iterations/neb1_max2_image05_iter38_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 16:02:35
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.661 0.663 0.001- 3 2.77 10 2.77 2 2.77 7 2.77 11 2.77 5 2.77 19 2.80 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.80
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 12 2.77 7 2.77 14 2.77 19 2.80 26 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 9 2.77 12 2.77 8 2.77 3 2.77 2 2.77 23 2.79 26 2.80
32 2.80
5 0.911 0.413 0.001- 7 2.77 8 2.77 6 2.77 1 2.77 16 2.77 10 2.77 20 2.79 18 2.80
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.81
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 6 2.77 13 2.77 25 2.79 18 2.80
29 2.81
8 0.161 0.163 0.001- 16 2.77 6 2.77 15 2.77 5 2.77 4 2.77 2 2.77 22 2.80 23 2.80
24 2.80
9 0.911 0.913 0.001- 6 2.77 13 2.77 4 2.77 12 2.77 10 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.911 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.77 16 2.78 20 2.80 17 2.80
28 2.80
11 0.661 0.913 0.001- 2 2.77 15 2.77 10 2.77 13 2.77 1 2.77 9 2.77 21 2.80 17 2.80
30 2.80
12 0.161 0.663 0.001- 9 2.77 4 2.77 3 2.77 16 2.77 10 2.77 14 2.77 27 2.80 26 2.80
28 2.80
13 0.661 0.163 0.001- 9 2.77 11 2.77 15 2.77 14 2.77 6 2.77 7 2.77 31 2.80 29 2.80
30 2.80
14 0.411 0.413 0.001- 7 2.77 13 2.77 15 2.77 16 2.77 3 2.77 12 2.77 27 2.79 25 2.79
31 2.80
15 0.411 0.163 0.001- 2 2.77 11 2.77 13 2.77 8 2.77 14 2.77 16 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 12 2.77 5 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 36 2.77 40 2.77 38 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
18 2.77 1 2.80 11 2.80 10 2.80
18 0.745 0.495 0.080- 36 2.76 41 2.76 20 2.77 29 2.77 25 2.77 24 2.77 17 2.77 19 2.78
44 2.78 7 2.80 5 2.80 1 2.80
19 0.494 0.746 0.080- 45 2.76 21 2.77 38 2.77 17 2.77 23 2.77 41 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 2.76 36 2.77 28 2.77 27 2.77 18 2.77 24 2.77 22 2.77 17 2.77
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 39 2.77 19 2.77 38 2.77 23 2.77 37 2.77 30 2.77 31 2.77 17 2.77
22 2.77 11 2.80 15 2.80 2 2.80
22 0.245 0.246 0.080- 33 2.76 35 2.77 23 2.77 24 2.77 27 2.77 31 2.77 21 2.77 20 2.77
39 2.77 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.76 24 2.77 22 2.77 21 2.77 39 2.77 19 2.77 32 2.77 26 2.78
46 2.78 4 2.79 2 2.80 8 2.80
24 0.995 0.245 0.080- 35 2.75 23 2.77 44 2.77 22 2.77 20 2.77 29 2.77 18 2.77 46 2.77
32 2.78 6 2.79 8 2.80 5 2.81
25 0.494 0.496 0.080- 43 2.76 41 2.76 18 2.77 26 2.77 27 2.77 42 2.77 31 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 32 2.76 45 2.76 28 2.77 27 2.77 25 2.77 19 2.77 23 2.78
47 2.78 4 2.80 3 2.80 12 2.80
27 0.244 0.496 0.079- 34 2.76 43 2.76 22 2.77 28 2.77 20 2.77 26 2.77 25 2.77 31 2.77
33 2.77 14 2.79 16 2.79 12 2.80
28 0.995 0.746 0.080- 34 2.75 32 2.77 26 2.77 40 2.77 27 2.77 20 2.77 17 2.77 30 2.77
47 2.78 9 2.79 12 2.80 10 2.80
29 0.745 0.245 0.080- 42 2.76 44 2.76 30 2.77 18 2.77 24 2.77 32 2.77 31 2.77 25 2.78
48 2.78 6 2.79 13 2.80 7 2.81
30 0.744 0.996 0.080- 40 2.76 37 2.77 29 2.77 48 2.77 21 2.77 17 2.77 31 2.77 28 2.77
32 2.77 9 2.80 11 2.80 13 2.80
31 0.495 0.246 0.080- 33 2.76 42 2.76 22 2.77 21 2.77 30 2.77 27 2.77 25 2.77 29 2.77
37 2.77 13 2.80 15 2.80 14 2.80
32 0.995 0.995 0.080- 46 2.76 26 2.76 48 2.76 28 2.77 23 2.77 30 2.77 47 2.77 29 2.77
24 2.78 9 2.80 4 2.80 6 2.81
33 0.328 0.328 0.157- 31 2.76 22 2.76 37 2.77 39 2.77 43 2.77 34 2.77 27 2.77 35 2.78
51 2.78 42 2.78 49 2.78 50 2.82
34 0.078 0.578 0.157- 28 2.75 20 2.76 27 2.76 47 2.77 35 2.77 36 2.77 33 2.77 43 2.77
40 2.78 51 2.80 55 2.80 53 2.80
35 0.078 0.328 0.157- 24 2.75 51 2.76 22 2.77 44 2.77 39 2.77 46 2.77 36 2.77 34 2.77
20 2.78 33 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 18 2.76 41 2.77 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 33 2.77 40 2.77 21 2.77 42 2.77 48 2.77 38 2.77 31 2.77
39 2.77 50 2.80 52 2.80 56 2.80
38 0.578 0.829 0.158- 21 2.77 17 2.77 19 2.77 45 2.77 40 2.77 41 2.77 39 2.77 37 2.77
36 2.77 61 2.80 64 2.80 56 2.80
39 0.328 0.079 0.158- 45 2.77 21 2.77 33 2.77 35 2.77 23 2.77 46 2.77 38 2.77 37 2.77
22 2.77 50 2.80 57 2.80 61 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 56 2.81 54 2.81
41 0.578 0.578 0.157- 18 2.76 25 2.76 36 2.77 42 2.77 19 2.77 38 2.77 43 2.77 44 2.77
62 2.78 45 2.78 64 2.80 60 2.82
42 0.579 0.328 0.157- 29 2.76 44 2.76 31 2.76 48 2.77 41 2.77 37 2.77 25 2.77 49 2.78
43 2.78 33 2.78 60 2.81 52 2.82
43 0.328 0.579 0.157- 25 2.76 26 2.76 47 2.76 27 2.76 33 2.77 41 2.77 34 2.77 42 2.78
45 2.78 62 2.79 49 2.80 53 2.80
44 0.828 0.328 0.158- 42 2.76 29 2.76 46 2.77 48 2.77 35 2.77 24 2.77 36 2.77 41 2.77
18 2.78 58 2.79 59 2.81 60 2.81
45 0.328 0.829 0.157- 23 2.76 26 2.76 46 2.76 19 2.76 39 2.77 38 2.77 47 2.77 43 2.78
41 2.78 62 2.79 61 2.80 63 2.81
46 0.078 0.078 0.158- 32 2.76 45 2.76 44 2.77 48 2.77 35 2.77 39 2.77 24 2.77 23 2.78
47 2.78 57 2.79 63 2.80 59 2.81
47 0.079 0.828 0.158- 43 2.76 34 2.77 45 2.77 40 2.77 32 2.77 48 2.78 46 2.78 53 2.78
28 2.78 26 2.78 63 2.79 54 2.80
48 0.828 0.078 0.158- 32 2.76 40 2.77 44 2.77 46 2.77 42 2.77 30 2.77 37 2.77 47 2.78
29 2.78 59 2.80 52 2.80 54 2.80
49 0.413 0.410 0.236- 52 2.76 60 2.77 50 2.77 42 2.78 33 2.78 53 2.78 62 2.79 51 2.80
43 2.80
50 0.412 0.161 0.237- 56 2.76 61 2.77 49 2.77 51 2.77 52 2.77 57 2.78 37 2.80 39 2.80
33 2.82
51 0.161 0.409 0.235- 57 2.76 35 2.76 58 2.76 50 2.77 33 2.78 53 2.78 55 2.79 34 2.80
49 2.80
52 0.662 0.161 0.237- 49 2.76 54 2.76 59 2.77 56 2.77 60 2.77 50 2.77 48 2.80 37 2.80
42 2.82
53 0.162 0.660 0.236- 47 2.78 49 2.78 54 2.78 51 2.78 63 2.79 55 2.79 62 2.79 43 2.80
34 2.80
54 0.911 0.912 0.237- 52 2.76 56 2.77 59 2.77 55 2.78 63 2.78 53 2.78 48 2.80 47 2.80
40 2.81
55 0.909 0.662 0.235- 64 2.75 56 2.76 36 2.77 40 2.77 58 2.77 54 2.78 53 2.79 51 2.79
34 2.80
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.77 52 2.77 54 2.77 64 2.77 37 2.80 38 2.80
40 2.81
57 0.161 0.161 0.237- 51 2.76 63 2.76 61 2.77 59 2.77 50 2.78 58 2.78 46 2.79 39 2.80
35 2.82
58 0.911 0.411 0.237- 60 2.76 51 2.76 59 2.77 64 2.77 55 2.77 57 2.78 44 2.79 35 2.81
36 2.81
59 0.911 0.161 0.237- 52 2.77 58 2.77 60 2.77 57 2.77 54 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.662 0.411 0.237- 58 2.76 49 2.77 59 2.77 52 2.77 64 2.77 62 2.77 44 2.81 42 2.81
41 2.82
61 0.411 0.912 0.237- 62 2.76 50 2.77 57 2.77 63 2.77 56 2.77 64 2.77 38 2.80 39 2.80
45 2.80
62 0.412 0.662 0.236- 66 2.32 64 2.76 61 2.76 63 2.77 60 2.77 41 2.78 45 2.79 53 2.79
43 2.79 49 2.79
63 0.162 0.912 0.237- 57 2.76 61 2.77 62 2.77 59 2.77 54 2.78 53 2.79 47 2.79 46 2.80
45 2.81
64 0.661 0.662 0.237- 55 2.75 62 2.76 58 2.77 61 2.77 60 2.77 56 2.77 38 2.80 41 2.80
36 2.81
65 0.584 0.354 0.331- 71 0.99 66 2.03 73 2.10
66 0.468 0.552 0.307- 69 1.01 65 2.03 62 2.32
67 0.243 0.509 0.331- 70 0.98 68 1.54
68 0.102 0.646 0.330- 70 0.97 67 1.54
69 0.405 0.565 0.333- 66 1.01
70 0.151 0.553 0.317- 68 0.97 67 0.98
71 0.596 0.343 0.365- 65 0.99
72 0.347 0.459 0.395-
73 0.461 0.485 0.384- 65 2.10
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660823680 0.662978050 0.000674460
0.411036850 0.913051700 0.000584340
0.410973310 0.663080420 0.000649210
0.160810340 0.913075380 0.000922460
0.910811450 0.412893030 0.000713730
0.911122450 0.162728020 0.001058200
0.661031710 0.412890200 0.000754560
0.160959180 0.163018930 0.000652130
0.910898370 0.913014730 0.001119110
0.910626490 0.663154410 0.000582510
0.660784640 0.912996420 0.000831440
0.160876340 0.663039060 0.000559210
0.661003210 0.162772170 0.000915260
0.411117760 0.412842490 0.000704070
0.411063780 0.162788490 0.000835910
0.160953900 0.412871710 0.000510290
0.744418110 0.745769500 0.079742460
0.744655020 0.495453730 0.079755070
0.494362790 0.746133630 0.079646920
0.994498450 0.495735350 0.079411580
0.494534990 0.995742190 0.079964650
0.244626160 0.245825000 0.079685970
0.244559450 0.996159060 0.079669920
0.995008920 0.245471490 0.079901020
0.494476620 0.495827670 0.079622770
0.244352370 0.745801200 0.079709830
0.244486040 0.495689690 0.079412550
0.994664840 0.745557540 0.079787970
0.744951180 0.245318480 0.079914120
0.744473710 0.995678210 0.080082710
0.494558730 0.245639200 0.079857800
0.994997060 0.994988290 0.080393900
0.328382320 0.328235970 0.157254260
0.077903450 0.578272910 0.156798720
0.077768580 0.328236090 0.157318990
0.827882610 0.578031960 0.157183230
0.578129410 0.078738720 0.157809100
0.578017130 0.828587230 0.157608750
0.327849170 0.078807350 0.157636810
0.827731690 0.829083120 0.157539280
0.578338210 0.578316430 0.157276820
0.579031080 0.328211930 0.157358220
0.328071760 0.578513170 0.157049370
0.828337830 0.327866440 0.157670360
0.327648220 0.829419490 0.157229760
0.077945060 0.078394200 0.157801160
0.078569420 0.827549950 0.158197280
0.828371120 0.078249420 0.157979890
0.413002250 0.409743790 0.235674480
0.411763160 0.160812530 0.236847420
0.160821240 0.409497920 0.235233560
0.661707230 0.161169620 0.237097810
0.161634940 0.660270420 0.236237090
0.910902020 0.911603290 0.237181230
0.909296530 0.662040470 0.235444340
0.660970330 0.911800410 0.236935500
0.161282740 0.160654450 0.236849890
0.910643440 0.411171090 0.236611760
0.911200630 0.161291300 0.237111420
0.661630770 0.411247140 0.237106870
0.411364050 0.911537220 0.236704280
0.412224000 0.662168500 0.235581500
0.161774200 0.911513460 0.236895660
0.661252770 0.661528860 0.236639140
0.583602090 0.353922620 0.330973810
0.467895600 0.551556540 0.306694340
0.243458340 0.509382950 0.331211780
0.101546300 0.645513610 0.330454580
0.404943670 0.564773820 0.333489980
0.151224980 0.553301050 0.316596340
0.595520750 0.343398500 0.364668620
0.347143390 0.458644500 0.394730620
0.460863760 0.485275590 0.384471270
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66082368 0.66297805 0.00067446
0.41103685 0.91305170 0.00058434
0.41097331 0.66308042 0.00064921
0.16081034 0.91307538 0.00092246
0.91081145 0.41289303 0.00071373
0.91112245 0.16272802 0.00105820
0.66103171 0.41289020 0.00075456
0.16095918 0.16301893 0.00065213
0.91089837 0.91301473 0.00111911
0.91062649 0.66315441 0.00058251
0.66078464 0.91299642 0.00083144
0.16087634 0.66303906 0.00055921
0.66100321 0.16277217 0.00091526
0.41111776 0.41284249 0.00070407
0.41106378 0.16278849 0.00083591
0.16095390 0.41287171 0.00051029
0.74441811 0.74576950 0.07974246
0.74465502 0.49545373 0.07975507
0.49436279 0.74613363 0.07964692
0.99449845 0.49573535 0.07941158
0.49453499 0.99574219 0.07996465
0.24462616 0.24582500 0.07968597
0.24455945 0.99615906 0.07966992
0.99500892 0.24547149 0.07990102
0.49447662 0.49582767 0.07962277
0.24435237 0.74580120 0.07970983
0.24448604 0.49568969 0.07941255
0.99466484 0.74555754 0.07978797
0.74495118 0.24531848 0.07991412
0.74447371 0.99567821 0.08008271
0.49455873 0.24563920 0.07985780
0.99499706 0.99498829 0.08039390
0.32838232 0.32823597 0.15725426
0.07790345 0.57827291 0.15679872
0.07776858 0.32823609 0.15731899
0.82788261 0.57803196 0.15718323
0.57812941 0.07873872 0.15780910
0.57801713 0.82858723 0.15760875
0.32784917 0.07880735 0.15763681
0.82773169 0.82908312 0.15753928
0.57833821 0.57831643 0.15727682
0.57903108 0.32821193 0.15735822
0.32807176 0.57851317 0.15704937
0.82833783 0.32786644 0.15767036
0.32764822 0.82941949 0.15722976
0.07794506 0.07839420 0.15780116
0.07856942 0.82754995 0.15819728
0.82837112 0.07824942 0.15797989
0.41300225 0.40974379 0.23567448
0.41176316 0.16081253 0.23684742
0.16082124 0.40949792 0.23523356
0.66170723 0.16116962 0.23709781
0.16163494 0.66027042 0.23623709
0.91090202 0.91160329 0.23718123
0.90929653 0.66204047 0.23544434
0.66097033 0.91180041 0.23693550
0.16128274 0.16065445 0.23684989
0.91064344 0.41117109 0.23661176
0.91120063 0.16129130 0.23711142
0.66163077 0.41124714 0.23710687
0.41136405 0.91153722 0.23670428
0.41222400 0.66216850 0.23558150
0.16177420 0.91151346 0.23689566
0.66125277 0.66152886 0.23663914
0.58360209 0.35392262 0.33097381
0.46789560 0.55155654 0.30669434
0.24345834 0.50938295 0.33121178
0.10154630 0.64551361 0.33045458
0.40494367 0.56477382 0.33348998
0.15122498 0.55330105 0.31659634
0.59552075 0.34339850 0.36466862
0.34714339 0.45864450 0.39473062
0.46086376 0.48527559 0.38447127
position of ions in cartesian coordinates (Angst):
11.00167029 6.36560778 0.01959469
9.61857951 8.76669900 0.01697649
8.23217200 6.36659069 0.01886112
6.84447478 8.76692636 0.02679969
12.38692585 3.96440739 0.02073558
11.00359690 1.56243898 0.03074326
9.61762746 3.96438022 0.02192179
2.68822527 1.56523217 0.01894595
15.16028866 8.76634403 0.03251285
13.77218642 6.36730111 0.01692332
12.38720155 8.76616822 0.02415534
5.45914292 6.36619357 0.01624640
8.23079493 1.56286289 0.02659051
6.84659230 3.96392213 0.02045493
5.45983223 1.56301959 0.02428520
4.07321288 3.96420269 0.01482516
12.38742346 7.16053289 2.31671083
11.00243735 4.75711695 2.31707718
9.61710397 7.16402910 2.31393516
13.77398733 4.75982093 2.30709797
11.00270545 9.56065473 2.32316599
4.07486384 2.36029765 2.31506966
8.23356283 9.56465733 2.31460337
12.39232191 2.35690341 2.32131738
8.23080766 4.76070735 2.31323355
6.84342093 7.16083726 2.31576285
5.45842251 4.75938253 2.30712615
15.16070865 7.15849775 2.31803301
9.61910884 2.35543428 2.32169797
13.77339608 9.56004043 2.32659591
6.84481098 2.35851368 2.32006174
16.54709858 9.55341613 2.33563673
5.46030092 3.15156956 4.56861561
4.06933406 5.55230831 4.55538107
2.68177241 3.15157072 4.57049617
12.38294143 5.54999482 4.56655201
6.84614635 0.75601267 4.58473505
11.00164850 7.95571033 4.57891440
4.07169510 0.75667163 4.57972961
13.77295750 7.96047163 4.57689613
9.61784486 5.55272617 4.56927103
8.23908510 3.15133874 4.57163590
6.84425667 5.55461517 4.56266306
11.00120860 3.14802151 4.58070432
8.23044731 7.96370130 4.56790382
1.29874324 0.75270475 4.58450437
5.45857216 7.94575084 4.59601261
9.61783846 0.75131464 4.58969691
6.85030797 3.93416985 6.84691218
5.45663255 1.54404734 6.88098891
4.05303966 3.93180912 6.83410239
8.22971668 1.54747595 6.88826335
5.45220563 6.33961037 6.86325735
15.15250489 8.75279203 6.89068690
13.75126621 6.35660557 6.84022605
12.38263025 8.75468469 6.88354785
2.67870517 1.54252953 6.88106067
12.37551765 3.94787413 6.87414242
10.99649929 1.54864426 6.88865875
9.61516095 3.94860432 6.88852656
9.61381170 8.75215766 6.87683035
8.24098309 6.35783486 6.84421088
6.84650257 8.75192953 6.88239040
10.99839406 6.35169333 6.87493788
8.43228932 3.39820087 9.61558761
8.24503673 5.29579011 8.91021043
5.52293639 4.89085886 9.62250121
4.70420534 6.19792233 9.60050272
7.62036437 5.42269631 9.68868842
4.74381221 5.31254009 9.19788742
8.50609038 3.29715315 10.59450312
6.39121604 4.40369179 11.46787674
7.79965037 4.65939117 11.16981788
--------------------------------------------------------------------------------------------------------
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 4614 (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 : 9000
total energy-change (2. order) : 0.4226288E+04 (-0.2538986E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.204103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850007
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404385.60765710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92726301
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00003568
eigenvalues EBANDS = 2472.28660936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.28751497 eV
energy without entropy = 4226.28747929 energy(sigma->0) = 4226.28750308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4331057E+04 (-0.3928871E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.204103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850007
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404385.60765710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92726301
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00041544
eigenvalues EBANDS = -1858.76943955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.76898506 eV
energy without entropy = -104.76856962 energy(sigma->0) = -104.76884658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10232
total energy-change (2. order) :-0.3217892E+03 (-0.3014983E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.204103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850007
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404385.60765710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92726301
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00655740
eigenvalues EBANDS = -2180.56562362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.55819629 eV
energy without entropy = -426.56475369 energy(sigma->0) = -426.56038209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10968
total energy-change (2. order) :-0.8485760E+01 (-0.8384341E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.204103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850007
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404385.60765710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92726301
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00966209
eigenvalues EBANDS = -2189.05448782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.04395580 eV
energy without entropy = -435.05361789 energy(sigma->0) = -435.04717650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.2960089E+00 (-0.2950939E+00)
number of electron 674.0000010 magnetization 69.7811817
augmentation part 188.7189988 magnetization 54.6792086
DIPCOR: dipole corrections for dipol
direction 3 min pos 237,
dipolmoment 0.000000 0.000000 -0.000338 electrons x Angstroem
Tr[quadrupol] -14346.204103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.006173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99183E+01 rms(broyden)= 0.99179E+01
rms(prec ) = 0.99864E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65850007
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404385.60765710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.92726301
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00971051
eigenvalues EBANDS = -2189.35054519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.33996475 eV
energy without entropy = -435.34967526 energy(sigma->0) = -435.34320158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9676
total energy-change (2. order) : 0.5743803E+02 (-0.1149907E+02)
number of electron 674.0000010 magnetization 66.5442847
augmentation part 198.5456828 magnetization 47.9198975
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.142958 electrons x Angstroem
Tr[quadrupol] -14336.782999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction 1.224307 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67913E+01 rms(broyden)= 0.67911E+01
rms(prec ) = 0.70041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
1.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87603619
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403653.47173132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.52516791
PAW double counting = 52046.60605265 -50337.74622838
entropy T*S EENTRO = 0.00171460
eigenvalues EBANDS = -2783.86378530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.90193340 eV
energy without entropy = -377.90364799 energy(sigma->0) = -377.90250493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.1445912E+03 (-0.1807420E+02)
number of electron 674.0000010 magnetization 63.6995145
augmentation part 193.7781080 magnetization 52.3329752
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -2.155065 electrons x Angstroem
Tr[quadrupol] -14357.257008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135872 eV
added-field ion interaction -44.175881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94345E+01 rms(broyden)= 0.94343E+01
rms(prec ) = 0.10898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
1.3688 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.34057387
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404432.95133812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.47957864
PAW double counting = 57057.58424958 -55393.81898874
entropy T*S EENTRO = -0.00892661
eigenvalues EBANDS = -2044.28909997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.49311110 eV
energy without entropy = -522.48418449 energy(sigma->0) = -522.49013556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) : 0.7784961E+02 (-0.7984132E+01)
number of electron 674.0000010 magnetization 62.2820611
augmentation part 199.6002739 magnetization 48.8766653
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 2.084247 electrons x Angstroem
Tr[quadrupol] -14351.612610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.127089 eV
added-field ion interaction 67.598765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64733E+01 rms(broyden)= 0.64728E+01
rms(prec ) = 0.81500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
1.6461 0.4953 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.12400383
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403930.09098249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45111012
PAW double counting = 60054.79088600 -58424.32985451
entropy T*S EENTRO = -0.00484204
eigenvalues EBANDS = -2551.75465998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.64349881 eV
energy without entropy = -444.63865677 energy(sigma->0) = -444.64188480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) :-0.8732158E+01 (-0.4385404E+01)
number of electron 674.0000010 magnetization 60.1515821
augmentation part 199.8739967 magnetization 47.2953205
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.220751 electrons x Angstroem
Tr[quadrupol] -14339.674713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.144281 eV
added-field ion interaction -58.774192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70229E+01 rms(broyden)= 0.70225E+01
rms(prec ) = 0.98150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8030
2.0701 0.7113 0.3041 0.1265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.73385421
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403728.35608080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85338076
PAW double counting = 60930.79728509 -59309.08139236
entropy T*S EENTRO = 0.01285512
eigenvalues EBANDS = -2627.50639876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.37565649 eV
energy without entropy = -453.38851161 energy(sigma->0) = -453.37994153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10459
total energy-change (2. order) : 0.5472612E+02 (-0.4520861E+01)
number of electron 674.0000010 magnetization 58.0718713
augmentation part 201.2857068 magnetization 39.9434042
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.134703 electrons x Angstroem
Tr[quadrupol] -14351.793683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037668 eV
added-field ion interaction 26.645399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44993E+01 rms(broyden)= 0.44989E+01
rms(prec ) = 0.53250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7492
2.2730 0.7564 0.3434 0.2678 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.26005777
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403934.82350484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.63414423
PAW double counting = 61893.62567281 -60280.35395955
entropy T*S EENTRO = 0.00120688
eigenvalues EBANDS = -2444.16399694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.64953939 eV
energy without entropy = -398.65074627 energy(sigma->0) = -398.64994168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9614
total energy-change (2. order) : 0.2099796E+02 (-0.8099193E+00)
number of electron 674.0000010 magnetization 57.1081853
augmentation part 201.1257710 magnetization 41.5047589
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.199982 electrons x Angstroem
Tr[quadrupol] -14351.709542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction 4.099348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26192E+01 rms(broyden)= 0.26191E+01
rms(prec ) = 0.29251E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.9913 0.7933 0.7933 0.2891 0.2891 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.75050506
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403989.05301704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.02922951
PAW double counting = 62512.73750019 -60903.45357162
entropy T*S EENTRO = 0.00815855
eigenvalues EBANDS = -2342.84122383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.65157891 eV
energy without entropy = -377.65973746 energy(sigma->0) = -377.65429843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.1428619E+01 (-0.5697135E+00)
number of electron 674.0000010 magnetization 56.1399233
augmentation part 201.1298075 magnetization 40.9107375
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.169535 electrons x Angstroem
Tr[quadrupol] -14349.749412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000841 eV
added-field ion interaction 3.981060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21893E+01 rms(broyden)= 0.21892E+01
rms(prec ) = 0.25668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6672
1.9238 0.8459 0.8459 0.4105 0.2684 0.2684 0.1079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.63254598
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403949.45857480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.14191352
PAW double counting = 61855.16659704 -60236.87680871
entropy T*S EENTRO = -0.00517160
eigenvalues EBANDS = -2390.99430170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.22296002 eV
energy without entropy = -376.21778842 energy(sigma->0) = -376.22123615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10111
total energy-change (2. order) : 0.3804270E+00 (-0.2270585E+00)
number of electron 674.0000010 magnetization 54.7671637
augmentation part 200.9106442 magnetization 38.6104542
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.028213 electrons x Angstroem
Tr[quadrupol] -14349.059927
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 0.494154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13381E+01 rms(broyden)= 0.13381E+01
rms(prec ) = 0.14340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
1.9830 0.8926 0.8926 0.6670 0.2814 0.2814 0.1079 0.1972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.14645815
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403949.30670186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.20658640
