -1.1494 1.00000
279 -1.1467 1.00000
280 -1.1437 1.00000
281 -1.1409 1.00000
282 -1.1375 1.00000
283 -1.1293 1.00000
284 -1.1115 1.00000
285 -1.0883 1.00000
286 -1.0271 1.00000
287 -1.0131 1.00000
288 -0.9973 1.00000
289 -0.9919 1.00000
290 -0.9900 1.00000
291 -0.9848 1.00000
292 -0.9800 1.00000
293 -0.9737 1.00000
294 -0.9705 1.00000
295 -0.9661 1.00000
296 -0.9555 1.00000
297 -0.9491 1.00000
298 -0.9435 1.00000
299 -0.9388 1.00000
300 -0.9332 1.00000
301 -0.8823 1.00000
302 -0.8579 1.00000
303 -0.8288 1.00000
304 -0.7782 1.00000
305 -0.6973 1.00000
306 -0.6892 1.00000
307 -0.6844 1.00000
308 -0.6814 1.00000
309 -0.6725 1.00000
310 -0.6665 1.00000
311 -0.5798 1.00000
312 -0.5743 1.00000
313 -0.5693 1.00000
314 -0.5035 1.00000
315 -0.4982 1.00000
316 -0.4960 1.00000
317 -0.4946 1.00000
318 -0.4851 1.00000
319 -0.4772 1.00000
320 -0.4653 1.00000
321 -0.4606 1.00000
322 -0.4528 1.00000
323 -0.4111 1.00000
324 -0.3968 1.00000
325 -0.3948 1.00000
326 -0.3906 1.00000
327 -0.3888 1.00000
328 -0.3871 1.00000
329 -0.3544 1.00000
330 -0.3481 1.00000
331 -0.3451 1.00000
332 -0.3407 1.00001
333 -0.3361 1.00001
334 -0.3347 1.00001
335 -0.3285 1.00003
336 -0.3271 1.00003
337 -0.3206 1.00007
338 -0.3169 1.00010
339 -0.3089 1.00025
340 -0.2991 1.00065
341 -0.2936 1.00108
342 -0.2744 1.00514
343 -0.2367 1.03261
344 -0.0575 -0.00385
345 -0.0531 -0.00275
346 -0.0480 -0.00180
347 -0.0450 -0.00139
348 -0.0396 -0.00086
349 -0.0348 -0.00055
350 -0.0043 -0.00002
351 0.0014 -0.00001
352 0.0061 -0.00000
353 0.2832 -0.00000
354 0.2855 -0.00000
355 0.2930 -0.00000
356 0.2975 -0.00000
357 0.3002 -0.00000
358 0.3031 -0.00000
359 0.5133 -0.00000
360 0.5170 -0.00000
361 0.5237 -0.00000
362 0.5272 -0.00000
363 0.5294 -0.00000
364 0.5326 -0.00000
365 0.6320 -0.00000
366 0.6623 -0.00000
367 0.6765 -0.00000
368 0.9901 -0.00000
369 1.0630 -0.00000
370 1.0795 -0.00000
371 1.1618 -0.00000
372 1.5402 0.00000
373 1.5661 0.00000
374 1.5703 0.00000
375 1.5811 0.00000
376 1.6285 0.00000
377 1.6530 0.00000
378 2.6011 0.00000
379 2.6253 0.00000
380 2.6664 0.00000
381 2.7313 0.00000
382 2.7742 0.00000
383 2.8253 0.00000
384 3.1342 0.00000
385 3.1374 0.00000
386 3.1440 0.00000
387 3.6053 0.00000
388 3.6146 0.00000
389 3.6199 0.00000
390 3.7817 0.00000
391 3.8433 0.00000
392 3.8586 0.00000
393 3.8646 0.00000
394 3.8979 0.00000
395 3.9229 0.00000
396 4.0736 0.00000
397 4.0842 0.00000
398 4.1081 0.00000
399 4.4811 0.00000
400 4.4870 0.00000
401 4.5053 0.00000
402 4.7357 0.00000
403 4.7758 0.00000
404 4.7885 0.00000
405 4.8154 0.00000
406 5.0672 0.00000
407 5.1916 0.00000
408 5.3153 0.00000
409 5.3696 0.00000
410 5.4096 0.00000
411 5.5270 0.00000
412 5.5651 0.00000
413 5.7364 0.00000
414 5.7617 0.00000
415 5.7973 0.00000
416 5.8322 0.00000
417 5.8971 0.00000
418 5.9286 0.00000
419 5.9494 0.00000
420 5.9878 0.00000
421 6.0378 0.00000
422 6.0792 0.00000
423 6.1076 0.00000
424 6.1267 0.00000
425 6.2153 0.00000
426 6.3949 0.00000
427 6.4262 0.00000
428 6.4601 0.00000
429 6.4872 0.00000
430 6.5043 0.00000
431 6.5305 0.00000
432 6.5407 0.00000
433 6.5797 0.00000
434 6.6032 0.00000
435 6.6721 0.00000
436 6.6980 0.00000
437 6.7614 0.00000
438 6.8593 0.00000
439 6.9373 0.00000
440 6.9838 0.00000
441 7.0483 0.00000
442 7.0725 0.00000
443 7.2185 0.00000
444 7.2926 0.00000
445 7.3070 0.00000
446 7.3757 0.00000
447 7.4331 0.00000
448 7.5453 0.00000
Fermi energy: -0.1678882820
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4914 1.00000
2 -21.4143 1.00000
3 -20.8701 1.00000
4 -20.7222 1.00000
5 -10.7124 1.00000
6 -10.0812 1.00000
7 -9.7652 1.00000
8 -8.6232 1.00000
9 -8.4062 1.00000
10 -7.9368 1.00000
11 -7.9336 1.00000
12 -7.9316 1.00000
13 -7.9289 1.00000
14 -7.9254 1.00000
15 -7.9212 1.00000
16 -7.3017 1.00000
17 -7.2464 1.00000
18 -7.0081 1.00000
19 -7.0014 1.00000
20 -6.9977 1.00000
21 -6.9263 1.00000
22 -6.8613 1.00000
23 -6.8572 1.00000
24 -6.8562 1.00000
25 -6.8544 1.00000
26 -6.8466 1.00000
27 -6.8375 1.00000
28 -6.8344 1.00000
29 -6.8323 1.00000
30 -6.8110 1.00000
31 -6.6657 1.00000
32 -6.5943 1.00000
33 -6.3996 1.00000
34 -6.3958 1.00000
35 -6.3944 1.00000
36 -6.1180 1.00000
37 -6.1111 1.00000
38 -6.0988 1.00000
39 -6.0964 1.00000
40 -6.0917 1.00000
41 -6.0886 1.00000
42 -6.0869 1.00000
43 -6.0859 1.00000
44 -6.0850 1.00000
45 -6.0834 1.00000
46 -6.0794 1.00000
47 -6.0789 1.00000
48 -6.0758 1.00000
49 -6.0726 1.00000
50 -6.0717 1.00000
51 -5.9997 1.00000
52 -5.9913 1.00000
53 -5.9852 1.00000
54 -5.9389 1.00000
55 -5.9288 1.00000
56 -5.9271 1.00000
57 -5.9250 1.00000
58 -5.9231 1.00000
59 -5.9196 1.00000
60 -5.7851 1.00000
61 -5.7682 1.00000
62 -5.7328 1.00000
63 -5.7298 1.00000
64 -5.7275 1.00000
65 -5.7209 1.00000
66 -5.6734 1.00000
67 -5.6131 1.00000
68 -5.6052 1.00000
69 -5.6026 1.00000
70 -5.6015 1.00000
71 -5.5982 1.00000
72 -5.5922 1.00000
73 -5.3076 1.00000
74 -5.2596 1.00000
75 -5.2575 1.00000
76 -5.2551 1.00000
77 -5.2530 1.00000
78 -5.2487 1.00000
79 -5.2138 1.00000
80 -5.1640 1.00000
81 -5.1574 1.00000
82 -5.1236 1.00000
83 -5.1079 1.00000
84 -5.1018 1.00000
85 -5.0924 1.00000
86 -5.0895 1.00000
87 -5.0877 1.00000
88 -5.0715 1.00000
89 -5.0572 1.00000
90 -5.0528 1.00000
91 -5.0499 1.00000
92 -5.0490 1.00000
93 -5.0471 1.00000
94 -5.0220 1.00000
95 -4.6711 1.00000
96 -4.6572 1.00000
97 -4.6452 1.00000
98 -4.6413 1.00000
99 -4.6373 1.00000
100 -4.6320 1.00000
101 -4.6017 1.00000
102 -4.5923 1.00000
103 -4.5886 1.00000
104 -4.5855 1.00000
105 -4.5828 1.00000
106 -4.5810 1.00000
107 -4.5804 1.00000
108 -4.5781 1.00000
109 -4.5760 1.00000
110 -4.5754 1.00000
111 -4.5683 1.00000
112 -4.5502 1.00000
113 -4.4630 1.00000
114 -4.4522 1.00000
115 -4.4484 1.00000
116 -4.4478 1.00000
117 -4.4450 1.00000
118 -4.4426 1.00000
119 -4.2690 1.00000
120 -4.1860 1.00000
121 -4.1649 1.00000
122 -4.1616 1.00000
123 -4.1566 1.00000
124 -4.1475 1.00000
125 -4.1439 1.00000
126 -4.1418 1.00000
127 -4.1379 1.00000
128 -4.0752 1.00000
129 -4.0707 1.00000
130 -4.0663 1.00000
131 -4.0439 1.00000
132 -4.0240 1.00000
133 -4.0112 1.00000
134 -4.0066 1.00000
135 -4.0002 1.00000
136 -3.9898 1.00000
137 -3.9882 1.00000
138 -3.9775 1.00000
139 -3.8609 1.00000
140 -3.8537 1.00000
141 -3.8527 1.00000
142 -3.8491 1.00000
143 -3.8443 1.00000
144 -3.8385 1.00000
145 -3.8348 1.00000
146 -3.8343 1.00000
147 -3.8140 1.00000
148 -3.7242 1.00000
149 -3.7223 1.00000
150 -3.7028 1.00000
151 -3.6257 1.00000
152 -3.6222 1.00000
153 -3.6180 1.00000
154 -3.6141 1.00000
155 -3.6116 1.00000
156 -3.6028 1.00000
157 -3.5329 1.00000
158 -3.5315 1.00000
159 -3.5223 1.00000
160 -3.4370 1.00000
161 -3.3688 1.00000
162 -3.3660 1.00000
163 -3.3642 1.00000
164 -3.3596 1.00000
165 -3.3577 1.00000
166 -3.3544 1.00000
167 -3.2671 1.00000
168 -3.2630 1.00000
169 -3.2603 1.00000
170 -3.2573 1.00000
171 -3.2507 1.00000
172 -3.2443 1.00000
173 -3.2365 1.00000
174 -3.2096 1.00000
175 -3.2017 1.00000
176 -3.1917 1.00000
177 -3.1820 1.00000
178 -3.1755 1.00000
179 -3.1723 1.00000
180 -3.1694 1.00000
181 -3.1672 1.00000
182 -3.1657 1.00000
183 -3.1628 1.00000
184 -3.1595 1.00000
185 -3.1580 1.00000
186 -3.1558 1.00000
187 -3.1526 1.00000
188 -3.1507 1.00000
189 -3.1482 1.00000
190 -3.1463 1.00000
191 -3.1393 1.00000
192 -3.1378 1.00000
193 -3.1325 1.00000
194 -3.1023 1.00000
195 -3.0715 1.00000
196 -3.0376 1.00000
197 -3.0270 1.00000
198 -3.0233 1.00000
199 -3.0191 1.00000
200 -3.0189 1.00000
201 -2.9946 1.00000
202 -2.9796 1.00000
203 -2.9718 1.00000
204 -2.9572 1.00000
205 -2.9540 1.00000
206 -2.9494 1.00000
207 -2.9287 1.00000
208 -2.9001 1.00000
209 -2.8796 1.00000
210 -2.8654 1.00000
211 -2.8633 1.00000
212 -2.8527 1.00000
213 -2.8441 1.00000
214 -2.8357 1.00000
215 -2.8280 1.00000
216 -2.8192 1.00000
217 -2.6519 1.00000
218 -2.5577 1.00000
219 -2.4699 1.00000
220 -2.4653 1.00000
221 -2.4584 1.00000
222 -2.4561 1.00000
223 -2.4525 1.00000
224 -2.4509 1.00000
225 -2.4010 1.00000
226 -2.3960 1.00000
227 -2.3935 1.00000
228 -2.3915 1.00000
229 -2.3891 1.00000
230 -2.3849 1.00000
231 -2.3423 1.00000
232 -2.3361 1.00000
233 -2.3299 1.00000
234 -2.2790 1.00000
235 -2.2689 1.00000
236 -2.2406 1.00000
237 -2.1954 1.00000
238 -2.1904 1.00000
239 -2.1887 1.00000
240 -2.1836 1.00000
241 -2.1817 1.00000
242 -2.1770 1.00000
243 -2.1081 1.00000
244 -2.0996 1.00000
245 -2.0959 1.00000
246 -2.0885 1.00000
247 -2.0553 1.00000
248 -1.9921 1.00000
249 -1.8225 1.00000
250 -1.8118 1.00000
251 -1.7997 1.00000
252 -1.7967 1.00000
