iterations/neb1_max2_image04_iter26_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 12:54:00
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 11 2.77 7 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.80 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 3 2.77 8 2.77 2 2.77 23 2.79 26 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.80
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 17 2.80 21 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 16 2.77 3 2.77 10 2.77 14 2.77 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- 36 2.76 41 2.76 20 2.77 25 2.77 29 2.77 24 2.77 17 2.77 44 2.78
19 2.78 5 2.80 7 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 41 2.77 17 2.77 38 2.77 23 2.77 26 2.77 25 2.77
18 2.78 1 2.80 3 2.80 2 2.80
20 0.994 0.496 0.079- 34 2.75 36 2.77 28 2.77 18 2.77 24 2.77 27 2.77 17 2.77 22 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 38 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 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.81
23 0.245 0.996 0.080- 45 2.76 24 2.77 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 22 2.77 20 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 2.76 41 2.76 18 2.77 31 2.77 27 2.77 42 2.77 26 2.77 19 2.77
29 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.76 45 2.76 32 2.77 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.79 3 2.80 12 2.80
27 0.245 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 31 2.77 26 2.77 25 2.77
33 2.78 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 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 32 2.77 31 2.77 24 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 17 2.77 48 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 30 2.77 21 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.81
32 0.995 0.995 0.080- 46 2.76 26 2.77 48 2.77 47 2.77 28 2.77 29 2.77 30 2.77 23 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 49 2.77 35 2.78
27 2.78 42 2.78 51 2.78 50 2.82
34 0.078 0.578 0.157- 20 2.75 28 2.75 27 2.76 35 2.77 47 2.77 36 2.77 33 2.77 43 2.78
40 2.78 53 2.79 51 2.80 55 2.80
35 0.078 0.328 0.157- 24 2.76 51 2.76 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 2.77
38 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.079 0.158- 30 2.77 40 2.77 33 2.77 21 2.77 42 2.77 48 2.77 38 2.77 39 2.77
31 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 45 2.77 19 2.77 40 2.77 41 2.77 37 2.77 39 2.77
36 2.77 64 2.80 61 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.76 21 2.77 35 2.77 33 2.77 23 2.77 46 2.77 22 2.77 37 2.77
38 2.77 50 2.80 61 2.80 57 2.80
40 0.828 0.829 0.158- 30 2.76 48 2.77 37 2.77 17 2.77 28 2.77 38 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.578 0.157- 18 2.76 36 2.76 25 2.76 19 2.77 42 2.77 38 2.77 62 2.77 43 2.77
44 2.78 45 2.79 64 2.81 60 2.81
42 0.579 0.328 0.157- 29 2.76 31 2.76 44 2.77 48 2.77 41 2.77 37 2.77 25 2.77 33 2.78
43 2.78 49 2.78 60 2.80 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 27 2.76 47 2.77 33 2.77 41 2.77 34 2.78 42 2.78
45 2.78 62 2.79 53 2.80 49 2.80
44 0.829 0.328 0.158- 46 2.76 24 2.76 29 2.76 42 2.77 35 2.77 48 2.77 36 2.77 41 2.78
18 2.78 58 2.79 60 2.79 59 2.81
45 0.327 0.830 0.157- 23 2.76 46 2.76 19 2.76 39 2.76 26 2.76 38 2.77 47 2.77 62 2.77
43 2.78 41 2.79 61 2.81 63 2.81
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 2.80 63 2.80 59 2.81
47 0.078 0.828 0.158- 32 2.77 43 2.77 53 2.77 34 2.77 45 2.77 40 2.77 48 2.77 46 2.78
28 2.78 26 2.78 63 2.80 54 2.81
48 0.828 0.078 0.158- 32 2.77 40 2.77 44 2.77 42 2.77 46 2.77 30 2.77 37 2.77 47 2.77
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 50 2.77 60 2.77 33 2.77 42 2.78 53 2.78 51 2.79 43 2.80
62 2.80
50 0.412 0.161 0.237- 61 2.76 56 2.76 49 2.77 52 2.77 51 2.78 57 2.78 37 2.80 39 2.80
33 2.82
51 0.160 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 2.77 48 2.80 37 2.80
42 2.82
53 0.161 0.661 0.236- 47 2.77 54 2.78 63 2.78 49 2.78 51 2.79 55 2.79 62 2.79 34 2.79
43 2.80
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 54 2.77 40 2.77 36 2.77 58 2.77 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 2.80 39 2.80
35 2.81
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 60 2.76 52 2.77 57 2.77 58 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 59 2.76 52 2.77 64 2.77 49 2.77 62 2.79 44 2.79 42 2.80
41 2.81
61 0.411 0.912 0.237- 62 2.75 50 2.76 57 2.77 56 2.77 63 2.77 64 2.77 38 2.80 39 2.80
45 2.81
62 0.412 0.663 0.235- 66 2.18 61 2.75 64 2.76 63 2.77 41 2.77 45 2.77 60 2.79 53 2.79
43 2.79 49 2.80
63 0.162 0.912 0.237- 57 2.76 62 2.77 61 2.77 59 2.77 54 2.78 53 2.78 47 2.80 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 56 2.77 61 2.77 60 2.77 38 2.80 41 2.81
36 2.81
65 0.561 0.382 0.335- 71 1.05 69 1.57 73 1.88 66 2.02
66 0.461 0.569 0.303- 69 1.05 65 2.02 62 2.18
67 0.247 0.509 0.329- 70 0.99 68 1.55
68 0.103 0.643 0.329- 70 0.98 67 1.55
69 0.423 0.524 0.327- 66 1.05 65 1.57
70 0.150 0.547 0.318- 68 0.98 67 0.99
71 0.599 0.342 0.368- 65 1.05
72 0.342 0.466 0.397-
73 0.469 0.474 0.389- 65 1.88
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660838200 0.663012120 0.000674010
0.411077190 0.913035780 0.000551680
0.410980230 0.663115210 0.000626320
0.160809490 0.913087610 0.000879740
0.910842000 0.412908860 0.000717720
0.911164510 0.162726720 0.001047860
0.661055500 0.412896620 0.000744870
0.160991020 0.163071470 0.000719020
0.910890300 0.913015020 0.001056000
0.910621180 0.663164360 0.000559810
0.660817000 0.912974720 0.000791470
0.160859070 0.663056890 0.000532020
0.661041810 0.162735990 0.000905270
0.411133400 0.412816840 0.000680480
0.411080610 0.162795750 0.000869790
0.160986980 0.412858790 0.000545100
0.744430960 0.745838400 0.079755100
0.744730020 0.495527050 0.079732450
0.494449740 0.746174320 0.079636790
0.994499170 0.495802180 0.079440190
0.494596830 0.995777040 0.079966230
0.244782800 0.245953920 0.079809210
0.244599680 0.996315560 0.079642220
0.995050130 0.245616370 0.079938040
0.494622910 0.495795700 0.079548540
0.244381870 0.745874310 0.079609760
0.244537540 0.495689040 0.079380470
0.994595160 0.745638650 0.079721420
0.744932440 0.245376810 0.079891520
0.744450110 0.995754930 0.080063290
0.494614340 0.245706110 0.079893300
0.994924880 0.995197450 0.080332230
0.328379390 0.328429050 0.157379530
0.077869210 0.578408350 0.156742810
0.077971770 0.328397450 0.157462690
0.827947330 0.578150350 0.157231410
0.578114740 0.078813950 0.157855660
0.578008700 0.828753260 0.157638280
0.327890640 0.078995090 0.157689310
0.827753570 0.829221500 0.157518620
0.578557260 0.578452220 0.157168040
0.579064340 0.328278840 0.157313050
0.328190100 0.578647070 0.156835400
0.828725800 0.327795920 0.157595400
0.327443540 0.829997650 0.157071780
0.077996720 0.078656230 0.157824520
0.078363320 0.828132130 0.157958280
0.828357150 0.078416850 0.157981580
0.412578550 0.410250930 0.235553350
0.411701600 0.160927650 0.236949410
0.160471980 0.410428340 0.235490960
0.661775250 0.161302210 0.237069390
0.161395850 0.661210870 0.235685880
0.910969750 0.911779070 0.237184050
0.909394380 0.662368320 0.235486860
0.661086320 0.911938220 0.236994640
0.161270640 0.160975550 0.236953530
0.910769370 0.411415540 0.236685270
0.911336560 0.161394790 0.237178380
0.662328750 0.411156910 0.236518990
0.411337090 0.912039110 0.236760560
0.411835210 0.663356960 0.235068030
0.161575540 0.911997790 0.236896230
0.661406940 0.661808990 0.236677870
0.561221890 0.381925910 0.334988040
0.460600550 0.569429070 0.303229870
0.246796560 0.508597520 0.329403520
0.103097250 0.643212280 0.329026090
0.422844940 0.523929970 0.326528980
0.150483830 0.546908530 0.317784510
0.599437340 0.341565970 0.367972760
0.341608460 0.465843180 0.396728640
0.468818880 0.473699300 0.389437290
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66083820 0.66301212 0.00067401
0.41107719 0.91303578 0.00055168
0.41098023 0.66311521 0.00062632
0.16080949 0.91308761 0.00087974
0.91084200 0.41290886 0.00071772
0.91116451 0.16272672 0.00104786
0.66105550 0.41289662 0.00074487
0.16099102 0.16307147 0.00071902
0.91089030 0.91301502 0.00105600
0.91062118 0.66316436 0.00055981
0.66081700 0.91297472 0.00079147
0.16085907 0.66305689 0.00053202
0.66104181 0.16273599 0.00090527
0.41113340 0.41281684 0.00068048
0.41108061 0.16279575 0.00086979
0.16098698 0.41285879 0.00054510
0.74443096 0.74583840 0.07975510
0.74473002 0.49552705 0.07973245
0.49444974 0.74617432 0.07963679
0.99449917 0.49580218 0.07944019
0.49459683 0.99577704 0.07996623
0.24478280 0.24595392 0.07980921
0.24459968 0.99631556 0.07964222
0.99505013 0.24561637 0.07993804
0.49462291 0.49579570 0.07954854
0.24438187 0.74587431 0.07960976
0.24453754 0.49568904 0.07938047
0.99459516 0.74563865 0.07972142
0.74493244 0.24537681 0.07989152
0.74445011 0.99575493 0.08006329
0.49461434 0.24570611 0.07989330
0.99492488 0.99519745 0.08033223
0.32837939 0.32842905 0.15737953
0.07786921 0.57840835 0.15674281
0.07797177 0.32839745 0.15746269
0.82794733 0.57815035 0.15723141
0.57811474 0.07881395 0.15785566
0.57800870 0.82875326 0.15763828
0.32789064 0.07899509 0.15768931
0.82775357 0.82922150 0.15751862
0.57855726 0.57845222 0.15716804
0.57906434 0.32827884 0.15731305
0.32819010 0.57864707 0.15683540
0.82872580 0.32779592 0.15759540
0.32744354 0.82999765 0.15707178
0.07799672 0.07865623 0.15782452
0.07836332 0.82813213 0.15795828
0.82835715 0.07841685 0.15798158
0.41257855 0.41025093 0.23555335
0.41170160 0.16092765 0.23694941
0.16047198 0.41042834 0.23549096
0.66177525 0.16130221 0.23706939
0.16139585 0.66121087 0.23568588
0.91096975 0.91177907 0.23718405
0.90939438 0.66236832 0.23548686
0.66108632 0.91193822 0.23699464
0.16127064 0.16097555 0.23695353
0.91076937 0.41141554 0.23668527
0.91133656 0.16139479 0.23717838
0.66232875 0.41115691 0.23651899
0.41133709 0.91203911 0.23676056
0.41183521 0.66335696 0.23506803
0.16157554 0.91199779 0.23689623
0.66140694 0.66180899 0.23667787
0.56122189 0.38192591 0.33498804
0.46060055 0.56942907 0.30322987
0.24679656 0.50859752 0.32940352
0.10309725 0.64321228 0.32902609
0.42284494 0.52392997 0.32652898
0.15048383 0.54690853 0.31778451
0.59943734 0.34156597 0.36797276
0.34160846 0.46584318 0.39672864
0.46881888 0.47369930 0.38943729
position of ions in cartesian coordinates (Angst):
11.00202025 6.36593495 0.01958162
9.61893861 8.76654620 0.01602763
8.23244167 6.36692477 0.01819611
6.84453324 8.76704385 0.02555857
12.38735242 3.96455942 0.02085150
11.00405610 1.56242651 0.03044286
9.61792689 3.96444189 0.02164027
2.68886956 1.56573664 0.02088927
15.16020096 8.76634688 0.03067935
13.77218284 6.36739669 0.01626383
12.38744016 8.76595993 0.02299411
5.45905036 6.36636481 0.01545646
8.23102240 1.56251552 0.02630028
6.84662358 3.96367588 0.01976959
5.46005912 1.56308931 0.02526950
4.07350806 3.96407867 0.01583647
12.38794800 7.16119449 2.31707804
11.00367542 4.75782097 2.31642000
9.61829364 7.16441983 2.31364085
13.77436591 4.76046264 2.30792914
11.00358438 9.56098942 2.32321187
4.07731519 2.36153550 2.31865006
8.23487651 9.56616004 2.31379860
12.39358204 2.35829450 2.32239289
8.23225242 4.76040042 2.31107697
6.84415335 7.16153928 2.31285556
5.45898994 4.75937632 2.30619413
15.16038589 7.15927658 2.31609955
9.61922451 2.35599435 2.32104137
13.77355987 9.56077713 2.32603170
6.84579850 2.35915614 2.32109308
16.54745797 9.55542446 2.33384506
5.46133882 3.15342345 4.57225497
4.06970530 5.55360878 4.55375672
2.68491968 3.15312004 4.57467097
12.38431538 5.55113158 4.56795173
6.84640080 0.75673500 4.58608770
11.00247553 7.95730453 4.57977229
4.07319564 0.75847423 4.58125483
13.77396732 7.96180035 4.57629587
9.62102629 5.55403000 4.56611068
8.23982484 3.15198121 4.57032357
6.84631104 5.55590086 4.55644669
11.00511916 3.14734443 4.57852652
8.23138314 7.96925258 4.56331409
1.30076856 0.75522065 4.58518301
5.45951451 7.95134072 4.58906906
9.61861180 0.75292223 4.58974598
6.84842182 3.93903920 6.84339301
5.45658826 1.54515268 6.88395193
4.05432523 3.94074261 6.84158043
8.23120589 1.54874903 6.88743763
5.45476827 6.34864018 6.84724333
15.15423038 8.75447986 6.89076878
13.75416862 6.35975348 6.84146132
12.38468030 8.75600794 6.88526597
2.68035105 1.54561259 6.88407162
12.37826904 3.95022125 6.87627802
10.99858012 1.54963794 6.89060406
9.62239930 3.94773800 6.87144719
9.61629511 8.75697664 6.87846538
8.24326088 6.36924594 6.82929330
6.84698500 8.75657990 6.88240692
11.00165633 6.35438305 6.87606303
8.33939720 3.66707550 9.73221061
8.26323280 5.46739390 8.80955917
5.55559297 4.88331756 9.56996684
4.70864332 6.17582607 9.55900158
7.59241822 5.03053264 9.48645452
4.70015860 5.25116211 9.23240657
8.53935476 3.27955807 10.69049629
6.36975642 4.47281021 11.52592397
7.82367548 4.54824103 11.31409267
--------------------------------------------------------------------------------------------------------
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 4612 (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) : 0.4225419E+04 (-0.2538339E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14384.031742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738519
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -404292.39399462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70206963
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00118540
eigenvalues EBANDS = 2477.46676018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.41859288 eV
energy without entropy = 4225.41977828 energy(sigma->0) = 4225.41898801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4328185E+04 (-0.3925364E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14384.031742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738519
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -404292.39399462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70206963
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00034140
eigenvalues EBANDS = -1850.72022610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.76686660 eV
energy without entropy = -102.76720800 energy(sigma->0) = -102.76698040
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3228296E+03 (-0.3023610E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14384.031742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738519
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -404292.39399462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70206963
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00607772
eigenvalues EBANDS = -2173.55556667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.59647084 eV
energy without entropy = -425.60254856 energy(sigma->0) = -425.59849675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10936
total energy-change (2. order) :-0.8639395E+01 (-0.8511396E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14384.031742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005071 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738519
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -404292.39399462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70206963
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00248854
eigenvalues EBANDS = -2182.19137261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.23586597 eV
energy without entropy = -434.23835451 energy(sigma->0) = -434.23669548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.2927870E+00 (-0.2919802E+00)
number of electron 674.0000009 magnetization 69.8375551
augmentation part 188.4547467 magnetization 54.0508627
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14384.031742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98291E+01 rms(broyden)= 0.98287E+01
rms(prec ) = 0.99016E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65738519
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -404292.39399462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.70206963
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00256384
eigenvalues EBANDS = -2182.48423488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.52865293 eV
energy without entropy = -434.53121677 energy(sigma->0) = -434.52950754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9693
total energy-change (2. order) : 0.5268203E+02 (-0.1125513E+02)
number of electron 674.0000010 magnetization 66.8821601
augmentation part 198.8671122 magnetization 49.5002952
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.477907 electrons x Angstroem
Tr[quadrupol] -14373.062604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006682 eV
added-field ion interaction 4.087766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69869E+01 rms(broyden)= 0.69866E+01
rms(prec ) = 0.73659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9693
0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.73339868
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403510.66652982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.53196076
PAW double counting = 51958.32526038 -50249.84712019
entropy T*S EENTRO = 0.00068311
eigenvalues EBANDS = -2832.05990552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.84661839 eV
energy without entropy = -381.84730151 energy(sigma->0) = -381.84684610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10829
total energy-change (2. order) :-0.3059830E+03 (-0.3117847E+02)
number of electron 674.0000009 magnetization 65.2657771
augmentation part 184.6353621 magnetization 47.7936683
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -5.223367 electrons x Angstroem
Tr[quadrupol] -14389.873272
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.798177 eV
added-field ion interaction -91.431447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14359E+02 rms(broyden)= 0.14358E+02
rms(prec ) = 0.18249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6464
1.1354 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1261.42269046
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -404252.62476713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.48732405
PAW double counting = 56206.00448968 -54535.31050143
entropy T*S EENTRO = 0.00674746
eigenvalues EBANDS = -2251.95122851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -687.82961122 eV
energy without entropy = -687.83635868 energy(sigma->0) = -687.83186038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10089
total energy-change (2. order) : 0.1968698E+03 (-0.9172027E+01)
number of electron 674.0000010 magnetization 62.6827305
augmentation part 196.7704471 magnetization 50.4728145
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.216643 electrons x Angstroem
Tr[quadrupol] -14389.046839
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.143744 eV
added-field ion interaction 58.641630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88195E+01 rms(broyden)= 0.88192E+01
rms(prec ) = 0.10048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6521
1.4432 0.3389 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.15020050
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -404010.51695352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.91477368
PAW double counting = 58311.72723051 -56665.71127236
entropy T*S EENTRO = -0.00081154
eigenvalues EBANDS = -2423.65864182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.95984035 eV
energy without entropy = -490.95902881 energy(sigma->0) = -490.95956984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.6364430E+02 (-0.6946961E+01)
number of electron 674.0000009 magnetization 60.6340366
augmentation part 200.4466294 magnetization 50.5762500
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.659802 electrons x Angstroem
Tr[quadrupol] -14369.395237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012736 eV
added-field ion interaction -13.517980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59522E+01 rms(broyden)= 0.59520E+01
rms(prec ) = 0.79580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
1.6597 0.6324 0.3593 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.12159909
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403417.14689214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.39725295
PAW double counting = 60705.97062735 -59085.72064907
entropy T*S EENTRO = -0.00459988
eigenvalues EBANDS = -2859.06851671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.31554420 eV
energy without entropy = -427.31094432 energy(sigma->0) = -427.31401090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10160
total energy-change (2. order) : 0.5658423E+02 (-0.2672695E+01)
number of electron 674.0000010 magnetization 58.5407237
augmentation part 200.9980066 magnetization 41.3753645
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.230575 electrons x Angstroem
Tr[quadrupol] -14388.208830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001555 eV
added-field ion interaction -4.724003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22515E+01 rms(broyden)= 0.22511E+01
rms(prec ) = 0.24017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7089
1.9576 0.5459 0.5459 0.3682 0.1268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92675650
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403883.21563387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.11917559
PAW double counting = 60758.29060637 -59132.78078057
entropy T*S EENTRO = -0.00818248
eigenvalues EBANDS = -2352.19889300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.73131725 eV
energy without entropy = -370.72313477 energy(sigma->0) = -370.72858976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9928
total energy-change (2. order) :-0.6982653E+01 (-0.1582635E+01)
number of electron 674.0000010 magnetization 57.2931652
augmentation part 201.1582593 magnetization 40.2706734
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.512497 electrons x Angstroem
Tr[quadrupol] -14384.232442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007684 eV
added-field ion interaction -13.558184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25917E+01 rms(broyden)= 0.25915E+01
rms(prec ) = 0.28873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.0190 0.5944 0.5944 0.1268 0.3394 0.3394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.08644720
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403801.09414971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.08600934
PAW double counting = 61448.23864590 -59827.81191480
entropy T*S EENTRO = -0.02006875
eigenvalues EBANDS = -2424.33457360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.71397022 eV
energy without entropy = -377.69390147 energy(sigma->0) = -377.70728064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10111
total energy-change (2. order) : 0.2043127E+01 (-0.5420164E+00)
number of electron 674.0000010 magnetization 55.2657330
augmentation part 200.9165973 magnetization 37.9952680
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.266771 electrons x Angstroem
Tr[quadrupol] -14387.544154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002082 eV
added-field ion interaction 3.873697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20474E+01 rms(broyden)= 0.20472E+01
rms(prec ) = 0.26081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
2.1449 0.8542 0.6206 0.6206 0.1264 0.2875 0.2875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.52393000
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403878.74822735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.03341229
PAW double counting = 61581.73705261 -59960.85796916
entropy T*S EENTRO = 0.00277296
eigenvalues EBANDS = -2363.49744892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.67084337 eV
energy without entropy = -375.67361633 energy(sigma->0) = -375.67176769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9941
total energy-change (2. order) :-0.1198969E+01 (-0.1930085E+00)
number of electron 674.0000010 magnetization 53.3342258
augmentation part 200.8087259 magnetization 36.8993117
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.227210 electrons x Angstroem
Tr[quadrupol] -14384.829244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001510 eV
added-field ion interaction 5.332976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11296E+01 rms(broyden)= 0.11295E+01
rms(prec ) = 0.11654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6882
2.0828 0.7748 0.7748 0.5910 0.5910 0.1265 0.2824 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.98378022
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403834.15107308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.92408913
PAW double counting = 61848.37309335 -60230.12724583
entropy T*S EENTRO = 0.00015159
eigenvalues EBANDS = -2405.00824208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86981248 eV
energy without entropy = -376.86996408 energy(sigma->0) = -376.86986302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10236
total energy-change (2. order) :-0.5559706E+01 (-0.1209305E+00)
number of electron 674.0000010 magnetization 51.7389514