PAW double counting = 61794.32357547 -60174.42745278
entropy T*S EENTRO = -0.00161963
eigenvalues EBANDS = -2386.95421903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.84253302 eV
energy without entropy = -375.84091339 energy(sigma->0) = -375.84199314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) :-0.2552984E+01 (-0.1050840E+00)
number of electron 674.0000010 magnetization 53.0887676
augmentation part 200.8395964 magnetization 36.7130239
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.168931 electrons x Angstroem
Tr[quadrupol] -14349.095598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000835 eV
added-field ion interaction -2.958829 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11239E+01 rms(broyden)= 0.11238E+01
rms(prec ) = 0.12162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.0032 0.9795 0.9795 0.6451 0.1079 0.3035 0.3035 0.2393 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69266329
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403966.08435628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.83127670
PAW double counting = 61934.13577779 -60315.05376972
entropy T*S EENTRO = -0.01077403
eigenvalues EBANDS = -2366.07717492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.39551692 eV
energy without entropy = -378.38474290 energy(sigma->0) = -378.39192558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10512
total energy-change (2. order) :-0.4712601E+01 (-0.1059367E+00)
number of electron 674.0000010 magnetization 50.6941384
augmentation part 200.7467265 magnetization 34.1535022
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.220648 electrons x Angstroem
Tr[quadrupol] -14349.338107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001424 eV
added-field ion interaction -4.522992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11530E+01 rms(broyden)= 0.11529E+01
rms(prec ) = 0.13544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6664
1.9945 1.1010 1.1010 0.5615 0.5217 0.5217 0.2775 0.2775 0.1079 0.2000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.12791102
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403985.76006554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.25119337
PAW double counting = 61953.27693758 -60333.49285555
entropy T*S EENTRO = 0.00213223
eigenvalues EBANDS = -2347.68421105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10811768 eV
energy without entropy = -383.11024991 energy(sigma->0) = -383.10882842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11457
total energy-change (2. order) :-0.5333090E+01 (-0.2252205E+00)
number of electron 674.0000010 magnetization 47.4134796
augmentation part 200.4053203 magnetization 31.9159710
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.080845 electrons x Angstroem
Tr[quadrupol] -14349.988570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000191 eV
added-field ion interaction -1.416005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94783E+00 rms(broyden)= 0.94780E+00
rms(prec ) = 0.10128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
1.9849 1.4118 1.4118 0.9844 0.5771 0.5771 0.2813 0.2813 0.1079 0.2332
0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.23613048
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404015.44244905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.23240595
PAW double counting = 61859.54955235 -60237.51447982
entropy T*S EENTRO = 0.00604769
eigenvalues EBANDS = -2325.67925538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.44120752 eV
energy without entropy = -388.44725521 energy(sigma->0) = -388.44322342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.5726411E+01 (-0.1671646E+00)
number of electron 674.0000010 magnetization 46.0845138
augmentation part 200.1711328 magnetization 31.3555676
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.084281 electrons x Angstroem
Tr[quadrupol] -14350.676647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000208 eV
added-field ion interaction 1.224717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83171E+00 rms(broyden)= 0.83168E+00
rms(prec ) = 0.88779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7078
2.0184 1.4434 1.4434 1.0139 0.5212 0.5212 0.4299 0.1079 0.2807 0.2807
0.2002 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87683602
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404044.00994131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.53772806
PAW double counting = 61786.60685559 -60162.88887921
entropy T*S EENTRO = -0.00213493
eigenvalues EBANDS = -2303.45892311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.16761863 eV
energy without entropy = -394.16548370 energy(sigma->0) = -394.16690698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10139
total energy-change (2. order) :-0.9928841E+00 (-0.2717076E-01)
number of electron 674.0000010 magnetization 43.0619458
augmentation part 200.1336161 magnetization 28.5545159
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.072957 electrons x Angstroem
Tr[quadrupol] -14350.711660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000156 eV
added-field ion interaction 0.842488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70482E+00 rms(broyden)= 0.70481E+00
rms(prec ) = 0.73792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
1.9883 1.9883 0.9897 0.9897 0.7615 0.7615 0.6596 0.1079 0.2802 0.2802
0.2881 0.2279 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49465963
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404047.71596383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.96204214
PAW double counting = 61778.81659067 -60154.96399224
entropy T*S EENTRO = -0.00412540
eigenvalues EBANDS = -2299.92055391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.16050269 eV
energy without entropy = -395.15637729 energy(sigma->0) = -395.15912756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11427
total energy-change (2. order) :-0.2946496E+01 (-0.7678101E-01)
number of electron 674.0000010 magnetization 40.2756477
augmentation part 200.1594294 magnetization 26.7600321
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.030077 electrons x Angstroem
Tr[quadrupol] -14350.615914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.167846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66661E+00 rms(broyden)= 0.66660E+00
rms(prec ) = 0.69577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
2.3015 2.3015 0.9370 0.9370 0.8466 0.8466 0.6348 0.1079 0.3780 0.2812
0.2812 0.2591 0.2006 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82014639
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404044.78011837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.12454982
PAW double counting = 61723.87428533 -60099.53131182
entropy T*S EENTRO = -0.00753327
eigenvalues EBANDS = -2303.77785702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.10699868 eV
energy without entropy = -398.09946541 energy(sigma->0) = -398.10448759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.2430198E+01 (-0.6942262E-01)
number of electron 674.0000010 magnetization 39.4116191
augmentation part 200.1638813 magnetization 26.9609373
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.011542 electrons x Angstroem
Tr[quadrupol] -14350.617771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.374354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61712E+00 rms(broyden)= 0.61711E+00
rms(prec ) = 0.65866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.3114 2.3114 0.9554 0.9554 0.8717 0.8717 0.5745 0.3789 0.1079 0.2818
0.2818 0.2640 0.2122 0.2122 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.27796881
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404041.87103628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.57506869
PAW double counting = 61662.64653562 -60037.69171840
entropy T*S EENTRO = -0.01844316
eigenvalues EBANDS = -2307.62641245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.53719692 eV
energy without entropy = -400.51875376 energy(sigma->0) = -400.53104920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.6769733E+00 (-0.8861074E-02)
number of electron 674.0000010 magnetization 37.5428368
augmentation part 200.1593828 magnetization 25.4769524
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.022334 electrons x Angstroem
Tr[quadrupol] -14350.682967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.057553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58453E+00 rms(broyden)= 0.58453E+00
rms(prec ) = 0.61848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7412
2.3327 2.3327 1.0276 1.0276 0.9294 0.9294 0.5842 0.5273 0.5273 0.1079
0.2806 0.2806 0.3097 0.2459 0.2000 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.59475924
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404041.21651899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.03512286
PAW double counting = 61654.82528976 -60029.82746625
entropy T*S EENTRO = -0.02200284
eigenvalues EBANDS = -2307.77419427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.21417024 eV
energy without entropy = -401.19216740 energy(sigma->0) = -401.20683596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11562
total energy-change (2. order) :-0.1594408E+01 (-0.2751046E-01)
number of electron 674.0000010 magnetization 32.0441753
augmentation part 200.1366127 magnetization 20.8142166
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.008976 electrons x Angstroem
Tr[quadrupol] -14350.908599
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.425036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55084E+00 rms(broyden)= 0.55083E+00
rms(prec ) = 0.56933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8309
3.4949 1.9356 1.4555 1.4555 0.9977 0.9977 0.6607 0.6050 0.6050 0.1079
0.3451 0.2810 0.2810 0.2619 0.2301 0.1992 0.2105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22728927
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404042.18156721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.71035282
PAW double counting = 61660.43621161 -60035.66520540
entropy T*S EENTRO = -0.02075793
eigenvalues EBANDS = -2307.48574185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.80857844 eV
energy without entropy = -402.78782051 energy(sigma->0) = -402.80165913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14143
total energy-change (2. order) :-0.3968030E+01 (-0.1641057E+00)
number of electron 674.0000010 magnetization 27.4265532
augmentation part 200.0612341 magnetization 18.2968309
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.021382 electrons x Angstroem
Tr[quadrupol] -14351.375125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 1.012449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49235E+00 rms(broyden)= 0.49234E+00
rms(prec ) = 0.50625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
5.0482 2.0246 1.5296 1.5296 0.9498 0.9498 0.7386 0.6268 0.6268 0.4509
0.1079 0.2804 0.2804 0.3161 0.2541 0.2265 0.2015 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66476267
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404040.15936615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.38481130
PAW double counting = 61662.50871197 -60038.44972183
entropy T*S EENTRO = -0.01397168
eigenvalues EBANDS = -2310.88267478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77660824 eV
energy without entropy = -406.76263656 energy(sigma->0) = -406.77195102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13905
total energy-change (2. order) :-0.3357365E+01 (-0.1033603E+00)
number of electron 674.0000010 magnetization 24.0119884
augmentation part 200.0141457 magnetization 16.9007790
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.015094 electrons x Angstroem
Tr[quadrupol] -14351.317887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.624657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58007E+00 rms(broyden)= 0.58006E+00
rms(prec ) = 0.60910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
6.1473 2.0682 1.5731 1.5731 0.9615 0.9615 0.7436 0.6535 0.6535 0.4425
0.1079 0.3505 0.2805 0.2805 0.2567 0.2567 0.2161 0.2002 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.27697742
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404025.30305022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50196196
PAW double counting = 61602.71923648 -59978.84109566
entropy T*S EENTRO = -0.02608090
eigenvalues EBANDS = -2325.63276231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13397296 eV
energy without entropy = -410.10789206 energy(sigma->0) = -410.12527933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12703
total energy-change (2. order) :-0.1856851E+01 (-0.4971126E-01)
number of electron 674.0000010 magnetization 21.7100319
augmentation part 200.0178407 magnetization 16.1388809
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.010389 electrons x Angstroem
Tr[quadrupol] -14351.006468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.398939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59247E+00 rms(broyden)= 0.59246E+00
rms(prec ) = 0.63345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
6.5338 2.0709 1.6096 1.6096 0.9809 0.9809 0.6739 0.6739 0.6981 0.3619
0.3619 0.1079 0.2834 0.2834 0.2885 0.2842 0.2238 0.2051 0.1981 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25338459
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404007.28262961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84057092
PAW double counting = 61544.51787489 -59920.75599102
entropy T*S EENTRO = -0.02945074
eigenvalues EBANDS = -2342.70542375
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.99082446 eV
energy without entropy = -411.96137372 energy(sigma->0) = -411.98100755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.8031847E+00 (-0.1573444E-01)
number of electron 674.0000010 magnetization 21.2115690
augmentation part 200.0217032 magnetization 16.8196965
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.015642 electrons x Angstroem
Tr[quadrupol] -14350.839739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.553979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60427E+00 rms(broyden)= 0.60427E+00
rms(prec ) = 0.64239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9006
6.4277 2.0789 1.5788 1.5788 0.9638 0.9638 0.7167 0.6596 0.6596 0.3462
0.4400 0.4400 0.1079 0.2813 0.2813 0.3103 0.2627 0.2298 0.1997 0.2077
0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.09834143
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403995.22447407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.03846890
PAW double counting = 61518.63273657 -59895.05541221
entropy T*S EENTRO = -0.02181673
eigenvalues EBANDS = -2354.43269332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79400918 eV
energy without entropy = -412.77219245 energy(sigma->0) = -412.78673694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) :-0.1254835E+00 (-0.1349349E-02)
number of electron 674.0000010 magnetization 22.0126056
augmentation part 200.0261579 magnetization 17.8833211
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.015184 electrons x Angstroem
Tr[quadrupol] -14350.794985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.537778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60829E+00 rms(broyden)= 0.60829E+00
rms(prec ) = 0.64568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
6.3495 2.0578 1.5575 1.5575 1.0687 0.9549 0.9549 0.6676 0.6676 0.6842
0.4831 0.4831 0.1079 0.2808 0.2808 0.3222 0.2850 0.2399 0.2344 0.2008
0.2053 0.1784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11454213
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403992.64205845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.90094804
PAW double counting = 61514.78287843 -59891.26101548
entropy T*S EENTRO = -0.01853434
eigenvalues EBANDS = -2356.96709321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91949263 eV
energy without entropy = -412.90095829 energy(sigma->0) = -412.91331452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.1816297E+00 (-0.8587246E-03)
number of electron 674.0000010 magnetization 23.6521745
augmentation part 200.0319495 magnetization 19.0613859
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.015403 electrons x Angstroem
Tr[quadrupol] -14350.873905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.499574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59451E+00 rms(broyden)= 0.59451E+00
rms(prec ) = 0.63117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
6.2697 1.9013 2.0332 1.5550 1.5550 0.9621 0.9621 0.6880 0.6880 0.6616
0.5211 0.5211 0.1079 0.3683 0.2803 0.2803 0.3086 0.2429 0.2429 0.2145
0.1991 0.2042 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.15274648
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403996.53282808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09511001
PAW double counting = 61526.52877073 -59903.00367133
entropy T*S EENTRO = -0.02386452
eigenvalues EBANDS = -2353.12496647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73786292 eV
energy without entropy = -412.71399840 energy(sigma->0) = -412.72990808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) : 0.1948080E+00 (-0.2699945E-02)
number of electron 674.0000010 magnetization 29.6083735
augmentation part 200.0459564 magnetization 24.0243210
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.021147 electrons x Angstroem
Tr[quadrupol] -14351.005980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction -0.685854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55089E+00 rms(broyden)= 0.55088E+00
rms(prec ) = 0.58317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0407
6.2521 4.9849 1.9968 1.5764 1.5764 1.0407 1.0407 0.7200 0.7200 0.7146
0.6452 0.6452 0.4949 0.1079 0.3511 0.2808 0.2808 0.2970 0.2576 0.2322
0.2000 0.2076 0.1817 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.96645998
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404002.47476823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32673389
PAW double counting = 61555.14121313 -59931.73867422
entropy T*S EENTRO = -0.03094666
eigenvalues EBANDS = -2346.90391311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.54305496 eV
energy without entropy = -412.51210830 energy(sigma->0) = -412.53273941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15219
total energy-change (2. order) : 0.5168842E+00 (-0.2236656E-01)
number of electron 674.0000010 magnetization 35.0760876
augmentation part 200.1050290 magnetization 26.1967702
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.034163 electrons x Angstroem
Tr[quadrupol] -14351.285863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.006083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48591E+00 rms(broyden)= 0.48588E+00
rms(prec ) = 0.50154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
7.8809 6.3264 2.0181 1.6095 1.6095 1.0996 1.0996 0.7393 0.7393 0.7281
0.6345 0.6345 0.4555 0.4555 0.1079 0.2807 0.2807 0.3249 0.2910 0.2547
0.2319 0.2001 0.2069 0.1795 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.64621007
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404011.71871122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.23725737
PAW double counting = 61624.97291380 -60002.11636163
entropy T*S EENTRO = -0.01026564
eigenvalues EBANDS = -2337.20805376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.02617076 eV
energy without entropy = -412.01590512 energy(sigma->0) = -412.02274888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14996
total energy-change (2. order) : 0.4092507E+00 (-0.1903381E-01)
number of electron 674.0000010 magnetization 29.7748074
augmentation part 200.1279718 magnetization 19.5897336
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.055800 electrons x Angstroem
Tr[quadrupol] -14351.316039
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -1.643279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69684E+00 rms(broyden)= 0.69683E+00
rms(prec ) = 0.70744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0464
6.6841 5.8939 2.0415 1.5980 1.5980 1.0856 1.0856 0.7342 0.7342 0.7601
0.6339 0.6339 0.2859 0.4541 0.4541 0.1079 0.2807 0.2807 0.3258 0.2922
0.2553 0.2319 0.2001 0.2071 0.1797 0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.00895708
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -404012.48407261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.15842401
PAW double counting = 61668.54596411 -60046.18034325
entropy T*S EENTRO = -0.00001968
eigenvalues EBANDS = -2335.83666998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.61692006 eV
energy without entropy = -411.61690038 energy(sigma->0) = -411.61691350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13388
total energy-change (2. order) :-0.1408711E+01 (-0.9800554E-02)
number of electron 674.0000010 magnetization 18.4884117
augmentation part 200.1257028 magnetization 9.4297413
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.037469 electrons x Angstroem
Tr[quadrupol] -14351.030343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction -1.215224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50179E+00 rms(broyden)= 0.50178E+00
rms(prec ) = 0.51108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0948
9.8550 2.2656 2.2656 2.1141 1.7005 1.7005 1.1140 1.1140 0.7062 0.7062
0.6324 0.6324 0.6528 0.6528 0.6093 0.1079 0.3555 0.2807 0.2807 0.3041
0.2602 0.2602 0.2317 0.2001 0.2071 0.1799 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43706190
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403999.56369196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39287904
PAW double counting = 61604.19053470 -59981.39943726
entropy T*S EENTRO = -0.00930050
eigenvalues EBANDS = -2349.24451711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.02563094 eV
energy without entropy = -413.01633043 energy(sigma->0) = -413.02253077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16344
total energy-change (2. order) :-0.2781184E+00 (-0.5103345E-01)
number of electron 674.0000010 magnetization 12.5321394
augmentation part 200.1330463 magnetization 8.3570680
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.024859 electrons x Angstroem
Tr[quadrupol] -14349.964230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.657912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58039E+00 rms(broyden)= 0.58036E+00
rms(prec ) = 0.59517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
12.8100 2.5105 2.5105 2.0920 1.7249 1.7249 1.1645 1.1645 0.7041 0.7041
0.7093 0.7093 0.6233 0.6233 0.5379 0.1079 0.3611 0.2807 0.2807 0.3214
0.2879 0.2591 0.2319 0.2351 0.2001 0.2071 0.1798 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31022142
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403950.04554525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.59150123
PAW double counting = 61467.29600757 -59844.22683496
entropy T*S EENTRO = -0.02490471
eigenvalues EBANDS = -2400.37503489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.30374934 eV
energy without entropy = -413.27884463 energy(sigma->0) = -413.29544777
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15146
total energy-change (2. order) :-0.4358071E+00 (-0.1752853E-01)
number of electron 674.0000010 magnetization 7.3179791
augmentation part 200.1305422 magnetization 5.4053241
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.063708 electrons x Angstroem
Tr[quadrupol] -14349.365584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction 1.115837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53039E+00 rms(broyden)= 0.53038E+00
rms(prec ) = 0.54321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2491
15.2744 2.5289 2.5289 2.0706 1.7430 1.7430 1.1849 1.1849 0.6964 0.6964
0.7140 0.7140 0.6018 0.6018 0.4691 0.4691 0.1079 0.3584 0.2807 0.2807
0.2995 0.2641 0.2482 0.2320 0.2001 0.2071 0.1791 0.1687 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.76804561
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403922.05454981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92042410
PAW double counting = 61437.18589593 -59814.49469553
entropy T*S EENTRO = 0.00203791
eigenvalues EBANDS = -2428.23755495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.73955648 eV
energy without entropy = -413.74159439 energy(sigma->0) = -413.74023578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13931
total energy-change (2. order) :-0.8138564E+00 (-0.9400763E-02)
number of electron 674.0000010 magnetization 4.9742837
augmentation part 200.1462095 magnetization 3.8524767
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.080214 electrons x Angstroem
Tr[quadrupol] -14348.841423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 1.644280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30603E+00 rms(broyden)= 0.30602E+00
rms(prec ) = 0.31009E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
15.6992 2.5305 2.5305 2.0715 1.7393 1.7393 1.1865 1.1865 0.6934 0.6934
0.7075 0.7075 0.5980 0.5980 0.4695 0.4695 0.3575 0.1079 0.2808 0.2808
0.2978 0.2635 0.2409 0.2322 0.2001 0.2070 0.1793 0.1699 0.1504 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29641874
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403900.40901914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.93860036
PAW double counting = 61419.50233456 -59797.08452144
entropy T*S EENTRO = 0.01702820
eigenvalues EBANDS = -2449.98509446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.55341293 eV
energy without entropy = -414.57044113 energy(sigma->0) = -414.55908899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11220
total energy-change (2. order) :-0.3703904E+00 (-0.2020532E-02)
number of electron 674.0000010 magnetization 5.0570925
augmentation part 200.1581789 magnetization 4.2534508
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.086765 electrons x Angstroem
Tr[quadrupol] -14348.586116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction 2.037430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23786E+00 rms(broyden)= 0.23786E+00
rms(prec ) = 0.24166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
15.8117 2.6298 2.6298 2.0539 1.7172 1.7172 1.1882 1.1882 0.6795 0.6795
0.7107 0.7107 0.6038 0.6038 0.5080 0.5080 0.5205 0.3963 0.1079 0.3458
0.2807 0.2807 0.2987 0.2615 0.2516 0.2318 0.2001 0.2071 0.1798 0.1702