253 -1.7967 1.00000
254 -1.7901 1.00000
255 -1.7565 1.00000
256 -1.7396 1.00000
257 -1.7239 1.00000
258 -1.7189 1.00000
259 -1.7139 1.00000
260 -1.7109 1.00000
261 -1.7096 1.00000
262 -1.7056 1.00000
263 -1.6842 1.00000
264 -1.6816 1.00000
265 -1.6792 1.00000
266 -1.6753 1.00000
267 -1.6710 1.00000
268 -1.6668 1.00000
269 -1.5165 1.00000
270 -1.5084 1.00000
271 -1.5032 1.00000
272 -1.4953 1.00000
273 -1.4945 1.00000
274 -1.4921 1.00000
275 -1.4630 1.00000
276 -1.4384 1.00000
277 -1.4354 1.00000
278 -1.4310 1.00000
279 -1.4188 1.00000
280 -1.3960 1.00000
281 -1.3905 1.00000
282 -1.3815 1.00000
283 -1.3810 1.00000
284 -1.3744 1.00000
285 -1.3600 1.00000
286 -1.3486 1.00000
287 -1.3199 1.00000
288 -1.2545 1.00000
289 -1.2341 1.00000
290 -1.2276 1.00000
291 -1.2253 1.00000
292 -1.2177 1.00000
293 -1.2122 1.00000
294 -1.2072 1.00000
295 -1.1137 1.00000
296 -1.1116 1.00000
297 -1.1078 1.00000
298 -0.9369 1.00000
299 -0.9260 1.00000
300 -0.8999 1.00000
301 -0.7095 1.00000
302 -0.7062 1.00000
303 -0.7023 1.00000
304 -0.7007 1.00000
305 -0.6974 1.00000
306 -0.6963 1.00000
307 -0.6382 1.00000
308 -0.6338 1.00000
309 -0.5603 1.00000
310 -0.5138 1.00000
311 -0.5028 1.00000
312 -0.5004 1.00000
313 -0.4966 1.00000
314 -0.4768 1.00000
315 -0.4540 1.00000
316 -0.3889 1.00000
317 -0.3693 1.00000
318 -0.3585 1.00000
319 -0.2997 1.00061
320 -0.2986 1.00068
321 -0.2968 1.00081
322 -0.1933 0.87406
323 -0.1818 0.72637
324 -0.1382 0.08299
325 -0.1366 0.06861
326 -0.1328 0.03948
327 -0.1311 0.02855
328 -0.1275 0.00813
329 -0.1237 -0.00860
330 -0.1223 -0.01353
331 -0.1202 -0.01974
332 -0.1196 -0.02116
333 -0.1114 -0.03391
334 -0.1105 -0.03445
335 -0.1038 -0.03500
336 -0.0686 -0.00835
337 -0.0679 -0.00803
338 -0.0650 -0.00660
339 0.0750 -0.00000
340 0.0930 -0.00000
341 0.0993 -0.00000
342 0.1083 -0.00000
343 0.1111 -0.00000
344 0.1129 -0.00000
345 0.1137 -0.00000
346 0.1296 -0.00000
347 0.1301 -0.00000
348 0.1346 -0.00000
349 0.1373 -0.00000
350 0.1387 -0.00000
351 0.1423 -0.00000
352 0.1523 -0.00000
353 0.2146 -0.00000
354 0.4164 -0.00000
355 0.4187 -0.00000
356 0.4200 -0.00000
357 0.4447 -0.00000
358 0.4451 -0.00000
359 0.4469 -0.00000
360 0.5103 -0.00000
361 0.7762 -0.00000
362 0.7844 -0.00000
363 0.8056 -0.00000
364 1.0140 -0.00000
365 1.8982 0.00000
366 1.8999 0.00000
367 1.9001 0.00000
368 1.9014 0.00000
369 1.9027 0.00000
370 1.9039 0.00000
371 2.1571 0.00000
372 2.1921 0.00000
373 2.2099 0.00000
374 2.2141 0.00000
375 2.2249 0.00000
376 2.2315 0.00000
377 2.2538 0.00000
378 2.2692 0.00000
379 2.3496 0.00000
380 2.4263 0.00000
381 2.4381 0.00000
382 2.4390 0.00000
383 2.4395 0.00000
384 2.4594 0.00000
385 2.4901 0.00000
386 2.5660 0.00000
387 2.5739 0.00000
388 2.5805 0.00000
389 2.9099 0.00000
390 2.9159 0.00000
391 2.9256 0.00000
392 3.5091 0.00000
393 3.5419 0.00000
394 3.5508 0.00000
395 3.5642 0.00000
396 3.5850 0.00000
397 3.6184 0.00000
398 4.4004 0.00000
399 4.4625 0.00000
400 4.5001 0.00000
401 4.5229 0.00000
402 4.5639 0.00000
403 4.6237 0.00000
404 4.7459 0.00000
405 5.2275 0.00000
406 5.2373 0.00000
407 5.2724 0.00000
408 5.3648 0.00000
409 5.3991 0.00000
410 5.4202 0.00000
411 5.4335 0.00000
412 5.4517 0.00000
413 5.4746 0.00000
414 5.5037 0.00000
415 5.7836 0.00000
416 5.8617 0.00000
417 5.8710 0.00000
418 5.9240 0.00000
419 5.9579 0.00000
420 5.9777 0.00000
421 5.9976 0.00000
422 6.1220 0.00000
423 6.2734 0.00000
424 6.3370 0.00000
425 6.3858 0.00000
426 6.4071 0.00000
427 6.4468 0.00000
428 6.4658 0.00000
429 6.5847 0.00000
430 6.6048 0.00000
431 6.6464 0.00000
432 6.7980 0.00000
433 6.8377 0.00000
434 6.9134 0.00000
435 6.9611 0.00000
436 6.9865 0.00000
437 7.0288 0.00000
438 7.1342 0.00000
439 7.1470 0.00000
440 7.2171 0.00000
441 7.2358 0.00000
442 7.3388 0.00000
443 7.3481 0.00000
444 7.4714 0.00000
445 7.4962 0.00000
446 7.5389 0.00000
447 8.7836 0.00000
448 8.8506 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4914 1.00000
2 -21.4141 1.00000
3 -20.8700 1.00000
4 -20.7221 1.00000
5 -10.7123 1.00000
6 -10.0789 1.00000
7 -9.5239 1.00000
8 -8.8464 1.00000
9 -8.6228 1.00000
10 -8.2364 1.00000
11 -8.2344 1.00000
12 -8.1665 1.00000
13 -7.5299 1.00000
14 -7.3474 1.00000
15 -7.3447 1.00000
16 -7.2173 1.00000
17 -7.0668 1.00000
18 -7.0182 1.00000
19 -7.0150 1.00000
20 -7.0101 1.00000
21 -7.0003 1.00000
22 -6.8869 1.00000
23 -6.8291 1.00000
24 -6.8254 1.00000
25 -6.7737 1.00000
26 -6.6743 1.00000
27 -6.6717 1.00000
28 -6.6655 1.00000
29 -6.6352 1.00000
30 -6.6079 1.00000
31 -6.6055 1.00000
32 -6.5947 1.00000
33 -6.5064 1.00000
34 -6.4981 1.00000
35 -6.4691 1.00000
36 -6.3910 1.00000
37 -6.3888 1.00000
38 -6.3799 1.00000
39 -6.2833 1.00000
40 -6.2750 1.00000
41 -6.2701 1.00000
42 -6.2467 1.00000
43 -6.2422 1.00000
44 -6.1399 1.00000
45 -6.1310 1.00000
46 -6.1206 1.00000
47 -6.0821 1.00000
48 -6.0335 1.00000
49 -6.0282 1.00000
50 -5.9618 1.00000
51 -5.9597 1.00000
52 -5.9425 1.00000
53 -5.9342 1.00000
54 -5.9193 1.00000
55 -5.9068 1.00000
56 -5.8955 1.00000
57 -5.8820 1.00000
58 -5.8772 1.00000
59 -5.8703 1.00000
60 -5.8659 1.00000
61 -5.8577 1.00000
62 -5.8549 1.00000
63 -5.8483 1.00000
64 -5.7946 1.00000
65 -5.7699 1.00000
66 -5.7153 1.00000
67 -5.7000 1.00000
68 -5.6804 1.00000
69 -5.6429 1.00000
70 -5.6112 1.00000
71 -5.5867 1.00000
72 -5.5267 1.00000
73 -5.5180 1.00000
74 -5.5085 1.00000
75 -5.4984 1.00000
76 -5.4425 1.00000
77 -5.4400 1.00000
78 -5.3354 1.00000
79 -5.3178 1.00000
80 -5.2504 1.00000
81 -5.2068 1.00000
82 -5.1839 1.00000
83 -5.1418 1.00000
84 -5.1400 1.00000
85 -5.0949 1.00000
86 -5.0796 1.00000
87 -5.0531 1.00000
88 -4.9898 1.00000
89 -4.9812 1.00000
90 -4.9673 1.00000
91 -4.9631 1.00000
92 -4.9266 1.00000
93 -4.9205 1.00000
94 -4.9008 1.00000
95 -4.8837 1.00000
96 -4.8517 1.00000
97 -4.7996 1.00000
98 -4.7961 1.00000
99 -4.7402 1.00000
100 -4.7352 1.00000
101 -4.6944 1.00000
102 -4.6911 1.00000
103 -4.6726 1.00000
104 -4.6624 1.00000
105 -4.6542 1.00000
106 -4.6210 1.00000
107 -4.6166 1.00000
108 -4.5441 1.00000
109 -4.5405 1.00000
110 -4.5204 1.00000
111 -4.4951 1.00000
112 -4.4728 1.00000
113 -4.4686 1.00000
114 -4.4250 1.00000
115 -4.4205 1.00000
116 -4.3896 1.00000
117 -4.3145 1.00000
118 -4.2841 1.00000
119 -4.2734 1.00000
120 -4.2428 1.00000
121 -4.2379 1.00000
122 -4.1882 1.00000
123 -4.1693 1.00000
124 -4.1416 1.00000
125 -4.0897 1.00000
126 -4.0800 1.00000
127 -4.0764 1.00000
128 -4.0611 1.00000
129 -4.0454 1.00000
130 -4.0208 1.00000
131 -3.9833 1.00000
132 -3.9723 1.00000
133 -3.9692 1.00000
134 -3.9576 1.00000
135 -3.9474 1.00000
136 -3.9217 1.00000
137 -3.9033 1.00000
138 -3.8923 1.00000
139 -3.8740 1.00000
140 -3.8642 1.00000
141 -3.8516 1.00000
142 -3.8424 1.00000
143 -3.8149 1.00000
144 -3.7894 1.00000
145 -3.7562 1.00000
146 -3.7052 1.00000
147 -3.6842 1.00000
148 -3.6771 1.00000
149 -3.6666 1.00000
150 -3.6633 1.00000
151 -3.6532 1.00000
152 -3.6478 1.00000
153 -3.6275 1.00000
154 -3.5928 1.00000
155 -3.5825 1.00000
156 -3.5674 1.00000
157 -3.5437 1.00000
158 -3.5408 1.00000
159 -3.5230 1.00000
160 -3.5122 1.00000
161 -3.4823 1.00000
162 -3.4682 1.00000
163 -3.4576 1.00000
164 -3.4557 1.00000
165 -3.4472 1.00000
166 -3.4404 1.00000
167 -3.4147 1.00000
168 -3.4002 1.00000
169 -3.3973 1.00000
170 -3.3717 1.00000
171 -3.3452 1.00000
172 -3.3333 1.00000
173 -3.3303 1.00000
174 -3.3119 1.00000
175 -3.2984 1.00000
176 -3.2929 1.00000
177 -3.2811 1.00000
178 -3.2704 1.00000
179 -3.2599 1.00000
180 -3.2510 1.00000
181 -3.2335 1.00000
182 -3.1980 1.00000
183 -3.1746 1.00000
184 -3.1673 1.00000
185 -3.1499 1.00000
186 -3.1394 1.00000
187 -3.1373 1.00000
188 -3.1257 1.00000
189 -3.1114 1.00000
190 -3.1026 1.00000
191 -3.0987 1.00000
192 -3.0937 1.00000
193 -3.0880 1.00000
194 -3.0767 1.00000
195 -3.0686 1.00000
196 -3.0612 1.00000
197 -3.0579 1.00000
198 -3.0326 1.00000
199 -2.9932 1.00000
200 -2.9708 1.00000
201 -2.9145 1.00000
202 -2.8893 1.00000
203 -2.8571 1.00000
204 -2.8120 1.00000
205 -2.8065 1.00000
206 -2.8007 1.00000
207 -2.7869 1.00000
208 -2.7746 1.00000
209 -2.7395 1.00000
210 -2.6912 1.00000
211 -2.6806 1.00000
212 -2.6779 1.00000
213 -2.6698 1.00000
214 -2.6600 1.00000
215 -2.6363 1.00000
216 -2.5204 1.00000
217 -2.5089 1.00000
218 -2.5033 1.00000
219 -2.4962 1.00000
220 -2.4736 1.00000
221 -2.4517 1.00000
222 -2.3497 1.00000
223 -2.3426 1.00000
224 -2.3401 1.00000
225 -2.3367 1.00000
226 -2.3305 1.00000
227 -2.3280 1.00000
228 -2.3235 1.00000
229 -2.3087 1.00000
230 -2.3005 1.00000