augmentation part 200.8826282 magnetization 36.2089584
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.123606 electrons x Angstroem
Tr[quadrupol] -14382.778171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction 2.163629 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15925E+01 rms(broyden)= 0.15924E+01
rms(prec ) = 0.19690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
1.9677 1.0112 1.0112 0.5227 0.5227 0.1265 0.3321 0.2770 0.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.81549710
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403799.47235797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.26183645
PAW double counting = 61785.52761170 -60166.30148491
entropy T*S EENTRO = -0.01256461
eigenvalues EBANDS = -2440.38369018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.42951823 eV
energy without entropy = -382.41695362 energy(sigma->0) = -382.42533002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10260
total energy-change (2. order) :-0.1702544E+01 (-0.7058597E-01)
number of electron 674.0000010 magnetization 48.9761760
augmentation part 200.7145847 magnetization 33.2021008
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.123331 electrons x Angstroem
Tr[quadrupol] -14382.914207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction 1.790846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13803E+01 rms(broyden)= 0.13803E+01
rms(prec ) = 0.17615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.7424 1.7424 0.8173 0.8173 0.5299 0.5299 0.1265 0.2938 0.2938 0.2149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.44271575
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403816.70454629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66771146
PAW double counting = 61669.38835664 -60048.08289265
entropy T*S EENTRO = -0.01092919
eigenvalues EBANDS = -2425.96811188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13206196 eV
energy without entropy = -384.12113277 energy(sigma->0) = -384.12841889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11391
total energy-change (2. order) :-0.4084125E+01 (-0.1749650E+00)
number of electron 674.0000010 magnetization 46.4532155
augmentation part 200.3017203 magnetization 31.3771275
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.257444 electrons x Angstroem
Tr[quadrupol] -14384.417711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001939 eV
added-field ion interaction 2.970158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87337E+00 rms(broyden)= 0.87333E+00
rms(prec ) = 0.96584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
1.9155 1.9155 0.9043 0.8036 0.5550 0.5550 0.1265 0.3092 0.3092 0.2734
0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.62053390
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403867.08527545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.69777881
PAW double counting = 61627.59395495 -60004.58984120
entropy T*S EENTRO = -0.00471358
eigenvalues EBANDS = -2379.58425875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.21618710 eV
energy without entropy = -388.21147352 energy(sigma->0) = -388.21461591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4137712E+01 (-0.9370415E-01)
number of electron 674.0000010 magnetization 42.6844231
augmentation part 200.2166398 magnetization 28.2154441
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.341452 electrons x Angstroem
Tr[quadrupol] -14385.476641
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003411 eV
added-field ion interaction 13.108215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61511E+00 rms(broyden)= 0.61507E+00
rms(prec ) = 0.63358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
2.1010 2.1010 1.0385 0.5641 0.5641 0.5898 0.5898 0.1265 0.3303 0.2773
0.2773 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.75711893
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403885.81875071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.46897847
PAW double counting = 61600.24253962 -59976.78175467
entropy T*S EENTRO = -0.01477250
eigenvalues EBANDS = -2372.34289285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.35389950 eV
energy without entropy = -392.33912700 energy(sigma->0) = -392.34897534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11436
total energy-change (2. order) :-0.4913251E+01 (-0.1142070E+00)
number of electron 674.0000010 magnetization 37.9743965
augmentation part 200.3109454 magnetization 24.9356707
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.351702 electrons x Angstroem
Tr[quadrupol] -14386.058606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003619 eV
added-field ion interaction 18.748414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65292E+00 rms(broyden)= 0.65291E+00
rms(prec ) = 0.71952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
2.3258 2.3258 1.0160 1.0160 0.5611 0.5611 0.6446 0.5267 0.1265 0.2909
0.2909 0.2592 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.39710992
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403886.69517798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94298077
PAW double counting = 61544.08577822 -59920.58631086
entropy T*S EENTRO = -0.02135369
eigenvalues EBANDS = -2378.52581116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.26715058 eV
energy without entropy = -397.24579688 energy(sigma->0) = -397.26003268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.3340946E+01 (-0.1446374E+00)
number of electron 674.0000010 magnetization 34.8345410
augmentation part 200.3475358 magnetization 23.4835257
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.291329 electrons x Angstroem
Tr[quadrupol] -14386.470455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002483 eV
added-field ion interaction 14.660832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68751E+00 rms(broyden)= 0.68750E+00
rms(prec ) = 0.77205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8156
2.8199 2.2915 1.2465 1.2465 0.5714 0.5714 0.5715 0.5715 0.1265 0.3520
0.2950 0.2950 0.2510 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.31066349
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403896.22382372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.91823113
PAW double counting = 61459.48858194 -59835.60981202
entropy T*S EENTRO = -0.01768804
eigenvalues EBANDS = -2366.60988378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.60809680 eV
energy without entropy = -400.59040876 energy(sigma->0) = -400.60220079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.2109231E+01 (-0.6792109E-01)
number of electron 674.0000010 magnetization 32.1618795
augmentation part 200.2481689 magnetization 21.7613569
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.236611 electrons x Angstroem
Tr[quadrupol] -14387.152104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001638 eV
added-field ion interaction 11.907208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66084E+00 rms(broyden)= 0.66083E+00
rms(prec ) = 0.75430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
3.9421 2.0775 1.3428 1.3428 0.5847 0.5847 0.5941 0.5941 0.5506 0.1265
0.2914 0.2914 0.2638 0.2081 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.55788508
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403913.15974055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.50243449
PAW double counting = 61417.39858940 -59793.26489483
entropy T*S EENTRO = -0.01023201
eigenvalues EBANDS = -2347.87700322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.71732743 eV
energy without entropy = -402.70709542 energy(sigma->0) = -402.71391676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11465
total energy-change (2. order) :-0.2142608E+01 (-0.5458134E-01)
number of electron 674.0000010 magnetization 26.9556014
augmentation part 200.1068356 magnetization 17.5135795
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.170811 electrons x Angstroem
Tr[quadrupol] -14387.820380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000854 eV
added-field ion interaction 8.595881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59195E+00 rms(broyden)= 0.59195E+00
rms(prec ) = 0.66618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
5.7594 2.1520 1.3797 1.3797 0.7451 0.6861 0.6861 0.5729 0.5729 0.1265
0.3562 0.2900 0.2900 0.2569 0.2082 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.24734206
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403928.87262723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.83660312
PAW double counting = 61383.62707359 -59759.39132747
entropy T*S EENTRO = -0.01320861
eigenvalues EBANDS = -2329.42942488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.85993521 eV
energy without entropy = -404.84672661 energy(sigma->0) = -404.85553235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12815
total energy-change (2. order) :-0.3410234E+01 (-0.1571887E+00)
number of electron 674.0000010 magnetization 22.0765168
augmentation part 199.9640802 magnetization 14.7844820
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.006304 electrons x Angstroem
Tr[quadrupol] -14388.947844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.279610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57219E+00 rms(broyden)= 0.57217E+00
rms(prec ) = 0.60100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0369
6.9969 2.2836 1.4887 1.4887 0.7461 0.7461 0.7215 0.5663 0.5663 0.3862
0.1265 0.2877 0.2877 0.2880 0.2511 0.2082 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.93192391
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403946.50842820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12693414
PAW double counting = 61265.27401250 -59640.86242522
entropy T*S EENTRO = -0.02616174
eigenvalues EBANDS = -2304.34165853
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.27016894 eV
energy without entropy = -408.24400719 energy(sigma->0) = -408.26144835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12337
total energy-change (2. order) :-0.2248248E+01 (-0.9802203E-01)
number of electron 674.0000010 magnetization 20.7645119
augmentation part 199.9226614 magnetization 15.7693819
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.174615 electrons x Angstroem
Tr[quadrupol] -14390.314206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000892 eV
added-field ion interaction -5.661440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58968E+00 rms(broyden)= 0.58967E+00
rms(prec ) = 0.60834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
6.9998 2.2840 1.4890 1.4890 0.7462 0.7462 0.7212 0.5663 0.5663 0.3860
0.1265 0.2877 0.2877 0.2879 0.2510 0.2082 0.1881 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.98998256
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403960.67959479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.18264964
PAW double counting = 61128.57815978 -59503.91160896
entropy T*S EENTRO = -0.03086973
eigenvalues EBANDS = -2284.78276978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51841708 eV
energy without entropy = -410.48754735 energy(sigma->0) = -410.50812717
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10527
total energy-change (2. order) :-0.8141886E+00 (-0.7853140E-02)
number of electron 674.0000010 magnetization 21.4511053
augmentation part 199.9005856 magnetization 17.1403424
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.218357 electrons x Angstroem
Tr[quadrupol] -14390.747652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001395 eV
added-field ion interaction -5.776677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60384E+00 rms(broyden)= 0.60383E+00
rms(prec ) = 0.62590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
6.8079 2.2644 1.4699 1.4699 0.5824 0.7596 0.7596 0.7119 0.5664 0.5664
0.4018 0.1265 0.3206 0.2912 0.2912 0.2554 0.2554 0.2081 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87424247
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403965.59913491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.42867360
PAW double counting = 61097.64052131 -59472.92296187
entropy T*S EENTRO = -0.02777616
eigenvalues EBANDS = -2279.86180431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.33260565 eV
energy without entropy = -411.30482950 energy(sigma->0) = -411.32334694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10247
total energy-change (2. order) :-0.1347073E+00 (-0.1476224E-02)
number of electron 674.0000010 magnetization 23.2341478
augmentation part 199.9128956 magnetization 18.5241272
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.198585 electrons x Angstroem
Tr[quadrupol] -14390.573984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001154 eV
added-field ion interaction -4.661106 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58927E+00 rms(broyden)= 0.58927E+00
rms(prec ) = 0.61211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9657
6.6248 2.2614 1.2930 1.4896 1.4896 0.7866 0.7866 0.6907 0.5660 0.5660
0.3967 0.3967 0.1265 0.3511 0.2895 0.2895 0.2692 0.2448 0.2082 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.99005463
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403962.93493885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28037805
PAW double counting = 61109.26050985 -59484.55191610
entropy T*S EENTRO = -0.03008773
eigenvalues EBANDS = -2283.61694705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.46731300 eV
energy without entropy = -411.43722526 energy(sigma->0) = -411.45728375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) : 0.2014849E-01 (-0.3840044E-02)
number of electron 674.0000010 magnetization 27.1277997
augmentation part 199.9421614 magnetization 21.3390092
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.164704 electrons x Angstroem
Tr[quadrupol] -14390.101219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000794 eV
added-field ion interaction -3.865853 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55846E+00 rms(broyden)= 0.55846E+00
rms(prec ) = 0.58266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0305
6.4502 2.8149 2.2641 1.6225 1.6225 0.8709 0.8709 0.5700 0.5700 0.6594
0.5755 0.5755 0.1265 0.3523 0.2903 0.2903 0.2734 0.2511 0.2082 0.1873
0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78566831
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403954.48327091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.28039190
PAW double counting = 61136.04375374 -59511.43578407
entropy T*S EENTRO = -0.03195341
eigenvalues EBANDS = -2292.74160426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44716451 eV
energy without entropy = -411.41521109 energy(sigma->0) = -411.43651337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13432
total energy-change (2. order) :-0.2290730E+00 (-0.1576942E-01)
number of electron 674.0000010 magnetization 30.5336560
augmentation part 199.9901828 magnetization 22.5294443
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.123141 electrons x Angstroem
Tr[quadrupol] -14389.152050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000444 eV
added-field ion interaction -3.257707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50780E+00 rms(broyden)= 0.50779E+00
rms(prec ) = 0.52380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
6.8597 4.3294 2.2650 1.7156 1.7156 0.9195 0.9195 0.5709 0.5709 0.6645
0.6200 0.6200 0.1265 0.3598 0.3272 0.2899 0.2899 0.2643 0.2478 0.2082
0.1877 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39416389
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403931.28231614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.12196559
PAW double counting = 61194.26967443 -59570.22067008
entropy T*S EENTRO = -0.01900867
eigenvalues EBANDS = -2316.07568073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67623750 eV
energy without entropy = -411.65722883 energy(sigma->0) = -411.66990128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13968
total energy-change (2. order) :-0.7593718E-02 (-0.2103614E-01)
number of electron 674.0000010 magnetization 33.0420733
augmentation part 200.0333155 magnetization 23.6055431
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.114701 electrons x Angstroem
Tr[quadrupol] -14388.491933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -3.034430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54918E+00 rms(broyden)= 0.54917E+00
rms(prec ) = 0.55519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0996
6.7165 5.2279 2.3170 1.6866 1.6866 0.9239 0.9239 0.5721 0.5721 0.6375
0.6375 0.6550 0.1265 0.3533 0.3533 0.2906 0.2906 0.2742 0.2454 0.2081
0.2324 0.1877 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.61750013
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403908.98023608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31392240
PAW double counting = 61234.47177672 -59611.01900144
entropy T*S EENTRO = -0.00765129
eigenvalues EBANDS = -2338.21577586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.68383122 eV
energy without entropy = -411.67617993 energy(sigma->0) = -411.68128079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) : 0.2364794E+00 (-0.3366527E-02)
number of electron 674.0000010 magnetization 26.1982523
augmentation part 200.0409936 magnetization 16.2289049
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.090729 electrons x Angstroem
Tr[quadrupol] -14387.997039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000241 eV
added-field ion interaction -2.400255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64883E+00 rms(broyden)= 0.64883E+00
rms(prec ) = 0.65458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
8.3699 2.0528 2.2607 1.7709 1.7709 1.3058 0.9159 0.9159 0.5714 0.5714
0.7092 0.6255 0.6255 0.4533 0.1265 0.3661 0.2907 0.2907 0.2896 0.2579
0.2463 0.2082 0.1876 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25181902
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403899.55896048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.73844878
PAW double counting = 61254.58045391 -59631.11891428
entropy T*S EENTRO = -0.00185386
eigenvalues EBANDS = -2348.47397913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.44735184 eV
energy without entropy = -411.44549798 energy(sigma->0) = -411.44673388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13093
total energy-change (2. order) :-0.8593571E+00 (-0.1813420E-01)
number of electron 674.0000010 magnetization 19.4779769
augmentation part 200.0254414 magnetization 11.4246341
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.209537 electrons x Angstroem
Tr[quadrupol] -14389.547658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001284 eV
added-field ion interaction -4.918146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47681E+00 rms(broyden)= 0.47680E+00
rms(prec ) = 0.48341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1556
10.6982 1.9782 1.9782 2.1642 1.8598 1.8598 0.9630 0.9630 0.5716 0.5716
0.6925 0.6352 0.6352 0.4538 0.4538 0.1265 0.3451 0.2903 0.2903 0.2884
0.2569 0.2456 0.2082 0.1876 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.73288422
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403923.39449222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.52424434
PAW double counting = 61184.27273254 -59560.78113711
entropy T*S EENTRO = -0.01700335
eigenvalues EBANDS = -2321.77957158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.30670895 eV
energy without entropy = -412.28970560 energy(sigma->0) = -412.30104116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14007
total energy-change (2. order) :-0.1382789E+00 (-0.2345982E-01)
number of electron 674.0000010 magnetization 14.7438791
augmentation part 199.9781934 magnetization 9.9324308
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.332061 electrons x Angstroem
Tr[quadrupol] -14391.156719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003226 eV
added-field ion interaction -7.793982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56755E+00 rms(broyden)= 0.56753E+00
rms(prec ) = 0.57850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
12.9485 2.1553 2.1553 2.0664 1.9896 1.9896 1.0417 1.0417 0.5706 0.5706
0.6580 0.6580 0.6468 0.5301 0.5301 0.1265 0.3557 0.2901 0.2901 0.2937
0.2570 0.2471 0.1876 0.2082 0.2118 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.85510693
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403944.79608626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21788804
PAW double counting = 61128.19848665 -59504.76402108
entropy T*S EENTRO = -0.03042895
eigenvalues EBANDS = -2297.26156739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44498785 eV
energy without entropy = -412.41455890 energy(sigma->0) = -412.43484487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13124
total energy-change (2. order) :-0.7072765E+00 (-0.1542199E-01)
number of electron 674.0000010 magnetization 7.9273242
augmentation part 199.9506225 magnetization 5.2609798
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.406591 electrons x Angstroem
Tr[quadrupol] -14392.148286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004836 eV
added-field ion interaction -9.543310 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58606E+00 rms(broyden)= 0.58605E+00
rms(prec ) = 0.60013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
16.3335 2.1284 2.1284 2.1590 2.1590 1.9677 1.0962 1.0962 0.6843 0.6843
0.5701 0.5701 0.6457 0.5682 0.5682 0.1265 0.3598 0.2902 0.2902 0.3115
0.2684 0.2621 0.2453 0.2082 0.1876 0.1727 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.10416839
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403952.59493482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.43685659
PAW double counting = 61109.39503686 -59486.23394064
entropy T*S EENTRO = -0.01258929
eigenvalues EBANDS = -2287.38249567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.15226436 eV
energy without entropy = -413.13967507 energy(sigma->0) = -413.14806793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12964
total energy-change (2. order) :-0.5225049E+00 (-0.1649295E-01)
number of electron 674.0000010 magnetization 6.0839485
augmentation part 199.9658759 magnetization 5.0119264
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.482211 electrons x Angstroem
Tr[quadrupol] -14393.491816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006803 eV
added-field ion interaction -8.440775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41109E+00 rms(broyden)= 0.41108E+00
rms(prec ) = 0.44480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
16.6032 2.1171 2.1171 2.1731 2.1731 1.9618 1.0949 1.0949 0.6890 0.6890
0.5701 0.5701 0.6509 0.5665 0.5665 0.1265 0.3597 0.2901 0.2901 0.3099
0.2641 0.2641 0.2450 0.2082 0.1876 0.1724 0.1724 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.20473706
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403958.70623382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80733769
PAW double counting = 61087.25468944 -59464.52431407
entropy T*S EENTRO = 0.01794134
eigenvalues EBANDS = -2281.86456115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.67476931 eV
energy without entropy = -413.69271065 energy(sigma->0) = -413.68074975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.3160219E+00 (-0.1458117E-02)
number of electron 674.0000010 magnetization 6.3240087
augmentation part 199.9751917 magnetization 5.3969684
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.499689 electrons x Angstroem
Tr[quadrupol] -14393.769975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007305 eV
added-field ion interaction -7.255839 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33229E+00 rms(broyden)= 0.33229E+00
rms(prec ) = 0.36577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
16.3740 2.1307 2.1307 2.1828 2.1828 1.9362 1.0910 1.0910 0.6905 0.6905
0.5701 0.5701 0.6601 0.5608 0.5608 0.2850 0.2850 0.1265 0.3579 0.2901
0.2901 0.3086 0.2688 0.2594 0.2451 0.2082 0.1876 0.1724 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38917107
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403957.96731754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44838304
PAW double counting = 61087.29491496 -59464.70634061
entropy T*S EENTRO = 0.01447600
eigenvalues EBANDS = -2283.59971236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.99079123 eV
energy without entropy = -414.00526723 energy(sigma->0) = -413.99561656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10485
total energy-change (2. order) :-0.6415295E-01 (-0.2218787E-03)
number of electron 674.0000010 magnetization 7.2117428
augmentation part 199.9796066 magnetization 6.2659721
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.495733 electrons x Angstroem
Tr[quadrupol] -14393.639632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007189 eV
added-field ion interaction -7.198383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32481E+00 rms(broyden)= 0.32481E+00