0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.68953707
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403890.03788102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.50602382
PAW double counting = 61415.61422032 -59793.29529467
entropy T*S EENTRO = 0.00843719
eigenvalues EBANDS = -2460.57968632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92380334 eV
energy without entropy = -414.93224054 energy(sigma->0) = -414.92661574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10419
total energy-change (2. order) :-0.9238926E-01 (-0.6847135E-03)
number of electron 674.0000010 magnetization 4.3952035
augmentation part 200.1668001 magnetization 3.6216182
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.088754 electrons x Angstroem
Tr[quadrupol] -14348.502303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction 2.084153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21844E+00 rms(broyden)= 0.21844E+00
rms(prec ) = 0.22397E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
17.8749 2.7182 2.7182 1.8706 1.8706 1.6763 1.2362 1.2362 1.0227 1.0227
0.6602 0.6602 0.7012 0.7012 0.6005 0.6005 0.5275 0.5275 0.1079 0.3571
0.2807 0.2807 0.3072 0.2808 0.2539 0.2539 0.2318 0.2001 0.2071 0.1799
0.1695 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73625012
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403886.66630307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.39290008
PAW double counting = 61433.98334496 -59811.80401628
entropy T*S EENTRO = 0.00815612
eigenvalues EBANDS = -2463.83736478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01619260 eV
energy without entropy = -415.02434872 energy(sigma->0) = -415.01891131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12709
total energy-change (2. order) :-0.5839557E+00 (-0.3302157E-02)
number of electron 674.0000010 magnetization 1.8493887
augmentation part 200.1953122 magnetization 1.2862876
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.116703 electrons x Angstroem
Tr[quadrupol] -14348.171262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000398 eV
added-field ion interaction 6.570639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14704E+00 rms(broyden)= 0.14703E+00
rms(prec ) = 0.15269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
20.3858 2.4331 2.4331 2.2085 2.2085 1.4087 1.4087 1.4026 1.0593 1.0593
0.6920 0.6920 0.6899 0.6899 0.5862 0.5862 0.6291 0.5430 0.4000 0.1079
0.3542 0.2807 0.2807 0.3043 0.2812 0.2566 0.2487 0.2318 0.2001 0.2071
0.1799 0.1695 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.22256810
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403864.72702094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.61658713
PAW double counting = 61504.99786454 -59883.63860846
entropy T*S EENTRO = 0.00441424
eigenvalues EBANDS = -2489.24679318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.60014830 eV
energy without entropy = -415.60456254 energy(sigma->0) = -415.60161972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12622
total energy-change (2. order) :-0.3748664E+00 (-0.3301605E-02)
number of electron 674.0000010 magnetization 0.9520962
augmentation part 200.2240284 magnetization 0.8983933
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.126900 electrons x Angstroem
Tr[quadrupol] -14347.349843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction 3.737145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10887E+00 rms(broyden)= 0.10887E+00
rms(prec ) = 0.11623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3684
21.3895 2.4306 2.4306 2.1856 2.1856 1.4384 1.4384 1.4858 1.1232 1.1232
0.7690 0.7690 0.6786 0.6786 0.6458 0.5830 0.5830 0.4862 0.4862 0.1079
0.3564 0.3564 0.2807 0.2807 0.3014 0.2729 0.2520 0.2520 0.2318 0.2001
0.2071 0.1799 0.1695 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.38900139
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403841.48703126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06958178
PAW double counting = 61510.06054390 -59889.05437138
entropy T*S EENTRO = -0.00099290
eigenvalues EBANDS = -2509.12258645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97501466 eV
energy without entropy = -415.97402177 energy(sigma->0) = -415.97468370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.2591142E+00 (-0.1018345E-02)
number of electron 674.0000010 magnetization 0.8770191
augmentation part 200.2318291 magnetization 0.9877374
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.155322 electrons x Angstroem
Tr[quadrupol] -14347.292045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000706 eV
added-field ion interaction 8.281538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87892E-01 rms(broyden)= 0.87891E-01
rms(prec ) = 0.92143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
21.7715 2.3336 2.3336 2.2076 2.2076 1.5346 1.5346 1.5443 1.1329 1.1329
0.8168 0.8168 0.6766 0.6766 0.6643 0.5777 0.5777 0.5280 0.5280 0.4693
0.1079 0.3610 0.2807 0.2807 0.3084 0.2977 0.2699 0.2553 0.2481 0.2318
0.2001 0.2071 0.1799 0.1695 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.93315955
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403832.03072571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77077057
PAW double counting = 61494.27702789 -59873.11825828
entropy T*S EENTRO = -0.00026517
eigenvalues EBANDS = -2523.23667798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23412887 eV
energy without entropy = -416.23386370 energy(sigma->0) = -416.23404048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11105
total energy-change (2. order) :-0.2297925E+00 (-0.9244648E-03)
number of electron 674.0000010 magnetization 0.7528292
augmentation part 200.2239277 magnetization 0.8715244
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.163805 electrons x Angstroem
Tr[quadrupol] -14347.087330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000785 eV
added-field ion interaction 10.200046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84770E-01 rms(broyden)= 0.84769E-01
rms(prec ) = 0.91146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
22.2188 2.4347 2.4347 2.2454 2.2454 1.6254 1.4638 1.4638 0.9561 0.9561
0.9149 0.9149 0.9252 0.6592 0.6592 0.5961 0.5961 0.5934 0.5934 0.5023
0.1079 0.3676 0.2807 0.2807 0.3357 0.3031 0.2739 0.2557 0.2479 0.2318
0.2001 0.2071 0.2087 0.1799 0.1695 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.85158783
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403824.66299331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54715129
PAW double counting = 61493.91163539 -59872.59429722
entropy T*S EENTRO = -0.00068494
eigenvalues EBANDS = -2532.68716069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46392141 eV
energy without entropy = -416.46323646 energy(sigma->0) = -416.46369309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11808
total energy-change (2. order) :-0.1241568E+00 (-0.1449342E-02)
number of electron 674.0000010 magnetization 0.5474777
augmentation part 200.2107879 magnetization 0.6792169
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.165703 electrons x Angstroem
Tr[quadrupol] -14346.654380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000803 eV
added-field ion interaction 10.812655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73412E-01 rms(broyden)= 0.73411E-01
rms(prec ) = 0.77429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
22.7144 2.5159 2.5159 2.2488 2.2488 1.8786 1.3775 1.3775 1.3125 1.0169
1.0169 0.7662 0.7662 0.6612 0.6612 0.6645 0.6645 0.6033 0.6033 0.4592
0.4592 0.1079 0.3559 0.2807 0.2807 0.3108 0.2916 0.2747 0.2545 0.2492
0.2318 0.2001 0.2071 0.1799 0.1695 0.1675 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.46417918
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403812.71426622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42589663
PAW double counting = 61497.74665807 -59876.24278616
entropy T*S EENTRO = -0.00139979
eigenvalues EBANDS = -2545.43720014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58807818 eV
energy without entropy = -416.58667839 energy(sigma->0) = -416.58761158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11382
total energy-change (2. order) :-0.2074341E-01 (-0.9302198E-03)
number of electron 674.0000010 magnetization 0.6381571
augmentation part 200.2047411 magnetization 0.7791075
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.165956 electrons x Angstroem
Tr[quadrupol] -14346.235000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000806 eV
added-field ion interaction 10.333976 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59844E-01 rms(broyden)= 0.59843E-01
rms(prec ) = 0.62238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
23.0421 2.2644 2.2644 2.4889 2.2793 2.2793 1.3745 1.3745 1.3954 1.0234
1.0234 0.9704 0.7578 0.7578 0.6494 0.6494 0.6505 0.5945 0.5945 0.5197
0.5197 0.1079 0.3580 0.3580 0.2807 0.2807 0.3029 0.2877 0.2637 0.2536
0.2502 0.2318 0.2001 0.2071 0.1799 0.1695 0.1676 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.98549721
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403801.29917161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39394020
PAW double counting = 61497.49800243 -59875.86194888
entropy T*S EENTRO = -0.00129944
eigenvalues EBANDS = -2556.49468176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60882159 eV
energy without entropy = -416.60752216 energy(sigma->0) = -416.60838845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10950
total energy-change (2. order) :-0.5868235E-01 (-0.4622367E-03)
number of electron 674.0000010 magnetization 0.7716648
augmentation part 200.2091473 magnetization 0.8581379
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.166368 electrons x Angstroem
Tr[quadrupol] -14346.006298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000810 eV
added-field ion interaction 9.863293 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53683E-01 rms(broyden)= 0.53682E-01
rms(prec ) = 0.57285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
23.1577 3.0735 2.2728 2.2728 2.1550 2.1550 1.6629 1.4151 1.4151 1.0511
1.0511 0.8983 0.7999 0.7999 0.6473 0.6473 0.5860 0.5860 0.6328 0.6328
0.5571 0.4288 0.1079 0.3599 0.2807 0.2807 0.3234 0.3015 0.2770 0.2556
0.2556 0.2485 0.2318 0.2001 0.2071 0.1799 0.1695 0.1675 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.51481034
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403794.24888602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31843261
PAW double counting = 61494.06137200 -59872.36485671
entropy T*S EENTRO = -0.00125207
eigenvalues EBANDS = -2563.11796435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66750395 eV
energy without entropy = -416.66625187 energy(sigma->0) = -416.66708659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11616
total energy-change (2. order) :-0.2943999E-01 (-0.6332689E-03)
number of electron 674.0000010 magnetization 0.5383605
augmentation part 200.2145069 magnetization 0.5590348
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.162655 electrons x Angstroem
Tr[quadrupol] -14345.713895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000774 eV
added-field ion interaction 9.643136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50281E-01 rms(broyden)= 0.50281E-01
rms(prec ) = 0.55715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
23.2122 3.7258 2.2815 2.2815 2.1079 2.1079 1.9433 1.4664 1.4664 1.1003
1.1003 0.8293 0.8293 0.8292 0.8292 0.6610 0.6610 0.6669 0.5911 0.5911
0.5130 0.5130 0.1079 0.3729 0.3645 0.2807 0.2807 0.3084 0.2976 0.2751
0.2001 0.2071 0.2318 0.2554 0.2485 0.2485 0.1799 0.1695 0.1676 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.29468867
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403785.17756671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27048608
PAW double counting = 61493.21641832 -59871.47141392
entropy T*S EENTRO = -0.00116734
eigenvalues EBANDS = -2571.99922929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69694394 eV
energy without entropy = -416.69577660 energy(sigma->0) = -416.69655483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12384
total energy-change (2. order) :-0.5981347E-01 (-0.1073400E-02)
number of electron 674.0000010 magnetization -0.0985114
augmentation part 200.2176162 magnetization -0.0863048
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.145449 electrons x Angstroem
Tr[quadrupol] -14345.184506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000619 eV
added-field ion interaction 7.755156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33703E-01 rms(broyden)= 0.33702E-01
rms(prec ) = 0.37039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
23.5131 5.1837 2.2977 2.2977 2.0792 2.0792 2.0883 1.4561 1.4561 1.2712
1.2712 0.9865 0.9865 0.8027 0.8027 0.6655 0.6655 0.7046 0.5876 0.5876
0.5923 0.4856 0.4856 0.1079 0.3529 0.3529 0.2807 0.2807 0.3055 0.2955
0.2720 0.2001 0.2071 0.2318 0.2551 0.2491 0.2455 0.1799 0.1695 0.1675
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.40686374
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403771.25727346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18563591
PAW double counting = 61495.14876597 -59873.35333193
entropy T*S EENTRO = -0.00097068
eigenvalues EBANDS = -2584.05728720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.75675741 eV
energy without entropy = -416.75578672 energy(sigma->0) = -416.75643385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12409
total energy-change (2. order) :-0.1844809E+00 (-0.1010631E-02)
number of electron 674.0000010 magnetization -0.3555295
augmentation part 200.2195727 magnetization -0.2771469
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.127636 electrons x Angstroem
Tr[quadrupol] -14344.748632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction 6.043760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35800E-01 rms(broyden)= 0.35799E-01
rms(prec ) = 0.41967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
23.7320 6.6023 2.2969 2.2969 2.2021 2.0443 2.0443 1.6419 1.4424 1.4424
1.1131 0.9990 0.9990 0.8006 0.8006 0.7710 0.6604 0.6604 0.5888 0.5888
0.6186 0.5026 0.4463 0.4463 0.1079 0.3573 0.3499 0.2807 0.2807 0.3018
0.2956 0.2707 0.2001 0.2071 0.2318 0.2548 0.2499 0.2447 0.1799 0.1695
0.1675 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.69561027
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403759.42525256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98576292
PAW double counting = 61490.54609447 -59868.67314816
entropy T*S EENTRO = -0.00043077
eigenvalues EBANDS = -2594.24071469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94123827 eV
energy without entropy = -416.94080750 energy(sigma->0) = -416.94109468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11210
total energy-change (2. order) :-0.8213693E-01 (-0.2789321E-03)
number of electron 674.0000010 magnetization -0.3419325
augmentation part 200.2203503 magnetization -0.2348236
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.119499 electrons x Angstroem
Tr[quadrupol] -14344.598324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000418 eV
added-field ion interaction 5.301885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38294E-01 rms(broyden)= 0.38294E-01
rms(prec ) = 0.40641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4633
23.8730 8.2727 2.2921 2.2921 2.2942 2.1683 2.1683 1.4578 1.4578 1.3803
1.3803 1.0018 1.0018 0.8215 0.8215 0.6582 0.6582 0.7294 0.7294 0.5912
0.5912 0.6182 0.4970 0.4970 0.1079 0.3691 0.3691 0.2807 0.2807 0.3215
0.3007 0.2952 0.2711 0.2001 0.2071 0.2318 0.2547 0.2498 0.2446 0.1799
0.1695 0.1675 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.95379464
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403755.49333967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89711826
PAW double counting = 61490.21308096 -59868.33417337
entropy T*S EENTRO = -0.00013115
eigenvalues EBANDS = -2597.43056512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02337520 eV
energy without entropy = -417.02324404 energy(sigma->0) = -417.02333148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10895
total energy-change (2. order) :-0.8136441E-01 (-0.1282736E-03)
number of electron 674.0000010 magnetization -0.3201528
augmentation part 200.2208099 magnetization -0.2156520
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.111486 electrons x Angstroem
Tr[quadrupol] -14344.529144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction 4.613732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25446E-01 rms(broyden)= 0.25445E-01
rms(prec ) = 0.27197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
23.9579 9.3831 2.2851 2.2851 2.3392 2.3392 2.2717 1.4633 1.4633 1.3993
1.3993 1.0113 1.0113 0.8288 0.8288 0.8001 0.8001 0.6643 0.6643 0.5902
0.5902 0.6308 0.5197 0.5197 0.4253 0.1079 0.3713 0.3555 0.2807 0.2807
0.3154 0.3002 0.2929 0.2001 0.2071 0.2701 0.2318 0.2550 0.2498 0.2445
0.1799 0.1695 0.1675 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.26569553
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403754.18826551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.80786879
PAW double counting = 61496.70326020 -59874.89901621
entropy T*S EENTRO = -0.00036044
eigenvalues EBANDS = -2597.96476221
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10473960 eV
energy without entropy = -417.10437916 energy(sigma->0) = -417.10461946
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10668
total energy-change (2. order) :-0.4590553E-01 (-0.5076214E-04)
number of electron 674.0000010 magnetization -0.2527722
augmentation part 200.2219255 magnetization -0.1563417
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.104116 electrons x Angstroem
Tr[quadrupol] -14344.507128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000317 eV
added-field ion interaction 3.998091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18163E-01 rms(broyden)= 0.18163E-01
rms(prec ) = 0.19826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
23.7805 9.6977 2.0881 2.0881 2.5841 1.6852 1.6852 1.7768 1.7768 0.7986
0.7986 0.9327 0.9327 0.6032 0.6032 0.6430 0.6430 0.6094 0.5877 0.5877
0.4210 0.1185 0.3833 0.3573 0.3573 0.3102 0.3102 0.3014 0.2939 0.1805
0.1663 0.1695 0.1677 0.1992 0.2071 0.2311 0.2711 0.2533 0.2502 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65010091
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403754.19434213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75787646
PAW double counting = 61499.32528869 -59877.57932776
entropy T*S EENTRO = -0.00064112
eigenvalues EBANDS = -2597.28044044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15064513 eV
energy without entropy = -417.15000401 energy(sigma->0) = -417.15043142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1202742E-01 (-0.2046211E-04)
number of electron 674.0000010 magnetization -0.2003983
augmentation part 200.2224422 magnetization -0.1259425
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.099189 electrons x Angstroem
Tr[quadrupol] -14344.530363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000288 eV
added-field ion interaction 3.808885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13060E-01 rms(broyden)= 0.13060E-01
rms(prec ) = 0.13560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
23.5893 10.6438 2.6696 2.0747 2.0747 1.8308 1.8308 1.7167 1.7167 1.1017
0.8018 0.8018 0.9608 0.9608 0.6277 0.6277 0.7289 0.6119 0.5976 0.5976
0.5097 0.4187 0.1252 0.3702 0.3702 0.1808 0.1663 0.1695 0.1677 0.1991
0.2070 0.3236 0.3153 0.3041 0.3014 0.2848 0.2309 0.2707 0.2533 0.2502
0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.46092422
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403755.08647618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74684026
PAW double counting = 61499.02255353 -59877.29588583
entropy T*S EENTRO = -0.00075779
eigenvalues EBANDS = -2596.18071102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16267255 eV
energy without entropy = -417.16191476 energy(sigma->0) = -417.16241996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10487
total energy-change (2. order) :-0.1001024E-01 (-0.1353673E-04)
number of electron 674.0000010 magnetization -0.1473289
augmentation part 200.2206825 magnetization -0.0921581
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.091867 electrons x Angstroem
Tr[quadrupol] -14344.543520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000247 eV
added-field ion interaction 3.253619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11379E-01 rms(broyden)= 0.11379E-01
rms(prec ) = 0.12222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
23.3901 11.4622 2.0806 2.0806 2.7292 2.0157 2.0157 1.7036 1.7036 1.4781
0.9865 0.9865 0.8032 0.8032 0.6240 0.6240 0.6324 0.6324 0.5939 0.5939
0.5779 0.1251 0.4042 0.4042 0.3668 0.3668 0.1808 0.1663 0.1695 0.1677
0.1992 0.2070 0.3300 0.3088 0.3088 0.3018 0.2309 0.2532 0.2502 0.2451
0.2768 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90569946
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403756.39612244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74608358
PAW double counting = 61497.63297709 -59875.90617135
entropy T*S EENTRO = -0.00089433
eigenvalues EBANDS = -2594.32509504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17268279 eV
energy without entropy = -417.17178846 energy(sigma->0) = -417.17238468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.4365249E-02 (-0.1035794E-04)
number of electron 674.0000010 magnetization -0.1170886
augmentation part 200.2195885 magnetization -0.0773077
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.086709 electrons x Angstroem
Tr[quadrupol] -14344.565427
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000220 eV
added-field ion interaction 3.070961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84590E-02 rms(broyden)= 0.84588E-02
rms(prec ) = 0.92368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5165
23.2791 11.8637 2.0945 2.0945 2.7024 2.1255 2.1255 1.7207 1.7207 1.5029
1.0423 1.0423 0.8039 0.8039 0.6871 0.6871 0.6118 0.6118 0.5968 0.5968
0.5807 0.4422 0.4422 0.1251 0.3675 0.3675 0.3395 0.1809 0.1663 0.1695
0.1677 0.1995 0.2070 0.3144 0.3144 0.2980 0.2980 0.2309 0.2715 0.2654
0.2451 0.2503 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.72306844
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403757.49530407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74820919
PAW double counting = 61497.01636924 -59875.29429327
entropy T*S EENTRO = -0.00096755
eigenvalues EBANDS = -2593.04497027
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17704804 eV
energy without entropy = -417.17608049 energy(sigma->0) = -417.17672553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8097
total energy-change (2. order) :-0.1567664E-02 (-0.4097536E-05)
number of electron 674.0000010 magnetization -0.0696060
augmentation part 200.2195963 magnetization -0.0371640
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.083374 electrons x Angstroem
Tr[quadrupol] -14344.566695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000203 eV
added-field ion interaction 2.704078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64784E-02 rms(broyden)= 0.64783E-02
rms(prec ) = 0.71955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
23.1508 12.1097 2.1162 2.1162 2.3666 2.2616 2.2616 1.7653 1.7653 1.2391
1.2391 1.2034 0.8025 0.8025 0.7515 0.7515 0.6109 0.6109 0.5998 0.5998
0.5829 0.5138 0.4222 0.4222 0.1255 0.3672 0.3672 0.1809 0.1663 0.1695
0.1677 0.3229 0.3226 0.1996 0.2069 0.3029 0.3029 0.2846 0.2308 0.2711
0.2450 0.2498 0.2526 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.35620164
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403758.05905095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74873893
PAW double counting = 61496.85565496 -59875.14223218
entropy T*S EENTRO = -0.00101060
eigenvalues EBANDS = -2592.10775776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17861571 eV
energy without entropy = -417.17760511 energy(sigma->0) = -417.17827884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7804
total energy-change (2. order) :-0.1066829E-02 (-0.3667380E-05)
number of electron 674.0000010 magnetization -0.0097467
augmentation part 200.2197759 magnetization 0.0118059
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.080145 electrons x Angstroem
Tr[quadrupol] -14344.570701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 2.360240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38346E-02 rms(broyden)= 0.38344E-02
rms(prec ) = 0.42698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
18.4434 12.3746 2.4654 1.7463 1.7463 2.1399 2.1399 1.7872 1.2623 1.1076
0.7719 0.7719 0.6990 0.6990 0.7553 0.7020 0.6276 0.6276 0.4743 0.4333
0.4333 0.1126 0.3791 0.3791 0.3603 0.1785 0.1664 0.1676 0.1693 0.3272
0.2069 0.3066 0.2959 0.2327 0.2733 0.2800 0.2591 0.2494 0.2466 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.01237959
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403758.71256341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74983781
PAW double counting = 61496.70882462 -59875.00413880
entropy T*S EENTRO = -0.00103616
eigenvalues EBANDS = -2591.10382644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17968254 eV
energy without entropy = -417.17864637 energy(sigma->0) = -417.17933715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7089
total energy-change (2. order) : 0.2874806E-03 (-0.2485682E-05)
number of electron 674.0000010 magnetization -0.0347835
augmentation part 200.2194191 magnetization -0.0269653
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.078050 electrons x Angstroem
Tr[quadrupol] -14344.574120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000178 eV
added-field ion interaction 2.065669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22513E-02 rms(broyden)= 0.22509E-02
rms(prec ) = 0.26963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4109
18.2756 12.3929 1.8143 1.8143 2.5011 2.2219 2.2219 1.9218 1.1993 1.1993
0.7962 0.7962 0.6662 0.6662 0.7563 0.7563 0.6341 0.6341 0.1099 0.4776
0.4290 0.4290 0.4138 0.3882 0.3882 0.1783 0.1664 0.1694 0.1674 0.3478
0.3266 0.2069 0.3031 0.2958 0.2316 0.2736 0.2791 0.2603 0.2489 0.2448
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.71781751