231 -2.2974 1.00000
232 -2.2869 1.00000
233 -2.2644 1.00000
234 -2.2426 1.00000
235 -2.2286 1.00000
236 -2.2214 1.00000
237 -2.2072 1.00000
238 -2.1375 1.00000
239 -2.1321 1.00000
240 -2.1188 1.00000
241 -2.1121 1.00000
242 -2.0773 1.00000
243 -2.0642 1.00000
244 -2.0369 1.00000
245 -1.9937 1.00000
246 -1.9522 1.00000
247 -1.9280 1.00000
248 -1.9038 1.00000
249 -1.8885 1.00000
250 -1.8782 1.00000
251 -1.8604 1.00000
252 -1.8497 1.00000
253 -1.7697 1.00000
254 -1.7564 1.00000
255 -1.7464 1.00000
256 -1.7152 1.00000
257 -1.6722 1.00000
258 -1.6704 1.00000
259 -1.5826 1.00000
260 -1.5646 1.00000
261 -1.5577 1.00000
262 -1.5392 1.00000
263 -1.5328 1.00000
264 -1.5211 1.00000
265 -1.5143 1.00000
266 -1.4757 1.00000
267 -1.4653 1.00000
268 -1.3956 1.00000
269 -1.3751 1.00000
270 -1.3575 1.00000
271 -1.3549 1.00000
272 -1.3466 1.00000
273 -1.3377 1.00000
274 -1.3047 1.00000
275 -1.2866 1.00000
276 -1.2781 1.00000
277 -1.2712 1.00000
278 -1.2666 1.00000
279 -1.2621 1.00000
280 -1.2502 1.00000
281 -1.2325 1.00000
282 -1.2254 1.00000
283 -1.2059 1.00000
284 -1.1820 1.00000
285 -1.1716 1.00000
286 -1.1450 1.00000
287 -1.1380 1.00000
288 -1.1135 1.00000
289 -1.0996 1.00000
290 -1.0673 1.00000
291 -1.0601 1.00000
292 -1.0163 1.00000
293 -1.0031 1.00000
294 -1.0012 1.00000
295 -0.9962 1.00000
296 -0.9892 1.00000
297 -0.9588 1.00000
298 -0.8401 1.00000
299 -0.8365 1.00000
300 -0.7948 1.00000
301 -0.7854 1.00000
302 -0.7771 1.00000
303 -0.7718 1.00000
304 -0.7441 1.00000
305 -0.7261 1.00000
306 -0.7133 1.00000
307 -0.6702 1.00000
308 -0.6597 1.00000
309 -0.6428 1.00000
310 -0.6128 1.00000
311 -0.5969 1.00000
312 -0.5924 1.00000
313 -0.5821 1.00000
314 -0.5438 1.00000
315 -0.5331 1.00000
316 -0.5285 1.00000
317 -0.4893 1.00000
318 -0.4784 1.00000
319 -0.4719 1.00000
320 -0.4591 1.00000
321 -0.4176 1.00000
322 -0.4109 1.00000
323 -0.3786 1.00000
324 -0.3756 1.00000
325 -0.3566 1.00000
326 -0.3511 1.00000
327 -0.3467 1.00000
328 -0.3351 1.00001
329 -0.3323 1.00002
330 -0.3027 1.00046
331 -0.2958 1.00089
332 -0.2864 1.00203
333 -0.2843 1.00242
334 -0.2809 1.00315
335 -0.2674 1.00824
336 -0.2589 1.01364
337 -0.1773 0.65549
338 -0.1601 0.36955
339 -0.1557 0.30109
340 -0.1511 0.23298
341 -0.1029 -0.03467
342 -0.0979 -0.03175
343 -0.0915 -0.02642
344 -0.0838 -0.01936
345 -0.0815 -0.01737
346 -0.0776 -0.01420
347 -0.0528 -0.00268
348 -0.0501 -0.00215
349 0.0697 -0.00000
350 0.1084 -0.00000
351 0.1092 -0.00000
352 0.1365 -0.00000
353 0.1390 -0.00000
354 0.1661 -0.00000
355 0.1700 -0.00000
356 0.1818 -0.00000
357 0.3811 -0.00000
358 0.4881 -0.00000
359 0.5081 -0.00000
360 0.5109 -0.00000
361 0.6096 -0.00000
362 0.6452 -0.00000
363 0.6893 -0.00000
364 0.6985 -0.00000
365 0.7446 -0.00000
366 1.0117 -0.00000
367 1.3324 0.00000
368 1.4473 0.00000
369 1.4540 0.00000
370 1.5507 0.00000
371 1.6223 0.00000
372 1.7171 0.00000
373 1.7698 0.00000
374 1.8174 0.00000
375 1.8202 0.00000
376 1.9285 0.00000
377 1.9842 0.00000
378 2.1455 0.00000
379 2.1561 0.00000
380 2.3269 0.00000
381 2.3416 0.00000
382 2.7864 0.00000
383 2.8151 0.00000
384 2.8362 0.00000
385 2.8726 0.00000
386 3.0463 0.00000
387 3.1166 0.00000
388 3.3625 0.00000
389 3.3656 0.00000
390 3.3938 0.00000
391 3.4209 0.00000
392 3.8115 0.00000
393 3.8622 0.00000
394 4.0113 0.00000
395 4.0316 0.00000
396 4.0860 0.00000
397 4.1414 0.00000
398 4.1631 0.00000
399 4.2861 0.00000
400 4.3106 0.00000
401 4.7499 0.00000
402 5.0866 0.00000
403 5.0973 0.00000
404 5.1198 0.00000
405 5.2438 0.00000
406 5.2792 0.00000
407 5.3452 0.00000
408 5.3730 0.00000
409 5.4466 0.00000
410 5.4727 0.00000
411 5.5095 0.00000
412 5.5486 0.00000
413 5.5971 0.00000
414 5.7557 0.00000
415 5.7978 0.00000
416 5.8034 0.00000
417 5.9018 0.00000
418 5.9330 0.00000
419 5.9730 0.00000
420 5.9935 0.00000
421 6.0155 0.00000
422 6.0302 0.00000
423 6.0345 0.00000
424 6.0509 0.00000
425 6.1061 0.00000
426 6.1266 0.00000
427 6.1951 0.00000
428 6.2928 0.00000
429 6.3594 0.00000
430 6.4502 0.00000
431 6.5508 0.00000
432 6.6136 0.00000
433 6.6751 0.00000
434 6.6958 0.00000
435 6.7544 0.00000
436 6.7887 0.00000
437 6.8208 0.00000
438 6.8573 0.00000
439 6.8765 0.00000
440 6.8945 0.00000
441 6.9000 0.00000
442 6.9338 0.00000
443 6.9836 0.00000
444 6.9990 0.00000
445 7.0990 0.00000
446 7.1629 0.00000
447 7.2451 0.00000
448 7.4421 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4913 1.00000
2 -21.4142 1.00000
3 -20.8700 1.00000
4 -20.7221 1.00000
5 -10.7122 1.00000
6 -10.0789 1.00000
7 -9.5239 1.00000
8 -8.8460 1.00000
9 -8.6232 1.00000
10 -8.2363 1.00000
11 -8.2340 1.00000
12 -8.1667 1.00000
13 -7.5304 1.00000
14 -7.3475 1.00000
15 -7.3451 1.00000
16 -7.2165 1.00000
17 -7.0667 1.00000
18 -7.0171 1.00000
19 -7.0114 1.00000
20 -7.0078 1.00000
21 -7.0036 1.00000
22 -6.8905 1.00000
23 -6.8290 1.00000
24 -6.8257 1.00000
25 -6.7741 1.00000
26 -6.6739 1.00000
27 -6.6719 1.00000
28 -6.6654 1.00000
29 -6.6355 1.00000
30 -6.6070 1.00000
31 -6.6053 1.00000
32 -6.5951 1.00000
33 -6.5044 1.00000
34 -6.4982 1.00000
35 -6.4689 1.00000
36 -6.3904 1.00000
37 -6.3889 1.00000
38 -6.3794 1.00000
39 -6.2861 1.00000
40 -6.2715 1.00000
41 -6.2705 1.00000
42 -6.2454 1.00000
43 -6.2425 1.00000
44 -6.1379 1.00000
45 -6.1328 1.00000
46 -6.1212 1.00000
47 -6.0855 1.00000
48 -6.0356 1.00000
49 -6.0291 1.00000
50 -5.9662 1.00000
51 -5.9610 1.00000
52 -5.9382 1.00000
53 -5.9320 1.00000
54 -5.9164 1.00000
55 -5.9098 1.00000
56 -5.9014 1.00000
57 -5.8878 1.00000
58 -5.8737 1.00000
59 -5.8696 1.00000
60 -5.8666 1.00000
61 -5.8582 1.00000
62 -5.8529 1.00000
63 -5.8481 1.00000
64 -5.7789 1.00000
65 -5.7710 1.00000
66 -5.7131 1.00000
67 -5.7003 1.00000
68 -5.6881 1.00000
69 -5.6324 1.00000
70 -5.6128 1.00000
71 -5.5937 1.00000
72 -5.5282 1.00000
73 -5.5194 1.00000
74 -5.5086 1.00000
75 -5.5051 1.00000
76 -5.4431 1.00000
77 -5.4404 1.00000
78 -5.3413 1.00000
79 -5.3190 1.00000
80 -5.2590 1.00000
81 -5.2017 1.00000
82 -5.1752 1.00000
83 -5.1425 1.00000
84 -5.1368 1.00000
85 -5.0929 1.00000
86 -5.0858 1.00000
87 -5.0494 1.00000
88 -4.9926 1.00000
89 -4.9844 1.00000
90 -4.9662 1.00000
91 -4.9585 1.00000
92 -4.9224 1.00000
93 -4.9196 1.00000
94 -4.8957 1.00000
95 -4.8878 1.00000
96 -4.8515 1.00000
97 -4.7992 1.00000
98 -4.7947 1.00000
99 -4.7411 1.00000
100 -4.7340 1.00000
101 -4.6947 1.00000
102 -4.6928 1.00000
103 -4.6710 1.00000
104 -4.6595 1.00000
105 -4.6560 1.00000
106 -4.6218 1.00000
107 -4.6173 1.00000
108 -4.5426 1.00000
109 -4.5376 1.00000
110 -4.5088 1.00000
111 -4.5026 1.00000
112 -4.4803 1.00000
113 -4.4674 1.00000
114 -4.4227 1.00000
115 -4.4200 1.00000
116 -4.3918 1.00000
117 -4.3032 1.00000
118 -4.2833 1.00000
119 -4.2790 1.00000
120 -4.2521 1.00000
121 -4.2389 1.00000
122 -4.1978 1.00000
123 -4.1691 1.00000
124 -4.1376 1.00000
125 -4.0898 1.00000
126 -4.0801 1.00000
127 -4.0780 1.00000
128 -4.0497 1.00000
129 -4.0477 1.00000
130 -4.0220 1.00000
131 -3.9850 1.00000
132 -3.9718 1.00000
133 -3.9696 1.00000
134 -3.9609 1.00000
135 -3.9540 1.00000
136 -3.9254 1.00000
137 -3.9024 1.00000
138 -3.8925 1.00000
139 -3.8751 1.00000
140 -3.8578 1.00000
141 -3.8495 1.00000
142 -3.8347 1.00000
143 -3.8050 1.00000
144 -3.7843 1.00000
145 -3.7542 1.00000
146 -3.7113 1.00000
147 -3.6836 1.00000
148 -3.6747 1.00000
149 -3.6709 1.00000
150 -3.6639 1.00000
151 -3.6565 1.00000
152 -3.6529 1.00000
153 -3.6273 1.00000
154 -3.5940 1.00000
155 -3.5827 1.00000
156 -3.5687 1.00000
157 -3.5396 1.00000
158 -3.5387 1.00000
159 -3.5173 1.00000
160 -3.5106 1.00000
161 -3.4796 1.00000
162 -3.4662 1.00000
163 -3.4569 1.00000
164 -3.4507 1.00000
165 -3.4475 1.00000
166 -3.4332 1.00000
167 -3.4111 1.00000
168 -3.4002 1.00000
169 -3.3974 1.00000
170 -3.3699 1.00000
171 -3.3403 1.00000
172 -3.3365 1.00000
173 -3.3241 1.00000
174 -3.3028 1.00000
175 -3.2958 1.00000
176 -3.2862 1.00000
177 -3.2801 1.00000
178 -3.2722 1.00000
179 -3.2573 1.00000
180 -3.2541 1.00000
181 -3.2363 1.00000
182 -3.1984 1.00000
183 -3.1774 1.00000
184 -3.1702 1.00000
185 -3.1522 1.00000
186 -3.1399 1.00000
187 -3.1374 1.00000
188 -3.1221 1.00000
189 -3.1161 1.00000
190 -3.1052 1.00000
191 -3.0990 1.00000
192 -3.0957 1.00000
193 -3.0946 1.00000
194 -3.0774 1.00000
195 -3.0735 1.00000
196 -3.0604 1.00000
197 -3.0520 1.00000
198 -3.0367 1.00000
199 -3.0070 1.00000
200 -2.9934 1.00000
201 -2.9005 1.00000
202 -2.8898 1.00000
203 -2.8761 1.00000
204 -2.8168 1.00000
205 -2.8037 1.00000
206 -2.8007 1.00000
207 -2.7846 1.00000