rms(prec ) = 0.35294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
17.1848 2.2558 2.2558 2.3036 2.3036 1.5752 1.1982 1.1982 0.8789 0.8789
0.6677 0.6677 0.5708 0.5708 0.6688 0.5601 0.5601 0.1265 0.3861 0.3453
0.2905 0.2905 0.2927 0.2633 0.2529 0.2452 0.2082 0.1876 0.1727 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44674245
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403954.95748607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37089059
PAW double counting = 61095.30165373 -59472.75491409
entropy T*S EENTRO = 0.01520404
eigenvalues EBANDS = -2286.61266904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.05494418 eV
energy without entropy = -414.07014822 energy(sigma->0) = -414.06001219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14312
total energy-change (2. order) :-0.5666754E+00 (-0.3813957E-02)
number of electron 674.0000010 magnetization 6.1319377
augmentation part 200.0402716 magnetization 5.2166492
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.442901 electrons x Angstroem
Tr[quadrupol] -14392.506769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005739 eV
added-field ion interaction -6.431227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33997E+00 rms(broyden)= 0.33996E+00
rms(prec ) = 0.36028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
18.4422 2.1707 2.1707 2.3744 2.3744 1.4665 1.4665 1.4203 0.9053 0.9053
0.5701 0.5701 0.6098 0.6098 0.6358 0.5621 0.5621 0.4559 0.1265 0.3501
0.2904 0.2904 0.2973 0.2706 0.2550 0.2461 0.2082 0.2164 0.1876 0.1727
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21534861
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403919.50109631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61256721
PAW double counting = 61155.25115887 -59533.16251055
entropy T*S EENTRO = 0.01716525
eigenvalues EBANDS = -2322.18988685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.62161957 eV
energy without entropy = -414.63878482 energy(sigma->0) = -414.62734132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12781
total energy-change (2. order) :-0.2551553E+00 (-0.1667269E-02)
number of electron 674.0000010 magnetization 3.8003572
augmentation part 200.0829261 magnetization 2.9725801
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.415472 electrons x Angstroem
Tr[quadrupol] -14392.036591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005050 eV
added-field ion interaction -6.032938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26894E+00 rms(broyden)= 0.26894E+00
rms(prec ) = 0.28813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3851
20.3616 2.6725 2.6725 2.0128 2.0128 1.6180 1.6180 1.3351 0.9299 0.9299
0.6704 0.6704 0.5747 0.5747 0.5647 0.5647 0.5724 0.5724 0.1265 0.3633
0.3491 0.2903 0.2903 0.2965 0.2622 0.2552 0.2452 0.2082 0.1876 0.1727
0.1800 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.61432727
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403900.14989680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21108769
PAW double counting = 61177.51264526 -59555.70370167
entropy T*S EENTRO = 0.01361497
eigenvalues EBANDS = -2341.51048581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.87677489 eV
energy without entropy = -414.89038986 energy(sigma->0) = -414.88131321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13148
total energy-change (2. order) :-0.2167950E+00 (-0.2362693E-02)
number of electron 674.0000010 magnetization 2.8579102
augmentation part 200.1236820 magnetization 2.3616856
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.363735 electrons x Angstroem
Tr[quadrupol] -14390.974198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003871 eV
added-field ion interaction -16.134147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16828E+00 rms(broyden)= 0.16827E+00
rms(prec ) = 0.19021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
21.1315 2.9385 2.9385 1.9762 1.9762 1.5664 1.5664 1.4828 0.9257 0.9257
0.7202 0.7202 0.5714 0.5714 0.5642 0.5642 0.5706 0.5706 0.4426 0.1265
0.3658 0.3363 0.2905 0.2905 0.2896 0.2638 0.2538 0.2447 0.2082 0.1876
0.1684 0.1729 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.51429737
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403877.93687954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83709112
PAW double counting = 61196.97835099 -59575.44592502
entropy T*S EENTRO = 0.00307848
eigenvalues EBANDS = -2353.17921750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.09356989 eV
energy without entropy = -415.09664838 energy(sigma->0) = -415.09459606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12289
total energy-change (2. order) :-0.1879423E+00 (-0.1206331E-02)
number of electron 674.0000010 magnetization 2.6619691
augmentation part 200.1343517 magnetization 2.3429829
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.310601 electrons x Angstroem
Tr[quadrupol] -14390.095167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002822 eV
added-field ion interaction -17.484098 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12357E+00 rms(broyden)= 0.12357E+00
rms(prec ) = 0.13813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
21.5115 2.9837 2.9837 1.9695 1.9695 1.8117 1.5237 1.5237 0.9268 0.9268
0.7402 0.7402 0.6613 0.5788 0.5788 0.5712 0.5712 0.5086 0.5086 0.4420
0.1265 0.3524 0.2904 0.2904 0.3061 0.2868 0.2575 0.2511 0.2438 0.2082
0.1876 0.1682 0.1726 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.16539406
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403856.29332843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56748264
PAW double counting = 61210.63593287 -59589.12784331
entropy T*S EENTRO = -0.00021375
eigenvalues EBANDS = -2373.36457049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28151221 eV
energy without entropy = -415.28129846 energy(sigma->0) = -415.28144096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.1776015E+00 (-0.7168948E-03)
number of electron 674.0000010 magnetization 2.1268708
augmentation part 200.1348188 magnetization 1.8352435
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.285978 electrons x Angstroem
Tr[quadrupol] -14389.755478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002393 eV
added-field ion interaction -8.418826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10742E+00 rms(broyden)= 0.10741E+00
rms(prec ) = 0.11289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
22.0560 3.0589 3.0589 2.2031 1.9599 1.9599 1.4993 1.4993 0.9687 0.9687
0.7364 0.7364 0.7267 0.5724 0.5724 0.5875 0.5875 0.6055 0.6055 0.5637
0.1265 0.3608 0.3460 0.2904 0.2904 0.2937 0.2082 0.2665 0.2544 0.2466
0.2414 0.1876 0.1682 0.1726 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.23109610
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403836.18832695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34395582
PAW double counting = 61209.92994702 -59588.25838554
entropy T*S EENTRO = -0.00027152
eigenvalues EBANDS = -2402.65276282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45911370 eV
energy without entropy = -415.45884217 energy(sigma->0) = -415.45902319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11527
total energy-change (2. order) :-0.1662361E+00 (-0.6814397E-03)
number of electron 674.0000010 magnetization 1.6049800
augmentation part 200.1475509 magnetization 1.4141750
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.226984 electrons x Angstroem
Tr[quadrupol] -14388.895707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001507 eV
added-field ion interaction -9.391044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11356E+00 rms(broyden)= 0.11356E+00
rms(prec ) = 0.13014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
22.4003 3.2719 3.2719 2.3550 1.9575 1.9575 1.5256 1.5256 0.9675 0.9675
0.9686 0.6948 0.6948 0.5735 0.5735 0.5722 0.5722 0.6786 0.6020 0.6020
0.1265 0.3686 0.3532 0.2904 0.2904 0.2986 0.2789 0.2622 0.2534 0.2446
0.2082 0.2234 0.1876 0.1681 0.1726 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.25976371
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403814.99881431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11922977
PAW double counting = 61205.32968591 -59583.53507198
entropy T*S EENTRO = -0.00089001
eigenvalues EBANDS = -2422.93488712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62534983 eV
energy without entropy = -415.62445982 energy(sigma->0) = -415.62505316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12094
total energy-change (2. order) :-0.4317461E-01 (-0.8875633E-03)
number of electron 674.0000010 magnetization 1.1155703
augmentation part 200.1634757 magnetization 1.0069311
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.166893 electrons x Angstroem
Tr[quadrupol] -14387.919559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000815 eV
added-field ion interaction -7.402825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90011E-01 rms(broyden)= 0.90009E-01
rms(prec ) = 0.10170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
22.6948 3.5956 3.5956 2.3924 1.9599 1.9599 1.5806 1.5806 1.2265 0.9838
0.9838 0.7079 0.7079 0.7122 0.5714 0.5714 0.5655 0.5655 0.5760 0.5760
0.4538 0.1265 0.3631 0.3422 0.2905 0.2905 0.2937 0.2690 0.2544 0.2473
0.2426 0.2082 0.1876 0.1681 0.1725 0.1718 0.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.24867478
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403788.61667234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99801936
PAW double counting = 61212.82838587 -59591.01686919
entropy T*S EENTRO = -0.00132810
eigenvalues EBANDS = -2451.24436903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66852444 eV
energy without entropy = -415.66719634 energy(sigma->0) = -415.66808174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12432
total energy-change (2. order) :-0.1041352E+00 (-0.1109815E-02)
number of electron 674.0000010 magnetization 0.9044617
augmentation part 200.1784775 magnetization 0.8573428
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.105921 electrons x Angstroem
Tr[quadrupol] -14386.780809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000328 eV
added-field ion interaction -4.698320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63210E-01 rms(broyden)= 0.63205E-01
rms(prec ) = 0.64826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
22.9194 4.7235 2.8122 2.8122 1.9621 1.9621 1.6222 1.5695 1.5695 1.0165
1.0165 0.7056 0.7056 0.5718 0.5718 0.5704 0.5704 0.6248 0.6248 0.6274
0.6274 0.1265 0.3624 0.3624 0.2904 0.2904 0.3192 0.2923 0.2656 0.2082
0.2530 0.2448 0.2424 0.1876 0.1726 0.1718 0.1681 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.95366682
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403758.50958234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81480223
PAW double counting = 61228.34391105 -59606.57009737
entropy T*S EENTRO = -0.00200166
eigenvalues EBANDS = -2483.93899255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77265962 eV
energy without entropy = -415.77065796 energy(sigma->0) = -415.77199240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12390
total energy-change (2. order) :-0.9042919E-01 (-0.1121366E-02)
number of electron 674.0000010 magnetization 0.6668556
augmentation part 200.1930116 magnetization 0.6199876
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.051454 electrons x Angstroem
Tr[quadrupol] -14385.469415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction -2.128800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81632E-01 rms(broyden)= 0.81629E-01
rms(prec ) = 0.95202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
23.0905 5.4182 2.7653 2.7653 1.9626 1.9626 1.8359 1.5742 1.5742 1.0137
1.0137 0.7973 0.7973 0.6694 0.6694 0.5731 0.5731 0.5791 0.5791 0.5416
0.5035 0.5035 0.3929 0.1265 0.3502 0.2904 0.2904 0.3165 0.2933 0.2082
0.2667 0.2540 0.2460 0.2411 0.1876 0.1726 0.1716 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.52343708
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403725.39462042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65056951
PAW double counting = 61247.33481468 -59625.62387310
entropy T*S EENTRO = -0.00207264
eigenvalues EBANDS = -2519.48697812
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86308881 eV
energy without entropy = -415.86101617 energy(sigma->0) = -415.86239793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.3259852E-01 (-0.3008839E-03)
number of electron 674.0000010 magnetization 0.1349517
augmentation part 200.1996284 magnetization 0.1138911
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.038832 electrons x Angstroem
Tr[quadrupol] -14385.050894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -1.490741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61577E-01 rms(broyden)= 0.61577E-01
rms(prec ) = 0.67567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
23.5671 6.5809 2.8313 2.8313 1.9653 1.9653 2.1679 1.6288 1.6288 1.0595
1.0595 0.8974 0.8974 0.6950 0.6950 0.5730 0.5730 0.5742 0.5742 0.5962
0.5542 0.5542 0.4090 0.1265 0.3615 0.3341 0.2904 0.2904 0.3011 0.2900
0.2082 0.2650 0.2535 0.2452 0.2410 0.1876 0.1726 0.1716 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.16152936
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403714.90774112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59212674
PAW double counting = 61246.78410287 -59625.08433623
entropy T*S EENTRO = -0.00177369
eigenvalues EBANDS = -2530.57522947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.89568733 eV
energy without entropy = -415.89391364 energy(sigma->0) = -415.89509610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11633
total energy-change (2. order) :-0.1004666E+00 (-0.5082779E-03)
number of electron 674.0000010 magnetization -0.1102918
augmentation part 200.2017918 magnetization -0.0672742
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.030266 electrons x Angstroem
Tr[quadrupol] -14384.621704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.161902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40510E-01 rms(broyden)= 0.40508E-01
rms(prec ) = 0.42801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
23.8633 7.6025 2.7554 2.7554 2.5374 1.9659 1.9659 1.5647 1.5647 1.1701
1.1701 0.9024 0.9024 0.6838 0.6838 0.5728 0.5728 0.5736 0.5736 0.6323
0.5424 0.5424 0.5120 0.1265 0.3753 0.3528 0.3296 0.2904 0.2904 0.2936
0.2082 0.2715 0.2608 0.2529 0.2455 0.2402 0.1876 0.1726 0.1716 0.1681
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.49038614
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403705.57744514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47942083
PAW double counting = 61240.23464089 -59618.52610907
entropy T*S EENTRO = -0.00151009
eigenvalues EBANDS = -2540.23117167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99615391 eV
energy without entropy = -415.99464382 energy(sigma->0) = -415.99565055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11314
total energy-change (2. order) :-0.6514702E-01 (-0.3420644E-03)
number of electron 674.0000010 magnetization -0.1701628
augmentation part 200.1962076 magnetization -0.1090948
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.029185 electrons x Angstroem
Tr[quadrupol] -14384.303930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -1.120416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36649E-01 rms(broyden)= 0.36648E-01
rms(prec ) = 0.38829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5189
24.1176 8.9518 3.0023 3.0023 2.4169 1.9653 1.9653 1.5477 1.5477 1.3405
1.0477 0.9531 0.9531 0.7537 0.6724 0.6724 0.5731 0.5731 0.5752 0.5752
0.6423 0.5657 0.5657 0.4491 0.1265 0.3701 0.3497 0.2904 0.2904 0.3132
0.2932 0.2082 0.2662 0.2545 0.2487 0.2455 0.2402 0.1876 0.1726 0.1716
0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53187367
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403699.96263103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.41791893
PAW double counting = 61239.05553406 -59617.33654888
entropy T*S EENTRO = -0.00162414
eigenvalues EBANDS = -2545.90145774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06130093 eV
energy without entropy = -416.05967679 energy(sigma->0) = -416.06075955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11438
total energy-change (2. order) :-0.6028163E-01 (-0.2878616E-03)
number of electron 674.0000010 magnetization -0.1761486
augmentation part 200.1868852 magnetization -0.1163112
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.043185 electrons x Angstroem
Tr[quadrupol] -14384.193248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -1.657865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35613E-01 rms(broyden)= 0.35612E-01
rms(prec ) = 0.41434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
24.1749 9.5073 3.1739 3.1739 1.9651 1.9651 2.3012 1.5887 1.5887 1.3775
0.9776 0.9776 0.9807 0.7772 0.7772 0.6782 0.6782 0.5732 0.5732 0.5750
0.5750 0.5452 0.5452 0.5364 0.4237 0.1265 0.3620 0.3444 0.2904 0.2904
0.3098 0.2932 0.2082 0.2661 0.2540 0.2462 0.2462 0.2397 0.1876 0.1726
0.1716 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.99439483
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403699.64516535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.37044120
PAW double counting = 61236.82840125 -59615.08507858
entropy T*S EENTRO = -0.00166784
eigenvalues EBANDS = -2545.71854228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12158256 eV
energy without entropy = -416.11991472 energy(sigma->0) = -416.12102661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.3633300E-01 (-0.1278082E-03)
number of electron 674.0000010 magnetization -0.1102210
augmentation part 200.1819320 magnetization -0.0513821
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.052653 electrons x Angstroem
Tr[quadrupol] -14384.145190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -3.749386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22067E-01 rms(broyden)= 0.22067E-01
rms(prec ) = 0.23951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
24.0943 10.1588 3.3548 3.3548 1.9651 1.9651 2.2047 1.5997 1.5997 1.5438
1.5438 0.9270 0.9270 0.8751 0.8751 0.6751 0.6751 0.5731 0.5731 0.5743
0.5743 0.6161 0.5381 0.5381 0.4900 0.1265 0.3748 0.3551 0.3310 0.2904
0.2904 0.3079 0.2930 0.2082 0.2661 0.2541 0.2458 0.2458 0.2395 0.1876
0.1726 0.1716 0.1681 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90284742
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403702.60137609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.34490602
PAW double counting = 61233.37907817 -59611.62554563
entropy T*S EENTRO = -0.00162678
eigenvalues EBANDS = -2540.69183286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15791556 eV
energy without entropy = -416.15628878 energy(sigma->0) = -416.15737330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11742
total energy-change (2. order) :-0.5121430E-01 (-0.1457118E-03)
number of electron 674.0000010 magnetization 0.0643116
augmentation part 200.1770673 magnetization 0.1021184
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.076502 electrons x Angstroem
Tr[quadrupol] -14384.125318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000171 eV
added-field ion interaction -6.588923 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20266E-01 rms(broyden)= 0.20265E-01
rms(prec ) = 0.25851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
23.9091 9.8364 2.5460 2.5460 1.8925 1.8925 1.8428 1.8428 1.3590 1.3590
0.9257 0.9257 0.7531 0.7531 0.6371 0.6371 0.6495 0.6495 0.5684 0.5684
0.5120 0.4361 0.1237 0.3633 0.3448 0.1877 0.1671 0.1678 0.1719 0.1724
0.2084 0.3265 0.3122 0.2965 0.2912 0.2660 0.2396 0.2542 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.06322024
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403706.45338906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30818169
PAW double counting = 61230.52707838 -59608.77880211
entropy T*S EENTRO = -0.00179591
eigenvalues EBANDS = -2534.00925730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20912986 eV
energy without entropy = -416.20733395 energy(sigma->0) = -416.20853122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11810
total energy-change (2. order) :-0.2588076E-01 (-0.1149445E-03)
number of electron 674.0000010 magnetization 0.1647979
augmentation part 200.1698603 magnetization 0.1582801
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.100249 electrons x Angstroem
Tr[quadrupol] -14384.322452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000294 eV
added-field ion interaction -7.437747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14541E-01 rms(broyden)= 0.14539E-01
rms(prec ) = 0.20026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
23.5928 11.0536 2.6656 2.6656 1.8999 1.8999 1.7242 1.7242 1.4659 1.4659
1.0502 1.0502 0.7674 0.7674 0.6343 0.6343 0.6752 0.6752 0.5724 0.5724
0.5448 0.4491 0.1254 0.3704 0.3559 0.3407 0.3231 0.1876 0.1671 0.1679
0.1719 0.1725 0.3109 0.2086 0.2939 0.2769 0.2661 0.2543 0.2394 0.2462
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.21427394
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403712.90937199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30759439
PAW double counting = 61222.74089574 -59600.94923385
entropy T*S EENTRO = -0.00186884
eigenvalues EBANDS = -2526.77293423
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23501062 eV
energy without entropy = -416.23314178 energy(sigma->0) = -416.23438768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.2809804E-01 (-0.4043049E-04)
number of electron 674.0000010 magnetization 0.1288157
augmentation part 200.1680181 magnetization 0.0966974
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.108183 electrons x Angstroem
Tr[quadrupol] -14384.515388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -4.475874 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12222E-01 rms(broyden)= 0.12221E-01
rms(prec ) = 0.15784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
23.5912 11.5379 2.7973 2.7973 1.8990 1.8990 1.8583 1.6578 1.6578 1.3331
1.0655 1.0655 0.7781 0.7781 0.6259 0.6259 0.7347 0.7347 0.5658 0.5658
0.5464 0.4948 0.4330 0.1250 0.3691 0.3513 0.1670 0.1679 0.1720 0.1725
0.1877 0.3333 0.2086 0.3109 0.2996 0.2920 0.2773 0.2662 0.2543 0.2395
0.2462 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.17609853
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403714.04755932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28830352
PAW double counting = 61222.37257240 -59600.57586122
entropy T*S EENTRO = -0.00184297
eigenvalues EBANDS = -2528.61045380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26310866 eV
energy without entropy = -416.26126569 energy(sigma->0) = -416.26249434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9630
total energy-change (2. order) :-0.1007123E-01 (-0.1310404E-04)
number of electron 674.0000010 magnetization 0.0623336
augmentation part 200.1685422 magnetization 0.0364365
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.111508 electrons x Angstroem
Tr[quadrupol] -14384.622998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -3.282654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73478E-02 rms(broyden)= 0.73474E-02
rms(prec ) = 0.85303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
23.6650 11.7670 2.9271 2.9271 1.9019 1.9019 1.9068 1.6483 1.6483 1.3899
1.0852 1.0852 0.9092 0.7636 0.7636 0.6100 0.6100 0.6579 0.6579 0.5688
0.5688 0.5469 0.4889 0.1260 0.3688 0.3688 0.3345 0.3345 0.3322 0.1672
0.1678 0.1719 0.1725 0.1876 0.2083 0.3079 0.2937 0.2662 0.2607 0.2542
0.2395 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.36929661
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403714.94342425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.28001030
PAW double counting = 61221.50743403 -59599.71281985
entropy T*S EENTRO = -0.00181369
eigenvalues EBANDS = -2528.90749724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27317989 eV
energy without entropy = -416.27136620 energy(sigma->0) = -416.27257533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9295
total energy-change (2. order) :-0.4987139E-02 (-0.8769261E-05)
number of electron 674.0000010 magnetization 0.0418197
augmentation part 200.1699914 magnetization 0.0299067
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.115348 electrons x Angstroem
Tr[quadrupol] -14384.686770
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000389 eV
added-field ion interaction -3.051543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49215E-02 rms(broyden)= 0.49213E-02
rms(prec ) = 0.56669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
23.6379 12.1075 3.4077 2.6502 1.9060 1.9060 1.9923 1.9923 1.5210 1.5210
1.0936 1.0936 1.0416 0.6279 0.6279 0.7624 0.7624 0.7439 0.7439 0.5620
0.5620 0.5693 0.5111 0.1148 0.3817 0.3817 0.3578 0.3578 0.3419 0.1671
0.1679 0.1717 0.1725 0.1876 0.2081 0.3114 0.2950 0.2887 0.2660 0.2558