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403759.36029499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75364172
PAW double counting = 61496.54158049 -59874.83432683
entropy T*S EENTRO = -0.00104077
eigenvalues EBANDS = -2590.16761245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17939505 eV
energy without entropy = -417.17835429 energy(sigma->0) = -417.17904813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6598
total energy-change (2. order) :-0.6878062E-03 (-0.9443902E-06)
number of electron 674.0000010 magnetization -0.0082516
augmentation part 200.2193951 magnetization 0.0037308
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.077070 electrons x Angstroem
Tr[quadrupol] -14344.579070
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000174 eV
added-field ion interaction 2.039729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20307E-02 rms(broyden)= 0.20304E-02
rms(prec ) = 0.23305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
18.1722 12.5333 2.8339 2.4726 1.6759 1.6759 2.1910 1.9204 1.1319 1.0990
1.0990 0.8147 0.8147 0.8258 0.8258 0.6966 0.6966 0.6281 0.5330 0.4772
0.4373 0.4373 0.1091 0.3766 0.3766 0.3722 0.1780 0.1664 0.1677 0.1693
0.3259 0.3156 0.2048 0.2209 0.2984 0.2854 0.2748 0.2725 0.2573 0.2490
0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.69188267
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403759.60924844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75369220
PAW double counting = 61496.14217892 -59874.43512286
entropy T*S EENTRO = -0.00103811
eigenvalues EBANDS = -2589.89326749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18008286 eV
energy without entropy = -417.17904475 energy(sigma->0) = -417.17973682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6848
total energy-change (2. order) :-0.4256655E-03 (-0.1146474E-05)
number of electron 674.0000010 magnetization -0.0078044
augmentation part 200.2190448 magnetization -0.0033501
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.074953 electrons x Angstroem
Tr[quadrupol] -14344.571855
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000164 eV
added-field ion interaction 1.536437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99921E-03 rms(broyden)= 0.99858E-03
rms(prec ) = 0.10964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
18.1321 12.5341 3.1297 2.5094 1.7084 1.7084 2.2148 1.9376 1.1731 1.1731
1.1371 0.8236 0.8236 0.8990 0.8990 0.6656 0.6656 0.6410 0.6410 0.4995
0.4572 0.4309 0.4309 0.1089 0.3776 0.3776 0.3514 0.1773 0.1664 0.1673
0.1693 0.2013 0.3256 0.3131 0.2198 0.2984 0.2828 0.2738 0.2682 0.2571
0.2487 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18859935
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403760.33402242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75633679
PAW double counting = 61495.96094776 -59874.25413461
entropy T*S EENTRO = -0.00104582
eigenvalues EBANDS = -2588.66802982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18050853 eV
energy without entropy = -417.17946270 energy(sigma->0) = -417.18015992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) :-0.3065845E-03 (-0.4169979E-06)
number of electron 674.0000010 magnetization -0.0115711
augmentation part 200.2189845 magnetization -0.0080640
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.074261 electrons x Angstroem
Tr[quadrupol] -14344.543660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 0.857541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80054E-03 rms(broyden)= 0.79981E-03
rms(prec ) = 0.84396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
18.0418 12.5285 3.4289 2.5810 2.3038 1.7029 1.7029 1.9020 1.2932 1.2932
1.1792 0.8287 0.8287 0.9818 0.8589 0.6737 0.6737 0.6922 0.6922 0.5328
0.1088 0.4780 0.4256 0.4256 0.3767 0.3723 0.3723 0.1773 0.1663 0.1693
0.1673 0.2012 0.3290 0.3258 0.2195 0.3046 0.2982 0.2804 0.2737 0.2687
0.2568 0.2488 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.50970701
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403760.62952296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75720531
PAW double counting = 61495.84865329 -59874.14212354
entropy T*S EENTRO = -0.00104439
eigenvalues EBANDS = -2587.69453008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18081511 eV
energy without entropy = -417.17977072 energy(sigma->0) = -417.18046698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5241
total energy-change (2. order) :-0.3018633E-03 (-0.2913623E-06)
number of electron 674.0000010 magnetization -0.0095104
augmentation part 200.2190345 magnetization -0.0054621
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.072189 electrons x Angstroem
Tr[quadrupol] -14344.675597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 3.418269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16864E-02 rms(broyden)= 0.16861E-02
rms(prec ) = 0.23405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
11.7937 11.7937 3.5997 2.4578 1.7263 1.7263 2.1727 1.6662 1.6662 1.1499
0.8053 0.8053 0.9291 0.7536 0.7536 0.5973 0.5973 0.6475 0.5609 0.5609
0.0801 0.4206 0.3842 0.3842 0.1760 0.1693 0.1661 0.1672 0.2073 0.3377
0.3377 0.3286 0.3109 0.2935 0.2402 0.2440 0.2488 0.2602 0.2700 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07044344
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403760.79656684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75747467
PAW double counting = 61495.81655787 -59874.11051109
entropy T*S EENTRO = -0.00104341
eigenvalues EBANDS = -2590.08831188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18111697 eV
energy without entropy = -417.18007357 energy(sigma->0) = -417.18076917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) :-0.1927071E-03 (-0.1799935E-06)
number of electron 674.0000010 magnetization -0.0072620
augmentation part 200.2190319 magnetization -0.0041213
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.070806 electrons x Angstroem
Tr[quadrupol] -14344.731901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 4.409066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16009E-02 rms(broyden)= 0.16005E-02
rms(prec ) = 0.22646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
11.8681 11.8681 4.0484 2.4196 2.0725 2.0725 1.5898 1.5898 1.7008 1.1195
0.8745 0.8745 0.9298 0.7871 0.7871 0.6016 0.6016 0.6447 0.5625 0.5625
0.0788 0.4379 0.3718 0.3718 0.3465 0.3465 0.1766 0.1693 0.1660 0.1672
0.2073 0.3292 0.3081 0.3081 0.2403 0.2438 0.2488 0.2919 0.2613 0.2707
0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.06124640
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403760.96312781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75787538
PAW double counting = 61495.77996091 -59874.07448045
entropy T*S EENTRO = -0.00104566
eigenvalues EBANDS = -2590.91257872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18130968 eV
energy without entropy = -417.18026402 energy(sigma->0) = -417.18096113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3572
total energy-change (2. order) :-0.9717471E-04 (-0.7151014E-07)
number of electron 674.0000010 magnetization 0.0017136
augmentation part 200.2190062 magnetization 0.0040902
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.070408 electrons x Angstroem
Tr[quadrupol] -14344.754950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction 4.804414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11095E-02 rms(broyden)= 0.11090E-02
rms(prec ) = 0.15296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
12.5596 12.5596 4.7178 2.4600 2.2542 2.2542 1.4214 1.4214 1.6923 1.1951
1.1951 0.9305 0.7766 0.7766 0.7457 0.7457 0.6034 0.6034 0.5993 0.5563
0.5563 0.0813 0.4368 0.3670 0.3670 0.3483 0.3483 0.1766 0.1691 0.1660
0.1671 0.2088 0.3289 0.3109 0.2991 0.2365 0.2818 0.2743 0.2679 0.2538
0.2433 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.45659606
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.04374204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75809579
PAW double counting = 61495.75429963 -59874.04884158
entropy T*S EENTRO = -0.00104677
eigenvalues EBANDS = -2591.22760821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18140686 eV
energy without entropy = -417.18036009 energy(sigma->0) = -417.18105793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5815
total energy-change (2. order) :-0.2010429E-03 (-0.2596742E-06)
number of electron 674.0000010 magnetization 0.0024196
augmentation part 200.2190119 magnetization 0.0027055
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.070772 electrons x Angstroem
Tr[quadrupol] -14344.758113
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000147 eV
added-field ion interaction 4.829241 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10305E-02 rms(broyden)= 0.10298E-02
rms(prec ) = 0.14588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
12.5897 12.5897 4.7356 2.4814 2.3276 2.3276 1.4699 1.4699 1.5455 1.3537
1.1630 0.8032 0.8032 0.9355 0.6453 0.6453 0.7401 0.7401 0.0227 0.6526
0.6021 0.5481 0.4487 0.3626 0.3626 0.3770 0.3666 0.1754 0.1691 0.1660
0.1671 0.2088 0.3303 0.3268 0.2999 0.2965 0.2355 0.2833 0.2746 0.2674
0.2433 0.2520 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48142187
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.18767898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75852335
PAW double counting = 61495.80213671 -59874.09703560
entropy T*S EENTRO = -0.00104205
eigenvalues EBANDS = -2591.10877346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18160790 eV
energy without entropy = -417.18056585 energy(sigma->0) = -417.18126055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) :-0.1032339E-03 (-0.5201634E-07)
number of electron 674.0000010 magnetization -0.0000300
augmentation part 200.2190598 magnetization 0.0001513
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.071100 electrons x Angstroem
Tr[quadrupol] -14344.745682
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 4.639519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11563E-02 rms(broyden)= 0.11558E-02
rms(prec ) = 0.16641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
12.7719 12.7719 4.7256 2.4439 2.4439 2.3853 1.4362 1.4362 1.4919 1.4919
1.1185 0.8528 0.8528 0.9391 0.6595 0.6595 0.7698 0.7541 0.7541 0.6055
0.0311 0.5641 0.5058 0.4022 0.4022 0.3794 0.3794 0.1764 0.1691 0.1660
0.1670 0.2084 0.3254 0.3141 0.3141 0.3029 0.3029 0.2355 0.2787 0.2678
0.2638 0.2422 0.2525 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.29169804
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.18367889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75838445
PAW double counting = 61495.83172084 -59874.12657743
entropy T*S EENTRO = -0.00103830
eigenvalues EBANDS = -2590.92306011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18171113 eV
energy without entropy = -417.18067284 energy(sigma->0) = -417.18136503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2894
total energy-change (2. order) :-0.9435274E-04 (-0.2437625E-07)
number of electron 674.0000010 magnetization 0.0002820
augmentation part 200.2190763 magnetization 0.0009879
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.071237 electrons x Angstroem
Tr[quadrupol] -14344.732842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 4.435873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81798E-03 rms(broyden)= 0.81729E-03
rms(prec ) = 0.11732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2282
12.3703 7.5866 4.9724 2.3023 2.1841 2.1841 1.5539 1.5539 1.0346 1.0346
0.9603 0.6474 0.6474 0.7455 0.7455 0.7598 0.6790 0.6226 0.6226 0.0349
0.4491 0.4491 0.4821 0.3697 0.3697 0.1703 0.1660 0.1672 0.2121 0.3360
0.3190 0.2964 0.3012 0.2831 0.2376 0.2668 0.2668 0.2447 0.2513 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.08805143
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.18176635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75824592
PAW double counting = 61495.83969849 -59874.13451564
entropy T*S EENTRO = -0.00103888
eigenvalues EBANDS = -2590.72132071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18180549 eV
energy without entropy = -417.18076660 energy(sigma->0) = -417.18145919
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3381
total energy-change (2. order) :-0.1106124E-03 (-0.6126323E-07)
number of electron 674.0000010 magnetization -0.0071322
augmentation part 200.2190263 magnetization -0.0066422
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.071297 electrons x Angstroem
Tr[quadrupol] -14344.720060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 4.226894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44455E-03 rms(broyden)= 0.44327E-03
rms(prec ) = 0.61112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2307
12.6476 6.8423 5.7862 2.6874 2.2318 2.2318 1.5739 1.5739 1.2447 0.7662
0.7662 0.6456 0.6456 0.8629 0.8629 0.7034 0.7034 0.7216 0.6648 0.0364
0.5543 0.4493 0.4493 0.3978 0.3705 0.1703 0.1660 0.1671 0.1989 0.3456
0.2173 0.3227 0.3010 0.3010 0.2440 0.2458 0.2522 0.2657 0.2670 0.2893
0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.87907217
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.21305629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75830859
PAW double counting = 61495.82480234 -59874.11939318
entropy T*S EENTRO = -0.00103967
eigenvalues EBANDS = -2590.48145031
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18191610 eV
energy without entropy = -417.18087643 energy(sigma->0) = -417.18156954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3494
total energy-change (2. order) :-0.1245951E-03 (-0.5693917E-07)
number of electron 674.0000010 magnetization -0.0048107
augmentation part 200.2190563 magnetization -0.0026928
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.071588 electrons x Angstroem
Tr[quadrupol] -14344.706432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction 4.030577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46337E-03 rms(broyden)= 0.46216E-03
rms(prec ) = 0.53393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
12.6752 6.8809 6.8809 2.9140 2.1899 2.1899 1.6273 1.6273 1.2945 0.6816
0.6816 0.7677 0.7677 0.9268 0.8216 0.8216 0.7698 0.7355 0.6307 0.6307
0.0416 0.4396 0.4396 0.4786 0.1704 0.1665 0.1661 0.1816 0.3645 0.3599
0.2042 0.3363 0.3210 0.2993 0.2993 0.2831 0.2662 0.2662 0.2425 0.2425
0.2455 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.68275438
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.18815571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75806552
PAW double counting = 61495.78470464 -59874.07916169
entropy T*S EENTRO = -0.00104023
eigenvalues EBANDS = -2590.31004787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18204069 eV
energy without entropy = -417.18100046 energy(sigma->0) = -417.18169395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3189
total energy-change (2. order) :-0.7493256E-04 (-0.3931803E-07)
number of electron 674.0000010 magnetization -0.0043549
augmentation part 200.2190246 magnetization -0.0028926
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.071799 electrons x Angstroem
Tr[quadrupol] -14344.693747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 3.828215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37248E-03 rms(broyden)= 0.37098E-03
rms(prec ) = 0.49876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
12.8601 7.4218 7.4218 3.0077 2.2126 2.2126 1.6169 1.6169 1.4047 1.0764
0.6985 0.6985 0.7830 0.7830 0.8733 0.8733 0.7091 0.7091 0.6496 0.6496
0.0419 0.5324 0.4444 0.4444 0.4284 0.3602 0.3602 0.1660 0.1666 0.1703
0.1778 0.2062 0.3361 0.3210 0.2291 0.3018 0.2913 0.2438 0.2459 0.2521
0.2663 0.2663 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.48039090
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.20911763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75812771
PAW double counting = 61495.79902701 -59874.09339393
entropy T*S EENTRO = -0.00103922
eigenvalues EBANDS = -2590.08695073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18211563 eV
energy without entropy = -417.18107641 energy(sigma->0) = -417.18176922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2798
total energy-change (2. order) :-0.4259885E-04 (-0.2081518E-07)
number of electron 674.0000010 magnetization -0.0038001
augmentation part 200.2190050 magnetization -0.0025348
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.071943 electrons x Angstroem
Tr[quadrupol] -14344.681064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000151 eV
added-field ion interaction 3.621272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23643E-03 rms(broyden)= 0.23405E-03
rms(prec ) = 0.28145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
12.8729 7.4849 7.4849 3.0708 2.1873 2.1873 1.7500 1.3828 1.3828 1.1792
0.7578 0.7578 0.9623 0.9623 0.8201 0.8201 0.7235 0.7033 0.0446 0.5487
0.5487 0.5921 0.4485 0.4485 0.4480 0.1660 0.1666 0.1708 0.1764 0.2037
0.3773 0.3586 0.3586 0.3401 0.3211 0.2280 0.2964 0.2894 0.2435 0.2458
0.2576 0.2676 0.2676 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.27344803
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.20369274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75810140
PAW double counting = 61495.78424820 -59874.07854155
entropy T*S EENTRO = -0.00104094
eigenvalues EBANDS = -2589.88552088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18215822 eV
energy without entropy = -417.18111729 energy(sigma->0) = -417.18181125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2534
total energy-change (2. order) :-0.2312053E-04 (-0.1276672E-07)
number of electron 674.0000010 magnetization -0.0015724
augmentation part 200.2189961 magnetization -0.0004905
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.072076 electrons x Angstroem
Tr[quadrupol] -14344.669239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 3.412895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23003E-03 rms(broyden)= 0.22759E-03
rms(prec ) = 0.28968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
12.1926 9.4075 5.2475 3.0390 2.3132 1.9090 1.7441 1.3900 1.0708 1.0708
0.8892 0.8892 0.9597 0.8003 0.7176 0.6431 0.6431 0.0280 0.4728 0.4728
0.5538 0.4123 0.4123 0.3736 0.3736 0.1674 0.1659 0.1745 0.1941 0.3441
0.2189 0.3239 0.3103 0.2987 0.2903 0.2712 0.2451 0.2563 0.2511 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.06507046
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.20177099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75809549
PAW double counting = 61495.78234197 -59874.07666195
entropy T*S EENTRO = -0.00104107
eigenvalues EBANDS = -2589.67905550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18218135 eV
energy without entropy = -417.18114028 energy(sigma->0) = -417.18183432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2611
total energy-change (2. order) :-0.1905340E-04 (-0.1173569E-07)
number of electron 674.0000010 magnetization -0.0007745
augmentation part 200.2189813 magnetization -0.0003304
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.072174 electrons x Angstroem
Tr[quadrupol] -14344.657142
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000152 eV
added-field ion interaction 3.202195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12839E-03 rms(broyden)= 0.12397E-03
rms(prec ) = 0.16602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
12.1992 9.4341 5.8921 3.0770 2.3745 1.9576 1.8719 1.3896 1.1127 1.1127
0.9565 0.8493 0.8493 0.0282 0.7987 0.7542 0.6642 0.6642 0.6383 0.4674
0.4674 0.4713 0.4134 0.1659 0.1674 0.1737 0.1868 0.3758 0.3595 0.3595
0.2188 0.3273 0.3273 0.3237 0.2955 0.2784 0.2449 0.2516 0.2550 0.2646
0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.85436973
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.19928489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75810075
PAW double counting = 61495.78717111 -59874.08162597
entropy T*S EENTRO = -0.00104153
eigenvalues EBANDS = -2589.47072985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18220040 eV
energy without entropy = -417.18115887 energy(sigma->0) = -417.18185322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2595
total energy-change (2. order) :-0.1407884E-04 (-0.1443877E-07)
number of electron 674.0000010 magnetization -0.0009876
augmentation part 200.2189728 magnetization -0.0007803
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.072270 electrons x Angstroem
Tr[quadrupol] -14344.634372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 2.775209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99299E-04 rms(broyden)= 0.93511E-04
rms(prec ) = 0.12149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
12.2940 9.4884 6.1204 3.0760 2.5042 2.0041 1.8996 1.4904 1.1254 1.1254
0.9775 0.8488 0.8488 0.8056 0.8056 0.6803 0.6803 0.6734 0.0266 0.4703
0.4703 0.4471 0.4471 0.4092 0.3746 0.3746 0.1659 0.1675 0.1736 0.1863
0.3297 0.3381 0.3114 0.2225 0.2225 0.2910 0.2814 0.2464 0.2503 0.2680
0.2587 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.42738336
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.19918547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75809413
PAW double counting = 61495.78149346 -59874.07596748
entropy T*S EENTRO = -0.00104206
eigenvalues EBANDS = -2589.04383067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18221448 eV
energy without entropy = -417.18117242 energy(sigma->0) = -417.18186713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2579
total energy-change (2. order) :-0.9182339E-05 (-0.1441813E-07)
number of electron 674.0000010 magnetization -0.0009876
augmentation part 200.2189728 magnetization -0.0007803
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.072428 electrons x Angstroem
Tr[quadrupol] -14344.546021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 1.052478 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.70465173
Ewald energy TEWEN = 353898.22020694
-Hartree energ DENC = -403761.19094732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75804570
PAW double counting = 61495.77943512 -59874.07397124
entropy T*S EENTRO = -0.00104174
eigenvalues EBANDS = -2587.32923617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18222366 eV
energy without entropy = -417.18118192 energy(sigma->0) = -417.18187641
--------------------------------------------------------------------------------------------------------
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 -73.9443 2 -73.9360 3 -73.9376 4 -73.9478 5 -73.9433
6 -73.9471 7 -73.9416 8 -73.9443 9 -73.9545 10 -73.9350
11 -73.9460 12 -73.9328 13 -73.9506 14 -73.9459 15 -73.9494
16 -73.9382 17 -74.4589 18 -74.4708 19 -74.4513 20 -74.4583
21 -74.4569 22 -74.4659 23 -74.4517 24 -74.4693 25 -74.4583
26 -74.4557 27 -74.4620 28 -74.4583 29 -74.4704 30 -74.4668
31 -74.4658 32 -74.4659 33 -74.4748 34 -74.4565 35 -74.4838
36 -74.4627 37 -74.4579 38 -74.4515 39 -74.4597 40 -74.4627
41 -74.4564 42 -74.4545 43 -74.4597 44 -74.4483 45 -74.4486
46 -74.4585 47 -74.4884 48 -74.4507 49 -73.9486 50 -73.9360
51 -73.9786 52 -73.9521 53 -74.0178 54 -73.9128 55 -73.9539
56 -73.9461 57 -73.9445 58 -73.9420 59 -73.9450 60 -73.9467
61 -73.9512 62 -73.9769 63 -73.9256 64 -73.9539 65 -40.5360
66 -40.0826 67 -39.6147 68 -40.1419 69 -76.7367 70 -76.3822
71 -76.8386 72 -75.7538 73 -94.9317
E-fermi : -0.2936 XC(G=0): -5.1265 alpha+bet : -5.3822
Fermi energy: -0.2935744444
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9692 1.00000
3 -20.8116 1.00000
4 -20.4788 1.00000
5 -12.3652 1.00000
6 -9.8956 1.00000
7 -9.8068 1.00000
8 -8.6495 1.00000
9 -8.5291 1.00000
10 -8.0546 1.00000
11 -8.0505 1.00000
12 -8.0493 1.00000
13 -8.0480 1.00000
14 -8.0464 1.00000
15 -8.0423 1.00000
16 -7.4346 1.00000
17 -7.3702 1.00000
18 -7.1390 1.00000
19 -7.1204 1.00000
20 -7.1174 1.00000
21 -7.1041 1.00000
22 -6.9829 1.00000
23 -6.9770 1.00000
24 -6.9767 1.00000
25 -6.9720 1.00000
26 -6.9611 1.00000
27 -6.9584 1.00000
28 -6.9574 1.00000
29 -6.9543 1.00000
30 -6.9379 1.00000
31 -6.7805 1.00000
32 -6.5170 1.00000
33 -6.5146 1.00000
34 -6.5139 1.00000
35 -6.3637 1.00000
36 -6.2491 1.00000
37 -6.2151 1.00000
38 -6.2138 1.00000
39 -6.2113 1.00000
40 -6.2103 1.00000
41 -6.2077 1.00000
42 -6.2063 1.00000
43 -6.2038 1.00000
44 -6.2022 1.00000
45 -6.2017 1.00000
46 -6.2003 1.00000
47 -6.1971 1.00000
48 -6.1966 1.00000
49 -6.1937 1.00000
50 -6.1920 1.00000
51 -6.1153 1.00000
52 -6.1087 1.00000
53 -6.1071 1.00000
54 -6.0502 1.00000
55 -6.0481 1.00000
56 -6.0448 1.00000
57 -6.0425 1.00000
58 -6.0400 1.00000
59 -6.0382 1.00000
60 -5.9077 1.00000
61 -5.8563 1.00000
62 -5.8523 1.00000
63 -5.8497 1.00000
64 -5.8462 1.00000
65 -5.8409 1.00000
66 -5.7298 1.00000
67 -5.7276 1.00000
68 -5.7244 1.00000
69 -5.7223 1.00000
70 -5.7183 1.00000
71 -5.7180 1.00000
72 -5.5145 1.00000
73 -5.3796 1.00000
74 -5.3771 1.00000
75 -5.3742 1.00000
76 -5.3737 1.00000
77 -5.3719 1.00000
78 -5.3570 1.00000
79 -5.2842 1.00000
80 -5.2801 1.00000
81 -5.2468 1.00000
82 -5.2270 1.00000
83 -5.2201 1.00000
84 -5.2133 1.00000
85 -5.2116 1.00000
86 -5.2097 1.00000
87 -5.2007 1.00000
88 -5.1766 1.00000
89 -5.1727 1.00000
90 -5.1712 1.00000
91 -5.1699 1.00000
92 -5.1684 1.00000
93 -5.1550 1.00000
94 -4.7780 1.00000
95 -4.7745 1.00000
96 -4.7684 1.00000
97 -4.7595 1.00000
98 -4.7580 1.00000
99 -4.7550 1.00000
100 -4.7126 1.00000
101 -4.7122 1.00000
102 -4.7074 1.00000
103 -4.7049 1.00000
104 -4.7038 1.00000
105 -4.7003 1.00000
106 -4.7001 1.00000
107 -4.6986 1.00000
108 -4.6977 1.00000
109 -4.6963 1.00000
110 -4.6911 1.00000
111 -4.6741 1.00000
112 -4.5783 1.00000
113 -4.5730 1.00000
114 -4.5698 1.00000
115 -4.5673 1.00000
116 -4.5668 1.00000
117 -4.5633 1.00000
118 -4.3229 1.00000
119 -4.3034 1.00000
120 -4.2867 1.00000
121 -4.2836 1.00000
122 -4.2768 1.00000
123 -4.2717 1.00000
124 -4.2688 1.00000
125 -4.2648 1.00000
126 -4.2618 1.00000
127 -4.2006 1.00000
128 -4.1977 1.00000
129 -4.1898 1.00000
130 -4.1620 1.00000
131 -4.1522 1.00000
132 -4.1311 1.00000
133 -4.1201 1.00000
134 -4.1187 1.00000
135 -4.1150 1.00000
136 -4.1139 1.00000
137 -4.0979 1.00000
138 -4.0231 1.00000
139 -3.9777 1.00000
140 -3.9750 1.00000
141 -3.9735 1.00000
142 -3.9721 1.00000
143 -3.9690 1.00000
144 -3.9608 1.00000
145 -3.9561 1.00000
146 -3.9553 1.00000
147 -3.9400 1.00000
148 -3.8445 1.00000
149 -3.8422 1.00000
150 -3.7500 1.00000
151 -3.7457 1.00000
152 -3.7411 1.00000
153 -3.7389 1.00000