208 -2.7743 1.00000
209 -2.7438 1.00000
210 -2.7113 1.00000
211 -2.6811 1.00000
212 -2.6782 1.00000
213 -2.6702 1.00000
214 -2.6384 1.00000
215 -2.6209 1.00000
216 -2.5207 1.00000
217 -2.5078 1.00000
218 -2.5031 1.00000
219 -2.4980 1.00000
220 -2.4955 1.00000
221 -2.4528 1.00000
222 -2.3472 1.00000
223 -2.3421 1.00000
224 -2.3409 1.00000
225 -2.3356 1.00000
226 -2.3314 1.00000
227 -2.3299 1.00000
228 -2.3230 1.00000
229 -2.3190 1.00000
230 -2.3006 1.00000
231 -2.2946 1.00000
232 -2.2790 1.00000
233 -2.2615 1.00000
234 -2.2363 1.00000
235 -2.2333 1.00000
236 -2.2206 1.00000
237 -2.2082 1.00000
238 -2.1338 1.00000
239 -2.1279 1.00000
240 -2.1227 1.00000
241 -2.1172 1.00000
242 -2.0761 1.00000
243 -2.0615 1.00000
244 -2.0281 1.00000
245 -1.9735 1.00000
246 -1.9512 1.00000
247 -1.9253 1.00000
248 -1.9144 1.00000
249 -1.8928 1.00000
250 -1.8737 1.00000
251 -1.8593 1.00000
252 -1.8531 1.00000
253 -1.7718 1.00000
254 -1.7611 1.00000
255 -1.7427 1.00000
256 -1.7350 1.00000
257 -1.6728 1.00000
258 -1.6679 1.00000
259 -1.5833 1.00000
260 -1.5661 1.00000
261 -1.5606 1.00000
262 -1.5404 1.00000
263 -1.5281 1.00000
264 -1.5216 1.00000
265 -1.5124 1.00000
266 -1.4752 1.00000
267 -1.4608 1.00000
268 -1.3893 1.00000
269 -1.3811 1.00000
270 -1.3555 1.00000
271 -1.3515 1.00000
272 -1.3421 1.00000
273 -1.3347 1.00000
274 -1.3037 1.00000
275 -1.2985 1.00000
276 -1.2753 1.00000
277 -1.2698 1.00000
278 -1.2685 1.00000
279 -1.2613 1.00000
280 -1.2532 1.00000
281 -1.2325 1.00000
282 -1.2246 1.00000
283 -1.2020 1.00000
284 -1.1970 1.00000
285 -1.1663 1.00000
286 -1.1482 1.00000
287 -1.1386 1.00000
288 -1.1136 1.00000
289 -1.1064 1.00000
290 -1.0671 1.00000
291 -1.0600 1.00000
292 -1.0178 1.00000
293 -1.0041 1.00000
294 -1.0017 1.00000
295 -0.9916 1.00000
296 -0.9856 1.00000
297 -0.9654 1.00000
298 -0.8417 1.00000
299 -0.8342 1.00000
300 -0.7976 1.00000
301 -0.7863 1.00000
302 -0.7777 1.00000
303 -0.7658 1.00000
304 -0.7303 1.00000
305 -0.7257 1.00000
306 -0.7159 1.00000
307 -0.6706 1.00000
308 -0.6598 1.00000
309 -0.6449 1.00000
310 -0.6040 1.00000
311 -0.5991 1.00000
312 -0.5899 1.00000
313 -0.5779 1.00000
314 -0.5445 1.00000
315 -0.5322 1.00000
316 -0.5277 1.00000
317 -0.4922 1.00000
318 -0.4756 1.00000
319 -0.4730 1.00000
320 -0.4585 1.00000
321 -0.4168 1.00000
322 -0.4091 1.00000
323 -0.3828 1.00000
324 -0.3764 1.00000
325 -0.3540 1.00000
326 -0.3532 1.00000
327 -0.3448 1.00000
328 -0.3354 1.00001
329 -0.3301 1.00002
330 -0.3039 1.00041
331 -0.2937 1.00108
332 -0.2897 1.00154
333 -0.2854 1.00220
334 -0.2766 1.00437
335 -0.2692 1.00733
336 -0.2581 1.01429
337 -0.1796 0.69228
338 -0.1620 0.40073
339 -0.1560 0.30420
340 -0.1508 0.22842
341 -0.1038 -0.03498
342 -0.0990 -0.03252
343 -0.0924 -0.02719
344 -0.0870 -0.02228
345 -0.0843 -0.01983
346 -0.0755 -0.01266
347 -0.0521 -0.00254
348 -0.0501 -0.00215
349 0.0778 -0.00000
350 0.0971 -0.00000
351 0.1100 -0.00000
352 0.1401 -0.00000
353 0.1425 -0.00000
354 0.1674 -0.00000
355 0.1720 -0.00000
356 0.1823 -0.00000
357 0.3773 -0.00000
358 0.4886 -0.00000
359 0.5083 -0.00000
360 0.5115 -0.00000
361 0.6191 -0.00000
362 0.6387 -0.00000
363 0.6924 -0.00000
364 0.7010 -0.00000
365 0.7533 -0.00000
366 1.0117 -0.00000
367 1.3308 0.00000
368 1.4470 0.00000
369 1.4496 0.00000
370 1.5478 0.00000
371 1.6216 0.00000
372 1.7300 0.00000
373 1.7571 0.00000
374 1.8168 0.00000
375 1.8179 0.00000
376 1.9453 0.00000
377 1.9806 0.00000
378 2.1420 0.00000
379 2.1529 0.00000
380 2.3240 0.00000
381 2.3357 0.00000
382 2.7922 0.00000
383 2.8142 0.00000
384 2.8334 0.00000
385 2.8683 0.00000
386 3.0414 0.00000
387 3.1177 0.00000
388 3.3634 0.00000
389 3.3644 0.00000
390 3.3840 0.00000
391 3.4239 0.00000
392 3.8316 0.00000
393 3.8417 0.00000
394 4.0132 0.00000
395 4.0273 0.00000
396 4.0935 0.00000
397 4.1403 0.00000
398 4.1602 0.00000
399 4.2969 0.00000
400 4.3075 0.00000
401 4.7827 0.00000
402 5.0695 0.00000
403 5.0946 0.00000
404 5.1005 0.00000
405 5.2317 0.00000
406 5.2656 0.00000
407 5.3121 0.00000
408 5.3676 0.00000
409 5.4472 0.00000
410 5.4689 0.00000
411 5.5151 0.00000
412 5.5542 0.00000
413 5.6191 0.00000
414 5.7673 0.00000
415 5.8018 0.00000
416 5.8393 0.00000
417 5.8865 0.00000
418 5.9507 0.00000
419 5.9873 0.00000
420 6.0041 0.00000
421 6.0261 0.00000
422 6.0325 0.00000
423 6.0364 0.00000
424 6.0471 0.00000
425 6.1020 0.00000
426 6.1387 0.00000
427 6.2067 0.00000
428 6.2779 0.00000
429 6.3610 0.00000
430 6.4375 0.00000
431 6.4752 0.00000
432 6.6167 0.00000
433 6.6853 0.00000
434 6.7197 0.00000
435 6.7694 0.00000
436 6.7950 0.00000
437 6.8131 0.00000
438 6.8415 0.00000
439 6.8739 0.00000
440 6.9015 0.00000
441 6.9201 0.00000
442 6.9584 0.00000
443 6.9801 0.00000
444 7.0000 0.00000
445 7.0720 0.00000
446 7.1323 0.00000
447 7.2262 0.00000
448 7.2692 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.4913 1.00000
2 -21.4142 1.00000
3 -20.8700 1.00000
4 -20.7221 1.00000
5 -10.7122 1.00000
6 -10.0791 1.00000
7 -9.5240 1.00000
8 -8.8471 1.00000
9 -8.6221 1.00000
10 -8.2360 1.00000
11 -8.2342 1.00000
12 -8.1666 1.00000
13 -7.5304 1.00000
14 -7.3456 1.00000
15 -7.3440 1.00000
16 -7.2214 1.00000
17 -7.0662 1.00000
18 -7.0185 1.00000
19 -7.0133 1.00000
20 -7.0078 1.00000
21 -7.0009 1.00000
22 -6.8908 1.00000
23 -6.8305 1.00000
24 -6.8275 1.00000
25 -6.7735 1.00000
26 -6.6756 1.00000
27 -6.6710 1.00000
28 -6.6649 1.00000
29 -6.6328 1.00000
30 -6.6057 1.00000
31 -6.6039 1.00000
32 -6.5945 1.00000
33 -6.5056 1.00000
34 -6.5016 1.00000
35 -6.4687 1.00000
36 -6.3925 1.00000
37 -6.3898 1.00000
38 -6.3803 1.00000
39 -6.2819 1.00000
40 -6.2750 1.00000
41 -6.2710 1.00000
42 -6.2464 1.00000
43 -6.2414 1.00000
44 -6.1387 1.00000
45 -6.1342 1.00000
46 -6.1161 1.00000
47 -6.0752 1.00000
48 -6.0410 1.00000
49 -6.0241 1.00000
50 -5.9605 1.00000
51 -5.9571 1.00000
52 -5.9409 1.00000
53 -5.9346 1.00000
54 -5.9233 1.00000
55 -5.9102 1.00000
56 -5.8899 1.00000
57 -5.8822 1.00000
58 -5.8734 1.00000
59 -5.8673 1.00000
60 -5.8654 1.00000
61 -5.8559 1.00000
62 -5.8542 1.00000
63 -5.8505 1.00000
64 -5.7957 1.00000
65 -5.7760 1.00000
66 -5.7108 1.00000
67 -5.7016 1.00000
68 -5.6828 1.00000
69 -5.6318 1.00000
70 -5.6143 1.00000
71 -5.6008 1.00000
72 -5.5262 1.00000
73 -5.5206 1.00000
74 -5.5096 1.00000
75 -5.4988 1.00000
76 -5.4450 1.00000
77 -5.4424 1.00000
78 -5.3412 1.00000
79 -5.3164 1.00000
80 -5.2553 1.00000
81 -5.2001 1.00000
82 -5.1795 1.00000
83 -5.1437 1.00000
84 -5.1290 1.00000
85 -5.0890 1.00000
86 -5.0851 1.00000
87 -5.0596 1.00000
88 -4.9914 1.00000
89 -4.9807 1.00000
90 -4.9714 1.00000
91 -4.9546 1.00000
92 -4.9275 1.00000
93 -4.9177 1.00000
94 -4.8939 1.00000
95 -4.8872 1.00000
96 -4.8606 1.00000
97 -4.8023 1.00000
98 -4.7931 1.00000
99 -4.7437 1.00000
100 -4.7283 1.00000
101 -4.6927 1.00000
102 -4.6888 1.00000
103 -4.6711 1.00000
104 -4.6588 1.00000
105 -4.6519 1.00000
106 -4.6224 1.00000
107 -4.6199 1.00000
108 -4.5435 1.00000
109 -4.5361 1.00000
110 -4.5115 1.00000
111 -4.5073 1.00000
112 -4.4816 1.00000
113 -4.4614 1.00000
114 -4.4257 1.00000
115 -4.4206 1.00000
116 -4.3908 1.00000
117 -4.2998 1.00000
118 -4.2865 1.00000
119 -4.2836 1.00000
120 -4.2542 1.00000
121 -4.2359 1.00000
122 -4.2099 1.00000
123 -4.1672 1.00000
124 -4.1304 1.00000
125 -4.0903 1.00000
126 -4.0780 1.00000
127 -4.0673 1.00000
128 -4.0572 1.00000
129 -4.0407 1.00000
130 -4.0111 1.00000
131 -3.9838 1.00000
132 -3.9731 1.00000
133 -3.9698 1.00000
134 -3.9565 1.00000
135 -3.9512 1.00000
136 -3.9111 1.00000
137 -3.8999 1.00000
138 -3.8948 1.00000
139 -3.8836 1.00000
140 -3.8641 1.00000
141 -3.8555 1.00000
142 -3.8446 1.00000
143 -3.8108 1.00000
144 -3.7971 1.00000
145 -3.7610 1.00000
146 -3.7017 1.00000
147 -3.6781 1.00000
148 -3.6712 1.00000
149 -3.6663 1.00000
150 -3.6639 1.00000
151 -3.6544 1.00000
152 -3.6457 1.00000
153 -3.6274 1.00000
154 -3.5872 1.00000
155 -3.5831 1.00000
156 -3.5668 1.00000
157 -3.5481 1.00000
158 -3.5459 1.00000
159 -3.5142 1.00000
160 -3.5123 1.00000
161 -3.4812 1.00000
162 -3.4755 1.00000
163 -3.4648 1.00000
164 -3.4565 1.00000
165 -3.4531 1.00000
166 -3.4437 1.00000
167 -3.4212 1.00000
168 -3.4146 1.00000
169 -3.3965 1.00000
170 -3.3618 1.00000
171 -3.3414 1.00000
172 -3.3340 1.00000
173 -3.3231 1.00000
174 -3.3139 1.00000
175 -3.3027 1.00000
176 -3.2921 1.00000
177 -3.2855 1.00000
178 -3.2693 1.00000
179 -3.2641 1.00000
180 -3.2529 1.00000
181 -3.2369 1.00000
182 -3.1924 1.00000
183 -3.1815 1.00000
184 -3.1747 1.00000