0.2540 0.2395 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.60038274
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403715.83447229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27438616
PAW double counting = 61220.66916776 -59598.87907578
entropy T*S EENTRO = -0.00178240
eigenvalues EBANDS = -2528.24240743
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27816703 eV
energy without entropy = -416.27638463 energy(sigma->0) = -416.27757290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8325
total energy-change (2. order) :-0.2383030E-02 (-0.4805499E-05)
number of electron 674.0000010 magnetization 0.0085774
augmentation part 200.1706000 magnetization 0.0012549
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.118353 electrons x Angstroem
Tr[quadrupol] -14384.698492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction -3.484177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44885E-02 rms(broyden)= 0.44884E-02
rms(prec ) = 0.54714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3598
17.0246 9.5899 3.0496 2.1402 2.1402 2.5284 2.1112 1.5058 1.5058 0.8723
0.8723 0.6458 0.6458 0.7942 0.7073 0.7073 0.6944 0.5619 0.5619 0.5329
0.0987 0.4199 0.4020 0.3624 0.3441 0.3306 0.1666 0.1680 0.1717 0.1725
0.1877 0.3115 0.2890 0.2831 0.2639 0.2374 0.2498 0.2498 0.2445 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16772752
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403716.52505637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27216110
PAW double counting = 61220.78505979 -59598.99841689
entropy T*S EENTRO = -0.00179121
eigenvalues EBANDS = -2527.11586820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28055006 eV
energy without entropy = -416.27875885 energy(sigma->0) = -416.27995299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7734
total energy-change (2. order) :-0.1119461E-02 (-0.3152748E-05)
number of electron 674.0000010 magnetization 0.0048856
augmentation part 200.1710459 magnetization 0.0056085
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.121505 electrons x Angstroem
Tr[quadrupol] -14384.728268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -3.939494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29062E-02 rms(broyden)= 0.29059E-02
rms(prec ) = 0.34690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3880
17.3089 10.7553 3.0982 2.1331 2.1331 2.5155 2.0725 1.4943 1.4943 1.1266
1.1266 0.6300 0.6300 0.8022 0.7173 0.7173 0.7029 0.6454 0.6454 0.5404
0.4725 0.0973 0.4266 0.3753 0.3575 0.3379 0.1680 0.1665 0.1718 0.1725
0.1877 0.3208 0.3079 0.2885 0.2802 0.2637 0.2375 0.2485 0.2485 0.2437
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.71238861
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403717.71526065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27363779
PAW double counting = 61221.30172644 -59599.52178924
entropy T*S EENTRO = -0.00179893
eigenvalues EBANDS = -2525.46620775
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28166952 eV
energy without entropy = -416.27987059 energy(sigma->0) = -416.28106988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7324
total energy-change (2. order) :-0.1060721E-02 (-0.2282160E-05)
number of electron 674.0000010 magnetization -0.0184848
augmentation part 200.1699092 magnetization -0.0176895
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.123582 electrons x Angstroem
Tr[quadrupol] -14384.736351
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000447 eV
added-field ion interaction -4.375554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19725E-02 rms(broyden)= 0.19721E-02
rms(prec ) = 0.23368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
17.3061 11.0826 3.1720 2.1688 2.1688 2.5221 2.0556 1.6334 1.6334 1.2091
1.2091 0.6433 0.6433 0.8039 0.7365 0.7365 0.6611 0.6611 0.6822 0.5332
0.0973 0.4495 0.4495 0.4268 0.3690 0.3547 0.1680 0.1665 0.1718 0.1725
0.1877 0.3342 0.3158 0.3060 0.2888 0.2786 0.2636 0.2375 0.2485 0.2485
0.2445 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.27631358
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403718.52271887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27551340
PAW double counting = 61221.53405312 -59599.75324706
entropy T*S EENTRO = -0.00180745
eigenvalues EBANDS = -2524.22647116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28273024 eV
energy without entropy = -416.28092279 energy(sigma->0) = -416.28212776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6975
total energy-change (2. order) :-0.7446986E-03 (-0.1681080E-05)
number of electron 674.0000010 magnetization -0.0231077
augmentation part 200.1697765 magnetization -0.0178408
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.125920 electrons x Angstroem
Tr[quadrupol] -14384.751018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -4.834010 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13674E-02 rms(broyden)= 0.13670E-02
rms(prec ) = 0.17091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
17.2719 11.1668 3.1864 2.1260 2.1260 2.5080 2.1134 1.8515 1.8515 1.1482
1.1482 0.8466 0.6435 0.6435 0.7642 0.7642 0.6887 0.6887 0.6540 0.5328
0.5328 0.5268 0.0971 0.4279 0.3838 0.3550 0.3550 0.1680 0.1665 0.1718
0.1725 0.1877 0.3209 0.3102 0.2872 0.2984 0.2763 0.2633 0.2375 0.2483
0.2483 0.2442 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.81784122
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403719.36094696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27643706
PAW double counting = 61221.38464163 -59599.60409088
entropy T*S EENTRO = -0.00181024
eigenvalues EBANDS = -2522.93118097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28347494 eV
energy without entropy = -416.28166470 energy(sigma->0) = -416.28287153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6684
total energy-change (2. order) :-0.3997233E-03 (-0.8387204E-06)
number of electron 674.0000010 magnetization -0.0115927
augmentation part 200.1701614 magnetization -0.0053501
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.127338 electrons x Angstroem
Tr[quadrupol] -14384.731004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -5.648293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12069E-02 rms(broyden)= 0.12065E-02
rms(prec ) = 0.14198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
17.2696 11.4207 3.1511 2.1163 2.1163 2.4897 2.2460 1.9928 1.8002 1.1419
1.0935 1.0935 0.8121 0.8121 0.6312 0.6312 0.6806 0.6806 0.6301 0.6301
0.5545 0.5246 0.4882 0.0969 0.3940 0.3765 0.3584 0.1666 0.1680 0.1725
0.1718 0.1877 0.3321 0.3226 0.3111 0.2898 0.2898 0.2712 0.2633 0.2377
0.2482 0.2482 0.2444 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00354763
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403719.76997617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27610922
PAW double counting = 61221.21327844 -59599.43323796
entropy T*S EENTRO = -0.00180679
eigenvalues EBANDS = -2521.70742324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28387466 eV
energy without entropy = -416.28206788 energy(sigma->0) = -416.28327240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6526
total energy-change (2. order) :-0.2547456E-03 (-0.5488439E-06)
number of electron 674.0000010 magnetization -0.0038310
augmentation part 200.1703453 magnetization -0.0003189
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.127887 electrons x Angstroem
Tr[quadrupol] -14384.721580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction -6.054241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68042E-03 rms(broyden)= 0.67959E-03
rms(prec ) = 0.74033E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
10.9670 7.4207 2.6144 2.6144 2.3284 1.9527 1.9527 1.6208 1.3951 1.3951
0.8937 0.8937 0.5745 0.5745 0.6991 0.6991 0.6534 0.6534 0.5104 0.5104
0.5177 0.0936 0.3927 0.3598 0.1666 0.1680 0.1724 0.1718 0.2101 0.3353
0.3141 0.3020 0.2959 0.2383 0.2517 0.2424 0.2455 0.2682 0.2708 0.2755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.59759483
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403720.02785206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27600136
PAW double counting = 61221.12525304 -59599.34495412
entropy T*S EENTRO = -0.00180741
eigenvalues EBANDS = -2521.04399925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28412941 eV
energy without entropy = -416.28232200 energy(sigma->0) = -416.28352694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5208
total energy-change (2. order) :-0.1278932E-03 (-0.2313584E-06)
number of electron 674.0000010 magnetization 0.0007513
augmentation part 200.1701549 magnetization 0.0020831
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.128505 electrons x Angstroem
Tr[quadrupol] -14384.711520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction -6.466895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50551E-03 rms(broyden)= 0.50443E-03
rms(prec ) = 0.59645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
11.1671 7.1521 2.6163 2.6163 2.3223 1.9676 1.9676 1.8460 1.4079 1.4079
0.8919 0.8919 0.5959 0.5959 0.7422 0.7422 0.7227 0.6558 0.5517 0.5517
0.4793 0.4793 0.0937 0.3811 0.3580 0.1666 0.1682 0.1718 0.1724 0.2055
0.3306 0.3114 0.3013 0.2989 0.2758 0.2690 0.2382 0.2543 0.2528 0.2436
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.18493663
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403720.31084314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27662264
PAW double counting = 61221.05702183 -59599.27619234
entropy T*S EENTRO = -0.00181125
eigenvalues EBANDS = -2520.34962589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28425730 eV
energy without entropy = -416.28244606 energy(sigma->0) = -416.28365355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3910
total energy-change (2. order) :-0.5902781E-04 (-0.9544069E-07)
number of electron 674.0000010 magnetization -0.0016949
augmentation part 200.1701289 magnetization -0.0015541
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.129095 electrons x Angstroem
Tr[quadrupol] -14384.675635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000488 eV
added-field ion interaction -7.266911 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40148E-03 rms(broyden)= 0.40012E-03
rms(prec ) = 0.51169E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
11.2423 7.7069 2.6101 2.6101 2.5087 1.9845 1.9845 1.9029 1.4860 1.4860
0.9943 0.9341 0.9341 0.5983 0.5983 0.7274 0.7274 0.6542 0.5837 0.5837
0.5097 0.5097 0.0847 0.3901 0.3587 0.3587 0.1665 0.1682 0.1718 0.1724
0.2052 0.3304 0.3114 0.3020 0.2939 0.2693 0.2753 0.2538 0.2382 0.2435
0.2476 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.38491589
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403720.40112629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27666027
PAW double counting = 61221.01926216 -59599.23834734
entropy T*S EENTRO = -0.00181050
eigenvalues EBANDS = -2519.45950471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28431633 eV
energy without entropy = -416.28250583 energy(sigma->0) = -416.28371283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4714
total energy-change (2. order) :-0.1336586E-03 (-0.2154925E-06)
number of electron 674.0000010 magnetization -0.0015224
augmentation part 200.1702037 magnetization -0.0011025
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.129686 electrons x Angstroem
Tr[quadrupol] -14384.641472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction -8.074078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37504E-03 rms(broyden)= 0.37361E-03
rms(prec ) = 0.46281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
11.2519 8.0166 2.6305 2.6305 2.4878 1.9819 1.9819 1.8138 1.5102 1.4073
1.4073 0.8889 0.8889 0.5980 0.5980 0.7037 0.7037 0.6796 0.6796 0.5814
0.5814 0.4991 0.4991 0.0846 0.3769 0.3595 0.1665 0.1682 0.1719 0.1724
0.2061 0.3303 0.3115 0.3063 0.2947 0.2857 0.2689 0.2759 0.2372 0.2523
0.2428 0.2459 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57774469
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403720.54547328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27654124
PAW double counting = 61220.89927935 -59599.11802819
entropy T*S EENTRO = -0.00180891
eigenvalues EBANDS = -2518.50833910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28444999 eV
energy without entropy = -416.28264107 energy(sigma->0) = -416.28384702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3049
total energy-change (2. order) :-0.3467451E-04 (-0.5290490E-07)
number of electron 674.0000010 magnetization -0.0014502
augmentation part 200.1701994 magnetization -0.0009214
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.129951 electrons x Angstroem
Tr[quadrupol] -14384.624429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000494 eV
added-field ion interaction -8.478245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19970E-03 rms(broyden)= 0.19700E-03
rms(prec ) = 0.25016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
11.2865 8.2179 2.6387 2.6387 2.5798 2.0299 2.0299 1.8082 1.8082 1.3502
1.3502 0.5983 0.5983 0.9016 0.9016 0.7533 0.7533 0.8014 0.6731 0.5969
0.5969 0.4910 0.4910 0.0810 0.4556 0.3825 0.3586 0.1665 0.1682 0.1718
0.1724 0.2055 0.3297 0.3121 0.3049 0.2925 0.2780 0.2697 0.2651 0.2337
0.2524 0.2431 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.17357515
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403720.61949539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27658853
PAW double counting = 61220.92546932 -59599.14430444
entropy T*S EENTRO = -0.00180756
eigenvalues EBANDS = -2518.03014447
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28448466 eV
energy without entropy = -416.28267710 energy(sigma->0) = -416.28388214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.4419617E-04 (-0.1368001E-06)
number of electron 674.0000010 magnetization -0.0006970
augmentation part 200.1702279 magnetization -0.0001598
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.128386 electrons x Angstroem
Tr[quadrupol] -14384.879551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction -3.396481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14663E-02 rms(broyden)= 0.14659E-02
rms(prec ) = 0.21507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
10.9824 6.3389 2.8216 2.8216 2.5873 1.8469 1.8469 1.2737 1.2737 1.2589
1.1011 0.8626 0.8626 0.8767 0.5671 0.5671 0.5782 0.5782 0.6538 0.6264
0.6091 0.0181 0.4098 0.3890 0.3632 0.1785 0.1713 0.1679 0.1665 0.3262
0.3081 0.3081 0.2967 0.2776 0.2650 0.2572 0.2335 0.2387 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.25535168
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403720.67878153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27657480
PAW double counting = 61220.94039981 -59599.15920730
entropy T*S EENTRO = -0.00180318
eigenvalues EBANDS = -2523.05269735
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28452886 eV
energy without entropy = -416.28272568 energy(sigma->0) = -416.28392780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2658
total energy-change (2. order) :-0.2769804E-05 (-0.1488131E-07)
number of electron 674.0000010 magnetization -0.0006970
augmentation part 200.1702279 magnetization -0.0001598
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.127859 electrons x Angstroem
Tr[quadrupol] -14385.014705
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000478 eV
added-field ion interaction -0.712156 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93968045
Ewald energy TEWEN = 353799.18500089
-Hartree energ DENC = -403720.66200902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27652139
PAW double counting = 61220.94861652 -59599.16749014
entropy T*S EENTRO = -0.00180312
eigenvalues EBANDS = -2525.75368191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.28453163 eV
energy without entropy = -416.28272851 energy(sigma->0) = -416.28393059
--------------------------------------------------------------------------------------------------------
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 -73.8510 2 -73.8415 3 -73.8441 4 -73.8528 5 -73.8517
6 -73.8530 7 -73.8486 8 -73.8541 9 -73.8590 10 -73.8403
11 -73.8517 12 -73.8391 13 -73.8553 14 -73.8497 15 -73.8553
16 -73.8457 17 -74.3635 18 -74.3762 19 -74.3608 20 -74.3644
21 -74.3617 22 -74.3735 23 -74.3572 24 -74.3806 25 -74.3666
26 -74.3636 27 -74.3672 28 -74.3627 29 -74.3745 30 -74.3712
31 -74.3700 32 -74.3755 33 -74.3865 34 -74.3645 35 -74.3907
36 -74.3694 37 -74.3614 38 -74.3551 39 -74.3645 40 -74.3657
41 -74.3676 42 -74.3628 43 -74.3682 44 -74.3636 45 -74.3498
46 -74.3645 47 -74.3899 48 -74.3555 49 -73.8599 50 -73.8332
51 -73.8817 52 -73.8484 53 -73.9082 54 -73.8214 55 -73.8603
56 -73.8513 57 -73.8464 58 -73.8459 59 -73.8479 60 -73.8520
61 -73.8596 62 -73.8966 63 -73.8363 64 -73.8549 65 -39.8741
66 -39.1983 67 -39.4009 68 -39.9395 69 -76.3049 70 -76.2153
71 -76.9885 72 -76.3318 73 -95.2011
E-fermi : -0.1991 XC(G=0): -5.1419 alpha+bet : -5.3849
Fermi energy: -0.1991312310
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5400 1.00000
2 -21.2212 1.00000
3 -20.6756 1.00000
4 -19.5701 1.00000
5 -11.8710 1.00000
6 -9.8000 1.00000
7 -9.4637 1.00000
8 -8.4417 1.00000
9 -8.4272 1.00000
10 -7.9619 1.00000
11 -7.9590 1.00000
12 -7.9568 1.00000
13 -7.9556 1.00000
14 -7.9538 1.00000
15 -7.9498 1.00000
16 -7.3572 1.00000
17 -7.2806 1.00000
18 -7.2302 1.00000
19 -7.0287 1.00000
20 -7.0275 1.00000
21 -7.0243 1.00000
22 -6.8872 1.00000
23 -6.8844 1.00000
24 -6.8843 1.00000
25 -6.8821 1.00000
26 -6.8760 1.00000
27 -6.8678 1.00000
28 -6.8653 1.00000
29 -6.8635 1.00000
30 -6.8612 1.00000
31 -6.6599 1.00000
32 -6.6115 1.00000
33 -6.4239 1.00000
34 -6.4225 1.00000
35 -6.4211 1.00000
36 -6.1408 1.00000
37 -6.1234 1.00000
38 -6.1227 1.00000
39 -6.1193 1.00000
40 -6.1183 1.00000
41 -6.1153 1.00000
42 -6.1133 1.00000
43 -6.1110 1.00000
44 -6.1102 1.00000
45 -6.1087 1.00000
46 -6.1066 1.00000
47 -6.1046 1.00000
48 -6.1033 1.00000
49 -6.1004 1.00000
50 -6.0982 1.00000
51 -6.0191 1.00000
52 -6.0148 1.00000
53 -6.0134 1.00000
54 -5.9577 1.00000
55 -5.9548 1.00000
56 -5.9531 1.00000
57 -5.9508 1.00000
58 -5.9493 1.00000
59 -5.9465 1.00000
60 -5.7925 1.00000
61 -5.7621 1.00000
62 -5.7590 1.00000
63 -5.7561 1.00000
64 -5.7522 1.00000
65 -5.7484 1.00000
66 -5.6377 1.00000
67 -5.6352 1.00000
68 -5.6310 1.00000
69 -5.6294 1.00000
70 -5.6270 1.00000
71 -5.6259 1.00000
72 -5.3464 1.00000
73 -5.2858 1.00000
74 -5.2848 1.00000
75 -5.2822 1.00000
76 -5.2802 1.00000
77 -5.2789 1.00000
78 -5.2581 1.00000
79 -5.1914 1.00000
80 -5.1878 1.00000
81 -5.1518 1.00000
82 -5.1401 1.00000
83 -5.1318 1.00000
84 -5.1213 1.00000
85 -5.1181 1.00000
86 -5.1162 1.00000
87 -5.1007 1.00000
88 -5.0833 1.00000
89 -5.0802 1.00000
90 -5.0773 1.00000
91 -5.0768 1.00000
92 -5.0758 1.00000
93 -5.0519 1.00000
94 -4.7262 1.00000
95 -4.6819 1.00000
96 -4.6773 1.00000
97 -4.6690 1.00000
98 -4.6666 1.00000
99 -4.6632 1.00000
100 -4.6374 1.00000
101 -4.6213 1.00000
102 -4.6174 1.00000
103 -4.6139 1.00000
104 -4.6112 1.00000
105 -4.6093 1.00000
106 -4.6076 1.00000
107 -4.6059 1.00000
108 -4.6047 1.00000
109 -4.6034 1.00000
110 -4.5982 1.00000
111 -4.5886 1.00000
112 -4.5599 1.00000
113 -4.4860 1.00000
114 -4.4791 1.00000
115 -4.4754 1.00000
116 -4.4745 1.00000
117 -4.4710 1.00000
118 -4.4631 1.00000
119 -4.2156 1.00000
120 -4.2100 1.00000
121 -4.1917 1.00000
122 -4.1899 1.00000
123 -4.1839 1.00000
124 -4.1774 1.00000
125 -4.1745 1.00000
126 -4.1706 1.00000
127 -4.1673 1.00000
128 -4.1033 1.00000
129 -4.1019 1.00000
130 -4.0965 1.00000
131 -4.0594 1.00000
132 -4.0398 1.00000
133 -4.0337 1.00000
134 -4.0280 1.00000
135 -4.0249 1.00000
136 -4.0189 1.00000
137 -4.0181 1.00000
138 -3.9413 1.00000
139 -3.8862 1.00000
140 -3.8831 1.00000
141 -3.8820 1.00000
142 -3.8781 1.00000
143 -3.8718 1.00000
144 -3.8696 1.00000
145 -3.8630 1.00000
146 -3.8628 1.00000
147 -3.8004 1.00000
148 -3.7515 1.00000
149 -3.7498 1.00000
150 -3.6551 1.00000
151 -3.6516 1.00000
152 -3.6464 1.00000
153 -3.6462 1.00000
154 -3.6427 1.00000
155 -3.6368 1.00000
156 -3.5581 1.00000
157 -3.5551 1.00000
158 -3.5483 1.00000
159 -3.5076 1.00000
160 -3.4802 1.00000
161 -3.3999 1.00000
162 -3.3964 1.00000
163 -3.3927 1.00000
164 -3.3897 1.00000
165 -3.3866 1.00000
166 -3.3848 1.00000
167 -3.3169 1.00000
168 -3.2906 1.00000
169 -3.2895 1.00000
170 -3.2818 1.00000
171 -3.2771 1.00000
172 -3.2742 1.00000
173 -3.2679 1.00000
174 -3.2377 1.00000
175 -3.2305 1.00000
176 -3.2199 1.00000
177 -3.2151 1.00000
178 -3.2060 1.00000
179 -3.2030 1.00000
180 -3.1992 1.00000
181 -3.1972 1.00000
182 -3.1959 1.00000
183 -3.1920 1.00000
184 -3.1891 1.00000
185 -3.1881 1.00000
186 -3.1863 1.00000
187 -3.1857 1.00000
188 -3.1823 1.00000
189 -3.1783 1.00000
190 -3.1762 1.00000
191 -3.1714 1.00000
192 -3.1687 1.00000
193 -3.1663 1.00000
194 -3.1359 1.00000
195 -3.0789 1.00000
196 -3.0647 1.00000
197 -3.0573 1.00000
198 -3.0523 1.00000
199 -3.0500 1.00000
200 -3.0335 1.00000
201 -3.0210 1.00000
202 -2.9992 1.00000
203 -2.9955 1.00000
204 -2.9863 1.00000
205 -2.9806 1.00000
206 -2.9777 1.00000
207 -2.9313 1.00000
208 -2.9135 1.00000
209 -2.8985 1.00000
210 -2.8947 1.00000
211 -2.8896 1.00000
212 -2.8738 1.00000
213 -2.8683 1.00000
214 -2.8651 1.00000
215 -2.8585 1.00000
216 -2.6778 1.00000
217 -2.6136 1.00000
218 -2.5077 1.00000
219 -2.4943 1.00000
220 -2.4932 1.00000
221 -2.4859 1.00000
222 -2.4834 1.00000
223 -2.4807 1.00000
224 -2.4787 1.00000
225 -2.4311 1.00000
226 -2.4270 1.00000
227 -2.4231 1.00000
228 -2.4222 1.00000
229 -2.4191 1.00000
230 -2.4079 1.00000
231 -2.3695 1.00000
232 -2.3631 1.00000
233 -2.3583 1.00000
234 -2.3059 1.00000
235 -2.2868 1.00000
236 -2.2720 1.00000
237 -2.2226 1.00000
238 -2.2171 1.00000
239 -2.2165 1.00000
240 -2.2123 1.00000
241 -2.2113 1.00000
242 -2.2068 1.00000
243 -2.1351 1.00000
244 -2.1282 1.00000
245 -2.1269 1.00000
246 -2.1183 1.00000
247 -2.0943 1.00000
248 -2.0102 1.00000
249 -1.8467 1.00000
250 -1.8372 1.00000
251 -1.8302 1.00000
252 -1.8266 1.00000
253 -1.8262 1.00000
254 -1.8211 1.00000
255 -1.7861 1.00000
256 -1.7691 1.00000
257 -1.7519 1.00000
258 -1.7481 1.00000
259 -1.7441 1.00000
260 -1.7416 1.00000
261 -1.7402 1.00000
262 -1.7360 1.00000
263 -1.7132 1.00000
264 -1.7125 1.00000
265 -1.7089 1.00000
266 -1.7056 1.00000
267 -1.7039 1.00000
268 -1.6984 1.00000
269 -1.5415 1.00000
270 -1.5372 1.00000
271 -1.5322 1.00000
272 -1.5266 1.00000
273 -1.5257 1.00000
274 -1.5234 1.00000
275 -1.4809 1.00000
276 -1.4683 1.00000
277 -1.4668 1.00000
278 -1.4597 1.00000
279 -1.4529 1.00000
280 -1.4256 1.00000
281 -1.4202 1.00000
282 -1.4124 1.00000
283 -1.4107 1.00000
284 -1.4056 1.00000
285 -1.3903 1.00000
286 -1.3803 1.00000
287 -1.3774 1.00000
288 -1.2783 1.00000
289 -1.2625 1.00000
290 -1.2578 1.00000
291 -1.2543 1.00000
292 -1.2494 1.00000
293 -1.2437 1.00000
294 -1.2380 1.00000
295 -1.1437 1.00000
296 -1.1407 1.00000
297 -1.1373 1.00000
298 -0.9651 1.00000
299 -0.9568 1.00000
300 -0.9344 1.00000
301 -0.7389 1.00000
302 -0.7347 1.00000
303 -0.7315 1.00000
304 -0.7312 1.00000
305 -0.7279 1.00000
306 -0.7267 1.00000
307 -0.6673 1.00000
308 -0.6631 1.00000
309 -0.5887 1.00000
310 -0.5424 1.00000
311 -0.5360 1.00000
312 -0.5317 1.00000
313 -0.5296 1.00000
314 -0.5171 1.00000
315 -0.4822 1.00000
316 -0.4179 1.00000
317 -0.4072 1.00000
318 -0.3853 1.00000
319 -0.3313 1.00060
320 -0.3297 1.00069
321 -0.3283 1.00079
322 -0.2246 0.87506
323 -0.2127 0.72104
324 -0.1683 0.07236
325 -0.1671 0.06219
326 -0.1623 0.02798
327 -0.1619 0.02561
328 -0.1587 0.00769
329 -0.1551 -0.00808
330 -0.1543 -0.01080
331 -0.1522 -0.01742
332 -0.1510 -0.02082
333 -0.1440 -0.03277
334 -0.1421 -0.03426
335 -0.1367 -0.03537
336 -0.0979 -0.00740
337 -0.0974 -0.00712
338 -0.0943 -0.00578
339 0.0418 -0.00000
340 0.0617 -0.00000
341 0.0686 -0.00000
342 0.0791 -0.00000
343 0.0810 -0.00000
344 0.0834 -0.00000
345 0.0850 -0.00000
346 0.0893 -0.00000
347 0.0990 -0.00000
348 0.1025 -0.00000
349 0.1057 -0.00000
350 0.1067 -0.00000
351 0.1091 -0.00000
352 0.1109 -0.00000
353 0.1829 -0.00000
354 0.3874 -0.00000
355 0.3897 -0.00000
356 0.3908 -0.00000
357 0.4143 -0.00000
358 0.4150 -0.00000
359 0.4164 -0.00000
360 0.4740 -0.00000
361 0.7420 -0.00000
362 0.7547 -0.00000
363 0.7789 -0.00000
364 1.4885 0.00000
365 1.8690 0.00000
366 1.8704 0.00000
367 1.8707 0.00000
368 1.8720 0.00000
369 1.8734 0.00000
370 1.8749 0.00000
371 2.1338 0.00000
372 2.1653 0.00000
373 2.1788 0.00000
374 2.1864 0.00000
375 2.1921 0.00000
376 2.1999 0.00000
377 2.2230 0.00000
378 2.2350 0.00000
379 2.3247 0.00000
380 2.3960 0.00000
381 2.4063 0.00000
382 2.4102 0.00000
383 2.4113 0.00000
384 2.4327 0.00000
385 2.4643 0.00000
386 2.5349 0.00000
387 2.5439 0.00000
388 2.5491 0.00000
389 2.8800 0.00000
390 2.8823 0.00000
391 2.8958 0.00000
392 3.4735 0.00000
393 3.5131 0.00000
394 3.5155 0.00000
395 3.5350 0.00000
396 3.5535 0.00000
397 3.5860 0.00000
398 4.3696 0.00000
399 4.4296 0.00000
400 4.4604 0.00000
401 4.4911 0.00000
402 4.5225 0.00000