154 -3.7377 1.00000
155 -3.7319 1.00000
156 -3.6509 1.00000
157 -3.6458 1.00000
158 -3.6393 1.00000
159 -3.5186 1.00000
160 -3.4914 1.00000
161 -3.4898 1.00000
162 -3.4857 1.00000
163 -3.4837 1.00000
164 -3.4809 1.00000
165 -3.4760 1.00000
166 -3.3964 1.00000
167 -3.3847 1.00000
168 -3.3839 1.00000
169 -3.3745 1.00000
170 -3.3735 1.00000
171 -3.3648 1.00000
172 -3.3647 1.00000
173 -3.3379 1.00000
174 -3.3232 1.00000
175 -3.3108 1.00000
176 -3.3077 1.00000
177 -3.2968 1.00000
178 -3.2951 1.00000
179 -3.2942 1.00000
180 -3.2914 1.00000
181 -3.2894 1.00000
182 -3.2874 1.00000
183 -3.2863 1.00000
184 -3.2817 1.00000
185 -3.2805 1.00000
186 -3.2784 1.00000
187 -3.2752 1.00000
188 -3.2721 1.00000
189 -3.2684 1.00000
190 -3.2649 1.00000
191 -3.2625 1.00000
192 -3.2598 1.00000
193 -3.2370 1.00000
194 -3.1861 1.00000
195 -3.1615 1.00000
196 -3.1528 1.00000
197 -3.1475 1.00000
198 -3.1445 1.00000
199 -3.1354 1.00000
200 -3.1231 1.00000
201 -3.1112 1.00000
202 -3.0935 1.00000
203 -3.0828 1.00000
204 -3.0795 1.00000
205 -3.0755 1.00000
206 -3.0590 1.00000
207 -3.0259 1.00000
208 -2.9976 1.00000
209 -2.9936 1.00000
210 -2.9835 1.00000
211 -2.9756 1.00000
212 -2.9670 1.00000
213 -2.9602 1.00000
214 -2.9583 1.00000
215 -2.9374 1.00000
216 -2.9199 1.00000
217 -2.7448 1.00000
218 -2.5864 1.00000
219 -2.5853 1.00000
220 -2.5802 1.00000
221 -2.5760 1.00000
222 -2.5746 1.00000
223 -2.5721 1.00000
224 -2.5246 1.00000
225 -2.5242 1.00000
226 -2.5175 1.00000
227 -2.5153 1.00000
228 -2.5146 1.00000
229 -2.5076 1.00000
230 -2.4628 1.00000
231 -2.4568 1.00000
232 -2.4517 1.00000
233 -2.4016 1.00000
234 -2.3866 1.00000
235 -2.3829 1.00000
236 -2.3157 1.00000
237 -2.3113 1.00000
238 -2.3097 1.00000
239 -2.3059 1.00000
240 -2.3042 1.00000
241 -2.3000 1.00000
242 -2.2668 1.00000
243 -2.2286 1.00000
244 -2.2218 1.00000
245 -2.2199 1.00000
246 -2.2101 1.00000
247 -2.1410 1.00000
248 -2.0317 1.00000
249 -1.9408 1.00000
250 -1.9281 1.00000
251 -1.9262 1.00000
252 -1.9199 1.00000
253 -1.9190 1.00000
254 -1.9165 1.00000
255 -1.8814 1.00000
256 -1.8604 1.00000
257 -1.8490 1.00000
258 -1.8446 1.00000
259 -1.8379 1.00000
260 -1.8358 1.00000
261 -1.8342 1.00000
262 -1.8314 1.00000
263 -1.8085 1.00000
264 -1.8061 1.00000
265 -1.8025 1.00000
266 -1.8011 1.00000
267 -1.7994 1.00000
268 -1.7918 1.00000
269 -1.6358 1.00000
270 -1.6305 1.00000
271 -1.6270 1.00000
272 -1.6240 1.00000
273 -1.6192 1.00000
274 -1.6160 1.00000
275 -1.5732 1.00000
276 -1.5662 1.00000
277 -1.5588 1.00000
278 -1.5574 1.00000
279 -1.5484 1.00000
280 -1.5208 1.00000
281 -1.5148 1.00000
282 -1.5099 1.00000
283 -1.5056 1.00000
284 -1.5010 1.00000
285 -1.4915 1.00000
286 -1.4816 1.00000
287 -1.4700 1.00000
288 -1.3748 1.00000
289 -1.3549 1.00000
290 -1.3527 1.00000
291 -1.3485 1.00000
292 -1.3440 1.00000
293 -1.3388 1.00000
294 -1.3331 1.00000
295 -1.2385 1.00000
296 -1.2349 1.00000
297 -1.2307 1.00000
298 -1.0631 1.00000
299 -1.0479 1.00000
300 -1.0319 1.00000
301 -0.8341 1.00000
302 -0.8284 1.00000
303 -0.8265 1.00000
304 -0.8250 1.00000
305 -0.8218 1.00000
306 -0.8206 1.00000
307 -0.7613 1.00000
308 -0.7574 1.00000
309 -0.6847 1.00000
310 -0.6386 1.00000
311 -0.6355 1.00000
312 -0.6274 1.00000
313 -0.6244 1.00000
314 -0.6115 1.00000
315 -0.5738 1.00000
316 -0.5129 1.00000
317 -0.5043 1.00000
318 -0.4766 1.00000
319 -0.4265 1.00055
320 -0.4242 1.00069
321 -0.4224 1.00082
322 -0.3210 0.89524
323 -0.3059 0.70121
324 -0.2626 0.07147
325 -0.2613 0.06074
326 -0.2576 0.03379
327 -0.2553 0.01936
328 -0.2538 0.01136
329 -0.2513 -0.00075
330 -0.2478 -0.01406
331 -0.2457 -0.02024
332 -0.2450 -0.02194
333 -0.2390 -0.03218
334 -0.2369 -0.03401
335 -0.2287 -0.03472
336 -0.1920 -0.00719
337 -0.1908 -0.00663
338 -0.1871 -0.00516
339 -0.0552 -0.00000
340 -0.0390 -0.00000
341 -0.0233 -0.00000
342 -0.0203 -0.00000
343 -0.0133 -0.00000
344 -0.0126 -0.00000
345 -0.0103 -0.00000
346 -0.0021 -0.00000
347 0.0039 -0.00000
348 0.0066 -0.00000
349 0.0108 -0.00000
350 0.0117 -0.00000
351 0.0157 -0.00000
352 0.0181 -0.00000
353 0.0920 -0.00000
354 0.2926 -0.00000
355 0.2949 -0.00000
356 0.2966 -0.00000
357 0.3201 -0.00000
358 0.3205 -0.00000
359 0.3222 -0.00000
360 0.3799 -0.00000
361 0.6506 -0.00000
362 0.6639 -0.00000
363 0.6892 -0.00000
364 1.7743 0.00000
365 1.7762 0.00000
366 1.7772 0.00000
367 1.7776 0.00000
368 1.7786 0.00000
369 1.7799 0.00000
370 2.0129 0.00000
371 2.0388 0.00000
372 2.0784 0.00000
373 2.0892 0.00000
374 2.0978 0.00000
375 2.1018 0.00000
376 2.1156 0.00000
377 2.1386 0.00000
378 2.2080 0.00000
379 2.2974 0.00000
380 2.3060 0.00000
381 2.3120 0.00000
382 2.3166 0.00000
383 2.3205 0.00000
384 2.3704 0.00000
385 2.4403 0.00000
386 2.4461 0.00000
387 2.4561 0.00000
388 2.7791 0.00000
389 2.7853 0.00000
390 2.7985 0.00000
391 3.2180 0.00000
392 3.3928 0.00000
393 3.4104 0.00000
394 3.4312 0.00000
395 3.4506 0.00000
396 3.4826 0.00000
397 3.5692 0.00000
398 4.2402 0.00000
399 4.3832 0.00000
400 4.4000 0.00000
401 4.4161 0.00000
402 4.4701 0.00000
403 4.4714 0.00000
404 4.6943 0.00000
405 4.8697 0.00000
406 5.1984 0.00000
407 5.2060 0.00000
408 5.2395 0.00000
409 5.2753 0.00000
410 5.3003 0.00000
411 5.3285 0.00000
412 5.3373 0.00000
413 5.6130 0.00000
414 5.6476 0.00000
415 5.7226 0.00000
416 5.7388 0.00000
417 5.7935 0.00000
418 5.8345 0.00000
419 5.8617 0.00000
420 5.8647 0.00000
421 6.0977 0.00000
422 6.1229 0.00000
423 6.2377 0.00000
424 6.2898 0.00000
425 6.3186 0.00000
426 6.3611 0.00000
427 6.3847 0.00000
428 6.4227 0.00000
429 6.4759 0.00000
430 6.5509 0.00000
431 6.7672 0.00000
432 6.8395 0.00000
433 6.8544 0.00000
434 6.8615 0.00000
435 6.8956 0.00000
436 6.9780 0.00000
437 7.0420 0.00000
438 7.0803 0.00000
439 7.1012 0.00000
440 7.1136 0.00000
441 7.2474 0.00000
442 7.2822 0.00000
443 7.3599 0.00000
444 7.3694 0.00000
445 7.4174 0.00000
446 7.4396 0.00000
447 7.5045 0.00000
448 7.5395 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9692 1.00000
3 -20.8115 1.00000
4 -20.4787 1.00000
5 -12.3651 1.00000
6 -9.8162 1.00000
7 -9.6427 1.00000
8 -8.9657 1.00000
9 -8.6493 1.00000
10 -8.3550 1.00000
11 -8.3534 1.00000
12 -8.2894 1.00000
13 -7.6537 1.00000
14 -7.4662 1.00000
15 -7.4632 1.00000
16 -7.3366 1.00000
17 -7.2293 1.00000
18 -7.1439 1.00000
19 -7.1340 1.00000
20 -7.1281 1.00000
21 -7.1210 1.00000
22 -7.0481 1.00000
23 -6.9499 1.00000
24 -6.9452 1.00000
25 -6.8934 1.00000
26 -6.7935 1.00000
27 -6.7910 1.00000
28 -6.7876 1.00000
29 -6.7544 1.00000
30 -6.7249 1.00000
31 -6.7224 1.00000
32 -6.6238 1.00000
33 -6.6179 1.00000
34 -6.5870 1.00000
35 -6.5096 1.00000
36 -6.5077 1.00000
37 -6.4990 1.00000
38 -6.4030 1.00000
39 -6.3931 1.00000
40 -6.3896 1.00000
41 -6.3689 1.00000
42 -6.3611 1.00000
43 -6.3546 1.00000
44 -6.2559 1.00000
45 -6.2495 1.00000
46 -6.2421 1.00000
47 -6.2059 1.00000
48 -6.1524 1.00000
49 -6.1439 1.00000
50 -6.0791 1.00000
51 -6.0767 1.00000
52 -6.0555 1.00000
53 -6.0493 1.00000
54 -6.0316 1.00000
55 -6.0268 1.00000
56 -6.0203 1.00000
57 -6.0038 1.00000
58 -5.9898 1.00000
59 -5.9859 1.00000
60 -5.9832 1.00000
61 -5.9755 1.00000
62 -5.9727 1.00000
63 -5.9680 1.00000
64 -5.8940 1.00000
65 -5.8918 1.00000
66 -5.8210 1.00000
67 -5.8171 1.00000
68 -5.7709 1.00000
69 -5.7334 1.00000
70 -5.7208 1.00000
71 -5.6504 1.00000
72 -5.6410 1.00000
73 -5.6318 1.00000
74 -5.6283 1.00000
75 -5.5628 1.00000
76 -5.5599 1.00000
77 -5.5021 1.00000
78 -5.4403 1.00000
79 -5.4240 1.00000
80 -5.3292 1.00000
81 -5.3182 1.00000
82 -5.2622 1.00000
83 -5.2594 1.00000
84 -5.2144 1.00000
85 -5.2019 1.00000
86 -5.1813 1.00000
87 -5.1125 1.00000
88 -5.1053 1.00000
89 -5.0884 1.00000
90 -5.0820 1.00000
91 -5.0466 1.00000
92 -5.0395 1.00000
93 -5.0205 1.00000
94 -5.0043 1.00000
95 -4.9771 1.00000
96 -4.9207 1.00000
97 -4.9163 1.00000
98 -4.8610 1.00000
99 -4.8548 1.00000
100 -4.8156 1.00000
101 -4.8101 1.00000
102 -4.7880 1.00000
103 -4.7830 1.00000
104 -4.7755 1.00000
105 -4.7411 1.00000
106 -4.7376 1.00000
107 -4.6640 1.00000
108 -4.6582 1.00000
109 -4.6325 1.00000
110 -4.6175 1.00000
111 -4.5962 1.00000
112 -4.5901 1.00000
113 -4.5425 1.00000
114 -4.5413 1.00000
115 -4.5066 1.00000
116 -4.4099 1.00000
117 -4.4046 1.00000
118 -4.3953 1.00000
119 -4.3661 1.00000
120 -4.3594 1.00000
121 -4.3043 1.00000
122 -4.2935 1.00000
123 -4.2268 1.00000
124 -4.2145 1.00000
125 -4.2025 1.00000
126 -4.1970 1.00000
127 -4.1771 1.00000
128 -4.1663 1.00000
129 -4.1316 1.00000
130 -4.1078 1.00000
131 -4.0973 1.00000
132 -4.0917 1.00000
133 -4.0889 1.00000
134 -4.0755 1.00000
135 -4.0443 1.00000
136 -4.0283 1.00000
137 -4.0223 1.00000
138 -4.0078 1.00000
139 -3.9886 1.00000
140 -3.9774 1.00000
141 -3.9688 1.00000
142 -3.9619 1.00000
143 -3.9293 1.00000
144 -3.9035 1.00000
145 -3.8839 1.00000
146 -3.8078 1.00000
147 -3.8040 1.00000
148 -3.7945 1.00000
149 -3.7891 1.00000
150 -3.7820 1.00000
151 -3.7740 1.00000
152 -3.7519 1.00000
153 -3.7218 1.00000
154 -3.7036 1.00000
155 -3.6912 1.00000
156 -3.6690 1.00000
157 -3.6620 1.00000
158 -3.6377 1.00000
159 -3.6267 1.00000
160 -3.5990 1.00000
161 -3.5854 1.00000
162 -3.5809 1.00000
163 -3.5790 1.00000
164 -3.5735 1.00000
165 -3.5660 1.00000
166 -3.5368 1.00000
167 -3.5293 1.00000
168 -3.5199 1.00000
169 -3.4799 1.00000
170 -3.4663 1.00000
171 -3.4589 1.00000
172 -3.4492 1.00000
173 -3.4341 1.00000
174 -3.4195 1.00000
175 -3.4157 1.00000
176 -3.4031 1.00000
177 -3.3944 1.00000
178 -3.3805 1.00000
179 -3.3794 1.00000
180 -3.3618 1.00000
181 -3.3261 1.00000
182 -3.3104 1.00000
183 -3.2984 1.00000
184 -3.2788 1.00000
185 -3.2680 1.00000
186 -3.2603 1.00000
187 -3.2513 1.00000
188 -3.2458 1.00000
189 -3.2270 1.00000
190 -3.2236 1.00000
191 -3.2180 1.00000
192 -3.2133 1.00000
193 -3.2075 1.00000
194 -3.1877 1.00000
195 -3.1855 1.00000
196 -3.1712 1.00000
197 -3.1341 1.00000
198 -3.1165 1.00000
199 -3.0722 1.00000
200 -3.0408 1.00000
201 -3.0183 1.00000
202 -2.9829 1.00000
203 -2.9680 1.00000
204 -2.9314 1.00000
205 -2.9213 1.00000
206 -2.9116 1.00000
207 -2.9031 1.00000
208 -2.8882 1.00000
209 -2.8572 1.00000
210 -2.8053 1.00000
211 -2.8010 1.00000
212 -2.7962 1.00000
213 -2.7905 1.00000
214 -2.7722 1.00000
215 -2.6445 1.00000
216 -2.6385 1.00000
217 -2.6295 1.00000
218 -2.6238 1.00000
219 -2.6058 1.00000
220 -2.5822 1.00000
221 -2.4767 1.00000
222 -2.4659 1.00000
223 -2.4635 1.00000
224 -2.4615 1.00000
225 -2.4568 1.00000
226 -2.4514 1.00000
227 -2.4484 1.00000
228 -2.4419 1.00000
229 -2.4261 1.00000
230 -2.4238 1.00000
231 -2.4146 1.00000
232 -2.3839 1.00000
233 -2.3657 1.00000
234 -2.3604 1.00000
235 -2.3451 1.00000
236 -2.3410 1.00000
237 -2.2636 1.00000
238 -2.2570 1.00000
239 -2.2420 1.00000
240 -2.2370 1.00000
241 -2.2106 1.00000
242 -2.1984 1.00000
243 -2.1879 1.00000
244 -2.1374 1.00000
245 -2.0866 1.00000
246 -2.0733 1.00000
247 -2.0490 1.00000
248 -2.0188 1.00000
249 -2.0098 1.00000
250 -1.9989 1.00000
251 -1.9824 1.00000
252 -1.9736 1.00000
253 -1.8944 1.00000
254 -1.8847 1.00000
255 -1.8682 1.00000
256 -1.8379 1.00000
257 -1.7952 1.00000
258 -1.7911 1.00000
259 -1.7054 1.00000
260 -1.6893 1.00000
261 -1.6865 1.00000
262 -1.6624 1.00000
263 -1.6583 1.00000
264 -1.6442 1.00000
265 -1.6421 1.00000
266 -1.5964 1.00000
267 -1.5843 1.00000
268 -1.5157 1.00000
269 -1.5008 1.00000
270 -1.4816 1.00000
271 -1.4753 1.00000
272 -1.4742 1.00000
273 -1.4598 1.00000
274 -1.4277 1.00000
275 -1.4169 1.00000
276 -1.4010 1.00000
277 -1.3960 1.00000
278 -1.3925 1.00000
279 -1.3882 1.00000
280 -1.3792 1.00000
281 -1.3575 1.00000
282 -1.3497 1.00000
283 -1.3405 1.00000
284 -1.3082 1.00000
285 -1.2946 1.00000
286 -1.2710 1.00000
287 -1.2617 1.00000
288 -1.2387 1.00000
289 -1.2295 1.00000
290 -1.1895 1.00000
291 -1.1850 1.00000
292 -1.1448 1.00000
293 -1.1259 1.00000
294 -1.1247 1.00000
295 -1.1223 1.00000
296 -1.1114 1.00000
297 -1.0872 1.00000
298 -0.9646 1.00000
299 -0.9595 1.00000
300 -0.9274 1.00000
301 -0.9101 1.00000
302 -0.9031 1.00000
303 -0.8966 1.00000
304 -0.8733 1.00000
305 -0.8496 1.00000
306 -0.8393 1.00000
307 -0.7933 1.00000
308 -0.7842 1.00000
309 -0.7666 1.00000
310 -0.7341 1.00000
311 -0.7217 1.00000
312 -0.7186 1.00000
313 -0.7131 1.00000
314 -0.6691 1.00000
315 -0.6575 1.00000
316 -0.6532 1.00000
317 -0.6114 1.00000
318 -0.6072 1.00000
319 -0.5971 1.00000
320 -0.5910 1.00000
321 -0.5409 1.00000
322 -0.5339 1.00000
323 -0.5039 1.00000
324 -0.5013 1.00000
325 -0.4816 1.00000
326 -0.4778 1.00000
327 -0.4744 1.00000
328 -0.4589 1.00002
329 -0.4574 1.00002
330 -0.4269 1.00053
331 -0.4215 1.00089
332 -0.4120 1.00204
333 -0.4098 1.00244
334 -0.4058 1.00335
335 -0.3935 1.00805
336 -0.3836 1.01444
337 -0.3039 0.67084
338 -0.2854 0.36425
339 -0.2807 0.28973
340 -0.2771 0.23715
341 -0.2273 -0.03412
342 -0.2232 -0.03149
343 -0.2168 -0.02604
344 -0.2105 -0.02024
345 -0.2070 -0.01724
346 -0.2040 -0.01472
347 -0.1781 -0.00259
348 -0.1751 -0.00204
349 -0.0505 -0.00000
350 -0.0292 -0.00000
351 -0.0146 -0.00000
352 0.0101 -0.00000
353 0.0134 -0.00000
354 0.0406 -0.00000
355 0.0461 -0.00000
356 0.0566 -0.00000
357 0.2479 -0.00000
358 0.3629 -0.00000
359 0.3851 -0.00000
360 0.3861 -0.00000
361 0.4886 -0.00000
362 0.5119 -0.00000
363 0.5670 -0.00000
364 0.5729 -0.00000
365 0.6242 -0.00000
366 1.1965 0.00000
367 1.3205 0.00000
368 1.3282 0.00000
369 1.4176 0.00000
370 1.4913 0.00000
371 1.5931 0.00000
372 1.6213 0.00000
373 1.6932 0.00000
374 1.6952 0.00000
375 1.8095 0.00000
376 1.8431 0.00000
377 2.0145 0.00000
378 2.0312 0.00000
379 2.1962 0.00000
380 2.2144 0.00000
381 2.6482 0.00000
382 2.6709 0.00000
383 2.7039 0.00000
384 2.7356 0.00000
385 2.9044 0.00000
386 2.9639 0.00000
387 3.2198 0.00000
388 3.2376 0.00000
389 3.2447 0.00000
390 3.2869 0.00000
391 3.4035 0.00000
392 3.7017 0.00000
393 3.7298 0.00000
394 3.8693 0.00000
395 3.9399 0.00000
396 3.9828 0.00000
397 4.0197 0.00000
398 4.0291 0.00000
399 4.1647 0.00000
400 4.1841 0.00000
401 4.5958 0.00000
402 4.9658 0.00000
403 4.9708 0.00000
404 5.0316 0.00000
405 5.1231 0.00000
406 5.1473 0.00000
407 5.2578 0.00000
408 5.3179 0.00000
409 5.3837 0.00000
410 5.3900 0.00000
411 5.4274 0.00000
412 5.4973 0.00000
413 5.6290 0.00000
414 5.6640 0.00000
415 5.7492 0.00000
416 5.8126 0.00000
417 5.8437 0.00000
418 5.8642 0.00000
419 5.8990 0.00000
420 5.9038 0.00000
421 5.9117 0.00000
422 5.9232 0.00000
423 5.9685 0.00000
424 5.9828 0.00000
425 6.0161 0.00000
426 6.0706 0.00000
427 6.2298 0.00000
428 6.2985 0.00000
429 6.3894 0.00000
430 6.4914 0.00000
431 6.5299 0.00000
432 6.5584 0.00000
433 6.6381 0.00000
434 6.6654 0.00000
435 6.6834 0.00000
436 6.7027 0.00000
437 6.7318 0.00000
438 6.7505 0.00000
439 6.7898 0.00000
440 6.8599 0.00000
441 6.8881 0.00000
442 6.9046 0.00000
443 6.9557 0.00000
444 7.0546 0.00000
445 7.0704 0.00000
446 7.1661 0.00000
447 7.2622 0.00000
448 7.3138 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9693 1.00000
3 -20.8115 1.00000
4 -20.4787 1.00000
5 -12.3652 1.00000
6 -9.8161 1.00000
7 -9.6427 1.00000
8 -8.9653 1.00000
9 -8.6498 1.00000
10 -8.3556 1.00000
11 -8.3529 1.00000
12 -8.2896 1.00000
13 -7.6533 1.00000
14 -7.4660 1.00000
15 -7.4639 1.00000
16 -7.3354 1.00000
17 -7.2318 1.00000
18 -7.1446 1.00000
19 -7.1330 1.00000
20 -7.1271 1.00000
21 -7.1234 1.00000
22 -7.0424 1.00000
23 -6.9499 1.00000
24 -6.9476 1.00000
25 -6.8931 1.00000
26 -6.7963 1.00000
27 -6.7910 1.00000
28 -6.7835 1.00000
29 -6.7536 1.00000
30 -6.7250 1.00000
31 -6.7234 1.00000
32 -6.6259 1.00000
33 -6.6172 1.00000
34 -6.5859 1.00000
35 -6.5091 1.00000
36 -6.5076 1.00000
37 -6.4985 1.00000
38 -6.4053 1.00000
39 -6.3903 1.00000
40 -6.3893 1.00000
41 -6.3668 1.00000
42 -6.3610 1.00000
43 -6.3566 1.00000
44 -6.2555 1.00000
45 -6.2495 1.00000
46 -6.2358 1.00000
47 -6.1967 1.00000
48 -6.1600 1.00000
49 -6.1442 1.00000
50 -6.0840 1.00000
51 -6.0786 1.00000
52 -6.0626 1.00000
53 -6.0509 1.00000
54 -6.0362 1.00000
55 -6.0266 1.00000
56 -6.0110 1.00000
57 -6.0016 1.00000
58 -5.9919 1.00000
59 -5.9879 1.00000
60 -5.9846 1.00000
61 -5.9748 1.00000
62 -5.9723 1.00000
63 -5.9689 1.00000
64 -5.9015 1.00000
65 -5.8920 1.00000
66 -5.8217 1.00000
67 -5.8185 1.00000
68 -5.7602 1.00000
69 -5.7409 1.00000
70 -5.7203 1.00000
71 -5.6547 1.00000
72 -5.6415 1.00000
73 -5.6330 1.00000
74 -5.6299 1.00000
75 -5.5644 1.00000
76 -5.5593 1.00000
77 -5.5115 1.00000
78 -5.4414 1.00000
79 -5.4137 1.00000
80 -5.3245 1.00000
81 -5.3113 1.00000
82 -5.2610 1.00000
83 -5.2578 1.00000
84 -5.2126 1.00000
85 -5.2100 1.00000
86 -5.1776 1.00000
87 -5.1125 1.00000
88 -5.1059 1.00000
89 -5.0857 1.00000
90 -5.0796 1.00000
91 -5.0427 1.00000
92 -5.0393 1.00000
93 -5.0191 1.00000
94 -5.0120 1.00000
95 -4.9736 1.00000
96 -4.9194 1.00000
97 -4.9152 1.00000
98 -4.8603 1.00000
99 -4.8542 1.00000
100 -4.8144 1.00000
101 -4.8111 1.00000
102 -4.7900 1.00000
103 -4.7786 1.00000
104 -4.7770 1.00000
105 -4.7394 1.00000
106 -4.7368 1.00000
107 -4.6634 1.00000
108 -4.6580 1.00000
109 -4.6265 1.00000
110 -4.6243 1.00000
111 -4.5960 1.00000
112 -4.5865 1.00000
113 -4.5436 1.00000
114 -4.5399 1.00000
115 -4.5081 1.00000
116 -4.4078 1.00000
117 -4.4044 1.00000
118 -4.4005 1.00000
119 -4.3657 1.00000
120 -4.3620 1.00000
121 -4.3040 1.00000
122 -4.2909 1.00000
123 -4.2303 1.00000
124 -4.2098 1.00000
125 -4.2051 1.00000
126 -4.2030 1.00000
127 -4.1840 1.00000
128 -4.1684 1.00000
129 -4.1254 1.00000
130 -4.1114 1.00000
131 -4.1006 1.00000
132 -4.0918 1.00000
133 -4.0900 1.00000
134 -4.0703 1.00000
135 -4.0461 1.00000
136 -4.0382 1.00000
137 -4.0201 1.00000
138 -4.0117 1.00000
139 -3.9819 1.00000
140 -3.9718 1.00000
141 -3.9666 1.00000
142 -3.9580 1.00000
143 -3.9282 1.00000
144 -3.9048 1.00000
145 -3.8846 1.00000
146 -3.8092 1.00000
147 -3.8029 1.00000
148 -3.7941 1.00000
149 -3.7899 1.00000
150 -3.7836 1.00000
151 -3.7747 1.00000
152 -3.7511 1.00000
153 -3.7293 1.00000
154 -3.7031 1.00000
155 -3.6937 1.00000
156 -3.6637 1.00000
157 -3.6600 1.00000
158 -3.6371 1.00000
159 -3.6288 1.00000
160 -3.5937 1.00000
161 -3.5830 1.00000
162 -3.5811 1.00000
163 -3.5781 1.00000
164 -3.5679 1.00000
165 -3.5640 1.00000
166 -3.5319 1.00000
167 -3.5225 1.00000
168 -3.5194 1.00000
169 -3.4840 1.00000
170 -3.4658 1.00000
171 -3.4559 1.00000
172 -3.4479 1.00000
173 -3.4251 1.00000
174 -3.4178 1.00000
175 -3.4158 1.00000
176 -3.3977 1.00000
177 -3.3913 1.00000
178 -3.3810 1.00000
179 -3.3762 1.00000
180 -3.3618 1.00000
181 -3.3325 1.00000
182 -3.3034 1.00000
183 -3.2957 1.00000
184 -3.2785 1.00000
185 -3.2724 1.00000
186 -3.2606 1.00000
187 -3.2515 1.00000
188 -3.2413 1.00000
189 -3.2338 1.00000
190 -3.2253 1.00000
191 -3.2205 1.00000
192 -3.2188 1.00000
193 -3.2048 1.00000
194 -3.1938 1.00000
195 -3.1846 1.00000
196 -3.1774 1.00000
197 -3.1473 1.00000
198 -3.1177 1.00000
199 -3.0796 1.00000
200 -3.0303 1.00000
201 -3.0138 1.00000
202 -2.9975 1.00000
203 -2.9716 1.00000
204 -2.9283 1.00000
205 -2.9209 1.00000
206 -2.9109 1.00000
207 -2.9054 1.00000
208 -2.8860 1.00000
209 -2.8645 1.00000
210 -2.8067 1.00000
211 -2.8021 1.00000
212 -2.7978 1.00000
213 -2.7905 1.00000
214 -2.7562 1.00000
215 -2.6475 1.00000
216 -2.6364 1.00000
217 -2.6292 1.00000
218 -2.6222 1.00000
219 -2.6188 1.00000
220 -2.5805 1.00000
221 -2.4797 1.00000
222 -2.4679 1.00000
223 -2.4653 1.00000
224 -2.4602 1.00000
225 -2.4561 1.00000
226 -2.4542 1.00000
227 -2.4451 1.00000
228 -2.4428 1.00000
229 -2.4376 1.00000
230 -2.4226 1.00000
231 -2.4022 1.00000
232 -2.3834 1.00000
233 -2.3749 1.00000
234 -2.3576 1.00000
235 -2.3476 1.00000
236 -2.3330 1.00000
237 -2.2581 1.00000
238 -2.2523 1.00000
239 -2.2469 1.00000
240 -2.2440 1.00000
241 -2.2238 1.00000
242 -2.1966 1.00000
243 -2.1794 1.00000
244 -2.1304 1.00000
245 -2.0754 1.00000
246 -2.0694 1.00000
247 -2.0447 1.00000
248 -2.0221 1.00000
249 -2.0167 1.00000
250 -1.9991 1.00000
251 -1.9816 1.00000
252 -1.9733 1.00000
253 -1.8969 1.00000
254 -1.8867 1.00000
255 -1.8692 1.00000
256 -1.8553 1.00000
257 -1.7940 1.00000
258 -1.7904 1.00000
259 -1.7057 1.00000
260 -1.6888 1.00000
261 -1.6871 1.00000
262 -1.6616 1.00000
263 -1.6550 1.00000
264 -1.6456 1.00000
265 -1.6411 1.00000
266 -1.5971 1.00000
267 -1.5803 1.00000
268 -1.5178 1.00000
269 -1.4954 1.00000
270 -1.4796 1.00000
271 -1.4764 1.00000
272 -1.4688 1.00000
273 -1.4566 1.00000
274 -1.4325 1.00000
275 -1.4168 1.00000
276 -1.4045 1.00000
277 -1.3951 1.00000
278 -1.3934 1.00000
279 -1.3894 1.00000
280 -1.3756 1.00000
281 -1.3567 1.00000
282 -1.3510 1.00000
283 -1.3349 1.00000
284 -1.3190 1.00000
285 -1.2942 1.00000
286 -1.2733 1.00000
287 -1.2624 1.00000
288 -1.2426 1.00000
289 -1.2320 1.00000
290 -1.1900 1.00000
291 -1.1850 1.00000
292 -1.1461 1.00000
293 -1.1284 1.00000
294 -1.1252 1.00000
295 -1.1165 1.00000
296 -1.1127 1.00000
297 -1.0851 1.00000
298 -0.9647 1.00000
299 -0.9598 1.00000
300 -0.9279 1.00000
301 -0.9108 1.00000
302 -0.9029 1.00000
303 -0.8980 1.00000
304 -0.8528 1.00000
305 -0.8483 1.00000
306 -0.8429 1.00000
307 -0.7928 1.00000
308 -0.7839 1.00000
309 -0.7688 1.00000
310 -0.7389 1.00000
311 -0.7231 1.00000
312 -0.7199 1.00000
313 -0.7025 1.00000
314 -0.6690 1.00000
315 -0.6572 1.00000
316 -0.6533 1.00000
317 -0.6114 1.00000
318 -0.6037 1.00000
319 -0.6021 1.00000
320 -0.5866 1.00000
321 -0.5436 1.00000
322 -0.5371 1.00000
323 -0.5063 1.00000
324 -0.4998 1.00000
325 -0.4805 1.00000
326 -0.4762 1.00000
327 -0.4728 1.00000
328 -0.4602 1.00001
329 -0.4561 1.00002
330 -0.4269 1.00053
331 -0.4198 1.00103
332 -0.4153 1.00155
333 -0.4092 1.00257
334 -0.4065 1.00317
335 -0.3980 1.00596
336 -0.3805 1.01691
337 -0.3076 0.72678
338 -0.2874 0.39703
339 -0.2820 0.31033
340 -0.2770 0.23529
341 -0.2293 -0.03494
342 -0.2231 -0.03143
343 -0.2170 -0.02626
344 -0.2121 -0.02174
345 -0.2100 -0.01982
346 -0.2049 -0.01547
347 -0.1776 -0.00249
348 -0.1751 -0.00203
349 -0.0584 -0.00000
350 -0.0201 -0.00000
351 -0.0138 -0.00000
352 0.0138 -0.00000
353 0.0168 -0.00000
354 0.0432 -0.00000
355 0.0477 -0.00000
356 0.0571 -0.00000
357 0.2503 -0.00000
358 0.3635 -0.00000
359 0.3853 -0.00000
360 0.3866 -0.00000
361 0.4784 -0.00000
362 0.5191 -0.00000
363 0.5652 -0.00000
364 0.5782 -0.00000
365 0.6308 -0.00000
366 1.1963 0.00000
367 1.3198 0.00000
368 1.3267 0.00000
369 1.4190 0.00000
370 1.4861 0.00000
371 1.5862 0.00000
372 1.6331 0.00000
373 1.6930 0.00000
374 1.6943 0.00000
375 1.7930 0.00000
376 1.8592 0.00000
377 2.0160 0.00000
378 2.0257 0.00000
379 2.1953 0.00000
380 2.2098 0.00000
381 2.6472 0.00000
382 2.6675 0.00000
383 2.7044 0.00000
384 2.7257 0.00000
385 2.9179 0.00000
386 2.9777 0.00000
387 3.1767 0.00000
388 3.2382 0.00000
389 3.2424 0.00000
390 3.2928 0.00000
391 3.4236 0.00000
392 3.6707 0.00000
393 3.7581 0.00000
394 3.8736 0.00000
395 3.9122 0.00000
396 3.9799 0.00000
397 4.0211 0.00000
398 4.0654 0.00000
399 4.1591 0.00000
400 4.1913 0.00000
401 4.6363 0.00000
402 4.9583 0.00000
403 4.9685 0.00000
404 4.9797 0.00000
405 5.1189 0.00000
406 5.1817 0.00000
407 5.2541 0.00000
408 5.3246 0.00000
409 5.3808 0.00000
410 5.3883 0.00000
411 5.4079 0.00000
412 5.4817 0.00000
413 5.6408 0.00000
414 5.6659 0.00000
415 5.6921 0.00000
416 5.8262 0.00000
417 5.8533 0.00000
418 5.8790 0.00000
419 5.8999 0.00000
420 5.9060 0.00000
421 5.9089 0.00000
422 5.9208 0.00000
423 5.9815 0.00000
424 6.0028 0.00000
425 6.0259 0.00000
426 6.1396 0.00000
427 6.2100 0.00000
428 6.2945 0.00000
429 6.4301 0.00000
430 6.4647 0.00000
431 6.5012 0.00000
432 6.5500 0.00000
433 6.6091 0.00000
434 6.6603 0.00000
435 6.6879 0.00000
436 6.7074 0.00000
437 6.7338 0.00000
438 6.7649 0.00000
439 6.7876 0.00000
440 6.8566 0.00000
441 6.8752 0.00000
442 6.9890 0.00000
443 7.0003 0.00000
444 7.0591 0.00000
445 7.0977 0.00000
446 7.1484 0.00000
447 7.1781 0.00000
448 7.3078 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9692 1.00000
3 -20.8116 1.00000
4 -20.4786 1.00000
5 -12.3651 1.00000
6 -9.8164 1.00000
7 -9.6426 1.00000
8 -8.9663 1.00000
9 -8.6485 1.00000
10 -8.3553 1.00000
11 -8.3530 1.00000
12 -8.2893 1.00000
13 -7.6535 1.00000
14 -7.4647 1.00000
15 -7.4624 1.00000
16 -7.3400 1.00000
17 -7.2276 1.00000
18 -7.1457 1.00000
19 -7.1338 1.00000
20 -7.1320 1.00000
21 -7.1219 1.00000
22 -7.0477 1.00000
23 -6.9482 1.00000
24 -6.9451 1.00000
25 -6.8932 1.00000
26 -6.7974 1.00000
27 -6.7918 1.00000
28 -6.7841 1.00000
29 -6.7503 1.00000
30 -6.7228 1.00000
31 -6.7220 1.00000
32 -6.6256 1.00000
33 -6.6211 1.00000
34 -6.5849 1.00000
35 -6.5102 1.00000
36 -6.5079 1.00000
37 -6.4980 1.00000
38 -6.4008 1.00000
39 -6.3943 1.00000
40 -6.3909 1.00000
41 -6.3682 1.00000
42 -6.3621 1.00000
43 -6.3552 1.00000
44 -6.2553 1.00000
45 -6.2526 1.00000
46 -6.2366 1.00000
47 -6.1965 1.00000
48 -6.1624 1.00000
49 -6.1417 1.00000
50 -6.0768 1.00000
51 -6.0745 1.00000
52 -6.0629 1.00000
53 -6.0475 1.00000
54 -6.0359 1.00000
55 -6.0272 1.00000
56 -6.0075 1.00000
57 -6.0032 1.00000
58 -5.9919 1.00000
59 -5.9862 1.00000
60 -5.9854 1.00000
61 -5.9740 1.00000
62 -5.9724 1.00000
63 -5.9693 1.00000
64 -5.9004 1.00000
65 -5.8920 1.00000
66 -5.8223 1.00000
67 -5.8178 1.00000
68 -5.7605 1.00000
69 -5.7419 1.00000
70 -5.7207 1.00000
71 -5.6534 1.00000
72 -5.6408 1.00000
73 -5.6323 1.00000
74 -5.6292 1.00000
75 -5.5656 1.00000
76 -5.5630 1.00000
77 -5.5097 1.00000
78 -5.4380 1.00000
79 -5.4149 1.00000
80 -5.3267 1.00000
81 -5.3084 1.00000
82 -5.2619 1.00000
83 -5.2565 1.00000
84 -5.2112 1.00000
85 -5.2074 1.00000
86 -5.1830 1.00000
87 -5.1113 1.00000
88 -5.1023 1.00000
89 -5.0898 1.00000
90 -5.0798 1.00000
91 -5.0465 1.00000
92 -5.0425 1.00000
93 -5.0156 1.00000
94 -5.0096 1.00000
95 -4.9811 1.00000
96 -4.9213 1.00000
97 -4.9142 1.00000
98 -4.8603 1.00000
99 -4.8519 1.00000
100 -4.8141 1.00000
101 -4.8086 1.00000
102 -4.7862 1.00000
103 -4.7794 1.00000
104 -4.7772 1.00000
105 -4.7442 1.00000
106 -4.7421 1.00000
107 -4.6619 1.00000
108 -4.6580 1.00000
109 -4.6326 1.00000
110 -4.6253 1.00000
111 -4.5955 1.00000
112 -4.5843 1.00000
113 -4.5428 1.00000
114 -4.5418 1.00000
115 -4.5059 1.00000
116 -4.4145 1.00000
117 -4.4063 1.00000
118 -4.4025 1.00000
119 -4.3648 1.00000
120 -4.3575 1.00000
121 -4.2953 1.00000
122 -4.2870 1.00000
123 -4.2301 1.00000
124 -4.2146 1.00000
125 -4.2070 1.00000
126 -4.1933 1.00000
127 -4.1724 1.00000
128 -4.1628 1.00000
129 -4.1364 1.00000
130 -4.0991 1.00000
131 -4.0924 1.00000
132 -4.0909 1.00000
133 -4.0803 1.00000
134 -4.0765 1.00000
135 -4.0511 1.00000
136 -4.0265 1.00000
137 -4.0202 1.00000
138 -4.0132 1.00000
139 -3.9887 1.00000
140 -3.9818 1.00000
141 -3.9757 1.00000
142 -3.9618 1.00000
143 -3.9238 1.00000
144 -3.9015 1.00000
145 -3.8912 1.00000
146 -3.8047 1.00000