185 -3.1488 1.00000
186 -3.1402 1.00000
187 -3.1384 1.00000
188 -3.1262 1.00000
189 -3.1028 1.00000
190 -3.0994 1.00000
191 -3.0928 1.00000
192 -3.0829 1.00000
193 -3.0790 1.00000
194 -3.0734 1.00000
195 -3.0718 1.00000
196 -3.0649 1.00000
197 -3.0498 1.00000
198 -3.0329 1.00000
199 -2.9930 1.00000
200 -2.9744 1.00000
201 -2.9032 1.00000
202 -2.8938 1.00000
203 -2.8759 1.00000
204 -2.8119 1.00000
205 -2.8032 1.00000
206 -2.7997 1.00000
207 -2.7885 1.00000
208 -2.7817 1.00000
209 -2.7380 1.00000
210 -2.7082 1.00000
211 -2.6872 1.00000
212 -2.6820 1.00000
213 -2.6729 1.00000
214 -2.6414 1.00000
215 -2.6351 1.00000
216 -2.5180 1.00000
217 -2.5142 1.00000
218 -2.5042 1.00000
219 -2.4997 1.00000
220 -2.4747 1.00000
221 -2.4568 1.00000
222 -2.3475 1.00000
223 -2.3441 1.00000
224 -2.3399 1.00000
225 -2.3382 1.00000
226 -2.3311 1.00000
227 -2.3264 1.00000
228 -2.3194 1.00000
229 -2.3157 1.00000
230 -2.3080 1.00000
231 -2.2940 1.00000
232 -2.2785 1.00000
233 -2.2641 1.00000
234 -2.2328 1.00000
235 -2.2269 1.00000
236 -2.2216 1.00000
237 -2.2078 1.00000
238 -2.1399 1.00000
239 -2.1346 1.00000
240 -2.1141 1.00000
241 -2.1074 1.00000
242 -2.0751 1.00000
243 -2.0575 1.00000
244 -2.0440 1.00000
245 -1.9739 1.00000
246 -1.9541 1.00000
247 -1.9198 1.00000
248 -1.9176 1.00000
249 -1.8812 1.00000
250 -1.8724 1.00000
251 -1.8664 1.00000
252 -1.8533 1.00000
253 -1.7707 1.00000
254 -1.7613 1.00000
255 -1.7382 1.00000
256 -1.7348 1.00000
257 -1.6700 1.00000
258 -1.6673 1.00000
259 -1.5814 1.00000
260 -1.5693 1.00000
261 -1.5646 1.00000
262 -1.5370 1.00000
263 -1.5354 1.00000
264 -1.5196 1.00000
265 -1.5106 1.00000
266 -1.4761 1.00000
267 -1.4584 1.00000
268 -1.3889 1.00000
269 -1.3717 1.00000
270 -1.3613 1.00000
271 -1.3542 1.00000
272 -1.3487 1.00000
273 -1.3392 1.00000
274 -1.2986 1.00000
275 -1.2972 1.00000
276 -1.2799 1.00000
277 -1.2700 1.00000
278 -1.2662 1.00000
279 -1.2546 1.00000
280 -1.2533 1.00000
281 -1.2285 1.00000
282 -1.2261 1.00000
283 -1.2078 1.00000
284 -1.1931 1.00000
285 -1.1661 1.00000
286 -1.1532 1.00000
287 -1.1371 1.00000
288 -1.1168 1.00000
289 -1.0986 1.00000
290 -1.0641 1.00000
291 -1.0617 1.00000
292 -1.0148 1.00000
293 -1.0033 1.00000
294 -1.0004 1.00000
295 -0.9943 1.00000
296 -0.9854 1.00000
297 -0.9682 1.00000
298 -0.8372 1.00000
299 -0.8310 1.00000
300 -0.8158 1.00000
301 -0.7876 1.00000
302 -0.7795 1.00000
303 -0.7709 1.00000
304 -0.7323 1.00000
305 -0.7268 1.00000
306 -0.7127 1.00000
307 -0.6728 1.00000
308 -0.6609 1.00000
309 -0.6394 1.00000
310 -0.6088 1.00000
311 -0.5968 1.00000
312 -0.5942 1.00000
313 -0.5758 1.00000
314 -0.5449 1.00000
315 -0.5322 1.00000
316 -0.5300 1.00000
317 -0.4888 1.00000
318 -0.4775 1.00000
319 -0.4722 1.00000
320 -0.4621 1.00000
321 -0.4207 1.00000
322 -0.4092 1.00000
323 -0.3775 1.00000
324 -0.3759 1.00000
325 -0.3593 1.00000
326 -0.3527 1.00000
327 -0.3451 1.00000
328 -0.3404 1.00001
329 -0.3325 1.00002
330 -0.3008 1.00055
331 -0.2933 1.00112
332 -0.2870 1.00192
333 -0.2847 1.00234
334 -0.2740 1.00528
335 -0.2604 1.01257
336 -0.2573 1.01487
337 -0.1720 0.56934
338 -0.1564 0.31166
339 -0.1533 0.26409
340 -0.1458 0.16316
341 -0.0977 -0.03164
342 -0.0938 -0.02841
343 -0.0863 -0.02158
344 -0.0832 -0.01879
345 -0.0811 -0.01698
346 -0.0795 -0.01568
347 -0.0517 -0.00246
348 -0.0499 -0.00212
349 0.0896 -0.00000
350 0.1007 -0.00000
351 0.1100 -0.00000
352 0.1304 -0.00000
353 0.1312 -0.00000
354 0.1644 -0.00000
355 0.1663 -0.00000
356 0.1823 -0.00000
357 0.3746 -0.00000
358 0.4934 -0.00000
359 0.5090 -0.00000
360 0.5094 -0.00000
361 0.6134 -0.00000
362 0.6364 -0.00000
363 0.6933 -0.00000
364 0.6968 -0.00000
365 0.7519 -0.00000
366 1.0079 -0.00000
367 1.3270 0.00000
368 1.4479 0.00000
369 1.4561 0.00000
370 1.5392 0.00000
371 1.6217 0.00000
372 1.7291 0.00000
373 1.7545 0.00000
374 1.8163 0.00000
375 1.8179 0.00000
376 1.9424 0.00000
377 1.9993 0.00000
378 2.1413 0.00000
379 2.1461 0.00000
380 2.3251 0.00000
381 2.3324 0.00000
382 2.7975 0.00000
383 2.8206 0.00000
384 2.8403 0.00000
385 2.8554 0.00000
386 3.0320 0.00000
387 3.1141 0.00000
388 3.3634 0.00000
389 3.3673 0.00000
390 3.3909 0.00000
391 3.4200 0.00000
392 3.8251 0.00000
393 3.8500 0.00000
394 3.9961 0.00000
395 4.0482 0.00000
396 4.0803 0.00000
397 4.1376 0.00000
398 4.1499 0.00000
399 4.2945 0.00000
400 4.3123 0.00000
401 4.7647 0.00000
402 5.0829 0.00000
403 5.0988 0.00000
404 5.1347 0.00000
405 5.2126 0.00000
406 5.2891 0.00000
407 5.2970 0.00000
408 5.3639 0.00000
409 5.4596 0.00000
410 5.4739 0.00000
411 5.5057 0.00000
412 5.5434 0.00000
413 5.6269 0.00000
414 5.7781 0.00000
415 5.7984 0.00000
416 5.8615 0.00000
417 5.8943 0.00000
418 5.9450 0.00000
419 5.9790 0.00000
420 5.9970 0.00000
421 6.0208 0.00000
422 6.0318 0.00000
423 6.0369 0.00000
424 6.0474 0.00000
425 6.0920 0.00000
426 6.1243 0.00000
427 6.1745 0.00000
428 6.2570 0.00000
429 6.3437 0.00000
430 6.4435 0.00000
431 6.5013 0.00000
432 6.6204 0.00000
433 6.6900 0.00000
434 6.7126 0.00000
435 6.7519 0.00000
436 6.7995 0.00000
437 6.8164 0.00000
438 6.8345 0.00000
439 6.8512 0.00000
440 6.8864 0.00000
441 6.9385 0.00000
442 6.9753 0.00000
443 6.9911 0.00000
444 7.0488 0.00000
445 7.1181 0.00000
446 7.1515 0.00000
447 7.2532 0.00000
448 7.5058 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.4914 1.00000
2 -21.4143 1.00000
3 -20.8701 1.00000
4 -20.7222 1.00000
5 -10.7123 1.00000
6 -10.0783 1.00000
7 -9.0669 1.00000
8 -9.0605 1.00000
9 -9.0549 1.00000
10 -8.6223 1.00000
11 -7.7294 1.00000
12 -7.7210 1.00000
13 -7.7145 1.00000
14 -7.3664 1.00000
15 -7.3621 1.00000
16 -7.3596 1.00000
17 -6.9342 1.00000
18 -6.8967 1.00000
19 -6.8908 1.00000
20 -6.8857 1.00000
21 -6.8839 1.00000
22 -6.8807 1.00000
23 -6.8762 1.00000
24 -6.6739 1.00000
25 -6.6267 1.00000
26 -6.6131 1.00000
27 -6.6011 1.00000
28 -6.5923 1.00000
29 -6.5863 1.00000
30 -6.5828 1.00000
31 -6.5797 1.00000
32 -6.5313 1.00000
33 -6.5287 1.00000
34 -6.5257 1.00000
35 -6.5227 1.00000
36 -6.5203 1.00000
37 -6.5177 1.00000
38 -6.3930 1.00000
39 -6.3869 1.00000
40 -6.3792 1.00000
41 -6.3778 1.00000
42 -6.3718 1.00000
43 -6.3690 1.00000
44 -6.3295 1.00000
45 -6.3241 1.00000
46 -6.3208 1.00000
47 -6.0863 1.00000
48 -6.0825 1.00000
49 -6.0805 1.00000
50 -6.0780 1.00000
51 -6.0760 1.00000
52 -6.0748 1.00000
53 -5.9627 1.00000
54 -5.9543 1.00000
55 -5.9492 1.00000
56 -5.9182 1.00000
57 -5.9020 1.00000
58 -5.8851 1.00000
59 -5.8823 1.00000
60 -5.8784 1.00000
61 -5.8737 1.00000
62 -5.7291 1.00000
63 -5.6171 1.00000
64 -5.6031 1.00000
65 -5.5977 1.00000
66 -5.5821 1.00000
67 -5.5792 1.00000
68 -5.5743 1.00000
69 -5.5738 1.00000
70 -5.5671 1.00000
71 -5.5592 1.00000
72 -5.5392 1.00000
73 -5.5373 1.00000
74 -5.5333 1.00000
75 -5.4514 1.00000
76 -5.4465 1.00000
77 -5.4355 1.00000
78 -5.4339 1.00000
79 -5.4312 1.00000
80 -5.4276 1.00000
81 -5.3361 1.00000
82 -5.3103 1.00000
83 -5.3020 1.00000
84 -5.2093 1.00000
85 -5.0991 1.00000
86 -5.0928 1.00000
87 -5.0770 1.00000
88 -4.9752 1.00000
89 -4.9659 1.00000
90 -4.9629 1.00000
91 -4.9578 1.00000
92 -4.9547 1.00000
93 -4.9466 1.00000
94 -4.9365 1.00000
95 -4.9324 1.00000
96 -4.9302 1.00000
97 -4.9217 1.00000
98 -4.8958 1.00000
99 -4.8158 1.00000
100 -4.8141 1.00000
101 -4.8106 1.00000
102 -4.7068 1.00000
103 -4.6354 1.00000
104 -4.6246 1.00000
105 -4.6124 1.00000
106 -4.6110 1.00000
107 -4.6045 1.00000
108 -4.6001 1.00000
109 -4.5899 1.00000
110 -4.4731 1.00000
111 -4.4667 1.00000
112 -4.4630 1.00000
113 -4.3834 1.00000
114 -4.3507 1.00000
115 -4.3427 1.00000
116 -4.2782 1.00000
117 -4.2499 1.00000
118 -4.2413 1.00000
119 -4.2391 1.00000
120 -4.2338 1.00000
121 -4.2290 1.00000
122 -4.2235 1.00000
123 -4.2212 1.00000
124 -4.2190 1.00000
125 -4.2144 1.00000
126 -4.2100 1.00000
127 -4.2032 1.00000
128 -4.0977 1.00000
129 -3.9539 1.00000
130 -3.9445 1.00000
131 -3.9317 1.00000
132 -3.9254 1.00000
133 -3.9102 1.00000
134 -3.9051 1.00000
135 -3.9013 1.00000
136 -3.8967 1.00000
137 -3.8528 1.00000
138 -3.8470 1.00000
139 -3.8237 1.00000
140 -3.7825 1.00000
141 -3.7727 1.00000
142 -3.7671 1.00000
143 -3.7573 1.00000
144 -3.7552 1.00000
145 -3.7435 1.00000
146 -3.7244 1.00000
147 -3.6793 1.00000
148 -3.6702 1.00000
149 -3.6584 1.00000
150 -3.6557 1.00000
151 -3.6529 1.00000
152 -3.6480 1.00000
153 -3.6388 1.00000
154 -3.6253 1.00000
155 -3.6140 1.00000
156 -3.6010 1.00000
157 -3.5914 1.00000
158 -3.5795 1.00000
159 -3.5669 1.00000
160 -3.5655 1.00000
161 -3.5424 1.00000