403 4.5995 0.00000
404 4.7466 0.00000
405 4.9385 0.00000
406 5.0898 0.00000
407 5.2268 0.00000
408 5.3344 0.00000
409 5.3581 0.00000
410 5.3837 0.00000
411 5.3958 0.00000
412 5.4278 0.00000
413 5.4356 0.00000
414 5.5097 0.00000
415 5.7526 0.00000
416 5.8301 0.00000
417 5.8375 0.00000
418 5.8879 0.00000
419 5.9396 0.00000
420 5.9554 0.00000
421 5.9681 0.00000
422 6.1269 0.00000
423 6.2844 0.00000
424 6.2978 0.00000
425 6.3721 0.00000
426 6.3905 0.00000
427 6.4164 0.00000
428 6.4462 0.00000
429 6.4649 0.00000
430 6.5569 0.00000
431 6.6506 0.00000
432 6.6968 0.00000
433 6.7757 0.00000
434 6.7957 0.00000
435 6.8114 0.00000
436 6.8536 0.00000
437 6.9586 0.00000
438 7.1116 0.00000
439 7.1431 0.00000
440 7.1823 0.00000
441 7.1991 0.00000
442 7.2607 0.00000
443 7.2781 0.00000
444 7.3168 0.00000
445 7.3395 0.00000
446 7.4055 0.00000
447 7.4286 0.00000
448 8.8618 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5399 1.00000
2 -21.2212 1.00000
3 -20.6755 1.00000
4 -19.5701 1.00000
5 -11.8709 1.00000
6 -9.5633 1.00000
7 -9.4571 1.00000
8 -8.8725 1.00000
9 -8.4353 1.00000
10 -8.2622 1.00000
11 -8.2604 1.00000
12 -8.1952 1.00000
13 -7.5618 1.00000
14 -7.3745 1.00000
15 -7.3718 1.00000
16 -7.2750 1.00000
17 -7.2425 1.00000
18 -7.0722 1.00000
19 -7.0443 1.00000
20 -7.0372 1.00000
21 -7.0305 1.00000
22 -7.0254 1.00000
23 -6.8579 1.00000
24 -6.8555 1.00000
25 -6.8010 1.00000
26 -6.7004 1.00000
27 -6.6986 1.00000
28 -6.6698 1.00000
29 -6.6630 1.00000
30 -6.6361 1.00000
31 -6.6308 1.00000
32 -6.6247 1.00000
33 -6.5296 1.00000
34 -6.5220 1.00000
35 -6.4843 1.00000
36 -6.4166 1.00000
37 -6.4148 1.00000
38 -6.3991 1.00000
39 -6.3095 1.00000
40 -6.2990 1.00000
41 -6.2970 1.00000
42 -6.2723 1.00000
43 -6.2684 1.00000
44 -6.1631 1.00000
45 -6.1575 1.00000
46 -6.1471 1.00000
47 -6.1093 1.00000
48 -6.0569 1.00000
49 -6.0500 1.00000
50 -5.9868 1.00000
51 -5.9847 1.00000
52 -5.9600 1.00000
53 -5.9564 1.00000
54 -5.9372 1.00000
55 -5.9333 1.00000
56 -5.9227 1.00000
57 -5.9102 1.00000
58 -5.8971 1.00000
59 -5.8951 1.00000
60 -5.8881 1.00000
61 -5.8825 1.00000
62 -5.8793 1.00000
63 -5.8751 1.00000
64 -5.8000 1.00000
65 -5.7985 1.00000
66 -5.7277 1.00000
67 -5.7248 1.00000
68 -5.6698 1.00000
69 -5.6380 1.00000
70 -5.6284 1.00000
71 -5.5551 1.00000
72 -5.5495 1.00000
73 -5.5392 1.00000
74 -5.5352 1.00000
75 -5.4695 1.00000
76 -5.4679 1.00000
77 -5.3602 1.00000
78 -5.3465 1.00000
79 -5.2908 1.00000
80 -5.2358 1.00000
81 -5.2213 1.00000
82 -5.1702 1.00000
83 -5.1675 1.00000
84 -5.1220 1.00000
85 -5.1095 1.00000
86 -5.0831 1.00000
87 -5.0200 1.00000
88 -5.0116 1.00000
89 -4.9967 1.00000
90 -4.9897 1.00000
91 -4.9523 1.00000
92 -4.9494 1.00000
93 -4.9277 1.00000
94 -4.9119 1.00000
95 -4.8836 1.00000
96 -4.8284 1.00000
97 -4.8242 1.00000
98 -4.7718 1.00000
99 -4.7623 1.00000
100 -4.7257 1.00000
101 -4.7197 1.00000
102 -4.6971 1.00000
103 -4.6949 1.00000
104 -4.6894 1.00000
105 -4.6577 1.00000
106 -4.6465 1.00000
107 -4.6165 1.00000
108 -4.5691 1.00000
109 -4.5657 1.00000
110 -4.5391 1.00000
111 -4.5147 1.00000
112 -4.4987 1.00000
113 -4.4932 1.00000
114 -4.4499 1.00000
115 -4.4437 1.00000
116 -4.4133 1.00000
117 -4.3189 1.00000
118 -4.3115 1.00000
119 -4.3014 1.00000
120 -4.2707 1.00000
121 -4.2640 1.00000
122 -4.2053 1.00000
123 -4.1948 1.00000
124 -4.1259 1.00000
125 -4.1112 1.00000
126 -4.1080 1.00000
127 -4.1037 1.00000
128 -4.0743 1.00000
129 -4.0717 1.00000
130 -4.0249 1.00000
131 -4.0077 1.00000
132 -4.0003 1.00000
133 -3.9976 1.00000
134 -3.9873 1.00000
135 -3.9560 1.00000
136 -3.9345 1.00000
137 -3.9293 1.00000
138 -3.9134 1.00000
139 -3.8997 1.00000
140 -3.8794 1.00000
141 -3.8770 1.00000
142 -3.8670 1.00000
143 -3.8373 1.00000
144 -3.8133 1.00000
145 -3.7633 1.00000
146 -3.7140 1.00000
147 -3.7115 1.00000
148 -3.6976 1.00000
149 -3.6962 1.00000
150 -3.6871 1.00000
151 -3.6811 1.00000
152 -3.6579 1.00000
153 -3.6312 1.00000
154 -3.6106 1.00000
155 -3.5976 1.00000
156 -3.5752 1.00000
157 -3.5702 1.00000
158 -3.5543 1.00000
159 -3.5375 1.00000
160 -3.5148 1.00000
161 -3.5029 1.00000
162 -3.4928 1.00000
163 -3.4892 1.00000
164 -3.4858 1.00000
165 -3.4761 1.00000
166 -3.4695 1.00000
167 -3.4433 1.00000
168 -3.4302 1.00000
169 -3.4256 1.00000
170 -3.4042 1.00000
171 -3.3735 1.00000
172 -3.3642 1.00000
173 -3.3552 1.00000
174 -3.3413 1.00000
175 -3.3283 1.00000
176 -3.3224 1.00000
177 -3.3111 1.00000
178 -3.3017 1.00000
179 -3.2884 1.00000
180 -3.2839 1.00000
181 -3.2666 1.00000
182 -3.2327 1.00000
183 -3.2063 1.00000
184 -3.1969 1.00000
185 -3.1850 1.00000
186 -3.1712 1.00000
187 -3.1674 1.00000
188 -3.1588 1.00000
189 -3.1429 1.00000
190 -3.1355 1.00000
191 -3.1276 1.00000
192 -3.1232 1.00000
193 -3.1197 1.00000
194 -3.1008 1.00000
195 -3.0925 1.00000
196 -3.0892 1.00000
197 -3.0806 1.00000
198 -3.0227 1.00000
199 -3.0140 1.00000
200 -2.9503 1.00000
201 -2.9240 1.00000
202 -2.8969 1.00000
203 -2.8718 1.00000
204 -2.8397 1.00000
205 -2.8299 1.00000
206 -2.8184 1.00000
207 -2.8053 1.00000
208 -2.7714 1.00000
209 -2.7453 1.00000
210 -2.7107 1.00000
211 -2.7051 1.00000
212 -2.6996 1.00000
213 -2.6818 1.00000
214 -2.6315 1.00000
215 -2.6079 1.00000
216 -2.5477 1.00000
217 -2.5365 1.00000
218 -2.5306 1.00000
219 -2.5188 1.00000
220 -2.4893 1.00000
221 -2.4763 1.00000
222 -2.3753 1.00000
223 -2.3695 1.00000
224 -2.3663 1.00000
225 -2.3634 1.00000
226 -2.3607 1.00000
227 -2.3566 1.00000
228 -2.3515 1.00000
229 -2.3335 1.00000
230 -2.3288 1.00000
231 -2.3229 1.00000
232 -2.3159 1.00000
233 -2.2914 1.00000
234 -2.2706 1.00000
235 -2.2561 1.00000
236 -2.2502 1.00000
237 -2.2291 1.00000
238 -2.1643 1.00000
239 -2.1626 1.00000
240 -2.1466 1.00000
241 -2.1379 1.00000
242 -2.1020 1.00000
243 -2.0951 1.00000
244 -2.0703 1.00000
245 -2.0199 1.00000
246 -1.9813 1.00000
247 -1.9558 1.00000
248 -1.9328 1.00000
249 -1.9184 1.00000
250 -1.9079 1.00000
251 -1.8898 1.00000
252 -1.8800 1.00000
253 -1.7995 1.00000
254 -1.7907 1.00000
255 -1.7744 1.00000
256 -1.7447 1.00000
257 -1.7009 1.00000
258 -1.6986 1.00000
259 -1.6106 1.00000
260 -1.5949 1.00000
261 -1.5898 1.00000
262 -1.5672 1.00000
263 -1.5638 1.00000
264 -1.5492 1.00000
265 -1.5462 1.00000
266 -1.5032 1.00000
267 -1.4927 1.00000
268 -1.4233 1.00000
269 -1.4046 1.00000
270 -1.3865 1.00000
271 -1.3823 1.00000
272 -1.3779 1.00000
273 -1.3669 1.00000
274 -1.3340 1.00000
275 -1.3205 1.00000
276 -1.3072 1.00000
277 -1.3024 1.00000
278 -1.2973 1.00000
279 -1.2934 1.00000
280 -1.2823 1.00000
281 -1.2609 1.00000
282 -1.2539 1.00000
283 -1.2437 1.00000
284 -1.2126 1.00000
285 -1.2014 1.00000
286 -1.1736 1.00000
287 -1.1675 1.00000
288 -1.1443 1.00000
289 -1.1314 1.00000
290 -1.0957 1.00000
291 -1.0907 1.00000
292 -1.0494 1.00000
293 -1.0319 1.00000
294 -1.0309 1.00000
295 -1.0284 1.00000
296 -1.0187 1.00000
297 -0.9915 1.00000
298 -0.8703 1.00000
299 -0.8657 1.00000
300 -0.8280 1.00000
301 -0.8153 1.00000
302 -0.8086 1.00000
303 -0.8018 1.00000
304 -0.7735 1.00000
305 -0.7551 1.00000
306 -0.7447 1.00000
307 -0.6990 1.00000
308 -0.6899 1.00000
309 -0.6723 1.00000
310 -0.6419 1.00000
311 -0.6271 1.00000
312 -0.6243 1.00000
313 -0.6147 1.00000
314 -0.5744 1.00000
315 -0.5625 1.00000
316 -0.5593 1.00000
317 -0.5161 1.00000
318 -0.5111 1.00000
319 -0.5036 1.00000
320 -0.4956 1.00000
321 -0.4468 1.00000
322 -0.4406 1.00000
323 -0.4091 1.00000
324 -0.4069 1.00000
325 -0.3875 1.00000
326 -0.3826 1.00000
327 -0.3801 1.00000
328 -0.3649 1.00001
329 -0.3625 1.00002
330 -0.3324 1.00054
331 -0.3266 1.00092
332 -0.3172 1.00210
333 -0.3156 1.00241
334 -0.3129 1.00297
335 -0.3001 1.00752
336 -0.2906 1.01334
337 -0.2087 0.65895
338 -0.1905 0.35657
339 -0.1869 0.30000
340 -0.1831 0.24320
341 -0.1340 -0.03460
342 -0.1287 -0.03149
343 -0.1227 -0.02632
344 -0.1147 -0.01907
345 -0.1132 -0.01772
346 -0.1103 -0.01538
347 -0.0836 -0.00259
348 -0.0811 -0.00211
349 0.0390 -0.00000
350 0.0737 -0.00000
351 0.0798 -0.00000
352 0.1053 -0.00000
353 0.1078 -0.00000
354 0.1357 -0.00000
355 0.1393 -0.00000
356 0.1510 -0.00000
357 0.3452 -0.00000
358 0.4571 -0.00000
359 0.4785 -0.00000
360 0.4802 -0.00000
361 0.5765 -0.00000
362 0.6107 -0.00000
363 0.6607 -0.00000
364 0.6657 -0.00000
365 0.7127 -0.00000
366 1.2693 0.00000
367 1.3892 0.00000
368 1.4224 0.00000
369 1.4476 0.00000
370 1.5580 0.00000
371 1.6222 0.00000
372 1.6934 0.00000
373 1.7620 0.00000
374 1.7888 0.00000
375 1.7973 0.00000
376 1.9046 0.00000
377 1.9549 0.00000
378 2.1179 0.00000
379 2.1262 0.00000
380 2.2997 0.00000
381 2.3112 0.00000
382 2.7552 0.00000
383 2.7830 0.00000
384 2.8034 0.00000
385 2.8386 0.00000
386 3.0178 0.00000
387 3.0884 0.00000
388 3.3323 0.00000
389 3.3359 0.00000
390 3.3607 0.00000
391 3.3865 0.00000
392 3.7732 0.00000
393 3.8268 0.00000
394 3.9732 0.00000
395 4.0026 0.00000
396 4.0543 0.00000
397 4.1093 0.00000
398 4.1298 0.00000
399 4.2556 0.00000
400 4.2795 0.00000
401 4.7074 0.00000
402 4.9396 0.00000
403 5.0587 0.00000
404 5.0681 0.00000
405 5.1116 0.00000
406 5.2440 0.00000
407 5.2782 0.00000
408 5.3476 0.00000
409 5.4045 0.00000
410 5.4417 0.00000
411 5.4674 0.00000
412 5.5173 0.00000
413 5.5707 0.00000
414 5.7417 0.00000
415 5.7638 0.00000
416 5.7794 0.00000
417 5.8795 0.00000
418 5.9058 0.00000
419 5.9402 0.00000
420 5.9567 0.00000
421 5.9907 0.00000
422 6.0004 0.00000
423 6.0072 0.00000
424 6.0187 0.00000
425 6.0715 0.00000
426 6.0964 0.00000
427 6.1729 0.00000
428 6.2168 0.00000
429 6.3356 0.00000
430 6.4160 0.00000
431 6.4412 0.00000
432 6.5733 0.00000
433 6.6403 0.00000
434 6.6647 0.00000
435 6.7265 0.00000
436 6.7640 0.00000
437 6.7943 0.00000
438 6.8304 0.00000
439 6.8484 0.00000
440 6.8680 0.00000
441 6.8980 0.00000
442 6.9230 0.00000
443 6.9570 0.00000
444 6.9874 0.00000
445 7.0565 0.00000
446 7.1176 0.00000
447 7.1606 0.00000
448 7.2658 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5399 1.00000
2 -21.2212 1.00000
3 -20.6755 1.00000
4 -19.5701 1.00000
5 -11.8709 1.00000
6 -9.5631 1.00000
7 -9.4572 1.00000
8 -8.8723 1.00000
9 -8.4354 1.00000
10 -8.2629 1.00000
11 -8.2598 1.00000
12 -8.1951 1.00000
13 -7.5609 1.00000
14 -7.3735 1.00000
15 -7.3721 1.00000
16 -7.2820 1.00000
17 -7.2398 1.00000
18 -7.0722 1.00000
19 -7.0443 1.00000
20 -7.0359 1.00000
21 -7.0303 1.00000
22 -7.0234 1.00000
23 -6.8576 1.00000
24 -6.8558 1.00000
25 -6.8011 1.00000
26 -6.7011 1.00000
27 -6.6985 1.00000
28 -6.6774 1.00000
29 -6.6520 1.00000
30 -6.6363 1.00000
31 -6.6312 1.00000
32 -6.6229 1.00000
33 -6.5316 1.00000
34 -6.5229 1.00000
35 -6.4855 1.00000
36 -6.4163 1.00000
37 -6.4148 1.00000
38 -6.3994 1.00000
39 -6.3112 1.00000
40 -6.2978 1.00000
41 -6.2963 1.00000
42 -6.2712 1.00000
43 -6.2690 1.00000
44 -6.1628 1.00000
45 -6.1579 1.00000
46 -6.1438 1.00000
47 -6.1043 1.00000
48 -6.0604 1.00000
49 -6.0486 1.00000
50 -5.9900 1.00000
51 -5.9864 1.00000
52 -5.9641 1.00000
53 -5.9576 1.00000
54 -5.9403 1.00000
55 -5.9334 1.00000
56 -5.9183 1.00000
57 -5.9084 1.00000
58 -5.8979 1.00000
59 -5.8955 1.00000
60 -5.8903 1.00000
61 -5.8807 1.00000
62 -5.8774 1.00000
63 -5.8757 1.00000
64 -5.8049 1.00000
65 -5.7980 1.00000
66 -5.7280 1.00000
67 -5.7260 1.00000
68 -5.6643 1.00000
69 -5.6412 1.00000
70 -5.6275 1.00000
71 -5.5587 1.00000
72 -5.5493 1.00000
73 -5.5391 1.00000
74 -5.5364 1.00000
75 -5.4703 1.00000
76 -5.4673 1.00000
77 -5.3719 1.00000
78 -5.3471 1.00000
79 -5.2905 1.00000
80 -5.2310 1.00000
81 -5.2089 1.00000
82 -5.1707 1.00000
83 -5.1662 1.00000
84 -5.1209 1.00000
85 -5.1169 1.00000
86 -5.0817 1.00000
87 -5.0204 1.00000
88 -5.0135 1.00000
89 -4.9939 1.00000
90 -4.9860 1.00000
91 -4.9503 1.00000
92 -4.9478 1.00000
93 -4.9260 1.00000
94 -4.9191 1.00000
95 -4.8793 1.00000
96 -4.8279 1.00000
97 -4.8241 1.00000
98 -4.7695 1.00000
99 -4.7642 1.00000
100 -4.7282 1.00000
101 -4.7196 1.00000
102 -4.6977 1.00000
103 -4.6893 1.00000
104 -4.6865 1.00000
105 -4.6679 1.00000
106 -4.6451 1.00000
107 -4.6039 1.00000
108 -4.5697 1.00000
109 -4.5651 1.00000
110 -4.5349 1.00000
111 -4.5266 1.00000
112 -4.5011 1.00000
113 -4.4945 1.00000
114 -4.4497 1.00000
115 -4.4457 1.00000
116 -4.4131 1.00000
117 -4.3142 1.00000
118 -4.3097 1.00000
119 -4.3053 1.00000
120 -4.2695 1.00000
121 -4.2657 1.00000
122 -4.2082 1.00000
123 -4.1950 1.00000
124 -4.1267 1.00000
125 -4.1122 1.00000
126 -4.1095 1.00000
127 -4.1078 1.00000
128 -4.0724 1.00000
129 -4.0667 1.00000
130 -4.0179 1.00000
131 -4.0139 1.00000
132 -3.9993 1.00000
133 -3.9982 1.00000
134 -3.9923 1.00000
135 -3.9612 1.00000
136 -3.9412 1.00000
137 -3.9279 1.00000
138 -3.9140 1.00000
139 -3.9001 1.00000
140 -3.8774 1.00000
141 -3.8751 1.00000
142 -3.8540 1.00000
143 -3.8290 1.00000
144 -3.8127 1.00000
145 -3.7687 1.00000
146 -3.7129 1.00000
147 -3.7053 1.00000
148 -3.7002 1.00000
149 -3.6971 1.00000
150 -3.6880 1.00000
151 -3.6815 1.00000
152 -3.6571 1.00000
153 -3.6315 1.00000
154 -3.6103 1.00000
155 -3.5991 1.00000
156 -3.5742 1.00000
157 -3.5682 1.00000
158 -3.5521 1.00000
159 -3.5407 1.00000
160 -3.5147 1.00000
161 -3.4990 1.00000
162 -3.4909 1.00000
163 -3.4886 1.00000
164 -3.4821 1.00000
165 -3.4764 1.00000
166 -3.4644 1.00000
167 -3.4383 1.00000
168 -3.4342 1.00000
169 -3.4257 1.00000
170 -3.3997 1.00000
171 -3.3690 1.00000
172 -3.3624 1.00000
173 -3.3552 1.00000
174 -3.3339 1.00000
175 -3.3253 1.00000
176 -3.3193 1.00000
177 -3.3131 1.00000
178 -3.3023 1.00000
179 -3.2883 1.00000
180 -3.2836 1.00000
181 -3.2633 1.00000
182 -3.2349 1.00000
183 -3.2062 1.00000
184 -3.1994 1.00000
185 -3.1865 1.00000
186 -3.1755 1.00000
187 -3.1677 1.00000
188 -3.1534 1.00000
189 -3.1470 1.00000
190 -3.1351 1.00000
191 -3.1294 1.00000
192 -3.1265 1.00000
193 -3.1237 1.00000
194 -3.1073 1.00000
195 -3.0952 1.00000
196 -3.0893 1.00000
197 -3.0817 1.00000
198 -3.0337 1.00000
199 -3.0220 1.00000
200 -2.9415 1.00000
201 -2.9230 1.00000
202 -2.9074 1.00000
203 -2.8674 1.00000
204 -2.8391 1.00000
205 -2.8319 1.00000
206 -2.8172 1.00000
207 -2.8074 1.00000
208 -2.7817 1.00000
209 -2.7322 1.00000
210 -2.7230 1.00000
211 -2.7063 1.00000
212 -2.6997 1.00000
213 -2.6757 1.00000
214 -2.6329 1.00000
215 -2.6021 1.00000
216 -2.5446 1.00000
217 -2.5348 1.00000
218 -2.5277 1.00000
219 -2.5208 1.00000
220 -2.5134 1.00000
221 -2.4753 1.00000
222 -2.3741 1.00000
223 -2.3711 1.00000
224 -2.3666 1.00000
225 -2.3647 1.00000
226 -2.3589 1.00000
227 -2.3561 1.00000
228 -2.3518 1.00000
229 -2.3384 1.00000
230 -2.3274 1.00000
231 -2.3232 1.00000
232 -2.3044 1.00000
233 -2.2876 1.00000
234 -2.2645 1.00000
235 -2.2620 1.00000
236 -2.2505 1.00000
237 -2.2344 1.00000
238 -2.1598 1.00000
239 -2.1548 1.00000
240 -2.1520 1.00000
241 -2.1452 1.00000
242 -2.1050 1.00000
243 -2.0913 1.00000
244 -2.0642 1.00000
245 -1.9998 1.00000
246 -1.9803 1.00000
247 -1.9549 1.00000
248 -1.9403 1.00000
249 -1.9224 1.00000
250 -1.9069 1.00000
251 -1.8886 1.00000
252 -1.8809 1.00000
253 -1.8020 1.00000
254 -1.7927 1.00000
255 -1.7734 1.00000
256 -1.7621 1.00000
257 -1.7003 1.00000
258 -1.6970 1.00000
259 -1.6134 1.00000
260 -1.5962 1.00000
261 -1.5922 1.00000
262 -1.5678 1.00000
263 -1.5596 1.00000
264 -1.5491 1.00000
265 -1.5464 1.00000
266 -1.5037 1.00000
267 -1.4879 1.00000
268 -1.4192 1.00000
269 -1.4056 1.00000
270 -1.3841 1.00000
271 -1.3814 1.00000
272 -1.3735 1.00000
273 -1.3642 1.00000
274 -1.3352 1.00000
275 -1.3249 1.00000
276 -1.3064 1.00000
277 -1.3009 1.00000
278 -1.2990 1.00000
279 -1.2937 1.00000
280 -1.2823 1.00000
281 -1.2611 1.00000
282 -1.2548 1.00000
283 -1.2385 1.00000
284 -1.2259 1.00000
285 -1.1974 1.00000
286 -1.1777 1.00000
287 -1.1679 1.00000
288 -1.1469 1.00000
289 -1.1367 1.00000
290 -1.0962 1.00000
291 -1.0905 1.00000
292 -1.0489 1.00000
293 -1.0321 1.00000
294 -1.0311 1.00000
295 -1.0222 1.00000
296 -1.0173 1.00000
297 -0.9949 1.00000
298 -0.8706 1.00000
299 -0.8637 1.00000
300 -0.8301 1.00000
301 -0.8160 1.00000
302 -0.8081 1.00000
303 -0.8012 1.00000
304 -0.7593 1.00000
305 -0.7551 1.00000
306 -0.7472 1.00000
307 -0.6995 1.00000
308 -0.6896 1.00000
309 -0.6746 1.00000
310 -0.6385 1.00000
311 -0.6291 1.00000
312 -0.6243 1.00000
313 -0.6078 1.00000
314 -0.5749 1.00000
315 -0.5624 1.00000
316 -0.5593 1.00000
317 -0.5205 1.00000
318 -0.5072 1.00000
319 -0.5061 1.00000
320 -0.4927 1.00000
321 -0.4479 1.00000
322 -0.4413 1.00000
323 -0.4127 1.00000
324 -0.4067 1.00000
325 -0.3855 1.00000
326 -0.3831 1.00000
327 -0.3771 1.00000
328 -0.3658 1.00001
329 -0.3621 1.00002
330 -0.3333 1.00049
331 -0.3255 1.00102
332 -0.3206 1.00158
333 -0.3157 1.00238
334 -0.3108 1.00350
335 -0.3024 1.00643
336 -0.2882 1.01514
337 -0.2112 0.69822
338 -0.1920 0.38141
339 -0.1873 0.30655
340 -0.1830 0.24207
341 -0.1347 -0.03487
342 -0.1295 -0.03200
343 -0.1233 -0.02689
344 -0.1175 -0.02159
345 -0.1155 -0.01980
346 -0.1092 -0.01452
347 -0.0831 -0.00248
348 -0.0809 -0.00208
349 0.0421 -0.00000
350 0.0695 -0.00000
351 0.0803 -0.00000
352 0.1084 -0.00000
353 0.1106 -0.00000
354 0.1369 -0.00000
355 0.1407 -0.00000
356 0.1515 -0.00000
357 0.3439 -0.00000
358 0.4578 -0.00000
359 0.4785 -0.00000
360 0.4810 -0.00000
361 0.5821 -0.00000
362 0.6068 -0.00000
363 0.6620 -0.00000
364 0.6707 -0.00000
365 0.7204 -0.00000
366 1.2844 0.00000
367 1.3901 0.00000
368 1.4207 0.00000
369 1.4611 0.00000
370 1.5475 0.00000
371 1.5949 0.00000
372 1.6961 0.00000
373 1.7494 0.00000
374 1.7873 0.00000
375 1.7910 0.00000
376 1.9102 0.00000
377 1.9740 0.00000
378 2.1116 0.00000
379 2.1260 0.00000
380 2.2971 0.00000
381 2.3074 0.00000
382 2.7631 0.00000
383 2.7812 0.00000
384 2.8040 0.00000
385 2.8358 0.00000
386 3.0108 0.00000
387 3.0806 0.00000
388 3.3338 0.00000
389 3.3352 0.00000
390 3.3568 0.00000
391 3.3924 0.00000
392 3.7871 0.00000
393 3.8123 0.00000
394 3.9724 0.00000
395 3.9982 0.00000
396 4.0623 0.00000
397 4.1085 0.00000
398 4.1325 0.00000
399 4.2618 0.00000
400 4.2791 0.00000
401 4.7787 0.00000
402 4.8779 0.00000
403 5.0496 0.00000
404 5.0688 0.00000
405 5.0804 0.00000
406 5.2308 0.00000
407 5.2791 0.00000
408 5.3559 0.00000
409 5.4121 0.00000
410 5.4377 0.00000
411 5.4840 0.00000
412 5.5232 0.00000
413 5.5974 0.00000
414 5.7325 0.00000
415 5.7624 0.00000
416 5.7738 0.00000
417 5.8520 0.00000
418 5.9078 0.00000
419 5.9519 0.00000
420 5.9716 0.00000
421 5.9894 0.00000
422 6.0015 0.00000
423 6.0062 0.00000
424 6.0168 0.00000
425 6.0759 0.00000
426 6.1058 0.00000
427 6.1466 0.00000
428 6.2341 0.00000
429 6.3406 0.00000
430 6.4050 0.00000
431 6.4384 0.00000
432 6.6032 0.00000
433 6.6315 0.00000
434 6.6623 0.00000
435 6.7426 0.00000
436 6.7661 0.00000
437 6.7832 0.00000
438 6.8159 0.00000
439 6.8523 0.00000
440 6.8774 0.00000
441 6.9163 0.00000
442 6.9461 0.00000
443 6.9572 0.00000
444 7.0243 0.00000
445 7.0468 0.00000
446 7.0990 0.00000
447 7.1717 0.00000
448 7.2165 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5399 1.00000
2 -21.2212 1.00000
3 -20.6755 1.00000
4 -19.5701 1.00000
5 -11.8709 1.00000
6 -9.5637 1.00000
7 -9.4569 1.00000
8 -8.8730 1.00000
9 -8.4339 1.00000
10 -8.2629 1.00000
11 -8.2605 1.00000
12 -8.1946 1.00000
13 -7.5610 1.00000
14 -7.3740 1.00000
15 -7.3704 1.00000
16 -7.2759 1.00000
17 -7.2455 1.00000
18 -7.0721 1.00000
19 -7.0447 1.00000
20 -7.0392 1.00000
21 -7.0318 1.00000
22 -7.0252 1.00000
23 -6.8576 1.00000
24 -6.8542 1.00000
25 -6.8008 1.00000
26 -6.7014 1.00000
27 -6.6985 1.00000
28 -6.6686 1.00000
29 -6.6602 1.00000
30 -6.6381 1.00000
31 -6.6299 1.00000
32 -6.6211 1.00000
33 -6.5308 1.00000
34 -6.5262 1.00000
35 -6.4829 1.00000
36 -6.4172 1.00000
37 -6.4156 1.00000
38 -6.3967 1.00000
39 -6.3081 1.00000
40 -6.3006 1.00000
41 -6.2971 1.00000
42 -6.2720 1.00000
43 -6.2690 1.00000
44 -6.1633 1.00000
45 -6.1601 1.00000
46 -6.1436 1.00000
47 -6.1029 1.00000
48 -6.0618 1.00000
49 -6.0490 1.00000
50 -5.9836 1.00000
51 -5.9827 1.00000
52 -5.9637 1.00000
53 -5.9552 1.00000
54 -5.9415 1.00000
55 -5.9340 1.00000
56 -5.9135 1.00000
57 -5.9092 1.00000
58 -5.8968 1.00000
59 -5.8927 1.00000
60 -5.8920 1.00000
61 -5.8810 1.00000
62 -5.8796 1.00000
63 -5.8777 1.00000
64 -5.8043 1.00000
65 -5.7987 1.00000
66 -5.7283 1.00000
67 -5.7259 1.00000
68 -5.6646 1.00000
69 -5.6427 1.00000
70 -5.6281 1.00000
71 -5.5575 1.00000
72 -5.5479 1.00000
73 -5.5399 1.00000
74 -5.5368 1.00000
75 -5.4721 1.00000
76 -5.4694 1.00000
77 -5.3701 1.00000
78 -5.3448 1.00000
79 -5.2980 1.00000
80 -5.2340 1.00000
81 -5.2058 1.00000
82 -5.1708 1.00000
83 -5.1570 1.00000
84 -5.1180 1.00000
85 -5.1138 1.00000
86 -5.0889 1.00000
87 -5.0194 1.00000
88 -5.0100 1.00000
89 -4.9976 1.00000
90 -4.9836 1.00000
91 -4.9537 1.00000
92 -4.9480 1.00000
93 -4.9236 1.00000
94 -4.9160 1.00000
95 -4.8921 1.00000
96 -4.8279 1.00000
97 -4.8218 1.00000
98 -4.7685 1.00000
99 -4.7601 1.00000
100 -4.7337 1.00000
101 -4.7174 1.00000
102 -4.6994 1.00000
103 -4.6945 1.00000
104 -4.6858 1.00000
105 -4.6697 1.00000
106 -4.6485 1.00000
107 -4.5969 1.00000
108 -4.5684 1.00000
109 -4.5640 1.00000
110 -4.5358 1.00000
111 -4.5270 1.00000
112 -4.5019 1.00000
113 -4.4866 1.00000
114 -4.4498 1.00000
115 -4.4466 1.00000
116 -4.4138 1.00000
117 -4.3170 1.00000
118 -4.3115 1.00000
119 -4.3103 1.00000
120 -4.2704 1.00000
121 -4.2602 1.00000
122 -4.2053 1.00000
123 -4.1943 1.00000
124 -4.1310 1.00000
125 -4.1151 1.00000
126 -4.1054 1.00000
127 -4.0969 1.00000
128 -4.0748 1.00000
129 -4.0677 1.00000
130 -4.0191 1.00000
131 -4.0021 1.00000
132 -3.9984 1.00000
133 -3.9886 1.00000
134 -3.9834 1.00000
135 -3.9688 1.00000
136 -3.9352 1.00000
137 -3.9281 1.00000
138 -3.9175 1.00000
139 -3.9060 1.00000
140 -3.8841 1.00000
141 -3.8801 1.00000
142 -3.8627 1.00000
143 -3.8286 1.00000
144 -3.8099 1.00000
145 -3.7718 1.00000
146 -3.7104 1.00000
147 -3.7036 1.00000
148 -3.7003 1.00000
149 -3.6928 1.00000
150 -3.6859 1.00000
151 -3.6804 1.00000
152 -3.6568 1.00000
153 -3.6173 1.00000
154 -3.6103 1.00000
155 -3.5971 1.00000
156 -3.5781 1.00000
157 -3.5750 1.00000
158 -3.5445 1.00000
159 -3.5361 1.00000
160 -3.5197 1.00000
161 -3.5023 1.00000
162 -3.4995 1.00000
163 -3.4956 1.00000
164 -3.4866 1.00000
165 -3.4820 1.00000
166 -3.4755 1.00000
167 -3.4519 1.00000
168 -3.4467 1.00000
169 -3.4258 1.00000
170 -3.4014 1.00000
171 -3.3725 1.00000
172 -3.3656 1.00000
173 -3.3505 1.00000
174 -3.3468 1.00000
175 -3.3378 1.00000
176 -3.3262 1.00000
177 -3.3184 1.00000
178 -3.3040 1.00000
179 -3.2924 1.00000
180 -3.2861 1.00000
181 -3.2707 1.00000
182 -3.2300 1.00000
183 -3.2116 1.00000
184 -3.2046 1.00000
185 -3.1828 1.00000
186 -3.1725 1.00000
187 -3.1670 1.00000
188 -3.1503 1.00000
189 -3.1331 1.00000
190 -3.1291 1.00000
191 -3.1249 1.00000
192 -3.1160 1.00000
193 -3.1073 1.00000
194 -3.1021 1.00000
195 -3.0953 1.00000
196 -3.0902 1.00000
197 -3.0818 1.00000
198 -3.0233 1.00000
199 -3.0088 1.00000
200 -2.9404 1.00000
201 -2.9285 1.00000
202 -2.9145 1.00000
203 -2.8562 1.00000
204 -2.8336 1.00000
205 -2.8296 1.00000
206 -2.8187 1.00000
207 -2.8118 1.00000
208 -2.7734 1.00000
209 -2.7223 1.00000
210 -2.7145 1.00000
211 -2.7132 1.00000
212 -2.7007 1.00000
213 -2.6702 1.00000
214 -2.6489 1.00000
215 -2.6093 1.00000
216 -2.5437 1.00000
217 -2.5391 1.00000
218 -2.5313 1.00000
219 -2.5194 1.00000
220 -2.5001 1.00000
221 -2.4785 1.00000
222 -2.3743 1.00000
223 -2.3711 1.00000
224 -2.3683 1.00000
225 -2.3666 1.00000
226 -2.3604 1.00000
227 -2.3528 1.00000
228 -2.3470 1.00000
229 -2.3397 1.00000
230 -2.3362 1.00000
231 -2.3262 1.00000
232 -2.3044 1.00000
233 -2.2917 1.00000
234 -2.2602 1.00000
235 -2.2558 1.00000
236 -2.2507 1.00000
237 -2.2350 1.00000
238 -2.1676 1.00000
239 -2.1600 1.00000
240 -2.1446 1.00000
241 -2.1398 1.00000
242 -2.1037 1.00000
243 -2.0865 1.00000
244 -2.0743 1.00000
245 -1.9985 1.00000
246 -1.9831 1.00000
247 -1.9513 1.00000
248 -1.9448 1.00000
249 -1.9106 1.00000
250 -1.9011 1.00000
251 -1.8953 1.00000
252 -1.8811 1.00000
253 -1.7991 1.00000
254 -1.7925 1.00000
255 -1.7719 1.00000
256 -1.7625 1.00000
257 -1.6981 1.00000
258 -1.6965 1.00000
259 -1.6083 1.00000
260 -1.6001 1.00000
261 -1.5962 1.00000
262 -1.5673 1.00000
263 -1.5647 1.00000
264 -1.5493 1.00000
265 -1.5428 1.00000
266 -1.5044 1.00000
267 -1.4873 1.00000
268 -1.4185 1.00000
269 -1.4008 1.00000
270 -1.3899 1.00000
271 -1.3833 1.00000
272 -1.3777 1.00000
273 -1.3706 1.00000
274 -1.3277 1.00000
275 -1.3259 1.00000
276 -1.3095 1.00000
277 -1.3004 1.00000
278 -1.2974 1.00000
279 -1.2876 1.00000
280 -1.2843 1.00000
281 -1.2573 1.00000
282 -1.2534 1.00000
283 -1.2447 1.00000
284 -1.2222 1.00000
285 -1.1989 1.00000
286 -1.1829 1.00000
287 -1.1668 1.00000
288 -1.1480 1.00000
289 -1.1285 1.00000
290 -1.0939 1.00000
291 -1.0907 1.00000
292 -1.0446 1.00000
293 -1.0334 1.00000
294 -1.0296 1.00000
295 -1.0233 1.00000
296 -1.0160 1.00000
297 -1.0003 1.00000
298 -0.8685 1.00000
299 -0.8628 1.00000
300 -0.8418 1.00000
301 -0.8192 1.00000
302 -0.8091 1.00000
303 -0.8035 1.00000
304 -0.7625 1.00000
305 -0.7572 1.00000
306 -0.7440 1.00000
307 -0.7014 1.00000
308 -0.6906 1.00000
309 -0.6696 1.00000
310 -0.6409 1.00000
311 -0.6276 1.00000
312 -0.6257 1.00000
313 -0.6076 1.00000
314 -0.5751 1.00000
315 -0.5627 1.00000
316 -0.5601 1.00000
317 -0.5169 1.00000
318 -0.5096 1.00000
319 -0.5039 1.00000
320 -0.4980 1.00000
321 -0.4508 1.00000