147 -3.7981 1.00000
148 -3.7960 1.00000
149 -3.7846 1.00000
150 -3.7820 1.00000
151 -3.7739 1.00000
152 -3.7509 1.00000
153 -3.7123 1.00000
154 -3.7026 1.00000
155 -3.6909 1.00000
156 -3.6735 1.00000
157 -3.6704 1.00000
158 -3.6318 1.00000
159 -3.6248 1.00000
160 -3.6029 1.00000
161 -3.5941 1.00000
162 -3.5904 1.00000
163 -3.5819 1.00000
164 -3.5761 1.00000
165 -3.5716 1.00000
166 -3.5483 1.00000
167 -3.5416 1.00000
168 -3.5204 1.00000
169 -3.4848 1.00000
170 -3.4681 1.00000
171 -3.4587 1.00000
172 -3.4449 1.00000
173 -3.4320 1.00000
174 -3.4280 1.00000
175 -3.4196 1.00000
176 -3.4118 1.00000
177 -3.4027 1.00000
178 -3.3854 1.00000
179 -3.3797 1.00000
180 -3.3699 1.00000
181 -3.3238 1.00000
182 -3.3073 1.00000
183 -3.3003 1.00000
184 -3.2765 1.00000
185 -3.2709 1.00000
186 -3.2619 1.00000
187 -3.2598 1.00000
188 -3.2250 1.00000
189 -3.2231 1.00000
190 -3.2190 1.00000
191 -3.2102 1.00000
192 -3.1999 1.00000
193 -3.1947 1.00000
194 -3.1926 1.00000
195 -3.1827 1.00000
196 -3.1702 1.00000
197 -3.1252 1.00000
198 -3.1150 1.00000
199 -3.0673 1.00000
200 -3.0249 1.00000
201 -3.0147 1.00000
202 -3.0036 1.00000
203 -2.9666 1.00000
204 -2.9288 1.00000
205 -2.9245 1.00000
206 -2.9133 1.00000
207 -2.9080 1.00000
208 -2.8928 1.00000
209 -2.8584 1.00000
210 -2.8099 1.00000
211 -2.8031 1.00000
212 -2.7985 1.00000
213 -2.7933 1.00000
214 -2.7620 1.00000
215 -2.6486 1.00000
216 -2.6369 1.00000
217 -2.6279 1.00000
218 -2.6230 1.00000
219 -2.6137 1.00000
220 -2.5793 1.00000
221 -2.4799 1.00000
222 -2.4672 1.00000
223 -2.4660 1.00000
224 -2.4623 1.00000
225 -2.4557 1.00000
226 -2.4518 1.00000
227 -2.4489 1.00000
228 -2.4404 1.00000
229 -2.4363 1.00000
230 -2.4279 1.00000
231 -2.4071 1.00000
232 -2.3856 1.00000
233 -2.3679 1.00000
234 -2.3502 1.00000
235 -2.3453 1.00000
236 -2.3312 1.00000
237 -2.2656 1.00000
238 -2.2577 1.00000
239 -2.2537 1.00000
240 -2.2407 1.00000
241 -2.2070 1.00000
242 -2.1953 1.00000
243 -2.1752 1.00000
244 -2.1349 1.00000
245 -2.0815 1.00000
246 -2.0669 1.00000
247 -2.0441 1.00000
248 -2.0244 1.00000
249 -2.0028 1.00000
250 -1.9945 1.00000
251 -1.9899 1.00000
252 -1.9719 1.00000
253 -1.8922 1.00000
254 -1.8907 1.00000
255 -1.8668 1.00000
256 -1.8555 1.00000
257 -1.7916 1.00000
258 -1.7896 1.00000
259 -1.7013 1.00000
260 -1.6953 1.00000
261 -1.6923 1.00000
262 -1.6630 1.00000
263 -1.6578 1.00000
264 -1.6429 1.00000
265 -1.6372 1.00000
266 -1.5977 1.00000
267 -1.5826 1.00000
268 -1.5126 1.00000
269 -1.4950 1.00000
270 -1.4843 1.00000
271 -1.4775 1.00000
272 -1.4727 1.00000
273 -1.4661 1.00000
274 -1.4249 1.00000
275 -1.4199 1.00000
276 -1.4057 1.00000
277 -1.3954 1.00000
278 -1.3934 1.00000
279 -1.3874 1.00000
280 -1.3785 1.00000
281 -1.3558 1.00000
282 -1.3464 1.00000
283 -1.3403 1.00000
284 -1.3154 1.00000
285 -1.2940 1.00000
286 -1.2771 1.00000
287 -1.2609 1.00000
288 -1.2425 1.00000
289 -1.2207 1.00000
290 -1.1884 1.00000
291 -1.1833 1.00000
292 -1.1419 1.00000
293 -1.1293 1.00000
294 -1.1231 1.00000
295 -1.1184 1.00000
296 -1.1116 1.00000
297 -1.0942 1.00000
298 -0.9652 1.00000
299 -0.9582 1.00000
300 -0.9340 1.00000
301 -0.9144 1.00000
302 -0.9042 1.00000
303 -0.8991 1.00000
304 -0.8599 1.00000
305 -0.8523 1.00000
306 -0.8385 1.00000
307 -0.7952 1.00000
308 -0.7852 1.00000
309 -0.7646 1.00000
310 -0.7381 1.00000
311 -0.7217 1.00000
312 -0.7202 1.00000
313 -0.7030 1.00000
314 -0.6695 1.00000
315 -0.6567 1.00000
316 -0.6530 1.00000
317 -0.6095 1.00000
318 -0.6046 1.00000
319 -0.5989 1.00000
320 -0.5918 1.00000
321 -0.5460 1.00000
322 -0.5375 1.00000
323 -0.5044 1.00000
324 -0.5016 1.00000
325 -0.4825 1.00000
326 -0.4792 1.00000
327 -0.4751 1.00000
328 -0.4643 1.00001
329 -0.4557 1.00002
330 -0.4240 1.00071
331 -0.4217 1.00087
332 -0.4117 1.00209
333 -0.4090 1.00262
334 -0.3965 1.00660
335 -0.3916 1.00909
336 -0.3762 1.02065
337 -0.2963 0.54545
338 -0.2815 0.30166
339 -0.2780 0.25045
340 -0.2714 0.16234
341 -0.2249 -0.03270
342 -0.2189 -0.02797
343 -0.2111 -0.02078
344 -0.2090 -0.01888
345 -0.2062 -0.01649
346 -0.2039 -0.01466
347 -0.1772 -0.00242
348 -0.1753 -0.00207
349 -0.0450 -0.00000
350 -0.0267 -0.00000
351 -0.0144 -0.00000
352 0.0054 -0.00000
353 0.0069 -0.00000
354 0.0381 -0.00000
355 0.0412 -0.00000
356 0.0563 -0.00000
357 0.2472 -0.00000
358 0.3677 -0.00000
359 0.3848 -0.00000
360 0.3858 -0.00000
361 0.4796 -0.00000
362 0.5110 -0.00000
363 0.5662 -0.00000
364 0.5748 -0.00000
365 0.6293 -0.00000
366 1.1950 0.00000
367 1.3224 0.00000
368 1.3304 0.00000
369 1.4088 0.00000
370 1.4752 0.00000
371 1.5916 0.00000
372 1.6314 0.00000
373 1.6920 0.00000
374 1.6944 0.00000
375 1.8046 0.00000
376 1.8676 0.00000
377 2.0150 0.00000
378 2.0201 0.00000
379 2.1975 0.00000
380 2.2054 0.00000
381 2.6419 0.00000
382 2.6833 0.00000
383 2.7030 0.00000
384 2.7241 0.00000
385 2.8895 0.00000
386 2.9627 0.00000
387 3.2274 0.00000
388 3.2415 0.00000
389 3.2544 0.00000
390 3.2696 0.00000
391 3.3899 0.00000
392 3.7161 0.00000
393 3.7374 0.00000
394 3.8672 0.00000
395 3.9126 0.00000
396 3.9736 0.00000
397 4.0148 0.00000
398 4.0248 0.00000
399 4.1710 0.00000
400 4.1913 0.00000
401 4.6374 0.00000
402 4.9587 0.00000
403 4.9692 0.00000
404 4.9812 0.00000
405 5.1077 0.00000
406 5.1861 0.00000
407 5.2882 0.00000
408 5.3238 0.00000
409 5.3730 0.00000
410 5.3876 0.00000
411 5.4158 0.00000
412 5.5889 0.00000
413 5.6318 0.00000
414 5.6704 0.00000
415 5.6967 0.00000
416 5.7735 0.00000
417 5.8390 0.00000
418 5.8701 0.00000
419 5.9005 0.00000
420 5.9058 0.00000
421 5.9176 0.00000
422 5.9229 0.00000
423 5.9662 0.00000
424 5.9721 0.00000
425 6.0054 0.00000
426 6.0965 0.00000
427 6.2213 0.00000
428 6.2580 0.00000
429 6.4313 0.00000
430 6.4877 0.00000
431 6.5076 0.00000
432 6.5996 0.00000
433 6.6309 0.00000
434 6.6693 0.00000
435 6.6892 0.00000
436 6.7085 0.00000
437 6.7357 0.00000
438 6.7584 0.00000
439 6.7801 0.00000
440 6.8488 0.00000
441 6.8597 0.00000
442 6.9094 0.00000
443 6.9986 0.00000
444 7.0369 0.00000
445 7.1149 0.00000
446 7.1768 0.00000
447 7.2392 0.00000
448 7.3440 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9693 1.00000
3 -20.8116 1.00000
4 -20.4787 1.00000
5 -12.3652 1.00000
6 -9.8145 1.00000
7 -9.1863 1.00000
8 -9.1786 1.00000
9 -9.1757 1.00000
10 -8.6485 1.00000
11 -7.8548 1.00000
12 -7.8427 1.00000
13 -7.8361 1.00000
14 -7.4828 1.00000
15 -7.4814 1.00000
16 -7.4799 1.00000
17 -7.1358 1.00000
18 -7.0174 1.00000
19 -7.0119 1.00000
20 -7.0089 1.00000
21 -7.0022 1.00000
22 -7.0017 1.00000
23 -6.9991 1.00000
24 -6.8057 1.00000
25 -6.7423 1.00000
26 -6.7201 1.00000
27 -6.7141 1.00000
28 -6.7103 1.00000
29 -6.7079 1.00000
30 -6.6862 1.00000
31 -6.6499 1.00000
32 -6.6467 1.00000
33 -6.6447 1.00000
34 -6.6437 1.00000
35 -6.6397 1.00000
36 -6.6386 1.00000
37 -6.5093 1.00000
38 -6.5035 1.00000
39 -6.4976 1.00000
40 -6.4957 1.00000
41 -6.4924 1.00000
42 -6.4892 1.00000
43 -6.4472 1.00000
44 -6.4450 1.00000
45 -6.4389 1.00000
46 -6.3585 1.00000
47 -6.2029 1.00000
48 -6.2013 1.00000
49 -6.1988 1.00000
50 -6.1974 1.00000
51 -6.1948 1.00000
52 -6.1937 1.00000
53 -6.0791 1.00000
54 -6.0726 1.00000
55 -6.0705 1.00000
56 -6.0323 1.00000
57 -6.0062 1.00000
58 -6.0047 1.00000
59 -5.9997 1.00000
60 -5.9980 1.00000
61 -5.9968 1.00000
62 -5.7646 1.00000
63 -5.7205 1.00000
64 -5.7166 1.00000
65 -5.7036 1.00000
66 -5.7026 1.00000
67 -5.6986 1.00000
68 -5.6964 1.00000
69 -5.6949 1.00000
70 -5.6842 1.00000
71 -5.6700 1.00000
72 -5.6580 1.00000
73 -5.6547 1.00000
74 -5.5888 1.00000
75 -5.5663 1.00000
76 -5.5595 1.00000
77 -5.5533 1.00000
78 -5.5517 1.00000
79 -5.5488 1.00000
80 -5.4780 1.00000
81 -5.4334 1.00000
82 -5.4306 1.00000
83 -5.3859 1.00000
84 -5.2166 1.00000
85 -5.2127 1.00000
86 -5.2043 1.00000
87 -5.0928 1.00000
88 -5.0851 1.00000
89 -5.0818 1.00000
90 -5.0789 1.00000
91 -5.0778 1.00000
92 -5.0690 1.00000
93 -5.0575 1.00000
94 -5.0560 1.00000
95 -5.0492 1.00000
96 -5.0441 1.00000
97 -5.0259 1.00000
98 -4.9362 1.00000
99 -4.9343 1.00000
100 -4.9325 1.00000
101 -4.8265 1.00000
102 -4.7502 1.00000
103 -4.7459 1.00000
104 -4.7347 1.00000
105 -4.7297 1.00000
106 -4.7276 1.00000
107 -4.7204 1.00000
108 -4.7110 1.00000
109 -4.5914 1.00000
110 -4.5864 1.00000
111 -4.5842 1.00000
112 -4.4735 1.00000
113 -4.4691 1.00000
114 -4.4628 1.00000
115 -4.3788 1.00000
116 -4.3677 1.00000
117 -4.3640 1.00000
118 -4.3592 1.00000
119 -4.3551 1.00000
120 -4.3516 1.00000
121 -4.3483 1.00000
122 -4.3445 1.00000
123 -4.3402 1.00000
124 -4.3370 1.00000
125 -4.3350 1.00000
126 -4.3221 1.00000
127 -4.1754 1.00000
128 -4.0974 1.00000
129 -4.0643 1.00000
130 -4.0595 1.00000
131 -4.0491 1.00000
132 -4.0301 1.00000
133 -4.0260 1.00000
134 -4.0243 1.00000
135 -4.0187 1.00000
136 -3.9939 1.00000
137 -3.9741 1.00000
138 -3.9632 1.00000
139 -3.9454 1.00000
140 -3.9002 1.00000
141 -3.8989 1.00000
142 -3.8888 1.00000
143 -3.8824 1.00000
144 -3.8764 1.00000
145 -3.8672 1.00000
146 -3.8026 1.00000
147 -3.7897 1.00000
148 -3.7858 1.00000
149 -3.7760 1.00000
150 -3.7746 1.00000
151 -3.7728 1.00000
152 -3.7693 1.00000
153 -3.7602 1.00000
154 -3.7499 1.00000
155 -3.7186 1.00000
156 -3.7117 1.00000
157 -3.7035 1.00000
158 -3.6981 1.00000
159 -3.6934 1.00000
160 -3.6725 1.00000
161 -3.6509 1.00000
162 -3.6339 1.00000
163 -3.6238 1.00000
164 -3.5888 1.00000
165 -3.5778 1.00000
166 -3.5700 1.00000
167 -3.5194 1.00000
168 -3.4970 1.00000
169 -3.4955 1.00000
170 -3.4927 1.00000
171 -3.4861 1.00000
172 -3.4820 1.00000
173 -3.4756 1.00000
174 -3.4747 1.00000
175 -3.4719 1.00000
176 -3.4557 1.00000
177 -3.4450 1.00000
178 -3.4352 1.00000
179 -3.4067 1.00000
180 -3.4008 1.00000
181 -3.3953 1.00000
182 -3.3897 1.00000
183 -3.3536 1.00000
184 -3.3455 1.00000
185 -3.3383 1.00000
186 -3.3183 1.00000
187 -3.3137 1.00000
188 -3.2891 1.00000
189 -3.2480 1.00000
190 -3.2231 1.00000
191 -3.1850 1.00000
192 -3.1735 1.00000
193 -3.1716 1.00000
194 -3.1647 1.00000
195 -3.1554 1.00000
196 -3.1124 1.00000
197 -3.0715 1.00000
198 -3.0572 1.00000
199 -3.0405 1.00000
200 -3.0395 1.00000
201 -3.0262 1.00000
202 -2.9946 1.00000
203 -2.9837 1.00000
204 -2.9748 1.00000
205 -2.9332 1.00000
206 -2.9121 1.00000
207 -2.8918 1.00000
208 -2.8714 1.00000
209 -2.8693 1.00000
210 -2.7729 1.00000
211 -2.7594 1.00000
212 -2.7485 1.00000
213 -2.5077 1.00000
214 -2.4983 1.00000
215 -2.4863 1.00000
216 -2.4238 1.00000
217 -2.4178 1.00000
218 -2.4110 1.00000
219 -2.4072 1.00000
220 -2.4052 1.00000
221 -2.4035 1.00000
222 -2.3808 1.00000
223 -2.3743 1.00000
224 -2.3658 1.00000
225 -2.3511 1.00000
226 -2.3209 1.00000
227 -2.3193 1.00000
228 -2.3029 1.00000
229 -2.2846 1.00000
230 -2.2654 1.00000
231 -2.2643 1.00000
232 -2.2545 1.00000
233 -2.2520 1.00000
234 -2.2445 1.00000
235 -2.2408 1.00000
236 -2.2296 1.00000
237 -2.2122 1.00000
238 -2.1964 1.00000
239 -2.1405 1.00000
240 -2.1353 1.00000
241 -2.1293 1.00000
242 -2.1262 1.00000
243 -2.1163 1.00000
244 -2.1136 1.00000
245 -2.0976 1.00000
246 -2.0680 1.00000
247 -2.0106 1.00000
248 -1.9925 1.00000
249 -1.9915 1.00000
250 -1.9857 1.00000
251 -1.9800 1.00000
252 -1.9668 1.00000
253 -1.9610 1.00000
254 -1.9561 1.00000
255 -1.9423 1.00000
256 -1.9340 1.00000
257 -1.9220 1.00000
258 -1.8941 1.00000
259 -1.8901 1.00000
260 -1.8860 1.00000
261 -1.8525 1.00000
262 -1.6648 1.00000
263 -1.6533 1.00000
264 -1.5853 1.00000
265 -1.5505 1.00000
266 -1.5398 1.00000
267 -1.5324 1.00000
268 -1.4903 1.00000
269 -1.4872 1.00000
270 -1.4825 1.00000
271 -1.4787 1.00000
272 -1.4776 1.00000
273 -1.4578 1.00000
274 -1.3807 1.00000
275 -1.3768 1.00000
276 -1.3627 1.00000
277 -1.2787 1.00000
278 -1.2756 1.00000
279 -1.2731 1.00000
280 -1.2689 1.00000
281 -1.2672 1.00000
282 -1.2645 1.00000
283 -1.2520 1.00000
284 -1.2412 1.00000
285 -1.2109 1.00000
286 -1.1452 1.00000
287 -1.1368 1.00000
288 -1.1213 1.00000
289 -1.1150 1.00000
290 -1.1121 1.00000
291 -1.1086 1.00000
292 -1.1070 1.00000
293 -1.1004 1.00000
294 -1.0970 1.00000
295 -1.0936 1.00000
296 -1.0867 1.00000
297 -1.0737 1.00000
298 -1.0713 1.00000
299 -1.0652 1.00000
300 -1.0581 1.00000
301 -1.0051 1.00000
302 -0.9981 1.00000
303 -0.9587 1.00000
304 -0.9025 1.00000
305 -0.8190 1.00000
306 -0.8132 1.00000
307 -0.8117 1.00000
308 -0.8046 1.00000
309 -0.7984 1.00000
310 -0.7875 1.00000
311 -0.7022 1.00000
312 -0.6995 1.00000
313 -0.6959 1.00000
314 -0.6282 1.00000
315 -0.6245 1.00000
316 -0.6218 1.00000
317 -0.6213 1.00000
318 -0.6153 1.00000
319 -0.6037 1.00000
320 -0.5916 1.00000
321 -0.5845 1.00000
322 -0.5783 1.00000
323 -0.5311 1.00000
324 -0.5226 1.00000
325 -0.5216 1.00000
326 -0.5189 1.00000
327 -0.5152 1.00000
328 -0.5149 1.00000
329 -0.4754 1.00000
330 -0.4714 1.00000
331 -0.4691 1.00000
332 -0.4653 1.00001
333 -0.4622 1.00001
334 -0.4604 1.00001
335 -0.4553 1.00002
336 -0.4522 1.00003
337 -0.4506 1.00004
338 -0.4439 1.00009
339 -0.4398 1.00014
340 -0.4270 1.00053
341 -0.4190 1.00111
342 -0.4023 1.00436
343 -0.3565 1.03529
344 -0.1824 -0.00365
345 -0.1795 -0.00290
346 -0.1749 -0.00199
347 -0.1713 -0.00147
348 -0.1652 -0.00085
349 -0.1591 -0.00048
350 -0.1284 -0.00002
351 -0.1241 -0.00001
352 -0.1213 -0.00001
353 0.1615 -0.00000
354 0.1640 -0.00000
355 0.1698 -0.00000
356 0.1716 -0.00000
357 0.1746 -0.00000
358 0.1775 -0.00000
359 0.3895 -0.00000
360 0.3936 -0.00000
361 0.3989 -0.00000
362 0.4013 -0.00000
363 0.4045 -0.00000
364 0.4065 -0.00000
365 0.5101 -0.00000
366 0.5232 -0.00000
367 0.5514 -0.00000
368 0.9251 -0.00000
369 0.9505 -0.00000
370 1.0276 -0.00000
371 1.4131 0.00000
372 1.4252 0.00000
373 1.4440 0.00000
374 1.4486 0.00000
375 1.4680 0.00000
376 1.5266 0.00000
377 2.4489 0.00000
378 2.4924 0.00000
379 2.5464 0.00000
380 2.5966 0.00000
381 2.6258 0.00000
382 2.6947 0.00000
383 3.0044 0.00000
384 3.0122 0.00000
385 3.0191 0.00000
386 3.2907 0.00000
387 3.4810 0.00000
388 3.4916 0.00000
389 3.5064 0.00000
390 3.6815 0.00000
391 3.7160 0.00000
392 3.7264 0.00000
393 3.7458 0.00000
394 3.7690 0.00000
395 3.8114 0.00000
396 3.9476 0.00000
397 3.9596 0.00000
398 3.9900 0.00000
399 4.3527 0.00000
400 4.3565 0.00000
401 4.3850 0.00000
402 4.6033 0.00000
403 4.6166 0.00000
404 4.6618 0.00000
405 4.6717 0.00000
406 5.0574 0.00000
407 5.1533 0.00000
408 5.2657 0.00000
409 5.3179 0.00000
410 5.3717 0.00000
411 5.4338 0.00000
412 5.5570 0.00000
413 5.6816 0.00000
414 5.7221 0.00000
415 5.7401 0.00000
416 5.7732 0.00000
417 5.7865 0.00000
418 5.8110 0.00000
419 5.9024 0.00000
420 5.9447 0.00000
421 5.9699 0.00000
422 6.1193 0.00000
423 6.1963 0.00000
424 6.2301 0.00000
425 6.3167 0.00000
426 6.3289 0.00000
427 6.3432 0.00000
428 6.3800 0.00000
429 6.4017 0.00000
430 6.4247 0.00000
431 6.4497 0.00000
432 6.5191 0.00000
433 6.5478 0.00000
434 6.5685 0.00000
435 6.5883 0.00000
436 6.6322 0.00000
437 6.7497 0.00000
438 6.7970 0.00000
439 6.8526 0.00000
440 6.9226 0.00000
441 6.9409 0.00000
442 6.9664 0.00000
443 7.2304 0.00000
444 7.3059 0.00000
445 7.4328 0.00000
446 7.4657 0.00000
447 7.5146 0.00000
448 7.5915 0.00000
Fermi energy: -0.2935744444
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9692 1.00000
3 -20.8116 1.00000
4 -20.4788 1.00000
5 -12.3652 1.00000
6 -9.8956 1.00000
7 -9.8068 1.00000
8 -8.6495 1.00000
9 -8.5291 1.00000
10 -8.0546 1.00000
11 -8.0505 1.00000
12 -8.0493 1.00000
13 -8.0480 1.00000
14 -8.0464 1.00000
15 -8.0423 1.00000
16 -7.4346 1.00000
17 -7.3702 1.00000
18 -7.1390 1.00000
19 -7.1204 1.00000
20 -7.1174 1.00000
21 -7.1041 1.00000
22 -6.9829 1.00000
23 -6.9771 1.00000
24 -6.9767 1.00000
25 -6.9720 1.00000
26 -6.9611 1.00000
27 -6.9584 1.00000
28 -6.9574 1.00000
29 -6.9543 1.00000
30 -6.9379 1.00000
31 -6.7805 1.00000
32 -6.5171 1.00000
33 -6.5147 1.00000
34 -6.5139 1.00000
35 -6.3637 1.00000
36 -6.2491 1.00000
37 -6.2151 1.00000
38 -6.2138 1.00000
39 -6.2113 1.00000
40 -6.2103 1.00000
41 -6.2077 1.00000
42 -6.2063 1.00000
43 -6.2038 1.00000
44 -6.2022 1.00000
45 -6.2017 1.00000
46 -6.2003 1.00000
47 -6.1971 1.00000
48 -6.1966 1.00000
49 -6.1937 1.00000
50 -6.1920 1.00000
51 -6.1153 1.00000
52 -6.1087 1.00000
53 -6.1071 1.00000
54 -6.0502 1.00000
55 -6.0482 1.00000
56 -6.0448 1.00000
57 -6.0425 1.00000
58 -6.0400 1.00000
59 -6.0382 1.00000
60 -5.9077 1.00000
61 -5.8563 1.00000
62 -5.8523 1.00000
63 -5.8497 1.00000
64 -5.8462 1.00000
65 -5.8409 1.00000
66 -5.7298 1.00000
67 -5.7276 1.00000
68 -5.7244 1.00000
69 -5.7223 1.00000
70 -5.7183 1.00000
71 -5.7180 1.00000
72 -5.5145 1.00000
73 -5.3797 1.00000
74 -5.3772 1.00000
75 -5.3743 1.00000
76 -5.3737 1.00000
77 -5.3719 1.00000
78 -5.3571 1.00000
79 -5.2842 1.00000
80 -5.2802 1.00000
81 -5.2468 1.00000
82 -5.2270 1.00000
83 -5.2202 1.00000
84 -5.2133 1.00000
85 -5.2116 1.00000
86 -5.2097 1.00000
87 -5.2007 1.00000
88 -5.1766 1.00000
89 -5.1727 1.00000
90 -5.1712 1.00000
91 -5.1699 1.00000
92 -5.1684 1.00000
93 -5.1550 1.00000
94 -4.7780 1.00000
95 -4.7746 1.00000
96 -4.7684 1.00000
97 -4.7595 1.00000
98 -4.7580 1.00000
99 -4.7550 1.00000
100 -4.7126 1.00000
101 -4.7122 1.00000
102 -4.7074 1.00000
103 -4.7049 1.00000
104 -4.7038 1.00000
105 -4.7003 1.00000
106 -4.7001 1.00000
107 -4.6986 1.00000
108 -4.6977 1.00000
109 -4.6963 1.00000
110 -4.6911 1.00000
111 -4.6741 1.00000
112 -4.5783 1.00000
113 -4.5730 1.00000
114 -4.5698 1.00000
115 -4.5673 1.00000
116 -4.5668 1.00000
117 -4.5633 1.00000
118 -4.3229 1.00000
119 -4.3034 1.00000
120 -4.2867 1.00000
121 -4.2836 1.00000
122 -4.2768 1.00000
123 -4.2717 1.00000
124 -4.2689 1.00000
125 -4.2648 1.00000
126 -4.2618 1.00000
127 -4.2006 1.00000
128 -4.1977 1.00000
129 -4.1898 1.00000
130 -4.1620 1.00000
131 -4.1522 1.00000
132 -4.1311 1.00000
133 -4.1201 1.00000
134 -4.1187 1.00000
135 -4.1150 1.00000
136 -4.1139 1.00000
137 -4.0979 1.00000
138 -4.0231 1.00000
139 -3.9777 1.00000
140 -3.9750 1.00000
141 -3.9735 1.00000
142 -3.9721 1.00000
143 -3.9690 1.00000
144 -3.9609 1.00000
145 -3.9561 1.00000
146 -3.9553 1.00000
147 -3.9400 1.00000
148 -3.8445 1.00000
149 -3.8422 1.00000
150 -3.7500 1.00000
151 -3.7457 1.00000
152 -3.7411 1.00000
153 -3.7390 1.00000
154 -3.7377 1.00000
155 -3.7319 1.00000
156 -3.6509 1.00000
157 -3.6458 1.00000
158 -3.6393 1.00000
159 -3.5186 1.00000
160 -3.4915 1.00000
161 -3.4898 1.00000
162 -3.4857 1.00000
163 -3.4837 1.00000
164 -3.4809 1.00000
165 -3.4760 1.00000
166 -3.3964 1.00000
167 -3.3848 1.00000
168 -3.3840 1.00000
169 -3.3745 1.00000
170 -3.3735 1.00000
171 -3.3648 1.00000
172 -3.3647 1.00000
173 -3.3379 1.00000
174 -3.3233 1.00000
175 -3.3108 1.00000
176 -3.3077 1.00000
177 -3.2968 1.00000
178 -3.2951 1.00000
179 -3.2942 1.00000
180 -3.2914 1.00000
181 -3.2894 1.00000
182 -3.2874 1.00000
183 -3.2863 1.00000
184 -3.2817 1.00000
185 -3.2805 1.00000
186 -3.2784 1.00000
187 -3.2752 1.00000
188 -3.2721 1.00000
189 -3.2685 1.00000
190 -3.2649 1.00000
191 -3.2625 1.00000
192 -3.2598 1.00000
193 -3.2370 1.00000
194 -3.1861 1.00000
195 -3.1615 1.00000
196 -3.1528 1.00000
197 -3.1475 1.00000
198 -3.1445 1.00000
199 -3.1354 1.00000
200 -3.1231 1.00000
201 -3.1112 1.00000
202 -3.0935 1.00000
203 -3.0828 1.00000
204 -3.0795 1.00000
205 -3.0755 1.00000
206 -3.0590 1.00000
207 -3.0259 1.00000
208 -2.9976 1.00000
209 -2.9936 1.00000
210 -2.9835 1.00000
211 -2.9756 1.00000
212 -2.9670 1.00000
213 -2.9602 1.00000
214 -2.9583 1.00000
215 -2.9374 1.00000
216 -2.9199 1.00000
217 -2.7448 1.00000
218 -2.5865 1.00000
219 -2.5853 1.00000
220 -2.5802 1.00000
221 -2.5760 1.00000
222 -2.5746 1.00000
223 -2.5721 1.00000
224 -2.5246 1.00000
225 -2.5242 1.00000
226 -2.5175 1.00000
227 -2.5154 1.00000
228 -2.5146 1.00000
229 -2.5076 1.00000
230 -2.4628 1.00000
231 -2.4568 1.00000
232 -2.4517 1.00000
233 -2.4016 1.00000
234 -2.3866 1.00000
235 -2.3829 1.00000
236 -2.3158 1.00000
237 -2.3114 1.00000
238 -2.3097 1.00000
239 -2.3060 1.00000
240 -2.3042 1.00000
241 -2.3000 1.00000
242 -2.2668 1.00000
243 -2.2286 1.00000
244 -2.2218 1.00000
245 -2.2199 1.00000
246 -2.2101 1.00000
247 -2.1410 1.00000
248 -2.0317 1.00000
249 -1.9409 1.00000
250 -1.9282 1.00000
251 -1.9262 1.00000
252 -1.9199 1.00000
253 -1.9191 1.00000
254 -1.9165 1.00000
255 -1.8814 1.00000
256 -1.8605 1.00000
257 -1.8491 1.00000
258 -1.8446 1.00000
259 -1.8379 1.00000
260 -1.8358 1.00000
261 -1.8342 1.00000
262 -1.8314 1.00000
263 -1.8085 1.00000
264 -1.8061 1.00000
265 -1.8025 1.00000
266 -1.8011 1.00000
267 -1.7995 1.00000
268 -1.7918 1.00000
269 -1.6358 1.00000
270 -1.6305 1.00000
271 -1.6270 1.00000
272 -1.6240 1.00000
273 -1.6192 1.00000
274 -1.6160 1.00000
275 -1.5732 1.00000
276 -1.5662 1.00000
277 -1.5588 1.00000
278 -1.5574 1.00000
279 -1.5484 1.00000
280 -1.5208 1.00000
281 -1.5149 1.00000
282 -1.5099 1.00000
283 -1.5056 1.00000
284 -1.5010 1.00000
285 -1.4915 1.00000
286 -1.4817 1.00000
287 -1.4701 1.00000
288 -1.3749 1.00000
289 -1.3549 1.00000
290 -1.3527 1.00000
291 -1.3485 1.00000
292 -1.3440 1.00000
293 -1.3388 1.00000
294 -1.3332 1.00000
295 -1.2385 1.00000
296 -1.2349 1.00000
297 -1.2307 1.00000
298 -1.0631 1.00000
299 -1.0479 1.00000
300 -1.0319 1.00000
301 -0.8341 1.00000
302 -0.8284 1.00000
303 -0.8265 1.00000
304 -0.8250 1.00000
305 -0.8218 1.00000
306 -0.8206 1.00000
307 -0.7613 1.00000
308 -0.7574 1.00000
309 -0.6848 1.00000
310 -0.6386 1.00000
311 -0.6355 1.00000
312 -0.6274 1.00000
313 -0.6244 1.00000
314 -0.6115 1.00000
315 -0.5738 1.00000
316 -0.5129 1.00000
317 -0.5043 1.00000
318 -0.4766 1.00000
319 -0.4265 1.00055
320 -0.4242 1.00069
321 -0.4224 1.00081
322 -0.3210 0.89541
323 -0.3059 0.70150
324 -0.2626 0.07163
325 -0.2613 0.06089
326 -0.2577 0.03390
327 -0.2553 0.01946
328 -0.2539 0.01145
329 -0.2513 -0.00067
330 -0.2478 -0.01400
331 -0.2457 -0.02020
332 -0.2450 -0.02190
333 -0.2390 -0.03216
334 -0.2369 -0.03400
335 -0.2287 -0.03473
336 -0.1920 -0.00720
337 -0.1908 -0.00664
338 -0.1872 -0.00516
339 -0.0552 -0.00000
340 -0.0390 -0.00000
341 -0.0233 -0.00000
342 -0.0203 -0.00000
343 -0.0133 -0.00000
344 -0.0127 -0.00000
345 -0.0103 -0.00000
346 -0.0022 -0.00000
347 0.0039 -0.00000
348 0.0066 -0.00000
349 0.0108 -0.00000
350 0.0117 -0.00000
351 0.0157 -0.00000
352 0.0180 -0.00000
353 0.0919 -0.00000
354 0.2926 -0.00000
355 0.2948 -0.00000
356 0.2965 -0.00000
357 0.3201 -0.00000
358 0.3205 -0.00000
359 0.3222 -0.00000
360 0.3799 -0.00000
361 0.6506 -0.00000
362 0.6639 -0.00000
363 0.6892 -0.00000
364 1.7743 0.00000
365 1.7762 0.00000
366 1.7771 0.00000
367 1.7776 0.00000
368 1.7786 0.00000
369 1.7799 0.00000
370 2.0129 0.00000
371 2.0388 0.00000
372 2.0784 0.00000
373 2.0892 0.00000
374 2.0978 0.00000
375 2.1018 0.00000
376 2.1156 0.00000
377 2.1386 0.00000
378 2.2079 0.00000
379 2.2974 0.00000
380 2.3059 0.00000
381 2.3120 0.00000
382 2.3165 0.00000
383 2.3205 0.00000
384 2.3704 0.00000
385 2.4403 0.00000
386 2.4460 0.00000
387 2.4561 0.00000
388 2.7791 0.00000
389 2.7853 0.00000
390 2.7985 0.00000
391 3.2181 0.00000
392 3.3927 0.00000
393 3.4104 0.00000
394 3.4312 0.00000
395 3.4506 0.00000
396 3.4826 0.00000
397 3.5693 0.00000
398 4.2403 0.00000
399 4.3835 0.00000
400 4.4001 0.00000
401 4.4162 0.00000
402 4.4700 0.00000
403 4.4721 0.00000
404 4.6963 0.00000
405 4.8854 0.00000
406 5.1844 0.00000
407 5.1998 0.00000
408 5.2386 0.00000
409 5.2763 0.00000
410 5.3003 0.00000
411 5.3286 0.00000
412 5.3380 0.00000
413 5.6453 0.00000
414 5.6674 0.00000
415 5.7239 0.00000
416 5.7389 0.00000
417 5.7977 0.00000
418 5.8344 0.00000
419 5.8617 0.00000
420 5.8842 0.00000
421 6.1037 0.00000
422 6.1309 0.00000
423 6.2416 0.00000
424 6.2919 0.00000
425 6.3192 0.00000
426 6.3638 0.00000
427 6.3913 0.00000
428 6.4299 0.00000
429 6.4743 0.00000
430 6.5440 0.00000
431 6.7658 0.00000
432 6.8579 0.00000
433 6.8858 0.00000
434 6.9065 0.00000
435 6.9282 0.00000
436 7.0010 0.00000
437 7.0707 0.00000
438 7.1107 0.00000
439 7.2743 0.00000
440 7.3345 0.00000
441 7.3597 0.00000
442 7.4142 0.00000
443 7.4349 0.00000
444 7.4439 0.00000
445 7.4928 0.00000
446 7.5626 0.00000
447 7.6026 0.00000
448 8.7311 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9692 1.00000
3 -20.8115 1.00000
4 -20.4787 1.00000
5 -12.3651 1.00000
6 -9.8162 1.00000
7 -9.6427 1.00000
8 -8.9657 1.00000
9 -8.6493 1.00000
10 -8.3550 1.00000
11 -8.3534 1.00000
12 -8.2894 1.00000
13 -7.6537 1.00000
14 -7.4662 1.00000
15 -7.4632 1.00000
16 -7.3366 1.00000
17 -7.2293 1.00000
18 -7.1439 1.00000
19 -7.1340 1.00000
20 -7.1281 1.00000
21 -7.1210 1.00000
22 -7.0481 1.00000
23 -6.9499 1.00000
24 -6.9452 1.00000
25 -6.8934 1.00000
26 -6.7935 1.00000
27 -6.7910 1.00000
28 -6.7876 1.00000
29 -6.7544 1.00000
30 -6.7249 1.00000
31 -6.7224 1.00000
32 -6.6238 1.00000
33 -6.6179 1.00000
34 -6.5870 1.00000
35 -6.5096 1.00000
36 -6.5077 1.00000
37 -6.4990 1.00000
38 -6.4030 1.00000
39 -6.3931 1.00000
40 -6.3896 1.00000
41 -6.3690 1.00000
42 -6.3611 1.00000
43 -6.3546 1.00000
44 -6.2559 1.00000
45 -6.2495 1.00000
46 -6.2421 1.00000
47 -6.2059 1.00000
48 -6.1524 1.00000
49 -6.1439 1.00000
50 -6.0791 1.00000
51 -6.0767 1.00000
52 -6.0555 1.00000
53 -6.0493 1.00000
54 -6.0317 1.00000
55 -6.0268 1.00000
56 -6.0204 1.00000
57 -6.0038 1.00000
58 -5.9898 1.00000
59 -5.9859 1.00000
60 -5.9832 1.00000
61 -5.9755 1.00000
62 -5.9727 1.00000
63 -5.9681 1.00000
64 -5.8941 1.00000
65 -5.8918 1.00000
66 -5.8210 1.00000
67 -5.8171 1.00000
68 -5.7709 1.00000
69 -5.7334 1.00000
70 -5.7209 1.00000
71 -5.6504 1.00000
72 -5.6410 1.00000
73 -5.6318 1.00000
74 -5.6283 1.00000
75 -5.5628 1.00000
76 -5.5599 1.00000
77 -5.5021 1.00000
78 -5.4403 1.00000
79 -5.4240 1.00000
80 -5.3292 1.00000
81 -5.3182 1.00000
82 -5.2622 1.00000
83 -5.2594 1.00000
84 -5.2145 1.00000
85 -5.2019 1.00000
86 -5.1813 1.00000
87 -5.1126 1.00000
88 -5.1053 1.00000
89 -5.0884 1.00000
90 -5.0820 1.00000
91 -5.0467 1.00000
92 -5.0395 1.00000
93 -5.0206 1.00000
94 -5.0043 1.00000
95 -4.9771 1.00000
96 -4.9207 1.00000
97 -4.9164 1.00000
98 -4.8610 1.00000
99 -4.8548 1.00000
100 -4.8156 1.00000
101 -4.8101 1.00000
102 -4.7880 1.00000
103 -4.7830 1.00000
104 -4.7755 1.00000
105 -4.7411 1.00000
106 -4.7377 1.00000
107 -4.6640 1.00000
108 -4.6582 1.00000
109 -4.6325 1.00000
110 -4.6175 1.00000
111 -4.5962 1.00000
112 -4.5901 1.00000
113 -4.5425 1.00000
114 -4.5413 1.00000
115 -4.5066 1.00000
116 -4.4099 1.00000
117 -4.4046 1.00000
118 -4.3953 1.00000
119 -4.3661 1.00000
120 -4.3594 1.00000
121 -4.3043 1.00000
122 -4.2935 1.00000
123 -4.2268 1.00000
124 -4.2145 1.00000
125 -4.2026 1.00000
126 -4.1970 1.00000
127 -4.1771 1.00000
128 -4.1663 1.00000
129 -4.1316 1.00000
130 -4.1078 1.00000
131 -4.0974 1.00000
132 -4.0917 1.00000
133 -4.0889 1.00000
134 -4.0755 1.00000
135 -4.0443 1.00000
136 -4.0284 1.00000