162 -3.5311 1.00000
163 -3.5067 1.00000
164 -3.4959 1.00000
165 -3.4563 1.00000
166 -3.4496 1.00000
167 -3.4336 1.00000
168 -3.3963 1.00000
169 -3.3795 1.00000
170 -3.3778 1.00000
171 -3.3726 1.00000
172 -3.3661 1.00000
173 -3.3616 1.00000
174 -3.3567 1.00000
175 -3.3525 1.00000
176 -3.3475 1.00000
177 -3.3279 1.00000
178 -3.3177 1.00000
179 -3.3103 1.00000
180 -3.2862 1.00000
181 -3.2794 1.00000
182 -3.2704 1.00000
183 -3.2633 1.00000
184 -3.2297 1.00000
185 -3.2227 1.00000
186 -3.2127 1.00000
187 -3.1933 1.00000
188 -3.1853 1.00000
189 -3.1592 1.00000
190 -3.1234 1.00000
191 -3.1023 1.00000
192 -3.0743 1.00000
193 -3.0507 1.00000
194 -3.0486 1.00000
195 -3.0412 1.00000
196 -3.0373 1.00000
197 -3.0137 1.00000
198 -2.9393 1.00000
199 -2.9340 1.00000
200 -2.9283 1.00000
201 -2.9178 1.00000
202 -2.9002 1.00000
203 -2.8789 1.00000
204 -2.8565 1.00000
205 -2.8484 1.00000
206 -2.7924 1.00000
207 -2.7713 1.00000
208 -2.7501 1.00000
209 -2.7446 1.00000
210 -2.6942 1.00000
211 -2.6499 1.00000
212 -2.6370 1.00000
213 -2.6244 1.00000
214 -2.3815 1.00000
215 -2.3775 1.00000
216 -2.3647 1.00000
217 -2.3024 1.00000
218 -2.2925 1.00000
219 -2.2863 1.00000
220 -2.2852 1.00000
221 -2.2830 1.00000
222 -2.2785 1.00000
223 -2.2566 1.00000
224 -2.2470 1.00000
225 -2.2427 1.00000
226 -2.2033 1.00000
227 -2.1944 1.00000
228 -2.1845 1.00000
229 -2.1781 1.00000
230 -2.1483 1.00000
231 -2.1443 1.00000
232 -2.1350 1.00000
233 -2.1291 1.00000
234 -2.1268 1.00000
235 -2.1230 1.00000
236 -2.1057 1.00000
237 -2.0964 1.00000
238 -2.0865 1.00000
239 -2.0209 1.00000
240 -2.0152 1.00000
241 -2.0077 1.00000
242 -2.0035 1.00000
243 -1.9922 1.00000
244 -1.9904 1.00000
245 -1.9784 1.00000
246 -1.9542 1.00000
247 -1.9009 1.00000
248 -1.8719 1.00000
249 -1.8665 1.00000
250 -1.8641 1.00000
251 -1.8556 1.00000
252 -1.8425 1.00000
253 -1.8358 1.00000
254 -1.8330 1.00000
255 -1.8213 1.00000
256 -1.8090 1.00000
257 -1.7967 1.00000
258 -1.7725 1.00000
259 -1.7676 1.00000
260 -1.7640 1.00000
261 -1.7353 1.00000
262 -1.5424 1.00000
263 -1.5214 1.00000
264 -1.4698 1.00000
265 -1.4273 1.00000
266 -1.4155 1.00000
267 -1.4078 1.00000
268 -1.3683 1.00000
269 -1.3645 1.00000
270 -1.3589 1.00000
271 -1.3551 1.00000
272 -1.3465 1.00000
273 -1.3359 1.00000
274 -1.2579 1.00000
275 -1.2486 1.00000
276 -1.2392 1.00000
277 -1.1609 1.00000
278 -1.1494 1.00000
279 -1.1467 1.00000
280 -1.1437 1.00000
281 -1.1409 1.00000
282 -1.1376 1.00000
283 -1.1293 1.00000
284 -1.1115 1.00000
285 -1.0883 1.00000
286 -1.0271 1.00000
287 -1.0132 1.00000
288 -0.9973 1.00000
289 -0.9919 1.00000
290 -0.9901 1.00000
291 -0.9848 1.00000
292 -0.9801 1.00000
293 -0.9737 1.00000
294 -0.9705 1.00000
295 -0.9661 1.00000
296 -0.9555 1.00000
297 -0.9492 1.00000
298 -0.9435 1.00000
299 -0.9388 1.00000
300 -0.9332 1.00000
301 -0.8823 1.00000
302 -0.8579 1.00000
303 -0.8288 1.00000
304 -0.7782 1.00000
305 -0.6973 1.00000
306 -0.6893 1.00000
307 -0.6844 1.00000
308 -0.6814 1.00000
309 -0.6726 1.00000
310 -0.6665 1.00000
311 -0.5799 1.00000
312 -0.5743 1.00000
313 -0.5693 1.00000
314 -0.5036 1.00000
315 -0.4982 1.00000
316 -0.4960 1.00000
317 -0.4947 1.00000
318 -0.4851 1.00000
319 -0.4772 1.00000
320 -0.4653 1.00000
321 -0.4606 1.00000
322 -0.4529 1.00000
323 -0.4111 1.00000
324 -0.3968 1.00000
325 -0.3948 1.00000
326 -0.3907 1.00000
327 -0.3888 1.00000
328 -0.3872 1.00000
329 -0.3544 1.00000
330 -0.3482 1.00000
331 -0.3451 1.00000
332 -0.3407 1.00001
333 -0.3361 1.00001
334 -0.3347 1.00001
335 -0.3286 1.00003
336 -0.3271 1.00003
337 -0.3206 1.00007
338 -0.3170 1.00010
339 -0.3089 1.00025
340 -0.2991 1.00065
341 -0.2937 1.00108
342 -0.2744 1.00513
343 -0.2367 1.03259
344 -0.0575 -0.00386
345 -0.0531 -0.00275
346 -0.0480 -0.00180
347 -0.0450 -0.00139
348 -0.0396 -0.00086
349 -0.0349 -0.00055
350 -0.0043 -0.00002
351 0.0014 -0.00001
352 0.0061 -0.00000
353 0.2832 -0.00000
354 0.2855 -0.00000
355 0.2930 -0.00000
356 0.2975 -0.00000
357 0.3002 -0.00000
358 0.3031 -0.00000
359 0.5133 -0.00000
360 0.5170 -0.00000
361 0.5237 -0.00000
362 0.5272 -0.00000
363 0.5294 -0.00000
364 0.5326 -0.00000
365 0.6319 -0.00000
366 0.6623 -0.00000
367 0.6765 -0.00000
368 0.9901 -0.00000
369 1.0629 -0.00000
370 1.0795 -0.00000
371 1.1618 -0.00000
372 1.5402 0.00000
373 1.5660 0.00000
374 1.5703 0.00000
375 1.5811 0.00000
376 1.6285 0.00000
377 1.6530 0.00000
378 2.6011 0.00000
379 2.6252 0.00000
380 2.6664 0.00000
381 2.7313 0.00000
382 2.7742 0.00000
383 2.8252 0.00000
384 3.1342 0.00000
385 3.1374 0.00000
386 3.1440 0.00000
387 3.6053 0.00000
388 3.6146 0.00000
389 3.6199 0.00000
390 3.7817 0.00000
391 3.8433 0.00000
392 3.8585 0.00000
393 3.8645 0.00000
394 3.8979 0.00000
395 3.9229 0.00000
396 4.0736 0.00000
397 4.0842 0.00000
398 4.1081 0.00000
399 4.4810 0.00000
400 4.4870 0.00000
401 4.5053 0.00000
402 4.7356 0.00000
403 4.7756 0.00000
404 4.7884 0.00000
405 4.8147 0.00000
406 5.0665 0.00000
407 5.1923 0.00000
408 5.3165 0.00000
409 5.3701 0.00000
410 5.4098 0.00000
411 5.5280 0.00000
412 5.5709 0.00000
413 5.7505 0.00000
414 5.7772 0.00000
415 5.8077 0.00000
416 5.8434 0.00000
417 5.9013 0.00000
418 5.9295 0.00000
419 5.9558 0.00000
420 5.9980 0.00000
421 6.0401 0.00000
422 6.0802 0.00000
423 6.1089 0.00000
424 6.1418 0.00000
425 6.2299 0.00000
426 6.4208 0.00000
427 6.4427 0.00000
428 6.4652 0.00000
429 6.4900 0.00000
430 6.5073 0.00000
431 6.5337 0.00000
432 6.5513 0.00000
433 6.5923 0.00000
434 6.6219 0.00000
435 6.6744 0.00000
436 6.6989 0.00000
437 6.7667 0.00000
438 6.8624 0.00000
439 6.9392 0.00000
440 6.9848 0.00000
441 7.0462 0.00000
442 7.0770 0.00000
443 7.2683 0.00000
444 7.3819 0.00000
445 7.4538 0.00000
446 7.5969 0.00000
447 7.6198 0.00000
448 7.7430 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
-6.674 0.000 0.000 -0.012 -0.000 -6.771 0.000 0.000
0.000 -6.555 -0.001 0.000 -0.011 0.000 -6.656 -0.001
0.000 -0.001 -6.548 0.001 0.000 0.000 -0.001 -6.649
-0.012 0.000 0.001 -6.556 0.000 -0.012 0.000 0.001
-0.000 -0.011 0.000 0.000 -6.674 -0.000 -0.010 0.000
-6.771 0.000 0.000 -0.012 -0.000 -6.852 0.000 0.000
0.000 -6.656 -0.001 0.000 -0.010 0.000 -6.740 -0.001
0.000 -0.001 -6.649 0.001 0.000 0.000 -0.001 -6.733
-0.012 0.000 0.001 -6.657 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.771 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.674 0.000 0.000 -0.012 -0.000 -6.771 0.000 0.000
0.000 -6.555 -0.001 0.000 -0.011 0.000 -6.656 -0.001
0.000 -0.001 -6.548 0.001 0.000 0.000 -0.001 -6.649
-0.012 0.000 0.001 -6.556 0.000 -0.012 0.000 0.001
-0.000 -0.011 0.000 0.000 -6.674 -0.000 -0.010 0.000
-6.771 0.000 0.000 -0.012 -0.000 -6.852 0.000 0.000
0.000 -6.656 -0.001 0.000 -0.010 0.000 -6.740 -0.001
0.000 -0.001 -6.649 0.001 0.000 0.000 -0.001 -6.733
-0.012 0.000 0.001 -6.657 0.000 -0.012 0.000 0.000
-0.000 -0.010 0.000 0.000 -6.771 -0.000 -0.010 0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.144 -0.002 0.004 -0.231 -0.002 -2.111 0.001 -0.003 0.050 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000
-0.002 4.049 -0.013 0.002 -0.222 0.001 -2.232 0.006 -0.000 0.054 -0.008 0.002 -0.264 -0.001 -0.001 0.015
0.004 -0.013 4.329 0.011 -0.012 -0.003 0.006 -2.751 -0.007 0.009 0.860 -0.142 0.001 -0.325 0.000 0.000
-0.231 0.002 0.011 4.016 0.001 0.058 -0.000 -0.007 -2.214 -0.000 0.005 -0.001 0.000 -0.001 -0.264 -0.000
-0.002 -0.222 -0.012 0.001 3.147 0.001 0.045 0.009 -0.000 -2.115 -0.004 0.000 -0.050 0.001 0.000 0.003
-2.111 0.001 -0.003 0.058 0.001 2.710 -0.001 0.002 0.071 -0.001 -0.001 0.000 -0.000 -0.000 0.051 0.000
0.001 -2.232 0.006 -0.000 0.045 -0.001 2.248 -0.001 -0.001 0.074 0.006 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.006 -2.751 -0.007 0.009 0.002 -0.001 2.947 0.003 -0.006 -0.747 0.099 -0.000 0.379 -0.000 0.000
0.050 -0.000 -0.007 -2.214 -0.000 0.071 -0.001 0.003 2.241 -0.001 -0.003 0.000 -0.000 -0.000 0.251 0.000
0.001 0.054 0.009 -0.000 -2.115 -0.001 0.074 -0.006 -0.001 2.715 0.004 0.000 0.049 -0.001 -0.000 -0.003
0.001 -0.008 0.860 0.005 -0.004 -0.001 0.006 -0.747 -0.003 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
-0.000 0.002 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 0.001 0.000 -0.050 -0.000 0.250 -0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.325 -0.001 0.001 -0.000 0.002 0.379 -0.000 -0.001 0.188 -0.068 0.000 0.154 -0.000 -0.000
-0.051 -0.001 0.000 -0.264 0.000 0.051 0.000 -0.000 0.251 -0.000 -0.001 0.000 -0.000 -0.000 0.280 0.000