322 -0.4404 1.00000
323 -0.4096 1.00000
324 -0.4072 1.00000
325 -0.3890 1.00000
326 -0.3840 1.00000
327 -0.3789 1.00000
328 -0.3707 1.00001
329 -0.3624 1.00002
330 -0.3314 1.00059
331 -0.3263 1.00095
332 -0.3176 1.00203
333 -0.3149 1.00255
334 -0.3045 1.00556
335 -0.2955 1.01003
336 -0.2864 1.01660
337 -0.2029 0.56358
338 -0.1875 0.30911
339 -0.1852 0.27474
340 -0.1776 0.17028
341 -0.1290 -0.03170
342 -0.1254 -0.02878
343 -0.1168 -0.02096
344 -0.1144 -0.01875
345 -0.1123 -0.01702
346 -0.1111 -0.01602
347 -0.0826 -0.00239
348 -0.0812 -0.00213
349 0.0513 -0.00000
350 0.0687 -0.00000
351 0.0802 -0.00000
352 0.0997 -0.00000
353 0.1003 -0.00000
354 0.1327 -0.00000
355 0.1346 -0.00000
356 0.1512 -0.00000
357 0.3424 -0.00000
358 0.4623 -0.00000
359 0.4790 -0.00000
360 0.4794 -0.00000
361 0.5769 -0.00000
362 0.6032 -0.00000
363 0.6612 -0.00000
364 0.6684 -0.00000
365 0.7234 -0.00000
366 1.2824 0.00000
367 1.3991 0.00000
368 1.4184 0.00000
369 1.4593 0.00000
370 1.5242 0.00000
371 1.6120 0.00000
372 1.7101 0.00000
373 1.7380 0.00000
374 1.7866 0.00000
375 1.7892 0.00000
376 1.9185 0.00000
377 1.9829 0.00000
378 2.1115 0.00000
379 2.1160 0.00000
380 2.2947 0.00000
381 2.3037 0.00000
382 2.7621 0.00000
383 2.7881 0.00000
384 2.8111 0.00000
385 2.8234 0.00000
386 3.0042 0.00000
387 3.0773 0.00000
388 3.3325 0.00000
389 3.3380 0.00000
390 3.3580 0.00000
391 3.3903 0.00000
392 3.7850 0.00000
393 3.8184 0.00000
394 3.9578 0.00000
395 4.0152 0.00000
396 4.0496 0.00000
397 4.1085 0.00000
398 4.1183 0.00000
399 4.2587 0.00000
400 4.2831 0.00000
401 4.7245 0.00000
402 4.9721 0.00000
403 5.0375 0.00000
404 5.0691 0.00000
405 5.0921 0.00000
406 5.2420 0.00000
407 5.2659 0.00000
408 5.3426 0.00000
409 5.4161 0.00000
410 5.4571 0.00000
411 5.4728 0.00000
412 5.5144 0.00000
413 5.5660 0.00000
414 5.7297 0.00000
415 5.7649 0.00000
416 5.7847 0.00000
417 5.8601 0.00000
418 5.9035 0.00000
419 5.9437 0.00000
420 5.9608 0.00000
421 5.9931 0.00000
422 6.0017 0.00000
423 6.0055 0.00000
424 6.0187 0.00000
425 6.0570 0.00000
426 6.0943 0.00000
427 6.1246 0.00000
428 6.2303 0.00000
429 6.3481 0.00000
430 6.4284 0.00000
431 6.4691 0.00000
432 6.5653 0.00000
433 6.6472 0.00000
434 6.6840 0.00000
435 6.7260 0.00000
436 6.7790 0.00000
437 6.7918 0.00000
438 6.8098 0.00000
439 6.8228 0.00000
440 6.8651 0.00000
441 6.9090 0.00000
442 6.9439 0.00000
443 6.9559 0.00000
444 6.9810 0.00000
445 7.0620 0.00000
446 7.1121 0.00000
447 7.1956 0.00000
448 7.2771 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5400 1.00000
2 -21.2213 1.00000
3 -20.6756 1.00000
4 -19.5701 1.00000
5 -11.8709 1.00000
6 -9.4715 1.00000
7 -9.0925 1.00000
8 -9.0851 1.00000
9 -9.0818 1.00000
10 -8.4335 1.00000
11 -7.7607 1.00000
12 -7.7501 1.00000
13 -7.7428 1.00000
14 -7.3911 1.00000
15 -7.3901 1.00000
16 -7.3874 1.00000
17 -7.2594 1.00000
18 -6.9278 1.00000
19 -6.9208 1.00000
20 -6.9164 1.00000
21 -6.9115 1.00000
22 -6.9090 1.00000
23 -6.9074 1.00000
24 -6.7230 1.00000
25 -6.6710 1.00000
26 -6.6342 1.00000
27 -6.6274 1.00000
28 -6.6196 1.00000
29 -6.6159 1.00000
30 -6.6147 1.00000
31 -6.5572 1.00000
32 -6.5552 1.00000
33 -6.5524 1.00000
34 -6.5511 1.00000
35 -6.5482 1.00000
36 -6.5462 1.00000
37 -6.5302 1.00000
38 -6.4149 1.00000
39 -6.4100 1.00000
40 -6.4041 1.00000
41 -6.4015 1.00000
42 -6.3985 1.00000
43 -6.3936 1.00000
44 -6.3548 1.00000
45 -6.3512 1.00000
46 -6.3465 1.00000
47 -6.1103 1.00000
48 -6.1089 1.00000
49 -6.1058 1.00000
50 -6.1049 1.00000
51 -6.1030 1.00000
52 -6.1021 1.00000
53 -5.9869 1.00000
54 -5.9808 1.00000
55 -5.9770 1.00000
56 -5.9284 1.00000
57 -5.9163 1.00000
58 -5.9109 1.00000
59 -5.9084 1.00000
60 -5.9051 1.00000
61 -5.9019 1.00000
62 -5.6406 1.00000
63 -5.6281 1.00000
64 -5.6241 1.00000
65 -5.6106 1.00000
66 -5.6086 1.00000
67 -5.6048 1.00000
68 -5.6025 1.00000
69 -5.6020 1.00000
70 -5.5921 1.00000
71 -5.5733 1.00000
72 -5.5663 1.00000
73 -5.5622 1.00000
74 -5.4864 1.00000
75 -5.4736 1.00000
76 -5.4672 1.00000
77 -5.4603 1.00000
78 -5.4591 1.00000
79 -5.4562 1.00000
80 -5.3609 1.00000
81 -5.3407 1.00000
82 -5.3382 1.00000
83 -5.2409 1.00000
84 -5.1242 1.00000
85 -5.1221 1.00000
86 -5.1085 1.00000
87 -5.0028 1.00000
88 -4.9935 1.00000
89 -4.9915 1.00000
90 -4.9860 1.00000
91 -4.9847 1.00000
92 -4.9751 1.00000
93 -4.9657 1.00000
94 -4.9632 1.00000
95 -4.9574 1.00000
96 -4.9509 1.00000
97 -4.9291 1.00000
98 -4.8436 1.00000
99 -4.8416 1.00000
100 -4.8391 1.00000
101 -4.7440 1.00000
102 -4.6840 1.00000
103 -4.6545 1.00000
104 -4.6500 1.00000
105 -4.6401 1.00000
106 -4.6358 1.00000
107 -4.6320 1.00000
108 -4.6186 1.00000
109 -4.5794 1.00000
110 -4.4978 1.00000
111 -4.4937 1.00000
112 -4.4900 1.00000
113 -4.3800 1.00000
114 -4.3782 1.00000
115 -4.3698 1.00000
116 -4.2788 1.00000
117 -4.2761 1.00000
118 -4.2679 1.00000
119 -4.2659 1.00000
120 -4.2607 1.00000
121 -4.2565 1.00000
122 -4.2529 1.00000
123 -4.2491 1.00000
124 -4.2459 1.00000
125 -4.2425 1.00000
126 -4.2413 1.00000
127 -4.2313 1.00000
128 -4.0225 1.00000
129 -3.9733 1.00000
130 -3.9696 1.00000
131 -3.9609 1.00000
132 -3.9465 1.00000
133 -3.9352 1.00000
134 -3.9323 1.00000
135 -3.9287 1.00000
136 -3.9225 1.00000
137 -3.8798 1.00000
138 -3.8736 1.00000
139 -3.8207 1.00000
140 -3.8039 1.00000
141 -3.8012 1.00000
142 -3.7971 1.00000
143 -3.7843 1.00000
144 -3.7803 1.00000
145 -3.7734 1.00000
146 -3.7153 1.00000
147 -3.6966 1.00000
148 -3.6892 1.00000
149 -3.6844 1.00000
150 -3.6824 1.00000
151 -3.6796 1.00000
152 -3.6750 1.00000
153 -3.6583 1.00000
154 -3.6530 1.00000
155 -3.6295 1.00000
156 -3.6191 1.00000
157 -3.6116 1.00000
158 -3.6062 1.00000
159 -3.5968 1.00000
160 -3.5766 1.00000
161 -3.5591 1.00000
162 -3.5435 1.00000
163 -3.5341 1.00000
164 -3.4970 1.00000
165 -3.4861 1.00000
166 -3.4814 1.00000
167 -3.4682 1.00000
168 -3.4208 1.00000
169 -3.4055 1.00000
170 -3.4025 1.00000
171 -3.3997 1.00000
172 -3.3948 1.00000
173 -3.3900 1.00000
174 -3.3833 1.00000
175 -3.3808 1.00000
176 -3.3786 1.00000
177 -3.3573 1.00000
178 -3.3486 1.00000
179 -3.3401 1.00000
180 -3.3153 1.00000
181 -3.3081 1.00000
182 -3.3008 1.00000
183 -3.2950 1.00000
184 -3.2587 1.00000
185 -3.2517 1.00000
186 -3.2442 1.00000
187 -3.2274 1.00000
188 -3.2156 1.00000
189 -3.1998 1.00000
190 -3.1557 1.00000
191 -3.1345 1.00000
192 -3.0928 1.00000
193 -3.0793 1.00000
194 -3.0748 1.00000
195 -3.0688 1.00000
196 -3.0552 1.00000
197 -2.9763 1.00000
198 -2.9626 1.00000
199 -2.9600 1.00000
200 -2.9478 1.00000
201 -2.9368 1.00000
202 -2.9194 1.00000
203 -2.8891 1.00000
204 -2.8876 1.00000
205 -2.8229 1.00000
206 -2.7985 1.00000
207 -2.7784 1.00000
208 -2.7747 1.00000
209 -2.6978 1.00000
210 -2.6752 1.00000
211 -2.6662 1.00000
212 -2.6541 1.00000
213 -2.6144 1.00000
214 -2.4090 1.00000
215 -2.4031 1.00000
216 -2.3901 1.00000
217 -2.3257 1.00000
218 -2.3183 1.00000
219 -2.3147 1.00000
220 -2.3122 1.00000
221 -2.3096 1.00000
222 -2.3068 1.00000
223 -2.2821 1.00000
224 -2.2768 1.00000
225 -2.2714 1.00000
226 -2.2270 1.00000
227 -2.2252 1.00000
228 -2.2135 1.00000
229 -2.2064 1.00000
230 -2.1750 1.00000
231 -2.1669 1.00000
232 -2.1609 1.00000
233 -2.1572 1.00000
234 -2.1539 1.00000
235 -2.1513 1.00000
236 -2.1363 1.00000
237 -2.1271 1.00000
238 -2.1174 1.00000
239 -2.0469 1.00000
240 -2.0420 1.00000
241 -2.0357 1.00000
242 -2.0320 1.00000
243 -2.0239 1.00000
244 -2.0211 1.00000
245 -2.0063 1.00000
246 -1.9876 1.00000
247 -1.9256 1.00000
248 -1.9005 1.00000
249 -1.8966 1.00000
250 -1.8901 1.00000
251 -1.8847 1.00000
252 -1.8768 1.00000
253 -1.8681 1.00000
254 -1.8643 1.00000
255 -1.8528 1.00000
256 -1.8375 1.00000
257 -1.8364 1.00000
258 -1.8003 1.00000
259 -1.7967 1.00000
260 -1.7942 1.00000
261 -1.7548 1.00000
262 -1.5722 1.00000
263 -1.5550 1.00000
264 -1.4935 1.00000
265 -1.4566 1.00000
266 -1.4453 1.00000
267 -1.4363 1.00000
268 -1.3951 1.00000
269 -1.3937 1.00000
270 -1.3882 1.00000
271 -1.3844 1.00000
272 -1.3804 1.00000
273 -1.3649 1.00000
274 -1.2863 1.00000
275 -1.2801 1.00000
276 -1.2678 1.00000
277 -1.1863 1.00000
278 -1.1798 1.00000
279 -1.1781 1.00000
280 -1.1749 1.00000
281 -1.1727 1.00000
282 -1.1703 1.00000
283 -1.1588 1.00000
284 -1.1433 1.00000
285 -1.1169 1.00000
286 -1.0505 1.00000
287 -1.0440 1.00000
288 -1.0269 1.00000
289 -1.0209 1.00000
290 -1.0189 1.00000
291 -1.0137 1.00000
292 -1.0108 1.00000
293 -1.0041 1.00000
294 -1.0023 1.00000
295 -0.9980 1.00000
296 -0.9910 1.00000
297 -0.9797 1.00000
298 -0.9753 1.00000
299 -0.9708 1.00000
300 -0.9647 1.00000
301 -0.9095 1.00000
302 -0.8986 1.00000
303 -0.8617 1.00000
304 -0.8055 1.00000
305 -0.7247 1.00000
306 -0.7191 1.00000
307 -0.7166 1.00000
308 -0.7101 1.00000
309 -0.7038 1.00000
310 -0.6975 1.00000
311 -0.6087 1.00000
312 -0.6047 1.00000
313 -0.6017 1.00000
314 -0.5323 1.00000
315 -0.5293 1.00000
316 -0.5264 1.00000
317 -0.5261 1.00000
318 -0.5201 1.00000
319 -0.5088 1.00000
320 -0.4968 1.00000
321 -0.4912 1.00000
322 -0.4846 1.00000
323 -0.4387 1.00000
324 -0.4277 1.00000
325 -0.4269 1.00000
326 -0.4227 1.00000
327 -0.4222 1.00000
328 -0.4205 1.00000
329 -0.3826 1.00000
330 -0.3775 1.00000
331 -0.3753 1.00000
332 -0.3709 1.00001
333 -0.3672 1.00001
334 -0.3663 1.00001
335 -0.3600 1.00003
336 -0.3572 1.00004
337 -0.3528 1.00006
338 -0.3506 1.00008
339 -0.3449 1.00015
340 -0.3306 1.00064
341 -0.3255 1.00102
342 -0.3071 1.00462
343 -0.2660 1.03380
344 -0.0881 -0.00369
345 -0.0846 -0.00280
346 -0.0794 -0.00183
347 -0.0765 -0.00143
348 -0.0710 -0.00087
349 -0.0663 -0.00056
350 -0.0350 -0.00002
351 -0.0299 -0.00001
352 -0.0271 -0.00001
353 0.2554 -0.00000
354 0.2566 -0.00000
355 0.2631 -0.00000
356 0.2664 -0.00000
357 0.2688 -0.00000
358 0.2723 -0.00000
359 0.4843 -0.00000
360 0.4875 -0.00000
361 0.4934 -0.00000
362 0.4965 -0.00000
363 0.4989 -0.00000
364 0.5014 -0.00000
365 0.5998 -0.00000
366 0.6241 -0.00000
367 0.6445 -0.00000
368 1.0178 -0.00000
369 1.0438 -0.00000
370 1.1110 -0.00000
371 1.3890 0.00000
372 1.5233 0.00000
373 1.5342 0.00000
374 1.5403 0.00000
375 1.5558 0.00000
376 1.6125 0.00000
377 1.7166 0.00000
378 2.5701 0.00000
379 2.5917 0.00000
380 2.6380 0.00000
381 2.7034 0.00000
382 2.7369 0.00000
383 2.7987 0.00000
384 3.1048 0.00000
385 3.1082 0.00000
386 3.1140 0.00000
387 3.5757 0.00000
388 3.5833 0.00000
389 3.5896 0.00000
390 3.7455 0.00000
391 3.8073 0.00000
392 3.8221 0.00000
393 3.8328 0.00000
394 3.8602 0.00000
395 3.8834 0.00000
396 4.0442 0.00000
397 4.0517 0.00000
398 4.0783 0.00000
399 4.4480 0.00000
400 4.4551 0.00000
401 4.4727 0.00000
402 4.7025 0.00000
403 4.7267 0.00000
404 4.7560 0.00000
405 4.7695 0.00000
406 4.9352 0.00000
407 5.1528 0.00000
408 5.2587 0.00000
409 5.3672 0.00000
410 5.3894 0.00000
411 5.4489 0.00000
412 5.5133 0.00000
413 5.6359 0.00000
414 5.7351 0.00000
415 5.7500 0.00000
416 5.7724 0.00000
417 5.8537 0.00000
418 5.8995 0.00000
419 5.9050 0.00000
420 5.9933 0.00000
421 6.0208 0.00000
422 6.0515 0.00000
423 6.0806 0.00000
424 6.1454 0.00000
425 6.2254 0.00000
426 6.3673 0.00000
427 6.4003 0.00000
428 6.4400 0.00000
429 6.4669 0.00000
430 6.4718 0.00000
431 6.4951 0.00000
432 6.5091 0.00000
433 6.5462 0.00000
434 6.5797 0.00000
435 6.6421 0.00000
436 6.6639 0.00000
437 6.7067 0.00000
438 6.8299 0.00000
439 6.8956 0.00000
440 6.9491 0.00000
441 7.0152 0.00000
442 7.0410 0.00000
443 7.2201 0.00000
444 7.2375 0.00000
445 7.3139 0.00000
446 7.3887 0.00000
447 7.4571 0.00000
448 7.5111 0.00000
Fermi energy: -0.1991312310
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5400 1.00000
2 -21.2212 1.00000
3 -20.6756 1.00000
4 -19.5701 1.00000
5 -11.8710 1.00000
6 -9.8000 1.00000
7 -9.4637 1.00000
8 -8.4417 1.00000
9 -8.4272 1.00000
10 -7.9619 1.00000
11 -7.9590 1.00000
12 -7.9568 1.00000
13 -7.9557 1.00000
14 -7.9538 1.00000
15 -7.9498 1.00000
16 -7.3572 1.00000
17 -7.2806 1.00000
18 -7.2302 1.00000
19 -7.0287 1.00000
20 -7.0275 1.00000
21 -7.0243 1.00000
22 -6.8872 1.00000
23 -6.8845 1.00000
24 -6.8843 1.00000
25 -6.8821 1.00000
26 -6.8760 1.00000
27 -6.8678 1.00000
28 -6.8653 1.00000
29 -6.8635 1.00000
30 -6.8612 1.00000
31 -6.6599 1.00000
32 -6.6115 1.00000
33 -6.4239 1.00000
34 -6.4226 1.00000
35 -6.4211 1.00000
36 -6.1408 1.00000
37 -6.1234 1.00000
38 -6.1227 1.00000
39 -6.1193 1.00000
40 -6.1183 1.00000
41 -6.1154 1.00000
42 -6.1133 1.00000
43 -6.1111 1.00000
44 -6.1102 1.00000
45 -6.1087 1.00000
46 -6.1067 1.00000
47 -6.1046 1.00000
48 -6.1033 1.00000
49 -6.1004 1.00000
50 -6.0982 1.00000
51 -6.0191 1.00000
52 -6.0148 1.00000
53 -6.0134 1.00000
54 -5.9577 1.00000
55 -5.9548 1.00000
56 -5.9531 1.00000
57 -5.9508 1.00000
58 -5.9493 1.00000
59 -5.9465 1.00000
60 -5.7925 1.00000
61 -5.7621 1.00000
62 -5.7590 1.00000
63 -5.7561 1.00000
64 -5.7522 1.00000
65 -5.7484 1.00000
66 -5.6377 1.00000
67 -5.6352 1.00000
68 -5.6310 1.00000
69 -5.6294 1.00000
70 -5.6270 1.00000
71 -5.6259 1.00000
72 -5.3464 1.00000
73 -5.2858 1.00000
74 -5.2848 1.00000
75 -5.2822 1.00000
76 -5.2802 1.00000
77 -5.2789 1.00000
78 -5.2581 1.00000
79 -5.1915 1.00000
80 -5.1878 1.00000
81 -5.1518 1.00000
82 -5.1401 1.00000
83 -5.1319 1.00000
84 -5.1214 1.00000
85 -5.1181 1.00000
86 -5.1162 1.00000
87 -5.1007 1.00000
88 -5.0833 1.00000
89 -5.0802 1.00000
90 -5.0774 1.00000
91 -5.0768 1.00000
92 -5.0758 1.00000
93 -5.0519 1.00000
94 -4.7262 1.00000
95 -4.6819 1.00000
96 -4.6773 1.00000
97 -4.6690 1.00000
98 -4.6666 1.00000
99 -4.6632 1.00000
100 -4.6374 1.00000
101 -4.6213 1.00000
102 -4.6174 1.00000
103 -4.6139 1.00000
104 -4.6112 1.00000
105 -4.6093 1.00000
106 -4.6076 1.00000
107 -4.6059 1.00000
108 -4.6048 1.00000
109 -4.6034 1.00000
110 -4.5982 1.00000
111 -4.5886 1.00000
112 -4.5600 1.00000
113 -4.4860 1.00000
114 -4.4791 1.00000
115 -4.4754 1.00000
116 -4.4746 1.00000
117 -4.4710 1.00000
118 -4.4631 1.00000
119 -4.2156 1.00000
120 -4.2100 1.00000
121 -4.1917 1.00000
122 -4.1899 1.00000
123 -4.1840 1.00000
124 -4.1774 1.00000
125 -4.1745 1.00000
126 -4.1706 1.00000
127 -4.1673 1.00000
128 -4.1033 1.00000
129 -4.1020 1.00000
130 -4.0965 1.00000
131 -4.0594 1.00000
132 -4.0398 1.00000
133 -4.0337 1.00000
134 -4.0280 1.00000
135 -4.0249 1.00000
136 -4.0189 1.00000
137 -4.0181 1.00000
138 -3.9414 1.00000
139 -3.8862 1.00000
140 -3.8831 1.00000
141 -3.8820 1.00000
142 -3.8781 1.00000
143 -3.8718 1.00000
144 -3.8696 1.00000
145 -3.8630 1.00000
146 -3.8628 1.00000
147 -3.8004 1.00000
148 -3.7516 1.00000
149 -3.7498 1.00000
150 -3.6551 1.00000
151 -3.6516 1.00000
152 -3.6464 1.00000
153 -3.6462 1.00000
154 -3.6427 1.00000
155 -3.6368 1.00000
156 -3.5581 1.00000
157 -3.5551 1.00000
158 -3.5483 1.00000
159 -3.5076 1.00000
160 -3.4802 1.00000
161 -3.4000 1.00000
162 -3.3964 1.00000
163 -3.3927 1.00000
164 -3.3897 1.00000
165 -3.3866 1.00000
166 -3.3848 1.00000
167 -3.3169 1.00000
168 -3.2906 1.00000
169 -3.2895 1.00000
170 -3.2818 1.00000
171 -3.2772 1.00000
172 -3.2742 1.00000
173 -3.2679 1.00000
174 -3.2377 1.00000
175 -3.2305 1.00000
176 -3.2199 1.00000
177 -3.2151 1.00000
178 -3.2060 1.00000
179 -3.2030 1.00000
180 -3.1992 1.00000
181 -3.1972 1.00000
182 -3.1959 1.00000
183 -3.1920 1.00000
184 -3.1891 1.00000
185 -3.1881 1.00000
186 -3.1863 1.00000
187 -3.1857 1.00000
188 -3.1824 1.00000
189 -3.1783 1.00000
190 -3.1762 1.00000
191 -3.1714 1.00000
192 -3.1688 1.00000
193 -3.1663 1.00000
194 -3.1359 1.00000
195 -3.0789 1.00000
196 -3.0647 1.00000
197 -3.0573 1.00000
198 -3.0524 1.00000
199 -3.0500 1.00000
200 -3.0335 1.00000
201 -3.0210 1.00000
202 -2.9992 1.00000
203 -2.9955 1.00000
204 -2.9864 1.00000
205 -2.9807 1.00000
206 -2.9777 1.00000
207 -2.9313 1.00000
208 -2.9135 1.00000
209 -2.8986 1.00000
210 -2.8947 1.00000
211 -2.8896 1.00000
212 -2.8738 1.00000
213 -2.8683 1.00000
214 -2.8651 1.00000
215 -2.8585 1.00000
216 -2.6778 1.00000
217 -2.6136 1.00000
218 -2.5077 1.00000
219 -2.4943 1.00000
220 -2.4932 1.00000
221 -2.4859 1.00000
222 -2.4834 1.00000
223 -2.4807 1.00000
224 -2.4787 1.00000
225 -2.4311 1.00000
226 -2.4270 1.00000
227 -2.4231 1.00000
228 -2.4222 1.00000
229 -2.4191 1.00000
230 -2.4079 1.00000
231 -2.3695 1.00000
232 -2.3631 1.00000
233 -2.3583 1.00000
234 -2.3059 1.00000
235 -2.2868 1.00000
236 -2.2720 1.00000
237 -2.2227 1.00000
238 -2.2171 1.00000
239 -2.2166 1.00000
240 -2.2123 1.00000
241 -2.2113 1.00000
242 -2.2068 1.00000
243 -2.1351 1.00000
244 -2.1283 1.00000
245 -2.1269 1.00000
246 -2.1183 1.00000
247 -2.0944 1.00000
248 -2.0102 1.00000
249 -1.8467 1.00000
250 -1.8372 1.00000
251 -1.8302 1.00000
252 -1.8266 1.00000
253 -1.8262 1.00000
254 -1.8211 1.00000
255 -1.7861 1.00000
256 -1.7691 1.00000
257 -1.7519 1.00000
258 -1.7481 1.00000
259 -1.7441 1.00000
260 -1.7416 1.00000
261 -1.7403 1.00000
262 -1.7360 1.00000
263 -1.7132 1.00000
264 -1.7125 1.00000
265 -1.7089 1.00000
266 -1.7056 1.00000
267 -1.7039 1.00000
268 -1.6984 1.00000
269 -1.5415 1.00000
270 -1.5372 1.00000
271 -1.5322 1.00000
272 -1.5266 1.00000
273 -1.5257 1.00000
274 -1.5234 1.00000
275 -1.4809 1.00000
276 -1.4683 1.00000
277 -1.4668 1.00000
278 -1.4598 1.00000
279 -1.4529 1.00000
280 -1.4256 1.00000
281 -1.4202 1.00000
282 -1.4124 1.00000
283 -1.4107 1.00000
284 -1.4056 1.00000
285 -1.3903 1.00000
286 -1.3804 1.00000
287 -1.3774 1.00000
288 -1.2784 1.00000
289 -1.2625 1.00000
290 -1.2578 1.00000
291 -1.2543 1.00000
292 -1.2494 1.00000
293 -1.2437 1.00000
294 -1.2380 1.00000
295 -1.1437 1.00000
296 -1.1407 1.00000
297 -1.1373 1.00000
298 -0.9651 1.00000
299 -0.9568 1.00000
300 -0.9345 1.00000
301 -0.7389 1.00000
302 -0.7347 1.00000
303 -0.7315 1.00000
304 -0.7312 1.00000
305 -0.7279 1.00000
306 -0.7267 1.00000
307 -0.6673 1.00000
308 -0.6631 1.00000
309 -0.5887 1.00000
310 -0.5425 1.00000
311 -0.5360 1.00000
312 -0.5317 1.00000
313 -0.5296 1.00000
314 -0.5171 1.00000
315 -0.4822 1.00000
316 -0.4179 1.00000
317 -0.4072 1.00000
318 -0.3854 1.00000
319 -0.3313 1.00060
320 -0.3298 1.00069
321 -0.3283 1.00079
322 -0.2246 0.87523
323 -0.2127 0.72128
324 -0.1683 0.07249
325 -0.1671 0.06231
326 -0.1623 0.02808
327 -0.1619 0.02571
328 -0.1587 0.00777
329 -0.1551 -0.00802
330 -0.1543 -0.01075
331 -0.1523 -0.01738
332 -0.1510 -0.02078
333 -0.1440 -0.03276
334 -0.1421 -0.03425
335 -0.1367 -0.03538
336 -0.0980 -0.00741
337 -0.0974 -0.00713
338 -0.0943 -0.00579
339 0.0418 -0.00000
340 0.0617 -0.00000
341 0.0686 -0.00000
342 0.0791 -0.00000
343 0.0809 -0.00000
344 0.0834 -0.00000
345 0.0850 -0.00000
346 0.0893 -0.00000
347 0.0990 -0.00000
348 0.1024 -0.00000
349 0.1057 -0.00000
350 0.1067 -0.00000
351 0.1091 -0.00000
352 0.1109 -0.00000
353 0.1829 -0.00000
354 0.3874 -0.00000
355 0.3897 -0.00000
356 0.3908 -0.00000
357 0.4143 -0.00000
358 0.4150 -0.00000
359 0.4164 -0.00000
360 0.4740 -0.00000
361 0.7420 -0.00000
362 0.7547 -0.00000
363 0.7789 -0.00000
364 1.4885 0.00000
365 1.8690 0.00000
366 1.8704 0.00000
367 1.8706 0.00000
368 1.8720 0.00000
369 1.8734 0.00000
370 1.8749 0.00000
371 2.1338 0.00000
372 2.1653 0.00000
373 2.1788 0.00000
374 2.1863 0.00000
375 2.1921 0.00000
376 2.1999 0.00000
377 2.2229 0.00000
378 2.2350 0.00000
379 2.3247 0.00000
380 2.3960 0.00000
381 2.4062 0.00000
382 2.4102 0.00000
383 2.4112 0.00000
384 2.4327 0.00000
385 2.4643 0.00000
386 2.5349 0.00000
387 2.5439 0.00000
388 2.5491 0.00000
389 2.8800 0.00000
390 2.8823 0.00000
391 2.8958 0.00000
392 3.4734 0.00000
393 3.5131 0.00000
394 3.5155 0.00000
395 3.5350 0.00000
396 3.5535 0.00000
397 3.5860 0.00000
398 4.3698 0.00000
399 4.4305 0.00000
400 4.4605 0.00000
401 4.4912 0.00000
402 4.5226 0.00000
403 4.5999 0.00000
404 4.7573 0.00000
405 4.9399 0.00000
406 5.0916 0.00000
407 5.2810 0.00000
408 5.3396 0.00000
409 5.3591 0.00000
410 5.3844 0.00000
411 5.3958 0.00000
412 5.4306 0.00000
413 5.4366 0.00000
414 5.5486 0.00000
415 5.7639 0.00000
416 5.8302 0.00000
417 5.8384 0.00000
418 5.8981 0.00000
419 5.9449 0.00000
420 5.9643 0.00000
421 6.0034 0.00000
422 6.1701 0.00000
423 6.2902 0.00000
424 6.3038 0.00000
425 6.3803 0.00000
426 6.3940 0.00000
427 6.4172 0.00000
428 6.4515 0.00000
429 6.4782 0.00000
430 6.5716 0.00000
431 6.7026 0.00000
432 6.7465 0.00000
433 6.8277 0.00000
434 6.8493 0.00000
435 6.8690 0.00000
436 6.9306 0.00000
437 7.0421 0.00000
438 7.1361 0.00000
439 7.1792 0.00000
440 7.1976 0.00000
441 7.2362 0.00000
442 7.3056 0.00000
443 7.3522 0.00000
444 7.4610 0.00000
445 7.5032 0.00000
446 7.5494 0.00000
447 7.5648 0.00000
448 7.5845 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5399 1.00000
2 -21.2212 1.00000
3 -20.6755 1.00000
4 -19.5701 1.00000
5 -11.8709 1.00000
6 -9.5633 1.00000
7 -9.4571 1.00000
8 -8.8725 1.00000
9 -8.4353 1.00000
10 -8.2622 1.00000
11 -8.2604 1.00000
12 -8.1952 1.00000
13 -7.5618 1.00000
14 -7.3745 1.00000
15 -7.3718 1.00000
16 -7.2750 1.00000
17 -7.2425 1.00000
18 -7.0722 1.00000
19 -7.0443 1.00000
20 -7.0372 1.00000
21 -7.0306 1.00000
22 -7.0254 1.00000
23 -6.8579 1.00000
24 -6.8555 1.00000
25 -6.8010 1.00000
26 -6.7004 1.00000
27 -6.6986 1.00000
28 -6.6698 1.00000
29 -6.6630 1.00000
30 -6.6361 1.00000
31 -6.6308 1.00000
32 -6.6247 1.00000
33 -6.5296 1.00000
34 -6.5220 1.00000
35 -6.4844 1.00000
36 -6.4166 1.00000
37 -6.4148 1.00000
38 -6.3991 1.00000
39 -6.3095 1.00000
40 -6.2990 1.00000
41 -6.2971 1.00000
42 -6.2724 1.00000
43 -6.2684 1.00000
44 -6.1631 1.00000
45 -6.1575 1.00000
46 -6.1471 1.00000
47 -6.1093 1.00000
48 -6.0569 1.00000
49 -6.0500 1.00000
50 -5.9868 1.00000
51 -5.9847 1.00000
52 -5.9600 1.00000
53 -5.9564 1.00000
54 -5.9372 1.00000
55 -5.9333 1.00000
56 -5.9227 1.00000
57 -5.9102 1.00000
58 -5.8971 1.00000
59 -5.8951 1.00000
60 -5.8881 1.00000
61 -5.8825 1.00000
62 -5.8793 1.00000
63 -5.8751 1.00000
64 -5.8000 1.00000
65 -5.7985 1.00000
66 -5.7277 1.00000
67 -5.7248 1.00000
68 -5.6698 1.00000
69 -5.6381 1.00000
70 -5.6284 1.00000
71 -5.5551 1.00000
72 -5.5496 1.00000
73 -5.5392 1.00000
74 -5.5352 1.00000
75 -5.4695 1.00000
76 -5.4679 1.00000
77 -5.3602 1.00000
78 -5.3465 1.00000
79 -5.2908 1.00000
80 -5.2358 1.00000
81 -5.2213 1.00000
82 -5.1702 1.00000
83 -5.1675 1.00000
84 -5.1220 1.00000
85 -5.1096 1.00000
86 -5.0831 1.00000
87 -5.0200 1.00000
88 -5.0116 1.00000
89 -4.9968 1.00000
90 -4.9898 1.00000
91 -4.9523 1.00000
92 -4.9494 1.00000
93 -4.9277 1.00000
94 -4.9119 1.00000
95 -4.8836 1.00000
96 -4.8284 1.00000
97 -4.8242 1.00000
98 -4.7718 1.00000
99 -4.7623 1.00000
100 -4.7257 1.00000
101 -4.7197 1.00000
102 -4.6971 1.00000
103 -4.6949 1.00000
104 -4.6894 1.00000
105 -4.6577 1.00000
106 -4.6465 1.00000
107 -4.6165 1.00000
108 -4.5691 1.00000
109 -4.5658 1.00000
110 -4.5391 1.00000
111 -4.5147 1.00000
112 -4.4987 1.00000
113 -4.4932 1.00000
114 -4.4499 1.00000
115 -4.4438 1.00000
116 -4.4133 1.00000
117 -4.3189 1.00000
118 -4.3115 1.00000
119 -4.3014 1.00000
120 -4.2707 1.00000
121 -4.2640 1.00000
122 -4.2053 1.00000
123 -4.1948 1.00000
124 -4.1259 1.00000
125 -4.1112 1.00000
126 -4.1080 1.00000
127 -4.1037 1.00000
128 -4.0743 1.00000
129 -4.0717 1.00000
130 -4.0250 1.00000
131 -4.0077 1.00000
132 -4.0003 1.00000
133 -3.9976 1.00000
134 -3.9873 1.00000
135 -3.9560 1.00000
136 -3.9345 1.00000
137 -3.9293 1.00000
138 -3.9134 1.00000
139 -3.8997 1.00000
140 -3.8794 1.00000
141 -3.8770 1.00000
142 -3.8670 1.00000
143 -3.8373 1.00000
144 -3.8133 1.00000
145 -3.7633 1.00000
146 -3.7140 1.00000
147 -3.7115 1.00000
148 -3.6976 1.00000
149 -3.6962 1.00000
150 -3.6871 1.00000
151 -3.6811 1.00000
152 -3.6579 1.00000
153 -3.6312 1.00000
154 -3.6107 1.00000
155 -3.5977 1.00000
156 -3.5752 1.00000
157 -3.5702 1.00000
158 -3.5543 1.00000
159 -3.5375 1.00000
160 -3.5148 1.00000
161 -3.5029 1.00000
162 -3.4928 1.00000
163 -3.4892 1.00000
164 -3.4859 1.00000
165 -3.4761 1.00000
166 -3.4695 1.00000
167 -3.4433 1.00000
168 -3.4302 1.00000
169 -3.4257 1.00000
170 -3.4042 1.00000
171 -3.3736 1.00000
172 -3.3642 1.00000
173 -3.3552 1.00000
174 -3.3413 1.00000
175 -3.3283 1.00000
176 -3.3224 1.00000
177 -3.3111 1.00000
178 -3.3017 1.00000
179 -3.2884 1.00000
180 -3.2839 1.00000
181 -3.2666 1.00000
182 -3.2327 1.00000
183 -3.2063 1.00000
184 -3.1969 1.00000
185 -3.1850 1.00000
186 -3.1712 1.00000
187 -3.1674 1.00000
188 -3.1588 1.00000
189 -3.1429 1.00000
190 -3.1355 1.00000
191 -3.1276 1.00000
192 -3.1232 1.00000
193 -3.1197 1.00000
194 -3.1008 1.00000
195 -3.0925 1.00000
196 -3.0892 1.00000
197 -3.0806 1.00000
198 -3.0227 1.00000
199 -3.0140 1.00000
200 -2.9503 1.00000
201 -2.9240 1.00000
202 -2.8969 1.00000
203 -2.8718 1.00000
204 -2.8397 1.00000
205 -2.8299 1.00000
206 -2.8184 1.00000
207 -2.8053 1.00000
208 -2.7714 1.00000
209 -2.7453 1.00000
210 -2.7107 1.00000
211 -2.7051 1.00000
212 -2.6996 1.00000
213 -2.6818 1.00000
214 -2.6315 1.00000
215 -2.6079 1.00000
216 -2.5477 1.00000
217 -2.5365 1.00000
218 -2.5306 1.00000
219 -2.5188 1.00000
220 -2.4893 1.00000
221 -2.4763 1.00000
222 -2.3753 1.00000
223 -2.3696 1.00000
224 -2.3663 1.00000
225 -2.3634 1.00000
226 -2.3607 1.00000
227 -2.3566 1.00000
228 -2.3515 1.00000
229 -2.3335 1.00000
230 -2.3288 1.00000
231 -2.3229 1.00000
232 -2.3159 1.00000
233 -2.2914 1.00000
234 -2.2706 1.00000
235 -2.2561 1.00000
236 -2.2502 1.00000
237 -2.2291 1.00000
238 -2.1643 1.00000
239 -2.1626 1.00000
240 -2.1466 1.00000