137 -4.0224 1.00000
138 -4.0078 1.00000
139 -3.9886 1.00000
140 -3.9774 1.00000
141 -3.9688 1.00000
142 -3.9620 1.00000
143 -3.9293 1.00000
144 -3.9035 1.00000
145 -3.8839 1.00000
146 -3.8078 1.00000
147 -3.8040 1.00000
148 -3.7946 1.00000
149 -3.7892 1.00000
150 -3.7820 1.00000
151 -3.7740 1.00000
152 -3.7519 1.00000
153 -3.7218 1.00000
154 -3.7036 1.00000
155 -3.6913 1.00000
156 -3.6690 1.00000
157 -3.6621 1.00000
158 -3.6377 1.00000
159 -3.6267 1.00000
160 -3.5990 1.00000
161 -3.5854 1.00000
162 -3.5809 1.00000
163 -3.5790 1.00000
164 -3.5736 1.00000
165 -3.5660 1.00000
166 -3.5368 1.00000
167 -3.5293 1.00000
168 -3.5199 1.00000
169 -3.4799 1.00000
170 -3.4663 1.00000
171 -3.4589 1.00000
172 -3.4492 1.00000
173 -3.4342 1.00000
174 -3.4196 1.00000
175 -3.4158 1.00000
176 -3.4031 1.00000
177 -3.3944 1.00000
178 -3.3805 1.00000
179 -3.3794 1.00000
180 -3.3619 1.00000
181 -3.3261 1.00000
182 -3.3104 1.00000
183 -3.2984 1.00000
184 -3.2788 1.00000
185 -3.2680 1.00000
186 -3.2604 1.00000
187 -3.2513 1.00000
188 -3.2458 1.00000
189 -3.2270 1.00000
190 -3.2236 1.00000
191 -3.2180 1.00000
192 -3.2133 1.00000
193 -3.2075 1.00000
194 -3.1877 1.00000
195 -3.1855 1.00000
196 -3.1712 1.00000
197 -3.1341 1.00000
198 -3.1166 1.00000
199 -3.0722 1.00000
200 -3.0408 1.00000
201 -3.0183 1.00000
202 -2.9829 1.00000
203 -2.9680 1.00000
204 -2.9315 1.00000
205 -2.9213 1.00000
206 -2.9116 1.00000
207 -2.9031 1.00000
208 -2.8882 1.00000
209 -2.8572 1.00000
210 -2.8053 1.00000
211 -2.8010 1.00000
212 -2.7962 1.00000
213 -2.7906 1.00000
214 -2.7722 1.00000
215 -2.6445 1.00000
216 -2.6385 1.00000
217 -2.6295 1.00000
218 -2.6238 1.00000
219 -2.6059 1.00000
220 -2.5823 1.00000
221 -2.4767 1.00000
222 -2.4660 1.00000
223 -2.4635 1.00000
224 -2.4615 1.00000
225 -2.4569 1.00000
226 -2.4515 1.00000
227 -2.4484 1.00000
228 -2.4419 1.00000
229 -2.4262 1.00000
230 -2.4239 1.00000
231 -2.4146 1.00000
232 -2.3839 1.00000
233 -2.3657 1.00000
234 -2.3604 1.00000
235 -2.3451 1.00000
236 -2.3410 1.00000
237 -2.2637 1.00000
238 -2.2570 1.00000
239 -2.2420 1.00000
240 -2.2370 1.00000
241 -2.2107 1.00000
242 -2.1984 1.00000
243 -2.1879 1.00000
244 -2.1374 1.00000
245 -2.0866 1.00000
246 -2.0734 1.00000
247 -2.0491 1.00000
248 -2.0189 1.00000
249 -2.0098 1.00000
250 -1.9989 1.00000
251 -1.9824 1.00000
252 -1.9736 1.00000
253 -1.8944 1.00000
254 -1.8847 1.00000
255 -1.8683 1.00000
256 -1.8379 1.00000
257 -1.7952 1.00000
258 -1.7911 1.00000
259 -1.7054 1.00000
260 -1.6893 1.00000
261 -1.6865 1.00000
262 -1.6624 1.00000
263 -1.6583 1.00000
264 -1.6442 1.00000
265 -1.6421 1.00000
266 -1.5964 1.00000
267 -1.5843 1.00000
268 -1.5157 1.00000
269 -1.5008 1.00000
270 -1.4816 1.00000
271 -1.4753 1.00000
272 -1.4742 1.00000
273 -1.4598 1.00000
274 -1.4277 1.00000
275 -1.4169 1.00000
276 -1.4010 1.00000
277 -1.3960 1.00000
278 -1.3926 1.00000
279 -1.3883 1.00000
280 -1.3792 1.00000
281 -1.3575 1.00000
282 -1.3497 1.00000
283 -1.3405 1.00000
284 -1.3082 1.00000
285 -1.2946 1.00000
286 -1.2710 1.00000
287 -1.2617 1.00000
288 -1.2387 1.00000
289 -1.2295 1.00000
290 -1.1895 1.00000
291 -1.1850 1.00000
292 -1.1448 1.00000
293 -1.1259 1.00000
294 -1.1247 1.00000
295 -1.1223 1.00000
296 -1.1114 1.00000
297 -1.0872 1.00000
298 -0.9646 1.00000
299 -0.9595 1.00000
300 -0.9274 1.00000
301 -0.9101 1.00000
302 -0.9031 1.00000
303 -0.8966 1.00000
304 -0.8734 1.00000
305 -0.8496 1.00000
306 -0.8393 1.00000
307 -0.7933 1.00000
308 -0.7842 1.00000
309 -0.7666 1.00000
310 -0.7341 1.00000
311 -0.7217 1.00000
312 -0.7186 1.00000
313 -0.7131 1.00000
314 -0.6691 1.00000
315 -0.6575 1.00000
316 -0.6532 1.00000
317 -0.6114 1.00000
318 -0.6072 1.00000
319 -0.5971 1.00000
320 -0.5911 1.00000
321 -0.5409 1.00000
322 -0.5340 1.00000
323 -0.5039 1.00000
324 -0.5013 1.00000
325 -0.4816 1.00000
326 -0.4778 1.00000
327 -0.4745 1.00000
328 -0.4589 1.00002
329 -0.4574 1.00002
330 -0.4269 1.00053
331 -0.4215 1.00089
332 -0.4120 1.00204
333 -0.4098 1.00244
334 -0.4059 1.00334
335 -0.3935 1.00804
336 -0.3836 1.01443
337 -0.3039 0.67113
338 -0.2855 0.36452
339 -0.2807 0.28998
340 -0.2771 0.23738
341 -0.2273 -0.03412
342 -0.2232 -0.03150
343 -0.2168 -0.02605
344 -0.2105 -0.02026
345 -0.2071 -0.01725
346 -0.2040 -0.01474
347 -0.1781 -0.00259
348 -0.1752 -0.00204
349 -0.0505 -0.00000
350 -0.0292 -0.00000
351 -0.0146 -0.00000
352 0.0100 -0.00000
353 0.0134 -0.00000
354 0.0406 -0.00000
355 0.0461 -0.00000
356 0.0565 -0.00000
357 0.2479 -0.00000
358 0.3629 -0.00000
359 0.3851 -0.00000
360 0.3861 -0.00000
361 0.4886 -0.00000
362 0.5119 -0.00000
363 0.5670 -0.00000
364 0.5729 -0.00000
365 0.6242 -0.00000
366 1.1965 0.00000
367 1.3204 0.00000
368 1.3282 0.00000
369 1.4176 0.00000
370 1.4913 0.00000
371 1.5931 0.00000
372 1.6213 0.00000
373 1.6932 0.00000
374 1.6952 0.00000
375 1.8094 0.00000
376 1.8431 0.00000
377 2.0144 0.00000
378 2.0312 0.00000
379 2.1962 0.00000
380 2.2144 0.00000
381 2.6482 0.00000
382 2.6708 0.00000
383 2.7039 0.00000
384 2.7356 0.00000
385 2.9044 0.00000
386 2.9639 0.00000
387 3.2199 0.00000
388 3.2375 0.00000
389 3.2447 0.00000
390 3.2869 0.00000
391 3.4036 0.00000
392 3.7017 0.00000
393 3.7298 0.00000
394 3.8693 0.00000
395 3.9399 0.00000
396 3.9828 0.00000
397 4.0197 0.00000
398 4.0291 0.00000
399 4.1647 0.00000
400 4.1841 0.00000
401 4.5993 0.00000
402 4.9663 0.00000
403 4.9708 0.00000
404 5.0417 0.00000
405 5.1241 0.00000
406 5.1478 0.00000
407 5.2593 0.00000
408 5.3185 0.00000
409 5.3649 0.00000
410 5.3939 0.00000
411 5.4291 0.00000
412 5.5056 0.00000
413 5.6312 0.00000
414 5.6649 0.00000
415 5.7507 0.00000
416 5.8149 0.00000
417 5.8472 0.00000
418 5.8708 0.00000
419 5.8999 0.00000
420 5.9043 0.00000
421 5.9157 0.00000
422 5.9259 0.00000
423 5.9822 0.00000
424 6.0043 0.00000
425 6.0277 0.00000
426 6.0839 0.00000
427 6.2328 0.00000
428 6.2918 0.00000
429 6.4116 0.00000
430 6.5213 0.00000
431 6.5451 0.00000
432 6.5721 0.00000
433 6.6411 0.00000
434 6.6664 0.00000
435 6.6860 0.00000
436 6.7038 0.00000
437 6.7362 0.00000
438 6.7523 0.00000
439 6.7880 0.00000
440 6.8632 0.00000
441 6.8816 0.00000
442 6.9438 0.00000
443 6.9696 0.00000
444 7.0845 0.00000
445 7.1327 0.00000
446 7.2044 0.00000
447 7.3024 0.00000
448 7.3798 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9693 1.00000
3 -20.8115 1.00000
4 -20.4787 1.00000
5 -12.3652 1.00000
6 -9.8161 1.00000
7 -9.6427 1.00000
8 -8.9653 1.00000
9 -8.6497 1.00000
10 -8.3556 1.00000
11 -8.3529 1.00000
12 -8.2896 1.00000
13 -7.6533 1.00000
14 -7.4660 1.00000
15 -7.4639 1.00000
16 -7.3354 1.00000
17 -7.2318 1.00000
18 -7.1446 1.00000
19 -7.1330 1.00000
20 -7.1271 1.00000
21 -7.1234 1.00000
22 -7.0424 1.00000
23 -6.9499 1.00000
24 -6.9477 1.00000
25 -6.8931 1.00000
26 -6.7963 1.00000
27 -6.7910 1.00000
28 -6.7835 1.00000
29 -6.7536 1.00000
30 -6.7250 1.00000
31 -6.7234 1.00000
32 -6.6259 1.00000
33 -6.6172 1.00000
34 -6.5859 1.00000
35 -6.5091 1.00000
36 -6.5076 1.00000
37 -6.4985 1.00000
38 -6.4054 1.00000
39 -6.3903 1.00000
40 -6.3893 1.00000
41 -6.3668 1.00000
42 -6.3610 1.00000
43 -6.3566 1.00000
44 -6.2556 1.00000
45 -6.2495 1.00000
46 -6.2358 1.00000
47 -6.1967 1.00000
48 -6.1600 1.00000
49 -6.1442 1.00000
50 -6.0840 1.00000
51 -6.0786 1.00000
52 -6.0626 1.00000
53 -6.0509 1.00000
54 -6.0362 1.00000
55 -6.0267 1.00000
56 -6.0110 1.00000
57 -6.0016 1.00000
58 -5.9920 1.00000
59 -5.9879 1.00000
60 -5.9846 1.00000
61 -5.9748 1.00000
62 -5.9723 1.00000
63 -5.9689 1.00000
64 -5.9015 1.00000
65 -5.8920 1.00000
66 -5.8217 1.00000
67 -5.8186 1.00000
68 -5.7602 1.00000
69 -5.7409 1.00000
70 -5.7203 1.00000
71 -5.6547 1.00000
72 -5.6415 1.00000
73 -5.6330 1.00000
74 -5.6299 1.00000
75 -5.5644 1.00000
76 -5.5593 1.00000
77 -5.5115 1.00000
78 -5.4414 1.00000
79 -5.4137 1.00000
80 -5.3245 1.00000
81 -5.3113 1.00000
82 -5.2610 1.00000
83 -5.2578 1.00000
84 -5.2126 1.00000
85 -5.2100 1.00000
86 -5.1777 1.00000
87 -5.1125 1.00000
88 -5.1059 1.00000
89 -5.0857 1.00000
90 -5.0796 1.00000
91 -5.0427 1.00000
92 -5.0394 1.00000
93 -5.0191 1.00000
94 -5.0120 1.00000
95 -4.9736 1.00000
96 -4.9194 1.00000
97 -4.9152 1.00000
98 -4.8603 1.00000
99 -4.8542 1.00000
100 -4.8144 1.00000
101 -4.8111 1.00000
102 -4.7900 1.00000
103 -4.7786 1.00000
104 -4.7770 1.00000
105 -4.7394 1.00000
106 -4.7368 1.00000
107 -4.6634 1.00000
108 -4.6580 1.00000
109 -4.6266 1.00000
110 -4.6244 1.00000
111 -4.5960 1.00000
112 -4.5865 1.00000
113 -4.5436 1.00000
114 -4.5399 1.00000
115 -4.5081 1.00000
116 -4.4078 1.00000
117 -4.4044 1.00000
118 -4.4006 1.00000
119 -4.3657 1.00000
120 -4.3620 1.00000
121 -4.3040 1.00000
122 -4.2909 1.00000
123 -4.2303 1.00000
124 -4.2098 1.00000
125 -4.2051 1.00000
126 -4.2030 1.00000
127 -4.1841 1.00000
128 -4.1684 1.00000
129 -4.1254 1.00000
130 -4.1114 1.00000
131 -4.1006 1.00000
132 -4.0919 1.00000
133 -4.0900 1.00000
134 -4.0703 1.00000
135 -4.0461 1.00000
136 -4.0383 1.00000
137 -4.0201 1.00000
138 -4.0117 1.00000
139 -3.9819 1.00000
140 -3.9718 1.00000
141 -3.9666 1.00000
142 -3.9580 1.00000
143 -3.9282 1.00000
144 -3.9048 1.00000
145 -3.8846 1.00000
146 -3.8092 1.00000
147 -3.8029 1.00000
148 -3.7941 1.00000
149 -3.7899 1.00000
150 -3.7836 1.00000
151 -3.7747 1.00000
152 -3.7511 1.00000
153 -3.7293 1.00000
154 -3.7032 1.00000
155 -3.6937 1.00000
156 -3.6637 1.00000
157 -3.6600 1.00000
158 -3.6371 1.00000
159 -3.6288 1.00000
160 -3.5937 1.00000
161 -3.5831 1.00000
162 -3.5811 1.00000
163 -3.5781 1.00000
164 -3.5679 1.00000
165 -3.5640 1.00000
166 -3.5319 1.00000
167 -3.5225 1.00000
168 -3.5194 1.00000
169 -3.4840 1.00000
170 -3.4658 1.00000
171 -3.4559 1.00000
172 -3.4480 1.00000
173 -3.4251 1.00000
174 -3.4178 1.00000
175 -3.4158 1.00000
176 -3.3977 1.00000
177 -3.3913 1.00000
178 -3.3810 1.00000
179 -3.3762 1.00000
180 -3.3618 1.00000
181 -3.3325 1.00000
182 -3.3034 1.00000
183 -3.2957 1.00000
184 -3.2785 1.00000
185 -3.2724 1.00000
186 -3.2606 1.00000
187 -3.2515 1.00000
188 -3.2413 1.00000
189 -3.2338 1.00000
190 -3.2253 1.00000
191 -3.2205 1.00000
192 -3.2188 1.00000
193 -3.2048 1.00000
194 -3.1938 1.00000
195 -3.1846 1.00000
196 -3.1774 1.00000
197 -3.1473 1.00000
198 -3.1177 1.00000
199 -3.0796 1.00000
200 -3.0303 1.00000
201 -3.0138 1.00000
202 -2.9975 1.00000
203 -2.9716 1.00000
204 -2.9283 1.00000
205 -2.9209 1.00000
206 -2.9109 1.00000
207 -2.9055 1.00000
208 -2.8860 1.00000
209 -2.8645 1.00000
210 -2.8067 1.00000
211 -2.8021 1.00000
212 -2.7978 1.00000
213 -2.7905 1.00000
214 -2.7562 1.00000
215 -2.6475 1.00000
216 -2.6365 1.00000
217 -2.6292 1.00000
218 -2.6222 1.00000
219 -2.6188 1.00000
220 -2.5805 1.00000
221 -2.4797 1.00000
222 -2.4679 1.00000
223 -2.4653 1.00000
224 -2.4602 1.00000
225 -2.4561 1.00000
226 -2.4542 1.00000
227 -2.4451 1.00000
228 -2.4428 1.00000
229 -2.4377 1.00000
230 -2.4226 1.00000
231 -2.4022 1.00000
232 -2.3834 1.00000
233 -2.3749 1.00000
234 -2.3576 1.00000
235 -2.3476 1.00000
236 -2.3330 1.00000
237 -2.2581 1.00000
238 -2.2523 1.00000
239 -2.2469 1.00000
240 -2.2440 1.00000
241 -2.2239 1.00000
242 -2.1966 1.00000
243 -2.1794 1.00000
244 -2.1304 1.00000
245 -2.0754 1.00000
246 -2.0694 1.00000
247 -2.0447 1.00000
248 -2.0221 1.00000
249 -2.0167 1.00000
250 -1.9991 1.00000
251 -1.9816 1.00000
252 -1.9733 1.00000
253 -1.8969 1.00000
254 -1.8867 1.00000
255 -1.8692 1.00000
256 -1.8553 1.00000
257 -1.7940 1.00000
258 -1.7904 1.00000
259 -1.7058 1.00000
260 -1.6888 1.00000
261 -1.6871 1.00000
262 -1.6616 1.00000
263 -1.6550 1.00000
264 -1.6456 1.00000
265 -1.6411 1.00000
266 -1.5971 1.00000
267 -1.5804 1.00000
268 -1.5178 1.00000
269 -1.4954 1.00000
270 -1.4796 1.00000
271 -1.4765 1.00000
272 -1.4688 1.00000
273 -1.4566 1.00000
274 -1.4325 1.00000
275 -1.4168 1.00000
276 -1.4045 1.00000
277 -1.3951 1.00000
278 -1.3934 1.00000
279 -1.3894 1.00000
280 -1.3756 1.00000
281 -1.3568 1.00000
282 -1.3510 1.00000
283 -1.3349 1.00000
284 -1.3190 1.00000
285 -1.2942 1.00000
286 -1.2734 1.00000
287 -1.2624 1.00000
288 -1.2426 1.00000
289 -1.2321 1.00000
290 -1.1900 1.00000
291 -1.1851 1.00000
292 -1.1461 1.00000
293 -1.1285 1.00000
294 -1.1252 1.00000
295 -1.1166 1.00000
296 -1.1127 1.00000
297 -1.0851 1.00000
298 -0.9647 1.00000
299 -0.9598 1.00000
300 -0.9279 1.00000
301 -0.9108 1.00000
302 -0.9029 1.00000
303 -0.8980 1.00000
304 -0.8528 1.00000
305 -0.8483 1.00000
306 -0.8429 1.00000
307 -0.7928 1.00000
308 -0.7839 1.00000
309 -0.7688 1.00000
310 -0.7389 1.00000
311 -0.7231 1.00000
312 -0.7199 1.00000
313 -0.7025 1.00000
314 -0.6691 1.00000
315 -0.6572 1.00000
316 -0.6533 1.00000
317 -0.6115 1.00000
318 -0.6037 1.00000
319 -0.6021 1.00000
320 -0.5866 1.00000
321 -0.5436 1.00000
322 -0.5371 1.00000
323 -0.5063 1.00000
324 -0.4998 1.00000
325 -0.4805 1.00000
326 -0.4762 1.00000
327 -0.4729 1.00000
328 -0.4602 1.00001
329 -0.4562 1.00002
330 -0.4269 1.00053
331 -0.4199 1.00103
332 -0.4153 1.00154
333 -0.4092 1.00257
334 -0.4066 1.00317
335 -0.3980 1.00596
336 -0.3805 1.01689
337 -0.3076 0.72704
338 -0.2875 0.39731
339 -0.2821 0.31061
340 -0.2770 0.23551
341 -0.2293 -0.03494
342 -0.2231 -0.03145
343 -0.2171 -0.02628
344 -0.2122 -0.02176
345 -0.2100 -0.01984
346 -0.2049 -0.01549
347 -0.1776 -0.00249
348 -0.1751 -0.00204
349 -0.0585 -0.00000
350 -0.0201 -0.00000
351 -0.0138 -0.00000
352 0.0138 -0.00000
353 0.0168 -0.00000
354 0.0432 -0.00000
355 0.0477 -0.00000
356 0.0571 -0.00000
357 0.2503 -0.00000
358 0.3635 -0.00000
359 0.3853 -0.00000
360 0.3866 -0.00000
361 0.4784 -0.00000
362 0.5191 -0.00000
363 0.5652 -0.00000
364 0.5782 -0.00000
365 0.6307 -0.00000
366 1.1962 0.00000
367 1.3198 0.00000
368 1.3267 0.00000
369 1.4190 0.00000
370 1.4861 0.00000
371 1.5862 0.00000
372 1.6331 0.00000
373 1.6930 0.00000
374 1.6943 0.00000
375 1.7929 0.00000
376 1.8592 0.00000
377 2.0159 0.00000
378 2.0256 0.00000
379 2.1952 0.00000
380 2.2098 0.00000
381 2.6472 0.00000
382 2.6675 0.00000
383 2.7043 0.00000
384 2.7257 0.00000
385 2.9179 0.00000
386 2.9777 0.00000
387 3.1768 0.00000
388 3.2381 0.00000
389 3.2424 0.00000
390 3.2928 0.00000
391 3.4238 0.00000
392 3.6707 0.00000
393 3.7581 0.00000
394 3.8736 0.00000
395 3.9122 0.00000
396 3.9799 0.00000
397 4.0211 0.00000
398 4.0655 0.00000
399 4.1591 0.00000
400 4.1913 0.00000
401 4.6384 0.00000
402 4.9630 0.00000
403 4.9708 0.00000
404 4.9841 0.00000
405 5.1202 0.00000
406 5.1818 0.00000
407 5.2542 0.00000
408 5.3316 0.00000
409 5.3636 0.00000
410 5.3875 0.00000
411 5.4144 0.00000
412 5.4858 0.00000
413 5.6427 0.00000
414 5.6666 0.00000
415 5.6931 0.00000
416 5.8370 0.00000
417 5.8598 0.00000
418 5.8836 0.00000
419 5.8982 0.00000
420 5.9070 0.00000
421 5.9112 0.00000
422 5.9267 0.00000
423 5.9909 0.00000
424 6.0110 0.00000
425 6.0419 0.00000
426 6.1475 0.00000
427 6.2112 0.00000
428 6.2936 0.00000
429 6.4419 0.00000
430 6.4798 0.00000
431 6.5385 0.00000
432 6.5769 0.00000
433 6.6138 0.00000
434 6.6606 0.00000
435 6.6890 0.00000
436 6.7131 0.00000
437 6.7376 0.00000
438 6.7714 0.00000
439 6.7953 0.00000
440 6.8563 0.00000
441 6.8837 0.00000
442 6.9223 0.00000
443 7.0750 0.00000
444 7.1250 0.00000
445 7.1584 0.00000
446 7.1704 0.00000
447 7.3186 0.00000
448 8.1298 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9692 1.00000
3 -20.8116 1.00000
4 -20.4786 1.00000
5 -12.3651 1.00000
6 -9.8164 1.00000
7 -9.6426 1.00000
8 -8.9663 1.00000
9 -8.6485 1.00000
10 -8.3553 1.00000
11 -8.3530 1.00000
12 -8.2893 1.00000
13 -7.6535 1.00000
14 -7.4647 1.00000
15 -7.4624 1.00000
16 -7.3400 1.00000
17 -7.2276 1.00000
18 -7.1457 1.00000
19 -7.1338 1.00000
20 -7.1320 1.00000
21 -7.1219 1.00000
22 -7.0477 1.00000
23 -6.9482 1.00000
24 -6.9451 1.00000
25 -6.8932 1.00000
26 -6.7974 1.00000
27 -6.7918 1.00000
28 -6.7841 1.00000
29 -6.7503 1.00000
30 -6.7228 1.00000
31 -6.7220 1.00000
32 -6.6256 1.00000
33 -6.6211 1.00000
34 -6.5849 1.00000
35 -6.5102 1.00000
36 -6.5079 1.00000
37 -6.4980 1.00000
38 -6.4008 1.00000
39 -6.3943 1.00000
40 -6.3910 1.00000
41 -6.3682 1.00000
42 -6.3621 1.00000
43 -6.3552 1.00000
44 -6.2553 1.00000
45 -6.2526 1.00000
46 -6.2366 1.00000
47 -6.1965 1.00000
48 -6.1624 1.00000
49 -6.1418 1.00000
50 -6.0768 1.00000
51 -6.0745 1.00000
52 -6.0629 1.00000
53 -6.0475 1.00000
54 -6.0359 1.00000
55 -6.0272 1.00000
56 -6.0075 1.00000
57 -6.0032 1.00000
58 -5.9919 1.00000
59 -5.9862 1.00000
60 -5.9854 1.00000
61 -5.9740 1.00000
62 -5.9724 1.00000
63 -5.9693 1.00000
64 -5.9004 1.00000
65 -5.8920 1.00000
66 -5.8223 1.00000
67 -5.8178 1.00000
68 -5.7605 1.00000
69 -5.7419 1.00000
70 -5.7208 1.00000
71 -5.6534 1.00000
72 -5.6408 1.00000
73 -5.6323 1.00000
74 -5.6292 1.00000
75 -5.5656 1.00000
76 -5.5630 1.00000
77 -5.5097 1.00000
78 -5.4380 1.00000
79 -5.4149 1.00000
80 -5.3267 1.00000
81 -5.3084 1.00000
82 -5.2619 1.00000
83 -5.2565 1.00000
84 -5.2112 1.00000
85 -5.2074 1.00000
86 -5.1830 1.00000
87 -5.1113 1.00000
88 -5.1023 1.00000
89 -5.0899 1.00000
90 -5.0799 1.00000
91 -5.0465 1.00000
92 -5.0425 1.00000
93 -5.0156 1.00000
94 -5.0097 1.00000
95 -4.9811 1.00000
96 -4.9213 1.00000
97 -4.9142 1.00000
98 -4.8603 1.00000
99 -4.8519 1.00000
100 -4.8141 1.00000
101 -4.8086 1.00000
102 -4.7862 1.00000
103 -4.7794 1.00000
104 -4.7772 1.00000
105 -4.7442 1.00000
106 -4.7421 1.00000
107 -4.6619 1.00000
108 -4.6580 1.00000
109 -4.6327 1.00000
110 -4.6253 1.00000
111 -4.5955 1.00000
112 -4.5843 1.00000
113 -4.5429 1.00000
114 -4.5418 1.00000
115 -4.5059 1.00000
116 -4.4145 1.00000
117 -4.4063 1.00000
118 -4.4025 1.00000
119 -4.3648 1.00000
120 -4.3575 1.00000
121 -4.2953 1.00000
122 -4.2870 1.00000
123 -4.2301 1.00000
124 -4.2146 1.00000
125 -4.2070 1.00000
126 -4.1933 1.00000
127 -4.1724 1.00000
128 -4.1628 1.00000
129 -4.1364 1.00000
130 -4.0991 1.00000
131 -4.0924 1.00000
132 -4.0909 1.00000
133 -4.0803 1.00000
134 -4.0765 1.00000
135 -4.0511 1.00000
136 -4.0265 1.00000
137 -4.0202 1.00000
138 -4.0132 1.00000
139 -3.9887 1.00000
140 -3.9818 1.00000
141 -3.9757 1.00000
142 -3.9618 1.00000
143 -3.9238 1.00000
144 -3.9015 1.00000
145 -3.8912 1.00000
146 -3.8047 1.00000
147 -3.7981 1.00000
148 -3.7960 1.00000
149 -3.7847 1.00000
150 -3.7820 1.00000
151 -3.7739 1.00000
152 -3.7509 1.00000
153 -3.7123 1.00000
154 -3.7027 1.00000
155 -3.6909 1.00000
156 -3.6736 1.00000
157 -3.6704 1.00000
158 -3.6318 1.00000
159 -3.6248 1.00000
160 -3.6030 1.00000
161 -3.5941 1.00000
162 -3.5904 1.00000
163 -3.5819 1.00000
164 -3.5761 1.00000
165 -3.5716 1.00000
166 -3.5483 1.00000
167 -3.5416 1.00000
168 -3.5204 1.00000
169 -3.4848 1.00000
170 -3.4681 1.00000
171 -3.4587 1.00000
172 -3.4449 1.00000
173 -3.4321 1.00000
174 -3.4280 1.00000
175 -3.4196 1.00000
176 -3.4118 1.00000
177 -3.4027 1.00000
178 -3.3854 1.00000
179 -3.3797 1.00000
180 -3.3699 1.00000
181 -3.3238 1.00000
182 -3.3073 1.00000
183 -3.3004 1.00000
184 -3.2765 1.00000
185 -3.2709 1.00000
186 -3.2620 1.00000
187 -3.2598 1.00000
188 -3.2250 1.00000
189 -3.2231 1.00000
190 -3.2190 1.00000
191 -3.2102 1.00000
192 -3.1999 1.00000
193 -3.1947 1.00000
194 -3.1927 1.00000
195 -3.1827 1.00000
196 -3.1702 1.00000
197 -3.1252 1.00000
198 -3.1150 1.00000
199 -3.0673 1.00000
200 -3.0249 1.00000
201 -3.0147 1.00000
202 -3.0036 1.00000
203 -2.9666 1.00000
204 -2.9288 1.00000
205 -2.9245 1.00000
206 -2.9133 1.00000
207 -2.9080 1.00000
208 -2.8928 1.00000
209 -2.8584 1.00000
210 -2.8099 1.00000
211 -2.8031 1.00000
212 -2.7985 1.00000
213 -2.7933 1.00000
214 -2.7620 1.00000
215 -2.6486 1.00000
216 -2.6369 1.00000
217 -2.6279 1.00000
218 -2.6230 1.00000
219 -2.6137 1.00000
220 -2.5793 1.00000
221 -2.4799 1.00000
222 -2.4672 1.00000
223 -2.4660 1.00000
224 -2.4624 1.00000
225 -2.4558 1.00000
226 -2.4518 1.00000
227 -2.4489 1.00000
228 -2.4404 1.00000
229 -2.4363 1.00000
230 -2.4279 1.00000
231 -2.4071 1.00000
232 -2.3856 1.00000
233 -2.3679 1.00000
234 -2.3502 1.00000
235 -2.3453 1.00000
236 -2.3312 1.00000
237 -2.2656 1.00000
238 -2.2577 1.00000
239 -2.2537 1.00000
240 -2.2407 1.00000
241 -2.2070 1.00000
242 -2.1953 1.00000
243 -2.1752 1.00000
244 -2.1349 1.00000
245 -2.0815 1.00000
246 -2.0669 1.00000
247 -2.0441 1.00000
248 -2.0244 1.00000
249 -2.0028 1.00000
250 -1.9945 1.00000
251 -1.9899 1.00000
252 -1.9719 1.00000
253 -1.8922 1.00000
254 -1.8907 1.00000
255 -1.8668 1.00000
256 -1.8555 1.00000
257 -1.7916 1.00000
258 -1.7897 1.00000
259 -1.7013 1.00000
260 -1.6953 1.00000
261 -1.6924 1.00000
262 -1.6630 1.00000
263 -1.6578 1.00000
264 -1.6429 1.00000
265 -1.6372 1.00000
266 -1.5977 1.00000
267 -1.5827 1.00000
268 -1.5126 1.00000
269 -1.4951 1.00000
270 -1.4843 1.00000
271 -1.4775 1.00000
272 -1.4727 1.00000
273 -1.4661 1.00000
274 -1.4249 1.00000
275 -1.4199 1.00000
276 -1.4057 1.00000
277 -1.3954 1.00000
278 -1.3934 1.00000
279 -1.3874 1.00000
280 -1.3785 1.00000
281 -1.3559 1.00000
282 -1.3464 1.00000
283 -1.3403 1.00000
284 -1.3154 1.00000
285 -1.2940 1.00000
286 -1.2771 1.00000
287 -1.2610 1.00000
288 -1.2425 1.00000
289 -1.2207 1.00000
290 -1.1884 1.00000
291 -1.1834 1.00000
292 -1.1419 1.00000
293 -1.1293 1.00000
294 -1.1231 1.00000
295 -1.1184 1.00000
296 -1.1116 1.00000
297 -1.0942 1.00000
298 -0.9652 1.00000
299 -0.9582 1.00000
300 -0.9340 1.00000
301 -0.9144 1.00000
302 -0.9042 1.00000
303 -0.8991 1.00000
304 -0.8600 1.00000
305 -0.8523 1.00000
306 -0.8385 1.00000
307 -0.7952 1.00000
308 -0.7852 1.00000
309 -0.7646 1.00000
310 -0.7381 1.00000
311 -0.7217 1.00000
312 -0.7202 1.00000
313 -0.7030 1.00000
314 -0.6695 1.00000
315 -0.6567 1.00000
316 -0.6530 1.00000
317 -0.6095 1.00000
318 -0.6047 1.00000
319 -0.5989 1.00000
320 -0.5918 1.00000
321 -0.5461 1.00000
322 -0.5375 1.00000
323 -0.5044 1.00000
324 -0.5016 1.00000
325 -0.4825 1.00000
326 -0.4792 1.00000
327 -0.4751 1.00000
328 -0.4643 1.00001
329 -0.4557 1.00002
330 -0.4240 1.00070
331 -0.4217 1.00087
332 -0.4117 1.00209
333 -0.4090 1.00261
334 -0.3965 1.00659
335 -0.3916 1.00908
336 -0.3762 1.02064
337 -0.2963 0.54577
338 -0.2815 0.30191
339 -0.2780 0.25068
340 -0.2714 0.16255
341 -0.2249 -0.03271
342 -0.2189 -0.02798
343 -0.2111 -0.02080
344 -0.2090 -0.01890
345 -0.2062 -0.01650
346 -0.2039 -0.01467
347 -0.1772 -0.00242
348 -0.1753 -0.00208
349 -0.0450 -0.00000
350 -0.0267 -0.00000
351 -0.0145 -0.00000
352 0.0054 -0.00000
353 0.0068 -0.00000
354 0.0381 -0.00000
355 0.0411 -0.00000
356 0.0563 -0.00000
357 0.2472 -0.00000
358 0.3677 -0.00000
359 0.3848 -0.00000
360 0.3858 -0.00000
361 0.4795 -0.00000
362 0.5110 -0.00000
363 0.5662 -0.00000
364 0.5748 -0.00000
365 0.6293 -0.00000
366 1.1950 0.00000
367 1.3224 0.00000
368 1.3304 0.00000
369 1.4088 0.00000
370 1.4752 0.00000
371 1.5916 0.00000
372 1.6314 0.00000
373 1.6919 0.00000
374 1.6943 0.00000
375 1.8046 0.00000
376 1.8676 0.00000
377 2.0150 0.00000
378 2.0201 0.00000
379 2.1975 0.00000
380 2.2054 0.00000
381 2.6419 0.00000
382 2.6833 0.00000
383 2.7030 0.00000
384 2.7241 0.00000
385 2.8895 0.00000
386 2.9627 0.00000
387 3.2275 0.00000
388 3.2415 0.00000
389 3.2544 0.00000
390 3.2696 0.00000
391 3.3900 0.00000
392 3.7161 0.00000
393 3.7374 0.00000
394 3.8673 0.00000
395 3.9126 0.00000
396 3.9736 0.00000
397 4.0148 0.00000
398 4.0248 0.00000
399 4.1710 0.00000
400 4.1913 0.00000
401 4.6399 0.00000
402 4.9633 0.00000
403 4.9706 0.00000
404 4.9858 0.00000
405 5.1082 0.00000
406 5.1874 0.00000
407 5.2892 0.00000
408 5.3254 0.00000
409 5.3631 0.00000
410 5.3792 0.00000
411 5.4160 0.00000
412 5.6063 0.00000
413 5.6391 0.00000
414 5.6714 0.00000
415 5.6999 0.00000
416 5.7799 0.00000
417 5.8405 0.00000
418 5.8722 0.00000
419 5.9016 0.00000
420 5.9060 0.00000
421 5.9173 0.00000
422 5.9231 0.00000
423 5.9689 0.00000
424 6.0020 0.00000
425 6.0206 0.00000
426 6.1009 0.00000
427 6.2219 0.00000
428 6.2590 0.00000
429 6.4692 0.00000
430 6.5026 0.00000
431 6.5294 0.00000
432 6.6067 0.00000
433 6.6345 0.00000
434 6.6719 0.00000
435 6.6891 0.00000
436 6.7101 0.00000
437 6.7423 0.00000
438 6.7621 0.00000
439 6.7828 0.00000
440 6.8524 0.00000
441 6.8588 0.00000
442 6.9086 0.00000
443 6.9653 0.00000
444 7.0804 0.00000
445 7.1128 0.00000
446 7.1847 0.00000
447 7.2936 0.00000
448 7.3075 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3544 1.00000
2 -20.9693 1.00000
3 -20.8116 1.00000
4 -20.4787 1.00000
5 -12.3652 1.00000
6 -9.8145 1.00000
7 -9.1863 1.00000
8 -9.1786 1.00000
9 -9.1757 1.00000
10 -8.6485 1.00000
11 -7.8548 1.00000
12 -7.8427 1.00000
13 -7.8361 1.00000
14 -7.4828 1.00000
15 -7.4814 1.00000
16 -7.4799 1.00000
17 -7.1358 1.00000
18 -7.0174 1.00000
19 -7.0119 1.00000
20 -7.0089 1.00000
21 -7.0022 1.00000
22 -7.0017 1.00000
23 -6.9991 1.00000
24 -6.8057 1.00000
25 -6.7424 1.00000
26 -6.7201 1.00000
27 -6.7141 1.00000
28 -6.7103 1.00000
29 -6.7079 1.00000
30 -6.6862 1.00000
31 -6.6499 1.00000
32 -6.6467 1.00000
33 -6.6447 1.00000
34 -6.6437 1.00000
35 -6.6397 1.00000
36 -6.6386 1.00000
37 -6.5093 1.00000
38 -6.5035 1.00000
39 -6.4976 1.00000
40 -6.4958 1.00000
41 -6.4925 1.00000
42 -6.4892 1.00000
43 -6.4472 1.00000
44 -6.4450 1.00000
45 -6.4389 1.00000
46 -6.3585 1.00000
47 -6.2029 1.00000
48 -6.2013 1.00000
49 -6.1988 1.00000
50 -6.1975 1.00000
51 -6.1948 1.00000
52 -6.1937 1.00000
53 -6.0791 1.00000
54 -6.0726 1.00000
55 -6.0705 1.00000
56 -6.0323 1.00000
57 -6.0062 1.00000
58 -6.0047 1.00000
59 -5.9997 1.00000
60 -5.9980 1.00000
61 -5.9968 1.00000
62 -5.7646 1.00000
63 -5.7205 1.00000
64 -5.7166 1.00000
65 -5.7036 1.00000
66 -5.7026 1.00000
67 -5.6986 1.00000
68 -5.6965 1.00000
69 -5.6949 1.00000
70 -5.6842 1.00000
71 -5.6700 1.00000
72 -5.6580 1.00000
73 -5.6547 1.00000
74 -5.5889 1.00000
75 -5.5663 1.00000
76 -5.5595 1.00000
77 -5.5533 1.00000
78 -5.5517 1.00000
79 -5.5488 1.00000
80 -5.4780 1.00000
81 -5.4334 1.00000
82 -5.4306 1.00000
83 -5.3859 1.00000
84 -5.2166 1.00000
85 -5.2127 1.00000
86 -5.2043 1.00000
87 -5.0928 1.00000
88 -5.0851 1.00000
89 -5.0818 1.00000
90 -5.0790 1.00000
91 -5.0778 1.00000
92 -5.0690 1.00000
93 -5.0575 1.00000
94 -5.0560 1.00000
95 -5.0492 1.00000
96 -5.0441 1.00000
97 -5.0259 1.00000
98 -4.9362 1.00000
99 -4.9343 1.00000
100 -4.9325 1.00000
101 -4.8265 1.00000
102 -4.7502 1.00000
103 -4.7459 1.00000
104 -4.7347 1.00000
105 -4.7297 1.00000
106 -4.7276 1.00000
107 -4.7204 1.00000
108 -4.7110 1.00000
109 -4.5914 1.00000
110 -4.5864 1.00000
111 -4.5842 1.00000
112 -4.4735 1.00000
113 -4.4691 1.00000
114 -4.4629 1.00000
115 -4.3788 1.00000
116 -4.3677 1.00000
117 -4.3640 1.00000
118 -4.3592 1.00000
119 -4.3551 1.00000
120 -4.3516 1.00000
121 -4.3483 1.00000
122 -4.3446 1.00000
123 -4.3402 1.00000
124 -4.3370 1.00000
125 -4.3351 1.00000
126 -4.3221 1.00000
127 -4.1754 1.00000
128 -4.0974 1.00000