0.000 0.015 0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 -0.000 0.000 0.001
-0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 0.000 -0.000 -0.017 0.005 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 0.000 -0.000 -0.017 0.000 0.000 -0.000 0.000 0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.71997
E6 (eV) : -19.9447
E8 (eV) : -17.7753
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65230 1353.65230 1353.65230
Ewald 388956.03392388364.72251************ -412.12921 -165.29784 49.57711
Hartree399218.27586398735.03888************ -274.46242 -162.23066 58.21300
E(xc) -2991.15283 -2991.41112 -3010.28390 -0.51910 -0.09037 -0.03437
Local ************************806332.68529 663.91877 320.84696 -110.98245
n-local 307.17116 305.68296 241.97626 0.29903 1.97921 0.28878
augment 3336.30850 3336.52584 3451.16831 0.68513 -0.29202 -0.36208
Kinetic 9861.84156 9853.99454 10174.18185 21.90412 3.57345 1.96660
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69320 -39.63171 -26.71440 0.02280 0.02245 -0.01933
-------------------------------------------------------------------------------------
Total -65.37737 -66.22695 4.15575 -0.28088 -1.48882 -1.35274
in kB -33.86921 -34.30934 2.15292 -0.14551 -0.77129 -0.70079
external pressure = -22.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449160 9.601536380 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899000 29.052412000 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.762E+00 0.684E-02 0.287E+04 0.747E+00 0.221E-01 -.287E+04 0.169E-01 -.310E-01 -.102E+01 -.734E-03 0.278E-03 0.253E-01
0.289E+00 -.111E+01 0.287E+04 -.277E+00 0.110E+01 -.287E+04 -.110E-01 0.854E-02 -.100E+01 -.446E-03 -.473E-03 0.256E-01
-.134E+00 -.914E+00 0.287E+04 0.155E+00 0.926E+00 -.287E+04 -.192E-01 -.123E-01 -.103E+01 0.768E-04 0.438E-03 0.248E-01
0.986E+00 -.215E+01 0.287E+04 -.979E+00 0.215E+01 -.287E+04 -.593E-02 -.238E-02 -.103E+01 0.663E-04 -.265E-03 0.259E-01
0.769E+00 0.180E+01 0.287E+04 -.776E+00 -.178E+01 -.287E+04 0.102E-01 -.227E-01 -.104E+01 -.364E-03 -.195E-03 0.255E-01
0.353E+00 0.114E+01 0.287E+04 -.345E+00 -.113E+01 -.286E+04 -.672E-02 -.125E-01 -.108E+01 0.951E-04 -.570E-03 0.262E-01
-.101E+01 0.243E+01 0.287E+04 0.101E+01 -.239E+01 -.287E+04 0.661E-03 -.334E-01 -.106E+01 -.152E-03 0.441E-03 0.250E-01
0.145E+01 0.705E+00 0.287E+04 -.144E+01 -.703E+00 -.287E+04 -.802E-02 -.120E-03 -.107E+01 -.106E-03 -.562E-03 0.260E-01
-.542E-01 -.217E+01 0.287E+04 0.537E-01 0.217E+01 -.286E+04 0.288E-02 -.200E-02 -.103E+01 0.547E-03 0.105E-03 0.268E-01
0.124E+00 -.121E+01 0.287E+04 -.148E+00 0.123E+01 -.287E+04 0.265E-01 -.217E-01 -.101E+01 -.150E-04 0.504E-03 0.261E-01
-.135E+01 -.102E+01 0.287E+04 0.133E+01 0.101E+01 -.287E+04 0.217E-01 0.522E-02 -.997E+00 -.171E-03 -.122E-03 0.265E-01
0.627E+00 -.184E+01 0.288E+04 -.625E+00 0.186E+01 -.288E+04 -.551E-03 -.185E-01 -.103E+01 0.674E-03 0.541E-03 0.258E-01
-.144E+01 0.147E+01 0.287E+04 0.144E+01 -.148E+01 -.287E+04 0.686E-03 0.559E-02 -.106E+01 0.241E-03 -.125E-03 0.263E-01
-.687E+00 0.175E+01 0.288E+04 0.699E+00 -.173E+01 -.287E+04 -.102E-01 -.246E-01 -.104E+01 0.219E-03 0.456E-03 0.255E-01
-.387E+00 0.121E+01 0.287E+04 0.391E+00 -.122E+01 -.287E+04 -.274E-02 0.914E-02 -.988E+00 -.226E-03 -.211E-03 0.265E-01
0.104E+01 0.107E+01 0.288E+04 -.105E+01 -.105E+01 -.288E+04 0.624E-02 -.165E-01 -.102E+01 0.291E-03 -.241E-03 0.260E-01
0.193E+00 -.223E+01 0.106E+04 -.199E+00 0.224E+01 -.106E+04 0.808E-02 -.131E-01 -.372E+00 0.903E-03 0.100E-02 0.844E-01
-.239E+01 0.468E+00 0.107E+04 0.240E+01 -.440E+00 -.107E+04 -.195E-02 -.283E-01 -.421E+00 0.747E-03 -.544E-05 0.833E-01
-.295E+01 -.303E+01 0.107E+04 0.296E+01 0.305E+01 -.107E+04 -.442E-02 -.230E-01 -.385E+00 0.377E-03 0.106E-02 0.825E-01
0.395E+01 0.826E+00 0.107E+04 -.394E+01 -.791E+00 -.107E+04 -.768E-02 -.368E-01 -.336E+00 0.847E-03 0.242E-04 0.852E-01
-.287E+00 0.126E+01 0.106E+04 0.289E+00 -.127E+01 -.106E+04 0.115E-02 0.999E-02 -.392E+00 0.461E-03 0.574E-03 0.848E-01
0.347E+01 0.448E+01 0.106E+04 -.340E+01 -.446E+01 -.106E+04 -.625E-01 -.952E-02 -.418E+00 0.220E-03 -.184E-03 0.856E-01
0.441E+00 -.235E+01 0.106E+04 -.419E+00 0.237E+01 -.106E+04 -.245E-01 -.117E-01 -.360E+00 -.107E-03 0.676E-03 0.842E-01
0.968E+00 0.275E+01 0.106E+04 -.910E+00 -.273E+01 -.106E+04 -.624E-01 -.166E-01 -.455E+00 0.535E-03 -.836E-03 0.850E-01
-.382E+01 0.496E+00 0.108E+04 0.380E+01 -.455E+00 -.108E+04 0.200E-01 -.443E-01 -.393E+00 -.646E-03 -.283E-03 0.825E-01
-.290E+00 -.606E+01 0.107E+04 0.292E+00 0.605E+01 -.107E+04 -.195E-02 0.708E-02 -.363E+00 -.111E-02 0.889E-03 0.831E-01
0.218E+01 0.831E+00 0.108E+04 -.219E+01 -.829E+00 -.108E+04 0.111E-02 -.395E-02 -.328E+00 -.936E-03 -.247E-03 0.844E-01
0.293E+01 -.535E+01 0.107E+04 -.294E+01 0.534E+01 -.107E+04 0.939E-02 0.116E-01 -.357E+00 -.163E-03 0.750E-03 0.851E-01
-.326E+01 0.429E+01 0.106E+04 0.324E+01 -.429E+01 -.106E+04 0.203E-01 0.113E-02 -.407E+00 0.504E-04 -.156E-02 0.843E-01
-.230E+00 0.727E+00 0.106E+04 0.210E+00 -.745E+00 -.106E+04 0.212E-01 0.189E-01 -.424E+00 0.175E-03 -.505E-03 0.854E-01
-.689E+00 0.609E+01 0.107E+04 0.655E+00 -.610E+01 -.107E+04 0.357E-01 0.820E-02 -.413E+00 -.804E-03 -.988E-03 0.850E-01
0.181E+00 -.307E+01 0.105E+04 -.181E+00 0.298E+01 -.105E+04 -.125E-02 0.937E-01 -.507E+00 -.529E-03 -.306E-03 0.849E-01
0.107E+02 0.182E+02 -.745E+03 -.107E+02 -.182E+02 0.745E+03 -.369E-01 0.150E-02 0.278E+00 -.160E-02 -.947E-03 0.831E-01
0.161E+02 -.573E+01 -.736E+03 -.161E+02 0.573E+01 0.735E+03 0.120E-01 0.111E-02 0.366E+00 -.613E-03 -.303E-03 0.835E-01
0.104E+02 0.970E+01 -.770E+03 -.104E+02 -.970E+01 0.770E+03 0.236E-01 -.556E-02 0.363E+00 0.113E-02 -.322E-03 0.835E-01
0.183E+01 -.390E+01 -.767E+03 -.186E+01 0.387E+01 0.766E+03 0.278E-01 0.268E-01 0.413E+00 0.228E-02 -.178E-03 0.832E-01
0.242E+01 0.149E+02 -.781E+03 -.240E+01 -.149E+02 0.780E+03 -.206E-01 0.164E-01 0.371E+00 0.618E-04 -.278E-04 0.824E-01
-.477E+01 -.579E+01 -.783E+03 0.477E+01 0.578E+01 0.782E+03 0.207E-02 0.209E-02 0.406E+00 0.152E-02 0.180E-02 0.821E-01
0.292E+01 0.599E+01 -.784E+03 -.292E+01 -.602E+01 0.783E+03 0.606E-02 0.354E-01 0.383E+00 0.243E-03 0.169E-02 0.826E-01
0.684E+01 -.621E+01 -.776E+03 -.682E+01 0.627E+01 0.776E+03 -.133E-01 -.591E-01 0.400E+00 0.725E-03 0.464E-03 0.822E-01
-.174E+02 -.799E+01 -.744E+03 0.174E+02 0.798E+01 0.744E+03 0.680E-02 0.233E-01 0.338E+00 0.821E-03 -.201E-03 0.828E-01
-.928E+01 0.159E+02 -.742E+03 0.935E+01 -.159E+02 0.741E+03 -.804E-01 -.199E-03 0.371E+00 -.924E-03 -.241E-02 0.831E-01
-.109E+01 -.946E+01 -.718E+03 0.110E+01 0.948E+01 0.717E+03 -.139E-01 -.527E-02 0.239E+00 -.246E-02 -.241E-03 0.830E-01
-.110E+02 0.672E+01 -.771E+03 0.110E+02 -.681E+01 0.771E+03 -.570E-03 0.797E-01 0.411E+00 0.141E-02 -.142E-02 0.829E-01
-.637E+01 -.171E+02 -.754E+03 0.636E+01 0.172E+02 0.753E+03 0.546E-02 -.896E-01 0.467E+00 -.706E-03 0.212E-02 0.826E-01
-.135E+01 -.194E+01 -.789E+03 0.133E+01 0.194E+01 0.788E+03 0.168E-01 0.751E-02 0.371E+00 0.163E-03 0.477E-03 0.823E-01
0.458E+01 -.201E+02 -.773E+03 -.458E+01 0.200E+02 0.773E+03 0.524E-02 0.777E-01 0.243E+00 -.154E-02 0.671E-03 0.821E-01
-.391E+01 0.688E+01 -.785E+03 0.393E+01 -.688E+01 0.785E+03 -.126E-01 0.727E-04 0.377E+00 -.466E-03 -.113E-02 0.820E-01
0.150E+02 0.604E+02 -.241E+04 -.153E+02 -.611E+02 0.241E+04 0.210E+00 0.712E+00 0.196E+01 -.164E-02 -.154E-02 0.253E-01
0.271E+02 0.612E+02 -.261E+04 -.271E+02 -.614E+02 0.261E+04 -.135E-01 0.173E+00 0.976E+00 -.239E-03 0.402E-03 0.233E-01
0.708E+02 0.547E+02 -.251E+04 -.713E+02 -.556E+02 0.250E+04 0.466E+00 0.816E+00 0.220E+01 -.612E-03 -.360E-03 0.244E-01
-.134E+02 0.675E+02 -.259E+04 0.135E+02 -.676E+02 0.259E+04 -.273E-01 0.588E-01 0.911E+00 -.595E-03 -.748E-03 0.236E-01
0.233E+02 -.838E+02 -.246E+04 -.229E+02 0.847E+02 0.246E+04 -.348E+00 -.816E+00 0.216E+01 -.177E-02 -.135E-03 0.249E-01
0.107E+02 -.241E+02 -.263E+04 -.107E+02 0.242E+02 0.263E+04 0.597E-01 -.640E-01 0.872E+00 -.501E-03 -.182E-03 0.233E-01
0.516E+02 -.276E+02 -.257E+04 -.520E+02 0.278E+02 0.257E+04 0.368E+00 -.234E+00 0.117E+01 0.747E-03 -.466E-03 0.250E-01
0.839E+01 0.860E+01 -.264E+04 -.840E+01 -.856E+01 0.264E+04 0.136E-01 -.393E-01 0.967E+00 0.718E-03 0.771E-03 0.238E-01
0.131E+02 0.180E+02 -.264E+04 -.131E+02 -.181E+02 0.264E+04 0.428E-01 0.111E+00 0.964E+00 0.624E-03 0.102E-02 0.235E-01
-.130E+01 0.122E+02 -.262E+04 0.121E+01 -.123E+02 0.262E+04 0.102E+00 0.854E-02 0.972E+00 0.170E-02 -.384E-03 0.242E-01