241 -2.1380 1.00000
242 -2.1020 1.00000
243 -2.0951 1.00000
244 -2.0703 1.00000
245 -2.0199 1.00000
246 -1.9813 1.00000
247 -1.9558 1.00000
248 -1.9328 1.00000
249 -1.9184 1.00000
250 -1.9079 1.00000
251 -1.8898 1.00000
252 -1.8800 1.00000
253 -1.7995 1.00000
254 -1.7907 1.00000
255 -1.7744 1.00000
256 -1.7447 1.00000
257 -1.7010 1.00000
258 -1.6986 1.00000
259 -1.6107 1.00000
260 -1.5949 1.00000
261 -1.5899 1.00000
262 -1.5672 1.00000
263 -1.5638 1.00000
264 -1.5492 1.00000
265 -1.5462 1.00000
266 -1.5032 1.00000
267 -1.4927 1.00000
268 -1.4233 1.00000
269 -1.4046 1.00000
270 -1.3865 1.00000
271 -1.3823 1.00000
272 -1.3779 1.00000
273 -1.3670 1.00000
274 -1.3340 1.00000
275 -1.3205 1.00000
276 -1.3072 1.00000
277 -1.3024 1.00000
278 -1.2973 1.00000
279 -1.2934 1.00000
280 -1.2823 1.00000
281 -1.2609 1.00000
282 -1.2539 1.00000
283 -1.2437 1.00000
284 -1.2126 1.00000
285 -1.2014 1.00000
286 -1.1736 1.00000
287 -1.1675 1.00000
288 -1.1444 1.00000
289 -1.1314 1.00000
290 -1.0957 1.00000
291 -1.0907 1.00000
292 -1.0494 1.00000
293 -1.0319 1.00000
294 -1.0309 1.00000
295 -1.0284 1.00000
296 -1.0187 1.00000
297 -0.9915 1.00000
298 -0.8703 1.00000
299 -0.8658 1.00000
300 -0.8280 1.00000
301 -0.8153 1.00000
302 -0.8086 1.00000
303 -0.8019 1.00000
304 -0.7735 1.00000
305 -0.7552 1.00000
306 -0.7447 1.00000
307 -0.6990 1.00000
308 -0.6899 1.00000
309 -0.6723 1.00000
310 -0.6420 1.00000
311 -0.6271 1.00000
312 -0.6243 1.00000
313 -0.6147 1.00000
314 -0.5744 1.00000
315 -0.5625 1.00000
316 -0.5593 1.00000
317 -0.5161 1.00000
318 -0.5111 1.00000
319 -0.5036 1.00000
320 -0.4957 1.00000
321 -0.4468 1.00000
322 -0.4406 1.00000
323 -0.4091 1.00000
324 -0.4070 1.00000
325 -0.3875 1.00000
326 -0.3826 1.00000
327 -0.3801 1.00000
328 -0.3649 1.00001
329 -0.3625 1.00002
330 -0.3324 1.00053
331 -0.3266 1.00092
332 -0.3173 1.00209
333 -0.3156 1.00240
334 -0.3129 1.00297
335 -0.3001 1.00751
336 -0.2906 1.01333
337 -0.2087 0.65920
338 -0.1905 0.35680
339 -0.1869 0.30023
340 -0.1831 0.24341
341 -0.1340 -0.03461
342 -0.1288 -0.03150
343 -0.1227 -0.02634
344 -0.1148 -0.01909
345 -0.1132 -0.01773
346 -0.1104 -0.01539
347 -0.0836 -0.00259
348 -0.0811 -0.00211
349 0.0390 -0.00000
350 0.0737 -0.00000
351 0.0798 -0.00000
352 0.1053 -0.00000
353 0.1078 -0.00000
354 0.1356 -0.00000
355 0.1393 -0.00000
356 0.1510 -0.00000
357 0.3452 -0.00000
358 0.4571 -0.00000
359 0.4785 -0.00000
360 0.4802 -0.00000
361 0.5765 -0.00000
362 0.6107 -0.00000
363 0.6607 -0.00000
364 0.6657 -0.00000
365 0.7127 -0.00000
366 1.2693 0.00000
367 1.3892 0.00000
368 1.4224 0.00000
369 1.4476 0.00000
370 1.5580 0.00000
371 1.6222 0.00000
372 1.6934 0.00000
373 1.7620 0.00000
374 1.7888 0.00000
375 1.7973 0.00000
376 1.9045 0.00000
377 1.9549 0.00000
378 2.1179 0.00000
379 2.1262 0.00000
380 2.2997 0.00000
381 2.3112 0.00000
382 2.7552 0.00000
383 2.7829 0.00000
384 2.8034 0.00000
385 2.8386 0.00000
386 3.0178 0.00000
387 3.0884 0.00000
388 3.3323 0.00000
389 3.3359 0.00000
390 3.3607 0.00000
391 3.3865 0.00000
392 3.7732 0.00000
393 3.8268 0.00000
394 3.9732 0.00000
395 4.0026 0.00000
396 4.0544 0.00000
397 4.1093 0.00000
398 4.1298 0.00000
399 4.2556 0.00000
400 4.2795 0.00000
401 4.7127 0.00000
402 4.9440 0.00000
403 5.0593 0.00000
404 5.0682 0.00000
405 5.1165 0.00000
406 5.2447 0.00000
407 5.2786 0.00000
408 5.3640 0.00000
409 5.4250 0.00000
410 5.4490 0.00000
411 5.4836 0.00000
412 5.5198 0.00000
413 5.5779 0.00000
414 5.7494 0.00000
415 5.7680 0.00000
416 5.8132 0.00000
417 5.8857 0.00000
418 5.9384 0.00000
419 5.9594 0.00000
420 5.9727 0.00000
421 5.9945 0.00000
422 6.0013 0.00000
423 6.0150 0.00000
424 6.0234 0.00000
425 6.0732 0.00000
426 6.0997 0.00000
427 6.2086 0.00000
428 6.2720 0.00000
429 6.3864 0.00000
430 6.4696 0.00000
431 6.5009 0.00000
432 6.5837 0.00000
433 6.6575 0.00000
434 6.7182 0.00000
435 6.7432 0.00000
436 6.7751 0.00000
437 6.7979 0.00000
438 6.8397 0.00000
439 6.8497 0.00000
440 6.8872 0.00000
441 6.9090 0.00000
442 6.9568 0.00000
443 6.9661 0.00000
444 6.9751 0.00000
445 7.0590 0.00000
446 7.1743 0.00000
447 7.2455 0.00000
448 7.2955 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5399 1.00000
2 -21.2212 1.00000
3 -20.6755 1.00000
4 -19.5701 1.00000
5 -11.8709 1.00000
6 -9.5631 1.00000
7 -9.4572 1.00000
8 -8.8723 1.00000
9 -8.4354 1.00000
10 -8.2629 1.00000
11 -8.2598 1.00000
12 -8.1951 1.00000
13 -7.5609 1.00000
14 -7.3735 1.00000
15 -7.3721 1.00000
16 -7.2820 1.00000
17 -7.2398 1.00000
18 -7.0722 1.00000
19 -7.0443 1.00000
20 -7.0360 1.00000
21 -7.0303 1.00000
22 -7.0234 1.00000
23 -6.8576 1.00000
24 -6.8558 1.00000
25 -6.8011 1.00000
26 -6.7011 1.00000
27 -6.6985 1.00000
28 -6.6774 1.00000
29 -6.6520 1.00000
30 -6.6363 1.00000
31 -6.6312 1.00000
32 -6.6229 1.00000
33 -6.5317 1.00000
34 -6.5229 1.00000
35 -6.4855 1.00000
36 -6.4163 1.00000
37 -6.4148 1.00000
38 -6.3994 1.00000
39 -6.3112 1.00000
40 -6.2979 1.00000
41 -6.2964 1.00000
42 -6.2712 1.00000
43 -6.2690 1.00000
44 -6.1629 1.00000
45 -6.1579 1.00000
46 -6.1438 1.00000
47 -6.1043 1.00000
48 -6.0604 1.00000
49 -6.0486 1.00000
50 -5.9900 1.00000
51 -5.9864 1.00000
52 -5.9641 1.00000
53 -5.9576 1.00000
54 -5.9403 1.00000
55 -5.9334 1.00000
56 -5.9183 1.00000
57 -5.9084 1.00000
58 -5.8979 1.00000
59 -5.8955 1.00000
60 -5.8903 1.00000
61 -5.8807 1.00000
62 -5.8774 1.00000
63 -5.8757 1.00000
64 -5.8050 1.00000
65 -5.7980 1.00000
66 -5.7280 1.00000
67 -5.7260 1.00000
68 -5.6643 1.00000
69 -5.6412 1.00000
70 -5.6275 1.00000
71 -5.5588 1.00000
72 -5.5493 1.00000
73 -5.5391 1.00000
74 -5.5364 1.00000
75 -5.4703 1.00000
76 -5.4674 1.00000
77 -5.3719 1.00000
78 -5.3471 1.00000
79 -5.2905 1.00000
80 -5.2310 1.00000
81 -5.2089 1.00000
82 -5.1707 1.00000
83 -5.1662 1.00000
84 -5.1209 1.00000
85 -5.1170 1.00000
86 -5.0817 1.00000
87 -5.0204 1.00000
88 -5.0136 1.00000
89 -4.9939 1.00000
90 -4.9860 1.00000
91 -4.9504 1.00000
92 -4.9478 1.00000
93 -4.9260 1.00000
94 -4.9191 1.00000
95 -4.8793 1.00000
96 -4.8279 1.00000
97 -4.8241 1.00000
98 -4.7695 1.00000
99 -4.7642 1.00000
100 -4.7282 1.00000
101 -4.7196 1.00000
102 -4.6977 1.00000
103 -4.6894 1.00000
104 -4.6865 1.00000
105 -4.6679 1.00000
106 -4.6451 1.00000
107 -4.6039 1.00000
108 -4.5697 1.00000
109 -4.5651 1.00000
110 -4.5349 1.00000
111 -4.5266 1.00000
112 -4.5011 1.00000
113 -4.4946 1.00000
114 -4.4497 1.00000
115 -4.4457 1.00000
116 -4.4131 1.00000
117 -4.3142 1.00000
118 -4.3097 1.00000
119 -4.3053 1.00000
120 -4.2695 1.00000
121 -4.2657 1.00000
122 -4.2082 1.00000
123 -4.1950 1.00000
124 -4.1267 1.00000
125 -4.1122 1.00000
126 -4.1095 1.00000
127 -4.1078 1.00000
128 -4.0724 1.00000
129 -4.0667 1.00000
130 -4.0179 1.00000
131 -4.0139 1.00000
132 -3.9993 1.00000
133 -3.9982 1.00000
134 -3.9923 1.00000
135 -3.9612 1.00000
136 -3.9413 1.00000
137 -3.9279 1.00000
138 -3.9140 1.00000
139 -3.9001 1.00000
140 -3.8775 1.00000
141 -3.8751 1.00000
142 -3.8540 1.00000
143 -3.8290 1.00000
144 -3.8127 1.00000
145 -3.7687 1.00000
146 -3.7129 1.00000
147 -3.7053 1.00000
148 -3.7002 1.00000
149 -3.6971 1.00000
150 -3.6880 1.00000
151 -3.6815 1.00000
152 -3.6571 1.00000
153 -3.6315 1.00000
154 -3.6103 1.00000
155 -3.5991 1.00000
156 -3.5742 1.00000
157 -3.5682 1.00000
158 -3.5521 1.00000
159 -3.5407 1.00000
160 -3.5147 1.00000
161 -3.4990 1.00000
162 -3.4909 1.00000
163 -3.4886 1.00000
164 -3.4821 1.00000
165 -3.4764 1.00000
166 -3.4644 1.00000
167 -3.4383 1.00000
168 -3.4342 1.00000
169 -3.4257 1.00000
170 -3.3997 1.00000
171 -3.3690 1.00000
172 -3.3624 1.00000
173 -3.3552 1.00000
174 -3.3339 1.00000
175 -3.3253 1.00000
176 -3.3193 1.00000
177 -3.3131 1.00000
178 -3.3023 1.00000
179 -3.2883 1.00000
180 -3.2836 1.00000
181 -3.2633 1.00000
182 -3.2349 1.00000
183 -3.2062 1.00000
184 -3.1994 1.00000
185 -3.1865 1.00000
186 -3.1755 1.00000
187 -3.1678 1.00000
188 -3.1534 1.00000
189 -3.1471 1.00000
190 -3.1352 1.00000
191 -3.1294 1.00000
192 -3.1266 1.00000
193 -3.1237 1.00000
194 -3.1074 1.00000
195 -3.0952 1.00000
196 -3.0893 1.00000
197 -3.0817 1.00000
198 -3.0337 1.00000
199 -3.0220 1.00000
200 -2.9415 1.00000
201 -2.9230 1.00000
202 -2.9074 1.00000
203 -2.8675 1.00000
204 -2.8391 1.00000
205 -2.8320 1.00000
206 -2.8172 1.00000
207 -2.8074 1.00000
208 -2.7817 1.00000
209 -2.7322 1.00000
210 -2.7230 1.00000
211 -2.7063 1.00000
212 -2.6997 1.00000
213 -2.6758 1.00000
214 -2.6329 1.00000
215 -2.6021 1.00000
216 -2.5446 1.00000
217 -2.5348 1.00000
218 -2.5278 1.00000
219 -2.5208 1.00000
220 -2.5134 1.00000
221 -2.4753 1.00000
222 -2.3741 1.00000
223 -2.3711 1.00000
224 -2.3666 1.00000
225 -2.3647 1.00000
226 -2.3589 1.00000
227 -2.3561 1.00000
228 -2.3518 1.00000
229 -2.3384 1.00000
230 -2.3274 1.00000
231 -2.3232 1.00000
232 -2.3044 1.00000
233 -2.2876 1.00000
234 -2.2645 1.00000
235 -2.2620 1.00000
236 -2.2505 1.00000
237 -2.2344 1.00000
238 -2.1598 1.00000
239 -2.1548 1.00000
240 -2.1520 1.00000
241 -2.1452 1.00000
242 -2.1050 1.00000
243 -2.0913 1.00000
244 -2.0642 1.00000
245 -1.9998 1.00000
246 -1.9803 1.00000
247 -1.9549 1.00000
248 -1.9403 1.00000
249 -1.9224 1.00000
250 -1.9069 1.00000
251 -1.8887 1.00000
252 -1.8809 1.00000
253 -1.8020 1.00000
254 -1.7927 1.00000
255 -1.7734 1.00000
256 -1.7622 1.00000
257 -1.7004 1.00000
258 -1.6970 1.00000
259 -1.6134 1.00000
260 -1.5962 1.00000
261 -1.5922 1.00000
262 -1.5678 1.00000
263 -1.5596 1.00000
264 -1.5491 1.00000
265 -1.5464 1.00000
266 -1.5037 1.00000
267 -1.4879 1.00000
268 -1.4192 1.00000
269 -1.4056 1.00000
270 -1.3841 1.00000
271 -1.3814 1.00000
272 -1.3735 1.00000
273 -1.3642 1.00000
274 -1.3352 1.00000
275 -1.3249 1.00000
276 -1.3064 1.00000
277 -1.3009 1.00000
278 -1.2990 1.00000
279 -1.2937 1.00000
280 -1.2823 1.00000
281 -1.2611 1.00000
282 -1.2548 1.00000
283 -1.2385 1.00000
284 -1.2259 1.00000
285 -1.1974 1.00000
286 -1.1777 1.00000
287 -1.1679 1.00000
288 -1.1469 1.00000
289 -1.1367 1.00000
290 -1.0962 1.00000
291 -1.0905 1.00000
292 -1.0490 1.00000
293 -1.0321 1.00000
294 -1.0311 1.00000
295 -1.0222 1.00000
296 -1.0173 1.00000
297 -0.9949 1.00000
298 -0.8706 1.00000
299 -0.8637 1.00000
300 -0.8301 1.00000
301 -0.8160 1.00000
302 -0.8081 1.00000
303 -0.8012 1.00000
304 -0.7593 1.00000
305 -0.7551 1.00000
306 -0.7472 1.00000
307 -0.6995 1.00000
308 -0.6896 1.00000
309 -0.6746 1.00000
310 -0.6385 1.00000
311 -0.6291 1.00000
312 -0.6243 1.00000
313 -0.6078 1.00000
314 -0.5749 1.00000
315 -0.5624 1.00000
316 -0.5593 1.00000
317 -0.5205 1.00000
318 -0.5072 1.00000
319 -0.5061 1.00000
320 -0.4927 1.00000
321 -0.4479 1.00000
322 -0.4414 1.00000
323 -0.4127 1.00000
324 -0.4067 1.00000
325 -0.3855 1.00000
326 -0.3831 1.00000
327 -0.3771 1.00000
328 -0.3658 1.00001
329 -0.3621 1.00002
330 -0.3333 1.00049
331 -0.3255 1.00102
332 -0.3206 1.00158
333 -0.3157 1.00238
334 -0.3108 1.00350
335 -0.3024 1.00643
336 -0.2882 1.01513
337 -0.2112 0.69846
338 -0.1921 0.38165
339 -0.1874 0.30678
340 -0.1830 0.24228
341 -0.1347 -0.03487
342 -0.1295 -0.03202
343 -0.1233 -0.02691
344 -0.1175 -0.02161
345 -0.1156 -0.01981
346 -0.1093 -0.01453
347 -0.0831 -0.00249
348 -0.0809 -0.00208
349 0.0420 -0.00000
350 0.0694 -0.00000
351 0.0803 -0.00000
352 0.1084 -0.00000
353 0.1106 -0.00000
354 0.1369 -0.00000
355 0.1407 -0.00000
356 0.1515 -0.00000
357 0.3438 -0.00000
358 0.4578 -0.00000
359 0.4785 -0.00000
360 0.4810 -0.00000
361 0.5821 -0.00000
362 0.6067 -0.00000
363 0.6620 -0.00000
364 0.6706 -0.00000
365 0.7204 -0.00000
366 1.2844 0.00000
367 1.3901 0.00000
368 1.4207 0.00000
369 1.4611 0.00000
370 1.5475 0.00000
371 1.5949 0.00000
372 1.6961 0.00000
373 1.7494 0.00000
374 1.7873 0.00000
375 1.7909 0.00000
376 1.9102 0.00000
377 1.9740 0.00000
378 2.1116 0.00000
379 2.1259 0.00000
380 2.2971 0.00000
381 2.3074 0.00000
382 2.7631 0.00000
383 2.7811 0.00000
384 2.8040 0.00000
385 2.8358 0.00000
386 3.0108 0.00000
387 3.0805 0.00000
388 3.3338 0.00000
389 3.3352 0.00000
390 3.3567 0.00000
391 3.3924 0.00000
392 3.7871 0.00000
393 3.8122 0.00000
394 3.9724 0.00000
395 3.9983 0.00000
396 4.0623 0.00000
397 4.1085 0.00000
398 4.1325 0.00000
399 4.2618 0.00000
400 4.2791 0.00000
401 4.7858 0.00000
402 4.8807 0.00000
403 5.0507 0.00000
404 5.0689 0.00000
405 5.0821 0.00000
406 5.2346 0.00000
407 5.2794 0.00000
408 5.3661 0.00000
409 5.4376 0.00000
410 5.4589 0.00000
411 5.4866 0.00000
412 5.5262 0.00000
413 5.6116 0.00000
414 5.7449 0.00000
415 5.7695 0.00000
416 5.7794 0.00000
417 5.8660 0.00000
418 5.9482 0.00000
419 5.9629 0.00000
420 5.9797 0.00000
421 6.0001 0.00000
422 6.0023 0.00000
423 6.0148 0.00000
424 6.0305 0.00000
425 6.0845 0.00000
426 6.1077 0.00000
427 6.1601 0.00000
428 6.3008 0.00000
429 6.3975 0.00000
430 6.4613 0.00000
431 6.4981 0.00000
432 6.6131 0.00000
433 6.6392 0.00000
434 6.7230 0.00000
435 6.7554 0.00000
436 6.7834 0.00000
437 6.7912 0.00000
438 6.8201 0.00000
439 6.8643 0.00000
440 6.8838 0.00000
441 6.9557 0.00000
442 6.9622 0.00000
443 6.9830 0.00000
444 7.0091 0.00000
445 7.1657 0.00000
446 7.2125 0.00000
447 7.2659 0.00000
448 7.3891 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5399 1.00000
2 -21.2212 1.00000
3 -20.6755 1.00000
4 -19.5701 1.00000
5 -11.8709 1.00000
6 -9.5637 1.00000
7 -9.4569 1.00000
8 -8.8730 1.00000
9 -8.4339 1.00000
10 -8.2629 1.00000
11 -8.2605 1.00000
12 -8.1946 1.00000
13 -7.5610 1.00000
14 -7.3741 1.00000
15 -7.3704 1.00000
16 -7.2759 1.00000
17 -7.2455 1.00000
18 -7.0721 1.00000
19 -7.0447 1.00000
20 -7.0393 1.00000
21 -7.0318 1.00000
22 -7.0252 1.00000
23 -6.8576 1.00000
24 -6.8542 1.00000
25 -6.8008 1.00000
26 -6.7014 1.00000
27 -6.6985 1.00000
28 -6.6686 1.00000
29 -6.6602 1.00000
30 -6.6381 1.00000
31 -6.6300 1.00000
32 -6.6211 1.00000
33 -6.5308 1.00000
34 -6.5262 1.00000
35 -6.4829 1.00000
36 -6.4172 1.00000
37 -6.4156 1.00000
38 -6.3967 1.00000
39 -6.3081 1.00000
40 -6.3006 1.00000
41 -6.2971 1.00000
42 -6.2720 1.00000
43 -6.2690 1.00000
44 -6.1633 1.00000
45 -6.1601 1.00000
46 -6.1436 1.00000
47 -6.1029 1.00000
48 -6.0618 1.00000
49 -6.0490 1.00000
50 -5.9836 1.00000
51 -5.9827 1.00000
52 -5.9637 1.00000
53 -5.9552 1.00000
54 -5.9415 1.00000
55 -5.9340 1.00000
56 -5.9135 1.00000
57 -5.9092 1.00000
58 -5.8968 1.00000
59 -5.8927 1.00000
60 -5.8920 1.00000
61 -5.8810 1.00000
62 -5.8796 1.00000
63 -5.8777 1.00000
64 -5.8043 1.00000
65 -5.7987 1.00000
66 -5.7283 1.00000
67 -5.7259 1.00000
68 -5.6646 1.00000
69 -5.6427 1.00000
70 -5.6282 1.00000
71 -5.5575 1.00000
72 -5.5480 1.00000
73 -5.5399 1.00000
74 -5.5368 1.00000
75 -5.4721 1.00000
76 -5.4694 1.00000
77 -5.3701 1.00000
78 -5.3448 1.00000
79 -5.2980 1.00000
80 -5.2340 1.00000
81 -5.2058 1.00000
82 -5.1708 1.00000
83 -5.1570 1.00000
84 -5.1180 1.00000
85 -5.1138 1.00000
86 -5.0889 1.00000
87 -5.0194 1.00000
88 -5.0100 1.00000
89 -4.9976 1.00000
90 -4.9836 1.00000
91 -4.9537 1.00000
92 -4.9480 1.00000
93 -4.9236 1.00000
94 -4.9160 1.00000
95 -4.8921 1.00000
96 -4.8279 1.00000
97 -4.8218 1.00000
98 -4.7685 1.00000
99 -4.7601 1.00000
100 -4.7337 1.00000
101 -4.7174 1.00000
102 -4.6994 1.00000
103 -4.6945 1.00000
104 -4.6858 1.00000
105 -4.6697 1.00000
106 -4.6485 1.00000
107 -4.5969 1.00000
108 -4.5684 1.00000
109 -4.5640 1.00000
110 -4.5358 1.00000
111 -4.5270 1.00000
112 -4.5019 1.00000
113 -4.4866 1.00000
114 -4.4498 1.00000
115 -4.4466 1.00000
116 -4.4138 1.00000
117 -4.3170 1.00000
118 -4.3115 1.00000
119 -4.3104 1.00000
120 -4.2704 1.00000
121 -4.2602 1.00000
122 -4.2053 1.00000
123 -4.1943 1.00000
124 -4.1310 1.00000
125 -4.1151 1.00000
126 -4.1055 1.00000
127 -4.0969 1.00000
128 -4.0748 1.00000
129 -4.0677 1.00000
130 -4.0191 1.00000
131 -4.0021 1.00000
132 -3.9984 1.00000
133 -3.9886 1.00000
134 -3.9834 1.00000
135 -3.9688 1.00000
136 -3.9352 1.00000
137 -3.9281 1.00000
138 -3.9175 1.00000
139 -3.9060 1.00000
140 -3.8841 1.00000
141 -3.8801 1.00000
142 -3.8627 1.00000
143 -3.8287 1.00000
144 -3.8099 1.00000
145 -3.7718 1.00000
146 -3.7104 1.00000
147 -3.7036 1.00000
148 -3.7003 1.00000
149 -3.6928 1.00000
150 -3.6859 1.00000
151 -3.6805 1.00000
152 -3.6568 1.00000
153 -3.6173 1.00000
154 -3.6103 1.00000
155 -3.5971 1.00000
156 -3.5781 1.00000
157 -3.5750 1.00000
158 -3.5445 1.00000
159 -3.5361 1.00000
160 -3.5197 1.00000
161 -3.5023 1.00000
162 -3.4995 1.00000
163 -3.4956 1.00000
164 -3.4866 1.00000
165 -3.4820 1.00000
166 -3.4755 1.00000
167 -3.4519 1.00000
168 -3.4467 1.00000
169 -3.4258 1.00000
170 -3.4014 1.00000
171 -3.3725 1.00000
172 -3.3656 1.00000
173 -3.3506 1.00000
174 -3.3468 1.00000
175 -3.3378 1.00000
176 -3.3262 1.00000
177 -3.3184 1.00000
178 -3.3040 1.00000
179 -3.2925 1.00000
180 -3.2861 1.00000
181 -3.2707 1.00000
182 -3.2300 1.00000
183 -3.2116 1.00000
184 -3.2046 1.00000
185 -3.1828 1.00000
186 -3.1725 1.00000
187 -3.1670 1.00000
188 -3.1503 1.00000
189 -3.1331 1.00000
190 -3.1291 1.00000
191 -3.1249 1.00000
192 -3.1160 1.00000
193 -3.1073 1.00000
194 -3.1021 1.00000
195 -3.0953 1.00000
196 -3.0902 1.00000
197 -3.0818 1.00000
198 -3.0233 1.00000
199 -3.0088 1.00000
200 -2.9405 1.00000
201 -2.9285 1.00000
202 -2.9145 1.00000
203 -2.8562 1.00000
204 -2.8336 1.00000
205 -2.8296 1.00000
206 -2.8187 1.00000
207 -2.8118 1.00000
208 -2.7734 1.00000
209 -2.7223 1.00000
210 -2.7145 1.00000
211 -2.7132 1.00000
212 -2.7007 1.00000
213 -2.6702 1.00000
214 -2.6489 1.00000
215 -2.6093 1.00000
216 -2.5437 1.00000
217 -2.5391 1.00000
218 -2.5313 1.00000
219 -2.5194 1.00000
220 -2.5001 1.00000
221 -2.4785 1.00000
222 -2.3743 1.00000
223 -2.3711 1.00000
224 -2.3683 1.00000
225 -2.3666 1.00000
226 -2.3604 1.00000
227 -2.3528 1.00000
228 -2.3470 1.00000
229 -2.3397 1.00000
230 -2.3362 1.00000
231 -2.3262 1.00000
232 -2.3044 1.00000
233 -2.2917 1.00000
234 -2.2603 1.00000
235 -2.2558 1.00000
236 -2.2507 1.00000
237 -2.2350 1.00000
238 -2.1676 1.00000
239 -2.1600 1.00000
240 -2.1446 1.00000
241 -2.1398 1.00000
242 -2.1037 1.00000
243 -2.0865 1.00000
244 -2.0743 1.00000
245 -1.9985 1.00000
246 -1.9831 1.00000
247 -1.9513 1.00000
248 -1.9448 1.00000
249 -1.9106 1.00000
250 -1.9011 1.00000
251 -1.8953 1.00000
252 -1.8812 1.00000
253 -1.7991 1.00000
254 -1.7925 1.00000
255 -1.7719 1.00000
256 -1.7625 1.00000
257 -1.6981 1.00000
258 -1.6965 1.00000
259 -1.6083 1.00000
260 -1.6001 1.00000
261 -1.5962 1.00000
262 -1.5673 1.00000
263 -1.5647 1.00000
264 -1.5494 1.00000
265 -1.5428 1.00000
266 -1.5044 1.00000
267 -1.4873 1.00000
268 -1.4185 1.00000
269 -1.4008 1.00000
270 -1.3899 1.00000
271 -1.3833 1.00000
272 -1.3777 1.00000
273 -1.3706 1.00000
274 -1.3277 1.00000
275 -1.3259 1.00000
276 -1.3095 1.00000
277 -1.3004 1.00000
278 -1.2974 1.00000
279 -1.2877 1.00000
280 -1.2843 1.00000
281 -1.2573 1.00000
282 -1.2535 1.00000
283 -1.2448 1.00000
284 -1.2222 1.00000
285 -1.1990 1.00000
286 -1.1829 1.00000
287 -1.1668 1.00000
288 -1.1480 1.00000
289 -1.1285 1.00000
290 -1.0939 1.00000
291 -1.0907 1.00000
292 -1.0446 1.00000
293 -1.0334 1.00000
294 -1.0296 1.00000
295 -1.0234 1.00000
296 -1.0160 1.00000
297 -1.0003 1.00000
298 -0.8685 1.00000
299 -0.8628 1.00000
300 -0.8418 1.00000
301 -0.8192 1.00000
302 -0.8091 1.00000
303 -0.8035 1.00000
304 -0.7625 1.00000
305 -0.7572 1.00000
306 -0.7440 1.00000
307 -0.7014 1.00000
308 -0.6906 1.00000
309 -0.6697 1.00000
310 -0.6409 1.00000
311 -0.6276 1.00000
312 -0.6257 1.00000
313 -0.6076 1.00000
314 -0.5751 1.00000
315 -0.5627 1.00000
316 -0.5601 1.00000
317 -0.5169 1.00000
318 -0.5096 1.00000
319 -0.5039 1.00000
320 -0.4980 1.00000
321 -0.4508 1.00000
322 -0.4404 1.00000
323 -0.4096 1.00000
324 -0.4072 1.00000
325 -0.3890 1.00000
326 -0.3840 1.00000
327 -0.3789 1.00000
328 -0.3707 1.00001
329 -0.3624 1.00002
330 -0.3314 1.00059
331 -0.3263 1.00095
332 -0.3176 1.00203
333 -0.3149 1.00254
334 -0.3045 1.00556
335 -0.2955 1.01002
336 -0.2864 1.01658
337 -0.2029 0.56386
338 -0.1875 0.30933
339 -0.1853 0.27495
340 -0.1776 0.17047
341 -0.1290 -0.03171
342 -0.1254 -0.02879
343 -0.1169 -0.02098
344 -0.1144 -0.01876
345 -0.1124 -0.01704
346 -0.1112 -0.01603
347 -0.0826 -0.00239
348 -0.0812 -0.00213
349 0.0513 -0.00000
350 0.0686 -0.00000
351 0.0802 -0.00000
352 0.0997 -0.00000
353 0.1003 -0.00000
354 0.1327 -0.00000
355 0.1346 -0.00000
356 0.1512 -0.00000
357 0.3424 -0.00000
358 0.4623 -0.00000
359 0.4790 -0.00000
360 0.4794 -0.00000
361 0.5768 -0.00000
362 0.6032 -0.00000
363 0.6612 -0.00000
364 0.6684 -0.00000
365 0.7233 -0.00000
366 1.2824 0.00000
367 1.3991 0.00000
368 1.4184 0.00000
369 1.4593 0.00000
370 1.5242 0.00000
371 1.6120 0.00000
372 1.7101 0.00000
373 1.7380 0.00000
374 1.7866 0.00000
375 1.7892 0.00000
376 1.9185 0.00000
377 1.9829 0.00000
378 2.1115 0.00000
379 2.1160 0.00000
380 2.2947 0.00000
381 2.3037 0.00000
382 2.7621 0.00000
383 2.7881 0.00000
384 2.8111 0.00000
385 2.8234 0.00000
386 3.0042 0.00000
387 3.0773 0.00000
388 3.3325 0.00000
389 3.3380 0.00000
390 3.3580 0.00000
391 3.3903 0.00000
392 3.7849 0.00000
393 3.8184 0.00000
394 3.9579 0.00000
395 4.0152 0.00000
396 4.0497 0.00000
397 4.1085 0.00000
398 4.1183 0.00000
399 4.2587 0.00000
400 4.2831 0.00000
401 4.7302 0.00000
402 4.9752 0.00000
403 5.0398 0.00000
404 5.0692 0.00000
405 5.0927 0.00000
406 5.2453 0.00000
407 5.2689 0.00000
408 5.3561 0.00000
409 5.4569 0.00000
410 5.4590 0.00000
411 5.4754 0.00000
412 5.5177 0.00000
413 5.5785 0.00000
414 5.7362 0.00000
415 5.7673 0.00000
416 5.8149 0.00000
417 5.8690 0.00000
418 5.9416 0.00000
419 5.9583 0.00000
420 5.9720 0.00000
421 5.9962 0.00000
422 6.0024 0.00000
423 6.0083 0.00000
424 6.0218 0.00000
425 6.0662 0.00000
426 6.1043 0.00000
427 6.1425 0.00000
428 6.2906 0.00000
429 6.4039 0.00000
430 6.4895 0.00000
431 6.5288 0.00000
432 6.5817 0.00000
433 6.6868 0.00000
434 6.7238 0.00000
435 6.7432 0.00000
436 6.7850 0.00000
437 6.8001 0.00000
438 6.8136 0.00000
439 6.8403 0.00000
440 6.8839 0.00000
441 6.9451 0.00000
442 6.9576 0.00000
443 6.9819 0.00000
444 7.0323 0.00000
445 7.1516 0.00000
446 7.2088 0.00000
447 7.2768 0.00000
448 7.3867 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5400 1.00000
2 -21.2213 1.00000
3 -20.6755 1.00000
4 -19.5701 1.00000
5 -11.8709 1.00000
6 -9.4715 1.00000
7 -9.0925 1.00000
8 -9.0851 1.00000
9 -9.0818 1.00000
10 -8.4335 1.00000
11 -7.7607 1.00000
12 -7.7501 1.00000
13 -7.7429 1.00000
14 -7.3911 1.00000
15 -7.3901 1.00000
16 -7.3874 1.00000
17 -7.2594 1.00000
18 -6.9278 1.00000
19 -6.9208 1.00000
20 -6.9164 1.00000
21 -6.9115 1.00000
22 -6.9090 1.00000
23 -6.9074 1.00000
24 -6.7230 1.00000
25 -6.6710 1.00000
26 -6.6342 1.00000
27 -6.6274 1.00000
28 -6.6196 1.00000
29 -6.6159 1.00000
30 -6.6148 1.00000
31 -6.5572 1.00000
32 -6.5552 1.00000
33 -6.5524 1.00000
34 -6.5511 1.00000
35 -6.5482 1.00000
36 -6.5462 1.00000
37 -6.5302 1.00000
38 -6.4149 1.00000
39 -6.4100 1.00000
40 -6.4041 1.00000
41 -6.4015 1.00000
42 -6.3985 1.00000
43 -6.3936 1.00000
44 -6.3548 1.00000
45 -6.3512 1.00000
46 -6.3465 1.00000
47 -6.1103 1.00000
48 -6.1089 1.00000
49 -6.1058 1.00000
50 -6.1049 1.00000
51 -6.1031 1.00000
52 -6.1021 1.00000
53 -5.9869 1.00000
54 -5.9808 1.00000
55 -5.9770 1.00000
56 -5.9284 1.00000
57 -5.9163 1.00000
58 -5.9109 1.00000
59 -5.9084 1.00000
60 -5.9051 1.00000
61 -5.9019 1.00000
62 -5.6406 1.00000
63 -5.6281 1.00000
64 -5.6241 1.00000
65 -5.6106 1.00000
66 -5.6086 1.00000
67 -5.6048 1.00000
68 -5.6025 1.00000
69 -5.6020 1.00000
70 -5.5922 1.00000
71 -5.5733 1.00000
72 -5.5663 1.00000
73 -5.5622 1.00000
74 -5.4864 1.00000
75 -5.4736 1.00000
76 -5.4672 1.00000
77 -5.4603 1.00000
78 -5.4591 1.00000
79 -5.4562 1.00000
80 -5.3609 1.00000
81 -5.3407 1.00000
82 -5.3382 1.00000
83 -5.2409 1.00000
84 -5.1243 1.00000
85 -5.1221 1.00000
86 -5.1085 1.00000
87 -5.0028 1.00000
88 -4.9935 1.00000
89 -4.9915 1.00000
90 -4.9860 1.00000
91 -4.9847 1.00000
92 -4.9751 1.00000
93 -4.9657 1.00000
94 -4.9632 1.00000
95 -4.9574 1.00000
96 -4.9509 1.00000
97 -4.9291 1.00000
98 -4.8436 1.00000
99 -4.8416 1.00000
100 -4.8391 1.00000
101 -4.7440 1.00000
102 -4.6840 1.00000
103 -4.6546 1.00000
104 -4.6500 1.00000
105 -4.6402 1.00000
106 -4.6358 1.00000
107 -4.6320 1.00000
108 -4.6187 1.00000
109 -4.5794 1.00000
110 -4.4978 1.00000
111 -4.4937 1.00000
112 -4.4900 1.00000
113 -4.3800 1.00000
114 -4.3782 1.00000
115 -4.3698 1.00000
116 -4.2788 1.00000
117 -4.2762 1.00000
118 -4.2679 1.00000
119 -4.2659 1.00000
120 -4.2607 1.00000
121 -4.2565 1.00000
122 -4.2529 1.00000
123 -4.2491 1.00000
124 -4.2459 1.00000
125 -4.2425 1.00000
126 -4.2413 1.00000
127 -4.2313 1.00000
128 -4.0225 1.00000
129 -3.9733 1.00000
130 -3.9696 1.00000
131 -3.9609 1.00000
132 -3.9466 1.00000
133 -3.9352 1.00000
134 -3.9323 1.00000
135 -3.9287 1.00000
136 -3.9225 1.00000
137 -3.8798 1.00000
138 -3.8736 1.00000
139 -3.8207 1.00000
140 -3.8039 1.00000
141 -3.8012 1.00000
142 -3.7971 1.00000
143 -3.7843 1.00000
144 -3.7803 1.00000
145 -3.7734 1.00000
146 -3.7153 1.00000
147 -3.6966 1.00000
148 -3.6892 1.00000
149 -3.6845 1.00000
150 -3.6824 1.00000
151 -3.6796 1.00000
152 -3.6750 1.00000
153 -3.6584 1.00000
154 -3.6530 1.00000
155 -3.6295 1.00000
156 -3.6192 1.00000
157 -3.6116 1.00000
158 -3.6062 1.00000
159 -3.5968 1.00000
160 -3.5766 1.00000