129 -4.0643 1.00000
130 -4.0595 1.00000
131 -4.0492 1.00000
132 -4.0301 1.00000
133 -4.0261 1.00000
134 -4.0243 1.00000
135 -4.0187 1.00000
136 -3.9939 1.00000
137 -3.9741 1.00000
138 -3.9632 1.00000
139 -3.9454 1.00000
140 -3.9002 1.00000
141 -3.8989 1.00000
142 -3.8888 1.00000
143 -3.8824 1.00000
144 -3.8764 1.00000
145 -3.8672 1.00000
146 -3.8026 1.00000
147 -3.7898 1.00000
148 -3.7858 1.00000
149 -3.7761 1.00000
150 -3.7746 1.00000
151 -3.7728 1.00000
152 -3.7694 1.00000
153 -3.7602 1.00000
154 -3.7499 1.00000
155 -3.7186 1.00000
156 -3.7117 1.00000
157 -3.7035 1.00000
158 -3.6981 1.00000
159 -3.6934 1.00000
160 -3.6725 1.00000
161 -3.6510 1.00000
162 -3.6339 1.00000
163 -3.6238 1.00000
164 -3.5888 1.00000
165 -3.5778 1.00000
166 -3.5700 1.00000
167 -3.5194 1.00000
168 -3.4970 1.00000
169 -3.4955 1.00000
170 -3.4927 1.00000
171 -3.4861 1.00000
172 -3.4820 1.00000
173 -3.4756 1.00000
174 -3.4747 1.00000
175 -3.4720 1.00000
176 -3.4557 1.00000
177 -3.4450 1.00000
178 -3.4352 1.00000
179 -3.4067 1.00000
180 -3.4008 1.00000
181 -3.3953 1.00000
182 -3.3897 1.00000
183 -3.3536 1.00000
184 -3.3455 1.00000
185 -3.3383 1.00000
186 -3.3183 1.00000
187 -3.3137 1.00000
188 -3.2891 1.00000
189 -3.2480 1.00000
190 -3.2232 1.00000
191 -3.1850 1.00000
192 -3.1735 1.00000
193 -3.1716 1.00000
194 -3.1647 1.00000
195 -3.1554 1.00000
196 -3.1124 1.00000
197 -3.0715 1.00000
198 -3.0572 1.00000
199 -3.0405 1.00000
200 -3.0395 1.00000
201 -3.0262 1.00000
202 -2.9946 1.00000
203 -2.9837 1.00000
204 -2.9748 1.00000
205 -2.9332 1.00000
206 -2.9121 1.00000
207 -2.8918 1.00000
208 -2.8714 1.00000
209 -2.8693 1.00000
210 -2.7729 1.00000
211 -2.7594 1.00000
212 -2.7485 1.00000
213 -2.5077 1.00000
214 -2.4983 1.00000
215 -2.4863 1.00000
216 -2.4238 1.00000
217 -2.4178 1.00000
218 -2.4110 1.00000
219 -2.4072 1.00000
220 -2.4052 1.00000
221 -2.4035 1.00000
222 -2.3809 1.00000
223 -2.3743 1.00000
224 -2.3658 1.00000
225 -2.3511 1.00000
226 -2.3210 1.00000
227 -2.3193 1.00000
228 -2.3029 1.00000
229 -2.2846 1.00000
230 -2.2654 1.00000
231 -2.2643 1.00000
232 -2.2545 1.00000
233 -2.2520 1.00000
234 -2.2445 1.00000
235 -2.2408 1.00000
236 -2.2296 1.00000
237 -2.2123 1.00000
238 -2.1964 1.00000
239 -2.1405 1.00000
240 -2.1353 1.00000
241 -2.1293 1.00000
242 -2.1262 1.00000
243 -2.1163 1.00000
244 -2.1136 1.00000
245 -2.0977 1.00000
246 -2.0680 1.00000
247 -2.0106 1.00000
248 -1.9925 1.00000
249 -1.9915 1.00000
250 -1.9858 1.00000
251 -1.9800 1.00000
252 -1.9668 1.00000
253 -1.9610 1.00000
254 -1.9561 1.00000
255 -1.9423 1.00000
256 -1.9340 1.00000
257 -1.9221 1.00000
258 -1.8941 1.00000
259 -1.8901 1.00000
260 -1.8860 1.00000
261 -1.8525 1.00000
262 -1.6648 1.00000
263 -1.6533 1.00000
264 -1.5854 1.00000
265 -1.5505 1.00000
266 -1.5399 1.00000
267 -1.5325 1.00000
268 -1.4903 1.00000
269 -1.4872 1.00000
270 -1.4825 1.00000
271 -1.4787 1.00000
272 -1.4776 1.00000
273 -1.4578 1.00000
274 -1.3807 1.00000
275 -1.3768 1.00000
276 -1.3627 1.00000
277 -1.2787 1.00000
278 -1.2756 1.00000
279 -1.2731 1.00000
280 -1.2689 1.00000
281 -1.2672 1.00000
282 -1.2645 1.00000
283 -1.2520 1.00000
284 -1.2412 1.00000
285 -1.2110 1.00000
286 -1.1452 1.00000
287 -1.1368 1.00000
288 -1.1213 1.00000
289 -1.1150 1.00000
290 -1.1121 1.00000
291 -1.1086 1.00000
292 -1.1070 1.00000
293 -1.1004 1.00000
294 -1.0970 1.00000
295 -1.0936 1.00000
296 -1.0867 1.00000
297 -1.0737 1.00000
298 -1.0713 1.00000
299 -1.0652 1.00000
300 -1.0581 1.00000
301 -1.0051 1.00000
302 -0.9982 1.00000
303 -0.9588 1.00000
304 -0.9025 1.00000
305 -0.8190 1.00000
306 -0.8132 1.00000
307 -0.8118 1.00000
308 -0.8046 1.00000
309 -0.7985 1.00000
310 -0.7875 1.00000
311 -0.7023 1.00000
312 -0.6995 1.00000
313 -0.6959 1.00000
314 -0.6282 1.00000
315 -0.6245 1.00000
316 -0.6218 1.00000
317 -0.6213 1.00000
318 -0.6153 1.00000
319 -0.6037 1.00000
320 -0.5916 1.00000
321 -0.5845 1.00000
322 -0.5783 1.00000
323 -0.5311 1.00000
324 -0.5226 1.00000
325 -0.5216 1.00000
326 -0.5189 1.00000
327 -0.5152 1.00000
328 -0.5149 1.00000
329 -0.4755 1.00000
330 -0.4714 1.00000
331 -0.4691 1.00000
332 -0.4653 1.00001
333 -0.4622 1.00001
334 -0.4604 1.00001
335 -0.4553 1.00002
336 -0.4522 1.00003
337 -0.4506 1.00004
338 -0.4439 1.00009
339 -0.4399 1.00014
340 -0.4270 1.00053
341 -0.4190 1.00111
342 -0.4024 1.00435
343 -0.3565 1.03528
344 -0.1825 -0.00366
345 -0.1795 -0.00291
346 -0.1749 -0.00200
347 -0.1713 -0.00147
348 -0.1652 -0.00085
349 -0.1591 -0.00048
350 -0.1284 -0.00002
351 -0.1241 -0.00001
352 -0.1213 -0.00001
353 0.1615 -0.00000
354 0.1640 -0.00000
355 0.1698 -0.00000
356 0.1716 -0.00000
357 0.1746 -0.00000
358 0.1774 -0.00000
359 0.3895 -0.00000
360 0.3936 -0.00000
361 0.3989 -0.00000
362 0.4013 -0.00000
363 0.4045 -0.00000
364 0.4065 -0.00000
365 0.5101 -0.00000
366 0.5232 -0.00000
367 0.5514 -0.00000
368 0.9251 -0.00000
369 0.9505 -0.00000
370 1.0276 -0.00000
371 1.4130 0.00000
372 1.4252 0.00000
373 1.4440 0.00000
374 1.4485 0.00000
375 1.4680 0.00000
376 1.5266 0.00000
377 2.4489 0.00000
378 2.4924 0.00000
379 2.5464 0.00000
380 2.5966 0.00000
381 2.6258 0.00000
382 2.6947 0.00000
383 3.0044 0.00000
384 3.0122 0.00000
385 3.0191 0.00000
386 3.2908 0.00000
387 3.4810 0.00000
388 3.4916 0.00000
389 3.5064 0.00000
390 3.6815 0.00000
391 3.7160 0.00000
392 3.7264 0.00000
393 3.7458 0.00000
394 3.7690 0.00000
395 3.8115 0.00000
396 3.9476 0.00000
397 3.9596 0.00000
398 3.9900 0.00000
399 4.3527 0.00000
400 4.3565 0.00000
401 4.3850 0.00000
402 4.6053 0.00000
403 4.6168 0.00000
404 4.6619 0.00000
405 4.6720 0.00000
406 5.0617 0.00000
407 5.1538 0.00000
408 5.2715 0.00000
409 5.3198 0.00000
410 5.3796 0.00000
411 5.4406 0.00000
412 5.5628 0.00000
413 5.6701 0.00000
414 5.7138 0.00000
415 5.7315 0.00000
416 5.7758 0.00000
417 5.7858 0.00000
418 5.8129 0.00000
419 5.9041 0.00000
420 5.9458 0.00000
421 5.9707 0.00000
422 6.1440 0.00000
423 6.2152 0.00000
424 6.2753 0.00000
425 6.3360 0.00000
426 6.3652 0.00000
427 6.3764 0.00000
428 6.3922 0.00000
429 6.4059 0.00000
430 6.4293 0.00000
431 6.4541 0.00000
432 6.5170 0.00000
433 6.5511 0.00000
434 6.5694 0.00000
435 6.5972 0.00000
436 6.6595 0.00000
437 6.7623 0.00000
438 6.8102 0.00000
439 6.9051 0.00000
440 6.9298 0.00000
441 6.9464 0.00000
442 7.4722 0.00000
443 7.6001 0.00000
444 7.6441 0.00000
445 7.8299 0.00000
446 7.8218 0.00000
447 7.8671 0.00000
448 9.1063 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
-6.721 0.000 0.000 -0.012 -0.000 -6.817 0.000 0.000
0.000 -6.602 -0.001 -0.000 -0.011 0.000 -6.701 -0.001
0.000 -0.001 -6.595 0.000 0.000 0.000 -0.001 -6.695
-0.012 -0.000 0.000 -6.604 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.721 -0.000 -0.010 0.000
-6.817 0.000 0.000 -0.012 -0.000 -6.897 0.000 0.000
0.000 -6.701 -0.001 -0.000 -0.010 0.000 -6.785 -0.001
0.000 -0.001 -6.695 0.000 0.000 0.000 -0.001 -6.778
-0.012 -0.000 0.000 -6.703 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.817 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.721 0.000 0.000 -0.012 -0.000 -6.817 0.000 0.000
0.000 -6.602 -0.001 -0.000 -0.011 0.000 -6.701 -0.001
0.000 -0.001 -6.595 0.000 0.000 0.000 -0.001 -6.695
-0.012 -0.000 0.000 -6.604 0.000 -0.012 -0.000 0.000
-0.000 -0.011 0.000 0.000 -6.721 -0.000 -0.010 0.000
-6.817 0.000 0.000 -0.012 -0.000 -6.897 0.000 0.000
0.000 -6.701 -0.001 -0.000 -0.010 0.000 -6.785 -0.001
0.000 -0.001 -6.695 0.000 0.000 0.000 -0.001 -6.778
-0.012 -0.000 0.000 -6.703 0.000 -0.012 -0.000 0.000
-0.000 -0.010 0.000 0.000 -6.817 -0.000 -0.010 0.000
0.000 0.001 -0.036 -0.000 0.000 0.000 0.001 -0.036
0.000 0.001 -0.054 -0.000 0.000 0.000 0.001 -0.053
0.000 -0.002 0.000 -0.000 0.001 0.000 -0.001 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 -0.000 -0.002 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 0.001 0.000 0.000 0.000
-0.000 -0.000 -0.006 0.000 0.000 -0.000 -0.000 -0.005
0.001 -0.000 -0.000 -0.000 0.000 0.001 -0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
3.146 -0.002 0.004 -0.229 -0.000 -2.112 0.001 -0.003 0.049 0.000 0.000 0.000 0.000 -0.000 -0.051 0.000
-0.002 4.049 -0.015 0.000 -0.221 0.001 -2.231 0.007 0.000 0.053 -0.010 0.003 -0.264 -0.001 -0.001 0.015
0.004 -0.015 4.323 0.007 -0.010 -0.003 0.007 -2.746 -0.005 0.007 0.860 -0.142 -0.000 -0.324 -0.000 0.000
-0.229 0.000 0.007 4.010 0.002 0.057 0.000 -0.005 -2.210 -0.001 0.002 -0.001 -0.000 0.000 -0.264 0.000
-0.000 -0.221 -0.010 0.002 3.145 0.000 0.045 0.007 -0.001 -2.114 -0.005 0.000 -0.050 0.001 0.000 0.003
-2.112 0.001 -0.003 0.057 0.000 2.710 -0.001 0.002 0.073 -0.000 -0.001 0.000 -0.001 0.000 0.050 0.000
0.001 -2.231 0.007 0.000 0.045 -0.001 2.246 -0.002 -0.001 0.074 0.007 -0.001 0.250 0.002 0.001 -0.017
-0.003 0.007 -2.746 -0.005 0.007 0.002 -0.002 2.942 0.003 -0.005 -0.748 0.099 0.000 0.378 0.000 0.000
0.049 0.000 -0.005 -2.210 -0.001 0.073 -0.001 0.003 2.238 0.000 -0.002 0.000 0.000 -0.000 0.251 -0.000
0.000 0.053 0.007 -0.001 -2.114 -0.000 0.074 -0.005 0.000 2.714 0.004 0.000 0.049 -0.000 -0.000 -0.003
0.000 -0.010 0.860 0.002 -0.005 -0.001 0.007 -0.748 -0.002 0.004 2.316 -0.469 0.001 0.188 -0.001 -0.000
0.000 0.003 -0.142 -0.001 0.000 0.000 -0.001 0.099 0.000 0.000 -0.469 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.264 -0.000 -0.000 -0.050 -0.001 0.250 0.000 0.000 0.049 0.001 -0.000 0.279 0.000 0.000 -0.014
-0.000 -0.001 -0.324 0.000 0.001 0.000 0.002 0.378 -0.000 -0.000 0.188 -0.068 0.000 0.153 -0.000 -0.000
-0.051 -0.001 -0.000 -0.264 0.000 0.050 0.001 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) -37.72121
E6 (eV) : -19.9456
E8 (eV) : -17.7756
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65233 1353.65233 1353.65233
Ewald 389349.16685388838.05684************ -332.26658 -210.09807 -42.27338
Hartree399586.01089399191.61623************ -234.04326 -176.73986 14.30408
E(xc) -2991.07223 -2991.40766 -3009.40540 -0.39441 -0.14434 -0.29798
Local ************************807154.72830 545.03304 386.46349 17.42793
n-local 307.59842 301.07468 238.76880 1.75740 2.03794 0.80825
augment 3336.24972 3338.61879 3449.95030 0.61257 -1.16628 -0.33581
Kinetic 9867.22228 9875.21392 10141.86845 18.67113 0.51035 10.51779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.69344 -39.62445 -26.78109 0.02455 0.01675 -0.01816
-------------------------------------------------------------------------------------
Total -67.25038 -66.80724 -3.03547 -0.60556 0.87997 0.13272
in kB -34.83953 -34.60996 -1.57255 -0.31372 0.45588 0.06876
external pressure = -23.67 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
11.086898820 0.000000000 0.000000000 0.090196548 -0.052074996 0.000000000
5.543449010 9.601536250 0.000000000 0.000000000 0.104150000 0.000000000
0.000000000 0.000000000 29.052412360 0.000000000 0.000000000 0.034420550
length of vectors
11.086898820 11.086898813 29.052412360 0.104150000 0.104150000 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.568E+00 0.541E-01 0.287E+04 0.556E+00 -.279E-01 -.287E+04 0.126E-01 -.276E-01 -.103E+01 0.287E-03 -.683E-03 0.238E-02
0.381E+00 -.489E+00 0.287E+04 -.370E+00 0.487E+00 -.287E+04 -.126E-01 0.314E-02 -.991E+00 0.888E-04 -.220E-03 0.183E-02
0.302E-02 -.759E+00 0.287E+04 0.258E-01 0.767E+00 -.287E+04 -.275E-01 -.823E-02 -.102E+01 -.962E-04 -.683E-03 0.221E-02
0.122E+01 -.163E+01 0.287E+04 -.121E+01 0.164E+01 -.287E+04 -.653E-02 -.110E-01 -.102E+01 -.567E-03 -.648E-04 0.203E-02
0.110E+01 0.145E+01 0.287E+04 -.111E+01 -.143E+01 -.287E+04 0.112E-01 -.227E-01 -.104E+01 -.211E-03 0.184E-03 0.258E-02
0.760E+00 0.138E+01 0.287E+04 -.748E+00 -.135E+01 -.287E+04 -.107E-01 -.305E-01 -.108E+01 -.387E-03 0.403E-03 0.248E-02
-.670E+00 0.220E+01 0.287E+04 0.685E+00 -.217E+01 -.287E+04 -.131E-01 -.314E-01 -.105E+01 0.848E-04 -.208E-03 0.265E-02
0.170E+01 0.918E+00 0.287E+04 -.168E+01 -.916E+00 -.287E+04 -.121E-01 -.750E-02 -.103E+01 -.359E-03 0.605E-03 0.206E-02
-.138E+00 -.202E+01 0.287E+04 0.143E+00 0.202E+01 -.287E+04 -.869E-03 -.381E-02 -.102E+01 -.872E-04 -.128E-04 0.238E-02
0.578E-01 -.149E+01 0.288E+04 -.854E-01 0.150E+01 -.287E+04 0.306E-01 -.125E-01 -.103E+01 0.763E-04 -.222E-03 0.246E-02
-.154E+01 -.732E+00 0.287E+04 0.152E+01 0.726E+00 -.287E+04 0.225E-01 0.551E-02 -.999E+00 0.565E-03 -.177E-03 0.216E-02
0.393E+00 -.204E+01 0.288E+04 -.390E+00 0.205E+01 -.288E+04 0.119E-02 -.990E-02 -.102E+01 -.266E-03 -.222E-03 0.228E-02
-.168E+01 0.137E+01 0.287E+04 0.167E+01 -.136E+01 -.287E+04 0.595E-02 -.368E-02 -.107E+01 0.378E-03 0.309E-03 0.242E-02
-.102E+01 0.143E+01 0.288E+04 0.103E+01 -.140E+01 -.287E+04 -.896E-02 -.251E-01 -.104E+01 0.214E-03 0.641E-04 0.237E-02
-.784E+00 0.111E+01 0.287E+04 0.784E+00 -.111E+01 -.287E+04 -.270E-03 0.475E-02 -.996E+00 0.368E-03 0.509E-03 0.201E-02
0.723E+00 0.623E+00 0.288E+04 -.733E+00 -.605E+00 -.288E+04 0.109E-01 -.181E-01 -.103E+01 -.874E-04 0.420E-03 0.233E-02
0.518E+00 -.190E+01 0.106E+04 -.526E+00 0.191E+01 -.106E+04 0.801E-02 -.144E-01 -.373E+00 0.452E-03 -.724E-03 0.726E-02
-.158E+01 0.447E+00 0.107E+04 0.158E+01 -.426E+00 -.107E+04 -.496E-02 -.179E-01 -.417E+00 0.226E-04 -.495E-03 0.743E-02
-.263E+01 -.229E+01 0.107E+04 0.263E+01 0.234E+01 -.107E+04 0.850E-02 -.478E-01 -.357E+00 0.263E-03 -.111E-02 0.725E-02
0.403E+01 0.638E+00 0.108E+04 -.402E+01 -.606E+00 -.107E+04 -.962E-02 -.326E-01 -.330E+00 -.362E-03 0.166E-03 0.720E-02
-.251E+00 0.145E+01 0.106E+04 0.241E+00 -.146E+01 -.106E+04 0.774E-02 0.883E-02 -.390E+00 0.670E-03 0.318E-05 0.718E-02
0.273E+01 0.401E+01 0.107E+04 -.270E+01 -.402E+01 -.107E+04 -.279E-01 0.773E-02 -.374E+00 -.142E-03 0.911E-03 0.714E-02
0.589E+00 -.122E+01 0.107E+04 -.570E+00 0.123E+01 -.107E+04 -.203E-01 -.258E-01 -.344E+00 -.558E-03 0.251E-03 0.718E-02
0.196E+01 0.226E+01 0.106E+04 -.188E+01 -.227E+01 -.106E+04 -.818E-01 0.526E-03 -.431E+00 -.739E-03 0.779E-03 0.740E-02
-.382E+01 0.654E+00 0.108E+04 0.379E+01 -.602E+00 -.108E+04 0.239E-01 -.480E-01 -.398E+00 0.359E-03 -.570E-03 0.731E-02
-.637E+00 -.561E+01 0.107E+04 0.649E+00 0.563E+01 -.107E+04 -.104E-01 -.170E-01 -.336E+00 -.431E-03 -.581E-03 0.713E-02
0.130E+01 0.751E+00 0.108E+04 -.130E+01 -.752E+00 -.108E+04 -.111E-02 0.296E-02 -.327E+00 -.195E-04 0.880E-04 0.708E-02
0.263E+01 -.528E+01 0.107E+04 -.262E+01 0.528E+01 -.107E+04 0.490E-03 0.507E-02 -.353E+00 -.285E-03 -.179E-03 0.710E-02
-.282E+01 0.349E+01 0.106E+04 0.282E+01 -.349E+01 -.106E+04 -.479E-02 0.349E-02 -.398E+00 0.139E-03 0.385E-03 0.746E-02
-.369E+00 0.432E+00 0.106E+04 0.354E+00 -.451E+00 -.106E+04 0.161E-01 0.198E-01 -.424E+00 0.557E-03 0.162E-03 0.732E-02
-.141E+01 0.517E+01 0.107E+04 0.136E+01 -.518E+01 -.107E+04 0.566E-01 0.425E-02 -.415E+00 0.742E-03 0.505E-03 0.724E-02
0.162E+00 -.283E+01 0.105E+04 -.150E+00 0.273E+01 -.105E+04 -.907E-02 0.959E-01 -.508E+00 -.668E-03 0.424E-03 0.731E-02
0.907E+01 0.176E+02 -.741E+03 -.903E+01 -.176E+02 0.741E+03 -.375E-01 -.854E-02 0.320E+00 0.352E-03 0.392E-03 0.712E-02
0.156E+02 -.494E+01 -.733E+03 -.156E+02 0.494E+01 0.733E+03 0.160E-03 -.333E-02 0.369E+00 -.264E-03 -.477E-04 0.679E-02
0.104E+02 0.983E+01 -.764E+03 -.105E+02 -.982E+01 0.764E+03 0.322E-01 -.154E-01 0.378E+00 -.657E-03 0.508E-03 0.704E-02
0.273E+01 -.314E+01 -.762E+03 -.276E+01 0.310E+01 0.762E+03 0.266E-01 0.385E-01 0.420E+00 -.159E-03 -.516E-03 0.674E-02
0.255E+01 0.139E+02 -.777E+03 -.253E+01 -.139E+02 0.776E+03 -.239E-01 0.385E-02 0.370E+00 0.828E-03 0.307E-03 0.725E-02
-.423E+01 -.568E+01 -.778E+03 0.422E+01 0.567E+01 0.778E+03 0.684E-02 0.796E-02 0.397E+00 0.536E-03 -.644E-03 0.713E-02
0.297E+01 0.592E+01 -.779E+03 -.297E+01 -.594E+01 0.779E+03 0.108E-02 0.180E-01 0.390E+00 -.347E-04 0.476E-03 0.741E-02
0.709E+01 -.631E+01 -.772E+03 -.707E+01 0.636E+01 0.772E+03 -.175E-01 -.562E-01 0.391E+00 0.132E-03 -.409E-04 0.687E-02
-.167E+02 -.636E+01 -.747E+03 0.167E+02 0.632E+01 0.747E+03 -.632E-02 0.294E-01 0.422E+00 0.261E-03 -.949E-03 0.684E-02
-.924E+01 0.144E+02 -.742E+03 0.934E+01 -.144E+02 0.742E+03 -.948E-01 0.436E-02 0.481E+00 0.570E-03 0.219E-04 0.696E-02
-.222E+01 -.775E+01 -.722E+03 0.219E+01 0.776E+01 0.722E+03 0.175E-01 -.157E-01 0.282E+00 0.161E-03 -.517E-03 0.698E-02
-.964E+01 0.572E+01 -.772E+03 0.960E+01 -.576E+01 0.771E+03 0.297E-01 0.454E-01 0.384E+00 -.265E-03 0.143E-03 0.686E-02
-.676E+01 -.168E+02 -.757E+03 0.676E+01 0.168E+02 0.756E+03 -.138E-02 -.462E-01 0.410E+00 -.241E-03 -.484E-03 0.725E-02
-.167E+01 -.219E+01 -.784E+03 0.164E+01 0.219E+01 0.784E+03 0.216E-01 -.107E-01 0.391E+00 -.805E-03 0.690E-03 0.725E-02
0.420E+01 -.201E+02 -.774E+03 -.420E+01 0.200E+02 0.774E+03 -.514E-03 0.125E+00 0.180E+00 -.424E-03 0.927E-04 0.697E-02
-.373E+01 0.577E+01 -.781E+03 0.374E+01 -.576E+01 0.781E+03 -.160E-01 -.142E-01 0.375E+00 0.937E-05 0.581E-03 0.697E-02
0.103E+02 0.604E+02 -.243E+04 -.101E+02 -.609E+02 0.243E+04 -.205E+00 0.416E+00 0.108E+01 0.314E-03 -.163E-03 0.199E-02
0.273E+02 0.598E+02 -.260E+04 -.273E+02 -.599E+02 0.260E+04 -.452E-01 0.106E+00 0.100E+01 0.369E-03 0.336E-03 0.211E-02
0.705E+02 0.571E+02 -.250E+04 -.709E+02 -.580E+02 0.250E+04 0.433E+00 0.865E+00 0.220E+01 -.767E-04 -.112E-04 0.202E-02
-.109E+02 0.669E+02 -.258E+04 0.110E+02 -.670E+02 0.258E+04 -.192E-01 0.915E-02 0.808E+00 0.265E-03 0.309E-03 0.169E-02
0.257E+02 -.825E+02 -.245E+04 -.254E+02 0.833E+02 0.245E+04 -.394E+00 -.816E+00 0.238E+01 0.273E-04 -.200E-03 0.197E-02
0.132E+02 -.259E+02 -.262E+04 -.133E+02 0.260E+02 0.262E+04 0.572E-01 -.949E-01 0.912E+00 -.548E-04 0.371E-03 0.169E-02
0.539E+02 -.259E+02 -.257E+04 -.543E+02 0.262E+02 0.256E+04 0.388E+00 -.237E+00 0.123E+01 -.999E-04 -.174E-03 0.176E-02
0.879E+01 0.752E+01 -.264E+04 -.882E+01 -.747E+01 0.264E+04 0.229E-01 -.514E-01 0.989E+00 0.345E-03 0.174E-03 0.185E-02
0.118E+02 0.157E+02 -.264E+04 -.119E+02 -.158E+02 0.263E+04 0.380E-01 0.105E+00 0.100E+01 -.408E-03 0.431E-03 0.200E-02
-.255E+01 0.127E+02 -.261E+04 0.242E+01 -.127E+02 0.261E+04 0.125E+00 0.193E-01 0.101E+01 -.302E-03 -.202E-03 0.155E-02
-.286E+02 0.179E+02 -.262E+04 0.286E+02 -.179E+02 0.262E+04 0.325E-01 0.461E-02 0.959E+00 -.227E-03 0.395E-03 0.156E-02
-.800E+02 0.241E+02 -.253E+04 0.799E+02 -.242E+02 0.253E+04 0.454E-01 0.241E-01 0.301E+00 0.593E-04 -.376E-03 0.152E-02
-.159E+02 -.267E+02 -.263E+04 0.159E+02 0.267E+02 0.263E+04 -.178E-02 -.122E-01 0.101E+01 0.542E-04 0.293E-04 0.216E-02
-.483E+02 -.797E+02 -.247E+04 0.486E+02 0.797E+02 0.247E+04 -.337E+00 0.507E-01 0.596E+00 -.535E-04 -.590E-03 0.201E-02
-.573E+01 -.575E+02 -.261E+04 0.582E+01 0.577E+02 0.261E+04 -.954E-01 -.122E+00 0.102E+01 -.342E-03 0.238E-03 0.199E-02
-.390E+02 -.281E+02 -.261E+04 0.391E+02 0.281E+02 0.260E+04 -.128E-01 -.284E-01 0.956E+00 0.125E-03 -.566E-03 0.170E-02
-.164E+02 0.266E+02 -.212E+03 0.160E+02 -.267E+02 0.204E+03 0.464E+00 -.602E+00 0.783E+01 -.183E-04 0.161E-04 -.194E-03
-.607E+02 -.642E+01 -.243E+03 0.651E+02 0.569E+01 0.238E+03 -.418E+01 0.714E+00 0.554E+01 -.213E-04 -.401E-04 -.157E-03
-.264E+02 0.359E+02 -.320E+03 0.328E+02 -.395E+02 0.323E+03 -.639E+01 0.366E+01 -.346E+01 0.147E-04 -.459E-05 -.184E-03
0.254E+02 -.896E+02 -.337E+03 -.261E+02 0.974E+02 0.340E+03 0.501E+00 -.761E+01 -.335E+01 0.307E-04 -.528E-04 -.201E-03
-.410E+02 -.197E+03 -.167E+04 0.133E+02 0.218E+03 0.167E+04 0.276E+02 -.208E+02 0.129E+01 -.789E-04 -.257E-03 -.110E-02
0.171E+03 -.210E+01 -.181E+04 -.200E+03 -.180E+02 0.179E+04 0.283E+02 0.202E+02 0.268E+02 0.230E-03 -.112E-03 -.102E-02
-.181E+03 0.254E+03 -.168E+04 0.199E+03 -.286E+03 0.171E+04 -.176E+02 0.320E+02 -.251E+02 -.184E-03 0.163E-03 -.131E-02
0.258E+03 0.611E+02 -.169E+04 -.305E+03 -.699E+02 0.170E+04 0.474E+02 0.872E+01 -.128E+02 0.733E-04 -.220E-04 -.131E-02
-.193E+03 -.108E+03 -.176E+04 0.197E+03 0.117E+03 0.178E+04 -.385E+01 -.807E+01 -.167E+02 -.150E-03 -.110E-03 -.131E-02
-----------------------------------------------------------------------------------------------
-.722E+02 -.283E+02 0.189E+02 0.114E-12 0.995E-13 0.841E-11 0.722E+02 0.283E+02 -.192E+02 -.107E-03 -.387E-03 0.288E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.00167 6.36561 0.01959 0.000634 -0.002026 -0.004922
9.61858 8.76670 0.01698 -0.001402 0.000939 -0.002485
8.23217 6.36659 0.01886 0.001313 -0.001050 -0.004745
6.84447 8.76693 0.02680 0.003738 -0.000923 -0.001610
12.38693 3.96441 0.02074 0.000716 -0.000444 -0.002867
11.00360 1.56244 0.03074 0.000884 0.000928 -0.002782
9.61763 3.96438 0.02192 0.001224 -0.000048 -0.003838
2.68823 1.56523 0.01895 0.001910 -0.004638 -0.007714
15.16029 8.76634 0.03251 0.003335 0.000235 0.000294
13.77219 6.36730 0.01692 0.002985 -0.001028 -0.001069
12.38720 8.76617 0.02416 0.002314 0.000089 0.000135
5.45914 6.36619 0.01625 0.003732 0.000705 -0.001997
8.23079 1.56286 0.02659 0.002639 0.001038 -0.002457
6.84659 3.96392 0.02045 0.002974 0.000169 -0.005304
5.45983 1.56302 0.02429 -0.000057 -0.001637 -0.010683
4.07321 3.96420 0.01483 0.001324 0.000214 -0.007842
12.38742 7.16053 2.31671 0.000200 -0.001110 -0.006022
11.00244 4.75712 2.31708 -0.005928 0.002037 0.004638
9.61710 7.16403 2.31394 -0.000047 -0.002461 -0.004506
13.77399 4.75982 2.30710 0.002185 -0.000495 -0.004877
11.00271 9.56065 2.32317 -0.001916 0.000999 -0.006940
4.07486 2.36030 2.31507 -0.003693 -0.002255 -0.009929
8.23356 9.56466 2.31460 -0.001826 -0.011457 0.009121
12.39232 2.35690 2.32132 -0.003512 -0.002334 -0.008488
8.23081 4.76071 2.31323 -0.002446 0.002934 0.002466
6.84342 7.16084 2.31576 0.001106 -0.004097 0.004905
5.45842 4.75938 2.30713 0.001877 0.002160 -0.003648
15.16071 7.15850 2.31803 0.003888 -0.000258 0.001623
9.61911 2.35543 2.32170 0.000019 0.004090 0.002524
13.77340 9.56004 2.32660 0.001932 0.000321 -0.001692
6.84481 2.35851 2.32006 -0.000326 -0.000000 -0.011480
16.54710 9.55342 2.33564 0.002509 -0.002681 -0.003663
5.46030 3.15157 4.56862 -0.001380 -0.003788 -0.020014
4.06933 5.55231 4.55538 -0.002058 -0.002629 -0.001466
2.68177 3.15157 4.57050 -0.010767 -0.002848 -0.016858
12.38294 5.54999 4.56655 -0.004149 0.001441 -0.009063
6.84615 0.75601 4.58474 0.002146 0.001085 -0.011626
11.00165 7.95571 4.57891 0.001895 -0.003836 -0.009771
4.07170 0.75667 4.57973 -0.003145 -0.004969 -0.009849
13.77296 7.96047 4.57690 -0.000645 0.000517 -0.005613
9.61784 5.55273 4.56927 -0.002111 -0.011157 0.003834
8.23909 3.15134 4.57164 0.002085 0.001502 0.004117
6.84426 5.55462 4.56266 -0.012482 -0.007298 0.001647
11.00121 3.14802 4.58070 -0.012671 0.007685 0.004132
8.23045 7.96370 4.56790 -0.000329 -0.006392 -0.004813
1.29874 0.75270 4.58450 -0.004673 -0.005057 -0.007999
5.45857 7.94575 4.59601 -0.002083 -0.005296 0.004354
9.61784 0.75131 4.58970 0.000662 -0.000012 -0.008910
6.85031 3.93417 6.84691 -0.005804 -0.016761 -0.007313
5.45663 1.54405 6.88099 -0.003994 -0.011963 -0.016000
4.05304 3.93181 6.83410 -0.001851 -0.011217 -0.016543
8.22972 1.54748 6.88826 0.001629 -0.001517 0.003706
5.45221 6.33961 6.86326 -0.005541 -0.014828 0.025141
15.15250 8.75279 6.89069 -0.003462 -0.000896 -0.009803
13.75127 6.35661 6.84023 -0.007934 -0.007221 -0.009480
12.38263 8.75468 6.88355 -0.004047 -0.000938 -0.013206
2.67871 1.54253 6.88106 -0.003510 -0.006626 -0.018988
12.37552 3.94787 6.87414 -0.006777 -0.002076 -0.011610
10.99650 1.54864 6.88866 -0.001355 0.001422 -0.016030
9.61516 3.94860 6.88853 -0.016536 0.002354 0.065389
9.61381 8.75216 6.87683 0.003613 -0.000419 -0.004521
8.24098 6.35783 6.84421 0.003660 0.012485 -0.040180
6.84650 8.75193 6.88239 -0.008768 -0.005072 -0.002331
10.99839 6.35169 6.87494 -0.006605 -0.007109 0.000564
8.43229 3.39820 9.61559 0.084290 -0.687295 -0.187022
8.24504 5.29579 8.91021 0.249089 -0.016990 0.310840
5.52294 4.89086 9.62250 0.063209 0.000236 0.134332
4.70421 6.19792 9.60050 -0.123585 0.103918 0.136756
7.62036 5.42270 9.68869 -0.164009 0.309002 0.271934
4.74381 5.31254 9.19789 -0.046953 0.135249 -0.042302
8.50609 3.29715 10.59450 0.048250 0.182920 -0.152589
6.39122 4.40369 11.46788 0.351987 -0.056709 0.097998
7.79965 4.65939 11.16982 -0.367581 0.163185 -0.314990
-----------------------------------------------------------------------------------
total drift: -0.000262 -0.000061 -0.005268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9034322046 eV
energy without entropy= -454.9023904651 energy(sigma->0) = -454.90308496
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.374 0.214 7.203 7.791
4 0.375 0.214 7.202 7.791
5 0.375 0.214 7.203 7.792
6 0.376 0.214 7.202 7.792
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.202 7.791
9 0.376 0.215 7.201 7.792
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 0.376 0.214 7.202 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.215 7.202 7.791
16 0.375 0.213 7.203 7.791
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.196 7.835
19 0.365 0.272 7.198 7.835
20 0.365 0.274 7.198 7.837
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.366 0.273 7.196 7.835
25 0.365 0.273 7.198 7.836
26 0.365 0.273 7.198 7.836
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.198 7.836
29 0.365 0.273 7.196 7.834
30 0.366 0.273 7.197 7.835
31 0.366 0.273 7.197 7.836
32 0.365 0.273 7.196 7.835
33 0.366 0.275 7.196 7.837
34 0.366 0.274 7.199 7.839
35 0.366 0.275 7.195 7.836
36 0.366 0.274 7.198 7.837
37 0.365 0.272 7.198 7.835
38 0.365 0.272 7.198 7.835
39 0.365 0.272 7.198 7.835
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.836
42 0.366 0.273 7.198 7.837
43 0.366 0.274 7.198 7.838
44 0.365 0.273 7.199 7.837
45 0.365 0.273 7.200 7.838
46 0.365 0.273 7.197 7.836
47 0.365 0.274 7.191 7.831
48 0.365 0.273 7.198 7.836
49 0.375 0.216 7.215 7.806
50 0.375 0.214 7.204 7.792
51 0.368 0.213 7.211 7.791
52 0.376 0.216 7.202 7.793
53 0.361 0.216 7.203 7.779
54 0.374 0.212 7.207 7.793
55 0.376 0.214 7.209 7.799
56 0.375 0.214 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 7.201 7.791
60 0.377 0.219 7.205 7.801
61 0.376 0.215 7.202 7.793
62 0.379 0.222 7.213 7.814
63 0.374 0.213 7.205 7.792
64 0.375 0.216 7.202 7.793
65 1.152 0.638 0.354 2.145
66 1.125 0.649 0.327 2.100
67 1.154 0.647 0.350 2.152
68 1.179 0.630 0.354 2.162
69 0.151 0.634 0.000 0.784
70 0.147 0.639 0.000 0.787
71 0.151 0.632 0.000 0.783
72 0.154 0.626 0.000 0.780
73 0.523 0.670 0.097 1.289
--------------------------------------------------
tot 29.42 21.37 462.32 513.11
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): 6306.753
User time (sec): 4961.068
System time (sec): 1345.685
Elapsed time (sec): 6310.920
Maximum memory used (kb): 207508.
Average memory used (kb): N/A
Minor page faults: 601674
Major page faults: 3
Voluntary context switches: 3294