-.274E+02 0.192E+02 -.263E+04 0.273E+02 -.193E+02 0.263E+04 0.267E-01 0.444E-01 0.934E+00 0.215E-03 -.195E-03 0.236E-01
-.815E+02 0.244E+02 -.252E+04 0.818E+02 -.246E+02 0.252E+04 -.274E+00 0.192E+00 0.750E+00 0.544E-03 -.143E-02 0.255E-01
-.128E+02 -.229E+02 -.264E+04 0.129E+02 0.230E+02 0.263E+04 -.297E-01 -.232E-01 0.925E+00 0.294E-03 0.170E-02 0.246E-01
-.440E+02 -.859E+02 -.246E+04 0.444E+02 0.863E+02 0.246E+04 -.355E+00 -.247E+00 0.306E-01 -.551E-03 0.665E-03 0.273E-01
-.586E+01 -.519E+02 -.262E+04 0.591E+01 0.520E+02 0.262E+04 -.517E-01 -.100E+00 0.896E+00 -.513E-03 0.808E-03 0.241E-01
-.366E+02 -.291E+02 -.261E+04 0.366E+02 0.291E+02 0.261E+04 -.242E-01 -.231E-01 0.907E+00 0.162E-02 0.101E-03 0.252E-01
-.516E+02 0.663E+02 -.280E+03 0.553E+02 -.726E+02 0.281E+03 -.367E+01 0.663E+01 -.138E+01 -.215E-04 -.188E-04 -.237E-02
-.506E+02 -.604E+02 -.265E+03 0.549E+02 0.655E+02 0.260E+03 -.372E+01 -.474E+01 0.469E+01 -.224E-04 0.392E-04 -.197E-02
-.348E+02 0.286E+02 -.318E+03 0.415E+02 -.319E+02 0.321E+03 -.681E+01 0.334E+01 -.280E+01 -.304E-03 0.967E-04 -.247E-02
0.196E+02 -.914E+02 -.332E+03 -.200E+02 0.991E+02 0.335E+03 0.270E+00 -.772E+01 -.274E+01 -.841E-04 -.163E-03 -.243E-02
-.246E+02 -.887E+02 -.173E+04 -.101E+02 0.968E+02 0.174E+04 0.342E+02 -.859E+01 -.130E+02 -.397E-03 -.204E-03 -.142E-01
0.162E+03 -.557E+01 -.182E+04 -.194E+03 -.166E+02 0.180E+04 0.319E+02 0.223E+02 0.226E+02 -.524E-03 0.177E-03 -.147E-01
-.195E+03 0.273E+03 -.158E+04 0.217E+03 -.313E+03 0.157E+04 -.216E+02 0.399E+02 0.149E+02 0.198E-04 -.114E-03 -.139E-01
0.268E+03 -.136E+01 -.162E+04 -.318E+03 0.139E+01 0.162E+04 0.495E+02 0.103E+00 0.545E+00 -.366E-03 0.831E-04 -.140E-01
-.168E+03 -.169E+03 -.169E+04 0.171E+03 0.174E+03 0.170E+04 -.297E+01 -.577E+01 -.505E+01 -.155E-03 -.684E-04 -.137E-01
-----------------------------------------------------------------------------------------------
-.771E+02 -.459E+02 -.217E+02 0.568E-13 0.000E+00 0.659E-11 0.771E+02 0.459E+02 0.183E+02 -.177E-02 -.432E-04 0.340E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00206 6.36588 0.01921 0.001270 -0.001740 -0.009133
9.61874 8.76640 0.01633 0.000471 -0.001683 -0.003355
8.23229 6.36667 0.01769 0.001014 -0.000331 -0.008763
6.84442 8.76692 0.02541 0.000291 -0.002700 -0.007434
12.38740 3.96447 0.02027 0.003148 -0.001171 -0.008548
11.00379 1.56223 0.03052 0.000931 -0.000893 0.000016
9.61781 3.96423 0.02116 0.001259 -0.001684 -0.010310
2.68864 1.56551 0.02148 0.001247 0.000437 -0.002204
15.16024 8.76622 0.03072 0.002914 -0.001171 -0.005865
13.77216 6.36742 0.01625 0.002504 -0.001723 -0.003953
12.38741 8.76578 0.02305 0.002965 -0.002021 -0.000928
5.45901 6.36634 0.01536 0.002683 0.001075 -0.007719
8.23099 1.56246 0.02621 0.001860 -0.001201 -0.004754
6.84658 3.96360 0.01931 0.001431 -0.000921 -0.014069
5.46003 1.56306 0.02519 0.000653 -0.001439 -0.006499
4.07337 3.96409 0.01516 -0.000019 0.000143 -0.010597
12.38797 7.16100 2.31702 0.002938 -0.000555 -0.006104
11.00388 4.75760 2.31533 0.003592 0.000135 -0.015970
9.61869 7.16391 2.31292 0.005282 -0.003374 -0.015893
13.77425 4.76030 2.30749 0.003338 -0.001324 -0.007735
11.00373 9.56097 2.32301 0.003547 0.004300 -0.007961
4.07744 2.36205 2.31833 0.003908 0.003966 -0.000236
8.23444 9.56584 2.31354 -0.002850 0.007050 -0.015275
12.39275 2.35878 2.32243 -0.003421 0.001809 -0.004594
8.23179 4.76029 2.31012 -0.002383 -0.003054 -0.018561
6.84379 7.16117 2.31265 -0.001207 -0.004338 -0.014862
5.45867 4.75937 2.30577 -0.002438 -0.001870 -0.018923
15.16024 7.15913 2.31613 -0.000673 0.000583 -0.006984
9.61871 2.35632 2.32111 -0.003031 0.003112 -0.005448
13.77365 9.56063 2.32597 0.001297 -0.000157 -0.004380
6.84605 2.35933 2.32066 0.000446 0.001068 -0.013201
16.54720 9.55537 2.33377 -0.001901 0.004848 -0.008275
5.46085 3.15254 4.57111 -0.001087 -0.006148 -0.017905
4.06909 5.55340 4.55347 -0.008679 0.000595 -0.008155
2.68462 3.15289 4.57413 -0.005822 -0.002161 -0.015083
12.38434 5.55118 4.56737 0.003234 0.001935 -0.011191
6.84648 0.75656 4.58581 -0.001854 -0.004829 -0.010123
11.00240 7.95760 4.57912 0.003250 0.000972 -0.011331
4.07304 0.75859 4.58093 0.002678 0.005372 -0.010357
13.77378 7.96190 4.57620 0.001949 0.003620 -0.005965
9.62236 5.55301 4.56201 0.005875 0.005572 -0.047323
8.23874 3.15180 4.56905 -0.006242 -0.009059 -0.041211
6.84519 5.55479 4.55301 -0.009383 0.010309 -0.042032
11.00553 3.14688 4.57708 0.017537 -0.011470 -0.037011
8.23118 7.97345 4.55798 -0.001875 0.027709 -0.048873
1.30036 0.75518 4.58494 -0.004106 0.006918 -0.007449
5.45947 7.95153 4.58801 -0.000421 0.006828 -0.016826
9.61821 0.75285 4.58949 0.001471 0.002097 -0.010461
6.84457 3.93836 6.83429 -0.031506 -0.013580 -0.106222
5.45623 1.54443 6.88363 -0.006512 -0.018467 -0.008067
4.05427 3.94030 6.83981 -0.022132 -0.009697 -0.018925
8.23125 1.54851 6.88661 0.003318 -0.008878 -0.026096
5.45463 6.35061 6.84314 -0.012917 0.022300 -0.024075
15.15403 8.75412 6.89078 -0.002939 0.003883 -0.010761
13.75393 6.35949 6.84147 -0.006499 -0.001413 -0.003299
12.38454 8.75599 6.88502 -0.003114 0.000142 -0.010108
2.68029 1.54559 6.88323 0.001063 0.000630 -0.013842
12.37877 3.95024 6.87568 0.015581 0.001938 -0.009358
10.99888 1.54892 6.88991 0.007332 -0.005258 -0.014955
9.62714 3.94602 6.85971 0.043455 0.001740 -0.107894
9.61635 8.75736 6.87830 0.006081 0.014557 -0.012952
8.24578 6.37946 6.80622 0.040207 0.080059 -0.152863
6.84641 8.75681 6.88294 -0.003915 0.011266 -0.012134
11.00097 6.35402 6.87459 0.002634 0.002440 -0.010098
8.22453 4.02289 9.49260 0.087023 0.289150 -0.907432
8.21626 5.45711 8.71071 0.592808 0.320991 -0.446150
5.55126 4.87935 9.58022 -0.087157 0.035819 0.001076
4.70534 6.17936 9.56668 -0.134356 -0.042588 0.050975
7.72677 4.86862 9.32486 -0.549602 -0.407385 0.694720
4.71395 5.26177 9.23065 0.232083 0.146518 0.226019
8.49342 3.23263 11.02018 0.294581 -0.032065 0.734556
6.40946 4.42511 11.52068 -0.427889 0.132124 0.677185
7.85609 4.44377 11.55649 -0.065217 -0.557659 0.120509
-----------------------------------------------------------------------------------
total drift: -0.000292 0.000016 0.010003
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.6686548230 eV
energy without entropy= -454.6669878494 energy(sigma->0) = -454.66809917
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.792
5 0.375 0.214 7.202 7.792
6 0.376 0.214 7.203 7.793
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.202 7.792
10 0.375 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
14 0.375 0.214 7.203 7.791
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.274 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.838
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 0.366 0.274 7.198 7.837
26 0.365 0.273 7.198 7.837
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.197 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.837
32 0.366 0.273 7.196 7.835
33 0.366 0.276 7.194 7.836
34 0.366 0.274 7.199 7.840
35 0.366 0.275 7.194 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 7.199 7.835
39 0.365 0.273 7.198 7.836
40 0.365 0.273 7.197 7.836
41 0.367 0.274 7.199 7.839
42 0.366 0.274 7.198 7.838
43 0.367 0.275 7.199 7.841
44 0.366 0.274 7.198 7.838
45 0.366 0.274 7.202 7.842
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.193 7.833
48 0.365 0.273 7.198 7.836
49 0.368 0.215 7.218 7.802
50 0.375 0.213 7.205 7.793
51 0.367 0.213 7.211 7.790
52 0.375 0.214 7.203 7.793
53 0.365 0.216 7.209 7.790
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.208 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.792
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.377 0.217 7.213 7.807
61 0.376 0.216 7.201 7.793
62 0.386 0.228 7.224 7.838
63 0.375 0.214 7.204 7.793
64 0.375 0.216 7.203 7.794
65 1.144 0.688 0.368 2.200
66 1.179 0.709 0.356 2.244
67 1.154 0.634 0.347 2.134
68 1.175 0.626 0.350 2.151
69 0.149 0.641 0.000 0.790
70 0.148 0.638 0.000 0.786
71 0.154 0.626 0.000 0.780
72 0.154 0.626 0.000 0.780
73 0.523 0.692 0.107 1.323
--------------------------------------------------
tot 29.47 21.50 462.40 513.38
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): 6046.855
User time (sec): 4754.656
System time (sec): 1292.200
Elapsed time (sec): 6060.529
Maximum memory used (kb): 218180.
Average memory used (kb): N/A
Minor page faults: 163604
Major page faults: 0
Voluntary context switches: 4092