161 -3.5591 1.00000
162 -3.5435 1.00000
163 -3.5341 1.00000
164 -3.4970 1.00000
165 -3.4861 1.00000
166 -3.4814 1.00000
167 -3.4682 1.00000
168 -3.4208 1.00000
169 -3.4055 1.00000
170 -3.4025 1.00000
171 -3.3997 1.00000
172 -3.3948 1.00000
173 -3.3900 1.00000
174 -3.3833 1.00000
175 -3.3808 1.00000
176 -3.3786 1.00000
177 -3.3574 1.00000
178 -3.3486 1.00000
179 -3.3401 1.00000
180 -3.3153 1.00000
181 -3.3081 1.00000
182 -3.3008 1.00000
183 -3.2950 1.00000
184 -3.2587 1.00000
185 -3.2517 1.00000
186 -3.2442 1.00000
187 -3.2275 1.00000
188 -3.2156 1.00000
189 -3.1998 1.00000
190 -3.1557 1.00000
191 -3.1345 1.00000
192 -3.0928 1.00000
193 -3.0794 1.00000
194 -3.0748 1.00000
195 -3.0688 1.00000
196 -3.0552 1.00000
197 -2.9763 1.00000
198 -2.9626 1.00000
199 -2.9600 1.00000
200 -2.9478 1.00000
201 -2.9368 1.00000
202 -2.9194 1.00000
203 -2.8891 1.00000
204 -2.8876 1.00000
205 -2.8229 1.00000
206 -2.7985 1.00000
207 -2.7784 1.00000
208 -2.7747 1.00000
209 -2.6978 1.00000
210 -2.6752 1.00000
211 -2.6662 1.00000
212 -2.6541 1.00000
213 -2.6144 1.00000
214 -2.4090 1.00000
215 -2.4031 1.00000
216 -2.3901 1.00000
217 -2.3257 1.00000
218 -2.3183 1.00000
219 -2.3147 1.00000
220 -2.3122 1.00000
221 -2.3096 1.00000
222 -2.3068 1.00000
223 -2.2821 1.00000
224 -2.2768 1.00000
225 -2.2714 1.00000
226 -2.2271 1.00000
227 -2.2252 1.00000
228 -2.2135 1.00000
229 -2.2064 1.00000
230 -2.1750 1.00000
231 -2.1669 1.00000
232 -2.1609 1.00000
233 -2.1572 1.00000
234 -2.1539 1.00000
235 -2.1513 1.00000
236 -2.1363 1.00000
237 -2.1271 1.00000
238 -2.1174 1.00000
239 -2.0469 1.00000
240 -2.0420 1.00000
241 -2.0357 1.00000
242 -2.0320 1.00000
243 -2.0239 1.00000
244 -2.0211 1.00000
245 -2.0063 1.00000
246 -1.9877 1.00000
247 -1.9256 1.00000
248 -1.9005 1.00000
249 -1.8966 1.00000
250 -1.8901 1.00000
251 -1.8847 1.00000
252 -1.8768 1.00000
253 -1.8681 1.00000
254 -1.8643 1.00000
255 -1.8528 1.00000
256 -1.8375 1.00000
257 -1.8364 1.00000
258 -1.8003 1.00000
259 -1.7967 1.00000
260 -1.7942 1.00000
261 -1.7548 1.00000
262 -1.5722 1.00000
263 -1.5550 1.00000
264 -1.4935 1.00000
265 -1.4566 1.00000
266 -1.4453 1.00000
267 -1.4363 1.00000
268 -1.3951 1.00000
269 -1.3937 1.00000
270 -1.3882 1.00000
271 -1.3844 1.00000
272 -1.3804 1.00000
273 -1.3649 1.00000
274 -1.2864 1.00000
275 -1.2801 1.00000
276 -1.2678 1.00000
277 -1.1863 1.00000
278 -1.1798 1.00000
279 -1.1781 1.00000
280 -1.1749 1.00000
281 -1.1727 1.00000
282 -1.1703 1.00000
283 -1.1588 1.00000
284 -1.1433 1.00000
285 -1.1169 1.00000
286 -1.0505 1.00000
287 -1.0440 1.00000
288 -1.0269 1.00000
289 -1.0209 1.00000
290 -1.0189 1.00000
291 -1.0137 1.00000
292 -1.0109 1.00000
293 -1.0041 1.00000
294 -1.0023 1.00000
295 -0.9980 1.00000
296 -0.9910 1.00000
297 -0.9798 1.00000
298 -0.9753 1.00000
299 -0.9708 1.00000
300 -0.9647 1.00000
301 -0.9095 1.00000
302 -0.8986 1.00000
303 -0.8617 1.00000
304 -0.8055 1.00000
305 -0.7247 1.00000
306 -0.7191 1.00000
307 -0.7166 1.00000
308 -0.7101 1.00000
309 -0.7038 1.00000
310 -0.6975 1.00000
311 -0.6087 1.00000
312 -0.6047 1.00000
313 -0.6017 1.00000
314 -0.5323 1.00000
315 -0.5293 1.00000
316 -0.5264 1.00000
317 -0.5261 1.00000
318 -0.5201 1.00000
319 -0.5088 1.00000
320 -0.4968 1.00000
321 -0.4912 1.00000
322 -0.4846 1.00000
323 -0.4387 1.00000
324 -0.4277 1.00000
325 -0.4269 1.00000
326 -0.4228 1.00000
327 -0.4222 1.00000
328 -0.4205 1.00000
329 -0.3826 1.00000
330 -0.3775 1.00000
331 -0.3753 1.00000
332 -0.3709 1.00001
333 -0.3672 1.00001
334 -0.3663 1.00001
335 -0.3600 1.00003
336 -0.3572 1.00004
337 -0.3529 1.00006
338 -0.3506 1.00008
339 -0.3449 1.00015
340 -0.3306 1.00064
341 -0.3255 1.00102
342 -0.3071 1.00461
343 -0.2660 1.03379
344 -0.0882 -0.00370
345 -0.0846 -0.00280
346 -0.0794 -0.00183
347 -0.0765 -0.00143
348 -0.0710 -0.00087
349 -0.0663 -0.00056
350 -0.0350 -0.00002
351 -0.0300 -0.00001
352 -0.0271 -0.00001
353 0.2553 -0.00000
354 0.2566 -0.00000
355 0.2631 -0.00000
356 0.2664 -0.00000
357 0.2688 -0.00000
358 0.2723 -0.00000
359 0.4843 -0.00000
360 0.4875 -0.00000
361 0.4933 -0.00000
362 0.4965 -0.00000
363 0.4989 -0.00000
364 0.5014 -0.00000
365 0.5998 -0.00000
366 0.6241 -0.00000
367 0.6445 -0.00000
368 1.0177 -0.00000
369 1.0438 -0.00000
370 1.1110 -0.00000
371 1.3891 0.00000
372 1.5233 0.00000
373 1.5342 0.00000
374 1.5403 0.00000
375 1.5558 0.00000
376 1.6125 0.00000
377 1.7166 0.00000
378 2.5701 0.00000
379 2.5917 0.00000
380 2.6380 0.00000
381 2.7034 0.00000
382 2.7369 0.00000
383 2.7987 0.00000
384 3.1048 0.00000
385 3.1081 0.00000
386 3.1140 0.00000
387 3.5757 0.00000
388 3.5833 0.00000
389 3.5895 0.00000
390 3.7455 0.00000
391 3.8073 0.00000
392 3.8221 0.00000
393 3.8328 0.00000
394 3.8602 0.00000
395 3.8834 0.00000
396 4.0442 0.00000
397 4.0517 0.00000
398 4.0783 0.00000
399 4.4480 0.00000
400 4.4551 0.00000
401 4.4727 0.00000
402 4.7026 0.00000
403 4.7284 0.00000
404 4.7562 0.00000
405 4.7708 0.00000
406 4.9388 0.00000
407 5.1567 0.00000
408 5.2621 0.00000
409 5.3695 0.00000
410 5.3949 0.00000
411 5.4596 0.00000
412 5.5146 0.00000
413 5.6489 0.00000
414 5.7784 0.00000
415 5.8048 0.00000
416 5.8187 0.00000
417 5.8654 0.00000
418 5.9033 0.00000
419 5.9099 0.00000
420 6.0094 0.00000
421 6.0430 0.00000
422 6.0591 0.00000
423 6.0912 0.00000
424 6.1981 0.00000
425 6.2904 0.00000
426 6.3738 0.00000
427 6.4209 0.00000
428 6.4624 0.00000
429 6.4730 0.00000
430 6.4928 0.00000
431 6.5200 0.00000
432 6.5638 0.00000
433 6.5840 0.00000
434 6.6425 0.00000
435 6.6611 0.00000
436 6.6715 0.00000
437 6.7352 0.00000
438 6.8370 0.00000
439 6.9030 0.00000
440 6.9527 0.00000
441 7.0172 0.00000
442 7.0815 0.00000
443 7.2968 0.00000
444 7.3063 0.00000
445 7.4131 0.00000
446 7.5187 0.00000
447 7.5706 0.00000
448 7.6589 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
-6.685 0.000 0.000 -0.012 -0.000 -6.782 0.000 0.000
0.000 -6.567 -0.001 0.000 -0.011 0.000 -6.667 -0.001
0.000 -0.001 -6.559 0.000 0.000 0.000 -0.001 -6.660
-0.012 0.000 0.000 -6.568 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.685 -0.000 -0.011 0.000
-6.782 0.000 0.000 -0.012 -0.000 -6.864 0.000 0.000
0.000 -6.667 -0.001 0.000 -0.011 0.000 -6.751 -0.001
0.000 -0.001 -6.660 0.000 0.000 0.000 -0.001 -6.745
-0.012 0.000 0.000 -6.669 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.782 -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
-6.685 0.000 0.000 -0.012 -0.000 -6.782 0.000 0.000
0.000 -6.567 -0.001 0.000 -0.011 0.000 -6.667 -0.001
0.000 -0.001 -6.559 0.000 0.000 0.000 -0.001 -6.660
-0.012 0.000 0.000 -6.568 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.685 -0.000 -0.011 0.000
-6.782 0.000 0.000 -0.012 -0.000 -6.864 0.000 0.000
0.000 -6.667 -0.001 0.000 -0.011 0.000 -6.751 -0.001
0.000 -0.001 -6.660 0.000 0.000 0.000 -0.001 -6.745
-0.012 0.000 0.000 -6.669 0.000 -0.012 0.000 0.000
-0.000 -0.011 0.000 0.000 -6.782 -0.000 -0.010 0.000
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 0.000 -0.000 0.000 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.146 -0.002 0.004 -0.229 -0.001 -2.113 0.001 -0.003 0.049 0.001 0.001 -0.000 0.000 -0.000 -0.051 0.000
-0.002 4.046 -0.012 0.002 -0.222 0.001 -2.230 0.006 -0.000 0.054 -0.008 0.002 -0.264 -0.001 -0.001 0.015
0.004 -0.012 4.328 0.009 -0.011 -0.003 0.006 -2.750 -0.005 0.008 0.860 -0.142 0.000 -0.325 -0.000 0.000
-0.229 0.002 0.009 4.014 0.001 0.057 -0.000 -0.005 -2.213 -0.000 0.003 -0.001 0.000 -0.000 -0.264 -0.000
-0.001 -0.222 -0.011 0.001 3.147 0.001 0.045 0.007 -0.000 -2.116 -0.004 0.000 -0.050 0.001 0.000 0.003
-2.113 0.001 -0.003 0.057 0.001 2.711 -0.001 0.002 0.072 -0.000 -0.001 0.000 -0.000 0.000 0.050 0.000
0.001 -2.230 0.006 -0.000 0.045 -0.001 2.246 -0.001 -0.001 0.074 0.006 -0.001 0.250 0.002 0.000 -0.017
-0.003 0.006 -2.750 -0.005 0.007 0.002 -0.001 2.946 0.003 -0.005 -0.748 0.099 0.000 0.378 0.000 0.000
0.049 -0.000 -0.005 -2.213 -0.000 0.072 -0.001 0.003 2.240 -0.001 -0.002 0.000 -0.000 -0.000 0.251 0.000
0.001 0.054 0.008 -0.000 -2.116 -0.000 0.074 -0.005 -0.001 2.716 0.004 0.000 0.049 -0.000 -0.000 -0.003
0.001 -0.008 0.860 0.003 -0.004 -0.001 0.006 -0.748 -0.002 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 0.000 0.000 -0.050 -0.000 0.250 0.000 -0.000 0.049 0.001 -0.000 0.279 0.000 -0.000 -0.014
-0.000 -0.001 -0.325 -0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.000 0.050 0.000 0.000 0.251 -0.000 -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) -37.71635
E6 (eV) : -19.9424
E8 (eV) : -17.7739
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65231 1353.65231 1353.65231
Ewald 389322.69661388675.61712************ -392.04358 -174.01661 -4.07281
Hartree399581.02091399089.09840************ -277.18467 -155.90193 33.25623
E(xc) -2990.39059 -2990.84254 -3009.08162 -0.45826 -0.23731 -0.17899
Local ************************806986.44032 653.40974 327.07678 -35.67291
n-local 309.03268 303.81830 241.56220 1.29592 2.45357 0.52139
augment 3335.68365 3337.69882 3449.99824 0.25653 -0.84510 -0.39978
Kinetic 9856.93092 9870.96001 10150.08604 14.21181 2.45411 6.50779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.68762 -39.62134 -26.74644 0.02432 0.01557 -0.01915
-------------------------------------------------------------------------------------
Total -68.93821 -65.89088 -3.21711 -0.48821 0.99907 -0.05823
in kB -35.71392 -34.13524 -1.66665 -0.25292 0.51757 -0.03017
external pressure = -23.84 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898910 0.000000000 0.000000000 0.090196547 -0.052074996 0.000000000
5.543449090 9.601536320 0.000000000 0.000000000 0.104149999 0.000000000
0.000000000 0.000000000 29.052412180 0.000000000 0.000000000 0.034420550
length of vectors
11.086898910 11.086898913 29.052412180 0.104149999 0.104149999 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.641E+00 0.134E+00 0.287E+04 0.627E+00 -.106E+00 -.287E+04 0.142E-01 -.321E-01 -.102E+01 0.377E-03 0.151E-02 0.287E-01
0.384E+00 -.902E+00 0.287E+04 -.373E+00 0.892E+00 -.287E+04 -.116E-01 0.667E-02 -.998E+00 0.819E-03 0.137E-02 0.295E-01
-.114E+00 -.713E+00 0.288E+04 0.136E+00 0.728E+00 -.287E+04 -.211E-01 -.168E-01 -.103E+01 -.283E-03 0.777E-03 0.283E-01
0.955E+00 -.202E+01 0.287E+04 -.948E+00 0.202E+01 -.287E+04 -.472E-02 -.643E-03 -.103E+01 -.213E-03 0.753E-03 0.296E-01
0.890E+00 0.167E+01 0.287E+04 -.899E+00 -.165E+01 -.287E+04 0.118E-01 -.244E-01 -.104E+01 0.174E-03 -.775E-03 0.288E-01
0.459E+00 0.108E+01 0.287E+04 -.448E+00 -.106E+01 -.287E+04 -.905E-02 -.127E-01 -.108E+01 -.673E-03 -.105E-02 0.301E-01
-.885E+00 0.232E+01 0.287E+04 0.889E+00 -.229E+01 -.287E+04 -.329E-02 -.333E-01 -.105E+01 -.411E-03 -.140E-02 0.288E-01
0.150E+01 0.744E+00 0.287E+04 -.149E+01 -.735E+00 -.287E+04 -.732E-02 -.647E-02 -.104E+01 0.682E-03 -.928E-03 0.297E-01
-.148E+00 -.214E+01 0.287E+04 0.149E+00 0.214E+01 -.287E+04 0.407E-02 -.197E-02 -.102E+01 -.599E-03 0.998E-03 0.303E-01
0.155E+00 -.113E+01 0.288E+04 -.179E+00 0.115E+01 -.287E+04 0.275E-01 -.221E-01 -.102E+01 0.211E-03 0.133E-02 0.289E-01
-.132E+01 -.917E+00 0.287E+04 0.130E+01 0.910E+00 -.287E+04 0.214E-01 0.536E-02 -.997E+00 -.104E-04 0.142E-02 0.305E-01
0.458E+00 -.177E+01 0.288E+04 -.457E+00 0.179E+01 -.288E+04 0.273E-02 -.164E-01 -.102E+01 -.302E-03 0.620E-03 0.285E-01
-.148E+01 0.122E+01 0.287E+04 0.148E+01 -.123E+01 -.287E+04 0.294E-02 0.701E-02 -.106E+01 -.453E-03 -.124E-02 0.304E-01
-.879E+00 0.162E+01 0.288E+04 0.888E+00 -.159E+01 -.287E+04 -.621E-02 -.225E-01 -.104E+01 -.368E-03 -.137E-02 0.288E-01
-.505E+00 0.107E+01 0.287E+04 0.505E+00 -.108E+01 -.287E+04 -.194E-03 0.101E-01 -.989E+00 0.445E-03 -.115E-02 0.302E-01
0.975E+00 0.954E+00 0.288E+04 -.982E+00 -.936E+00 -.288E+04 0.591E-02 -.180E-01 -.103E+01 0.597E-03 -.885E-03 0.287E-01
0.503E+00 -.202E+01 0.106E+04 -.510E+00 0.203E+01 -.106E+04 0.768E-02 -.139E-01 -.373E+00 0.664E-03 0.294E-02 0.103E+00
-.193E+01 0.427E+00 0.107E+04 0.194E+01 -.402E+00 -.107E+04 -.721E-02 -.238E-01 -.416E+00 0.585E-03 -.723E-03 0.102E+00
-.268E+01 -.271E+01 0.107E+04 0.268E+01 0.274E+01 -.107E+04 0.325E-03 -.339E-01 -.372E+00 0.104E-02 0.265E-02 0.101E+00
0.405E+01 0.866E+00 0.107E+04 -.404E+01 -.832E+00 -.107E+04 -.629E-02 -.359E-01 -.333E+00 0.842E-04 -.256E-03 0.102E+00
-.194E+00 0.145E+01 0.106E+04 0.191E+00 -.146E+01 -.106E+04 0.351E-02 0.109E-01 -.389E+00 0.116E-02 0.855E-03 0.103E+00
0.320E+01 0.419E+01 0.106E+04 -.315E+01 -.418E+01 -.106E+04 -.503E-01 0.260E-02 -.403E+00 0.673E-03 -.205E-02 0.102E+00
0.561E+00 -.150E+01 0.107E+04 -.539E+00 0.152E+01 -.107E+04 -.275E-01 -.264E-01 -.345E+00 0.549E-03 0.111E-02 0.102E+00
0.139E+01 0.242E+01 0.106E+04 -.132E+01 -.241E+01 -.106E+04 -.741E-01 -.820E-02 -.447E+00 -.138E-03 -.186E-02 0.103E+00
-.376E+01 0.407E+00 0.108E+04 0.374E+01 -.363E+00 -.108E+04 0.203E-01 -.432E-01 -.388E+00 -.263E-03 -.161E-02 0.101E+00
-.626E+00 -.583E+01 0.107E+04 0.633E+00 0.582E+01 -.107E+04 -.399E-02 -.277E-02 -.343E+00 -.769E-03 0.201E-02 0.101E+00
0.159E+01 0.723E+00 0.108E+04 -.159E+01 -.727E+00 -.108E+04 0.275E-02 0.541E-02 -.321E+00 -.399E-03 -.111E-02 0.101E+00
0.265E+01 -.525E+01 0.107E+04 -.266E+01 0.524E+01 -.107E+04 0.981E-02 0.944E-02 -.354E+00 -.926E-03 0.248E-02 0.102E+00
-.311E+01 0.375E+01 0.106E+04 0.310E+01 -.375E+01 -.106E+04 0.122E-01 0.598E-02 -.398E+00 -.520E-03 -.284E-02 0.103E+00
-.266E+00 0.582E+00 0.106E+04 0.246E+00 -.602E+00 -.106E+04 0.233E-01 0.197E-01 -.421E+00 -.529E-03 0.527E-03 0.103E+00
-.991E+00 0.554E+01 0.107E+04 0.946E+00 -.554E+01 -.107E+04 0.458E-01 0.687E-02 -.415E+00 -.175E-04 -.298E-02 0.102E+00
-.698E-02 -.293E+01 0.105E+04 0.116E-01 0.284E+01 -.105E+04 -.199E-02 0.926E-01 -.505E+00 -.117E-02 0.905E-03 0.103E+00
0.969E+01 0.178E+02 -.744E+03 -.966E+01 -.178E+02 0.744E+03 -.318E-01 0.252E-04 0.290E+00 -.549E-03 -.305E-02 0.105E+00
0.157E+02 -.548E+01 -.733E+03 -.157E+02 0.547E+01 0.733E+03 0.882E-02 0.392E-02 0.369E+00 -.128E-02 0.752E-03 0.106E+00
0.105E+02 0.981E+01 -.768E+03 -.105E+02 -.980E+01 0.767E+03 0.209E-01 -.862E-02 0.360E+00 -.173E-03 -.183E-02 0.105E+00
0.263E+01 -.367E+01 -.765E+03 -.266E+01 0.363E+01 0.764E+03 0.278E-01 0.333E-01 0.413E+00 0.936E-03 0.879E-03 0.105E+00
0.249E+01 0.145E+02 -.778E+03 -.248E+01 -.145E+02 0.778E+03 -.169E-01 0.114E-01 0.370E+00 0.607E-03 -.125E-02 0.104E+00
-.413E+01 -.554E+01 -.781E+03 0.412E+01 0.553E+01 0.780E+03 0.841E-02 0.518E-02 0.399E+00 0.195E-02 0.285E-02 0.104E+00
0.313E+01 0.640E+01 -.781E+03 -.314E+01 -.643E+01 0.781E+03 0.406E-02 0.260E-01 0.387E+00 0.778E-03 0.114E-03 0.104E+00
0.706E+01 -.631E+01 -.773E+03 -.705E+01 0.636E+01 0.773E+03 -.154E-01 -.592E-01 0.400E+00 -.363E-03 0.263E-02 0.105E+00
-.167E+02 -.759E+01 -.746E+03 0.167E+02 0.758E+01 0.746E+03 0.246E-02 0.128E-01 0.390E+00 0.155E-02 -.122E-04 0.105E+00
-.910E+01 0.148E+02 -.741E+03 0.918E+01 -.148E+02 0.741E+03 -.905E-01 0.104E-01 0.418E+00 0.217E-03 -.408E-02 0.104E+00
-.215E+01 -.885E+01 -.718E+03 0.215E+01 0.888E+01 0.718E+03 -.753E-02 -.253E-01 0.287E+00 -.120E-02 0.462E-04 0.105E+00
-.102E+02 0.591E+01 -.770E+03 0.101E+02 -.598E+01 0.770E+03 0.775E-03 0.781E-01 0.411E+00 0.518E-03 -.288E-02 0.105E+00
-.666E+01 -.166E+02 -.756E+03 0.666E+01 0.167E+02 0.755E+03 0.435E-02 -.518E-01 0.424E+00 0.185E-03 0.335E-02 0.105E+00
-.168E+01 -.167E+01 -.786E+03 0.166E+01 0.167E+01 0.786E+03 0.151E-01 -.192E-02 0.379E+00 -.756E-03 0.415E-03 0.105E+00
0.396E+01 -.198E+02 -.771E+03 -.396E+01 0.198E+02 0.771E+03 0.351E-02 0.787E-01 0.234E+00 -.177E-02 0.297E-02 0.105E+00
-.385E+01 0.640E+01 -.783E+03 0.386E+01 -.639E+01 0.782E+03 -.152E-01 -.398E-02 0.375E+00 -.627E-03 -.894E-03 0.104E+00
0.110E+02 0.604E+02 -.242E+04 -.111E+02 -.609E+02 0.242E+04 0.205E-03 0.538E+00 0.164E+01 -.119E-02 -.231E-02 0.346E-01
0.275E+02 0.617E+02 -.260E+04 -.274E+02 -.619E+02 0.260E+04 -.198E-01 0.155E+00 0.982E+00 -.147E-03 -.126E-02 0.319E-01
0.713E+02 0.564E+02 -.250E+04 -.718E+02 -.573E+02 0.250E+04 0.473E+00 0.842E+00 0.226E+01 -.660E-03 -.108E-02 0.346E-01
-.124E+02 0.680E+02 -.258E+04 0.124E+02 -.681E+02 0.258E+04 -.259E-01 0.480E-01 0.882E+00 0.158E-03 -.207E-02 0.314E-01
0.244E+02 -.846E+02 -.246E+04 -.241E+02 0.854E+02 0.245E+04 -.333E+00 -.808E+00 0.222E+01 -.193E-02 0.107E-02 0.347E-01
0.113E+02 -.243E+02 -.262E+04 -.113E+02 0.244E+02 0.262E+04 0.589E-01 -.746E-01 0.881E+00 -.691E-03 0.116E-02 0.314E-01
0.528E+02 -.280E+02 -.257E+04 -.532E+02 0.282E+02 0.257E+04 0.377E+00 -.242E+00 0.120E+01 0.113E-03 0.113E-02 0.342E-01
0.887E+01 0.849E+01 -.264E+04 -.889E+01 -.845E+01 0.264E+04 0.152E-01 -.363E-01 0.967E+00 0.590E-03 0.117E-02 0.315E-01
0.128E+02 0.181E+02 -.264E+04 -.128E+02 -.182E+02 0.264E+04 0.429E-01 0.112E+00 0.973E+00 0.332E-04 -.268E-03 0.322E-01
-.958E+00 0.122E+02 -.262E+04 0.850E+00 -.122E+02 0.261E+04 0.109E+00 0.182E-01 0.985E+00 0.743E-03 -.128E-02 0.329E-01
-.284E+02 0.193E+02 -.263E+04 0.283E+02 -.194E+02 0.263E+04 0.278E-01 0.273E-01 0.933E+00 -.373E-04 -.106E-02 0.315E-01
-.802E+02 0.223E+02 -.252E+04 0.804E+02 -.224E+02 0.252E+04 -.160E+00 0.140E+00 0.672E+00 0.111E-02 -.248E-02 0.334E-01
-.134E+02 -.231E+02 -.263E+04 0.134E+02 0.231E+02 0.263E+04 -.265E-01 -.397E-01 0.950E+00 0.949E-03 0.232E-02 0.326E-01
-.472E+02 -.849E+02 -.247E+04 0.476E+02 0.850E+02 0.247E+04 -.377E+00 -.656E-01 0.189E+00 0.626E-04 0.144E-02 0.357E-01
-.637E+01 -.532E+02 -.262E+04 0.643E+01 0.534E+02 0.262E+04 -.641E-01 -.124E+00 0.942E+00 -.837E-03 0.226E-02 0.324E-01
-.362E+02 -.290E+02 -.261E+04 0.362E+02 0.291E+02 0.261E+04 -.431E-01 -.331E-01 0.923E+00 0.180E-02 0.127E-02 0.332E-01
-.209E+02 0.209E+02 -.222E+03 0.202E+02 -.202E+02 0.216E+03 0.910E+00 -.187E+01 0.547E+01 -.286E-04 -.245E-04 -.272E-02
-.580E+02 -.442E+02 -.264E+03 0.611E+02 0.463E+02 0.262E+03 -.364E+01 -.236E+01 0.377E+01 -.113E-04 0.615E-04 -.227E-02
-.311E+02 0.287E+02 -.315E+03 0.376E+02 -.317E+02 0.318E+03 -.677E+01 0.310E+01 -.264E+01 -.395E-03 0.138E-03 -.280E-02
0.200E+02 -.919E+02 -.331E+03 -.203E+02 0.994E+02 0.334E+03 0.106E+00 -.765E+01 -.263E+01 -.611E-04 -.301E-03 -.285E-02
-.261E+02 -.121E+03 -.168E+04 0.815E+00 0.116E+03 0.168E+04 0.260E+02 0.566E+01 -.242E+01 -.373E-03 -.299E-03 -.156E-01
0.174E+03 -.219E+01 -.182E+04 -.206E+03 -.205E+02 0.180E+04 0.319E+02 0.229E+02 0.208E+02 -.271E-03 0.318E-03 -.165E-01
-.198E+03 0.270E+03 -.166E+04 0.221E+03 -.308E+03 0.167E+04 -.226E+02 0.377E+02 -.108E+02 -.268E-03 0.288E-03 -.167E-01
0.255E+03 0.175E+02 -.167E+04 -.302E+03 -.192E+02 0.167E+04 0.486E+02 0.100E+01 -.851E+01 0.115E-03 0.163E-03 -.174E-01
-.181E+03 -.129E+03 -.174E+04 0.183E+03 0.139E+03 0.175E+04 -.370E+01 -.922E+01 -.132E+02 -.491E-03 -.290E-04 -.168E-01
-----------------------------------------------------------------------------------------------
-.708E+02 -.496E+02 0.517E+01 0.455E-12 0.455E-12 -.111E-10 0.708E+02 0.496E+02 -.938E+01 -.166E-02 0.398E-03 0.422E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00202 6.36593 0.01958 0.000822 -0.002373 -0.005856
9.61894 8.76655 0.01603 -0.000006 -0.001929 0.000955
8.23244 6.36692 0.01820 0.000721 -0.000928 -0.008816
6.84453 8.76704 0.02556 0.002095 -0.001791 -0.004855
12.38735 3.96456 0.02085 0.003497 -0.001552 -0.003445
11.00406 1.56243 0.03044 0.001489 -0.000173 0.000099
9.61793 3.96444 0.02164 0.000223 -0.001354 -0.009243
2.68887 1.56574 0.02089 0.000615 0.001138 -0.004994
15.16020 8.76635 0.03068 0.003933 -0.001184 -0.001321
13.77218 6.36740 0.01626 0.003185 -0.002058 -0.002094
12.38744 8.76596 0.02299 0.002716 -0.001098 0.001818
5.45905 6.36636 0.01546 0.003631 -0.000038 -0.006004
8.23102 1.56252 0.02630 0.002083 0.000945 -0.003013
6.84662 3.96368 0.01977 0.002314 -0.000244 -0.008362
5.46006 1.56309 0.02527 0.000581 -0.002012 -0.007418
4.07351 3.96408 0.01584 0.000051 -0.000301 -0.011659
12.38795 7.16119 2.31708 0.001337 -0.001605 -0.005935
11.00368 4.75782 2.31642 -0.000831 0.000465 -0.008311
9.61829 7.16442 2.31364 0.000808 -0.002779 -0.003284
13.77437 4.76046 2.30793 0.003861 -0.001939 -0.003562
11.00358 9.56099 2.32321 0.001502 0.003046 -0.005340
4.07732 2.36154 2.31865 -0.001466 0.002607 -0.008238
8.23488 9.56616 2.31380 -0.003989 -0.002501 -0.005057
12.39358 2.35829 2.32239 -0.004106 0.003403 0.000692
8.23225 4.76040 2.31108 -0.003633 -0.000479 -0.001923
6.84415 7.16154 2.31286 0.002589 -0.003833 0.002783
5.45899 4.75938 2.30619 -0.001799 0.000094 -0.012388
15.16039 7.15928 2.31610 0.002904 0.000037 -0.003774
9.61922 2.35599 2.32104 -0.001741 0.005916 0.000448
13.77356 9.56078 2.32603 0.002732 0.000267 -0.001874
6.84580 2.35916 2.32109 0.000548 0.002195 -0.009350
16.54746 9.55542 2.33385 0.001512 0.002605 -0.005145
5.46134 3.15342 4.57225 0.001542 -0.000144 -0.016722
4.06971 5.55361 4.55376 -0.002276 0.001394 -0.005035
2.68492 3.15312 4.57467 -0.003744 0.000323 -0.007206
12.38432 5.55113 4.56795 -0.002408 0.003453 -0.009246
6.84640 0.75674 4.58609 0.000659 0.000424 -0.010468
11.00248 7.95730 4.57977 0.003720 -0.000115 -0.011398
4.07320 0.75847 4.58125 -0.001674 -0.004171 -0.008953
13.77397 7.96180 4.57630 0.000318 0.002510 -0.005252
9.62103 5.55403 4.56611 -0.002716 0.000330 -0.011170
8.23982 3.15198 4.57032 -0.011288 0.001034 -0.013435
6.84631 5.55590 4.55645 -0.008095 -0.005351 -0.006370
11.00512 3.14734 4.57853 -0.005023 0.007034 -0.009699
8.23138 7.96925 4.56331 -0.000127 0.001017 -0.012083
1.30077 0.75522 4.58518 -0.001886 -0.002124 -0.009365
5.45951 7.95134 4.58907 0.000457 0.000825 -0.010101
9.61861 0.75292 4.58975 0.000106 0.003285 -0.009877
6.84842 3.93904 6.84339 -0.008018 -0.007730 -0.035124
5.45659 1.54515 6.88395 0.003089 -0.002457 -0.016159
4.05433 3.94074 6.84158 0.004372 -0.003541 -0.011199
8.23121 1.54875 6.88744 0.000433 -0.001036 -0.020795
5.45477 6.34864 6.84724 -0.007964 0.002545 -0.002592
15.15423 8.75448 6.89077 -0.000670 0.001490 -0.013240
13.75417 6.35975 6.84146 -0.006675 -0.002241 -0.007157
12.38468 8.75601 6.88527 -0.004363 0.003533 -0.014639
2.68035 1.54561 6.88407 0.000862 -0.000581 -0.019748
12.37827 3.95022 6.87628 0.002109 0.002349 -0.012629
10.99858 1.54964 6.89060 -0.000003 0.002275 -0.019399
9.62240 3.94774 6.87145 -0.001277 0.016023 -0.020467
9.61630 8.75698 6.87847 -0.002082 -0.002735 -0.014399
8.24326 6.36925 6.82929 0.022503 -0.019989 0.060641
6.84698 8.75658 6.88241 -0.003372 -0.004575 -0.014599
11.00166 6.35438 6.87606 -0.011061 -0.004775 -0.005420
8.33940 3.66708 9.73221 0.211031 -1.158631 0.105226
8.26323 5.46739 8.80956 -0.529139 -0.214922 1.094488
5.55559 4.88332 9.56997 -0.191632 0.129535 -0.116293
4.70864 6.17583 9.55900 -0.163446 -0.168253 -0.024054
7.59242 5.03053 9.48645 0.737190 0.617026 -0.219362
4.70016 5.25116 9.23241 0.282224 0.238775 0.300893
8.53935 3.27956 10.69050 -0.161451 -0.340063 -0.375951
6.36976 4.47281 11.52592 1.051989 -0.679688 0.396876
7.82368 4.54824 11.31409 -1.220394 1.595395 -0.694053
-----------------------------------------------------------------------------------
total drift: -0.000316 -0.000078 0.010797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.0008822081 eV
energy without entropy= -453.9990790885 energy(sigma->0) = -454.00028117
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 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 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.213 7.203 7.791
13 0.375 0.214 7.202 7.792
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 7.198 7.835
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.199 7.837
24 0.366 0.274 7.196 7.835
25 0.365 0.273 7.198 7.837
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.198 7.837
29 0.365 0.273 7.196 7.835
30 0.365 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.195 7.835
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.194 7.835
36 0.366 0.273 7.198 7.837
37 0.365 0.272 7.197 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.197 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.837
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.366 0.273 7.201 7.840
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.192 7.832
48 0.365 0.273 7.198 7.836
49 0.371 0.214 7.215 7.800
50 0.375 0.213 7.205 7.792
51 0.366 0.212 7.210 7.788
52 0.375 0.215 7.203 7.793
53 0.364 0.216 7.208 7.787
54 0.374 0.213 7.206 7.793
55 0.376 0.215 7.209 7.799
56 0.375 0.215 7.202 7.792
57 0.375 0.214 7.202 7.791
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.202 7.791
60 0.376 0.217 7.208 7.801
61 0.376 0.216 7.201 7.793
62 0.383 0.226 7.214 7.823
63 0.374 0.213 7.204 7.792
64 0.375 0.215 7.203 7.793
65 1.069 0.724 0.364 2.157
66 1.088 0.603 0.293 1.984
67 1.146 0.640 0.344 2.129
68 1.172 0.621 0.347 2.140
69 0.153 0.623 0.000 0.776
70 0.148 0.637 0.000 0.785
71 0.152 0.631 0.000 0.783
72 0.155 0.622 0.000 0.777
73 0.529 0.670 0.089 1.288
--------------------------------------------------
tot 29.29 21.38 462.29 512.96
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): 5841.928
User time (sec): 4588.509
System time (sec): 1253.419
Elapsed time (sec): 5846.289
Maximum memory used (kb): 215540.
Average memory used (kb): N/A
Minor page faults: 491815
Major page faults: 8
Voluntary context switches: 3475