./iterations/neb0_image03_iter55_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 2024.09.22 17:52:31
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 2 2.77 10 2.77 7 2.77 5 2.77 11 2.77 19 2.79 17 2.80
18 2.80
2 0.411 0.913 0.001- 11 2.77 1 2.77 15 2.77 3 2.77 8 2.77 4 2.77 23 2.80 19 2.80
21 2.81
3 0.411 0.663 0.001- 1 2.77 2 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 19 2.80
25 2.80
4 0.161 0.913 0.001- 6 2.77 12 2.77 9 2.77 3 2.77 8 2.77 2 2.77 26 2.79 23 2.79
32 2.80
5 0.911 0.413 0.001- 7 2.77 1 2.77 10 2.77 6 2.77 16 2.77 8 2.77 20 2.79 18 2.79
24 2.81
6 0.911 0.163 0.001- 4 2.77 9 2.77 8 2.77 5 2.77 13 2.77 7 2.77 29 2.79 24 2.79
32 2.80
7 0.661 0.413 0.001- 5 2.77 14 2.77 1 2.77 3 2.77 13 2.77 6 2.77 25 2.79 18 2.79
29 2.80
8 0.161 0.163 0.001- 16 2.77 15 2.77 6 2.77 2 2.77 5 2.77 4 2.77 23 2.79 22 2.80
24 2.80
9 0.911 0.913 0.001- 13 2.77 6 2.77 4 2.77 10 2.77 12 2.77 11 2.77 28 2.79 30 2.80
32 2.80
10 0.910 0.663 0.001- 11 2.77 1 2.77 9 2.77 5 2.77 12 2.78 16 2.78 20 2.80 28 2.80
17 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- 4 2.77 9 2.77 3 2.77 16 2.77 14 2.78 10 2.78 27 2.79 26 2.79
28 2.80
13 0.661 0.163 0.001- 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 7 2.77 31 2.79 29 2.80
30 2.80
14 0.411 0.413 0.001- 13 2.77 7 2.77 15 2.77 16 2.77 3 2.77 12 2.78 27 2.78 25 2.79
31 2.80
15 0.411 0.163 0.001- 11 2.77 2 2.77 8 2.77 13 2.77 16 2.77 14 2.77 22 2.79 31 2.80
21 2.80
16 0.161 0.413 0.001- 8 2.77 15 2.77 5 2.77 12 2.77 14 2.77 10 2.78 27 2.79 20 2.79
22 2.80
17 0.744 0.746 0.080- 19 2.77 21 2.77 40 2.77 36 2.77 30 2.77 38 2.77 28 2.77 20 2.77
18 2.77 1 2.80 10 2.80 11 2.80
18 0.745 0.496 0.080- 41 2.75 36 2.76 20 2.77 25 2.77 24 2.77 29 2.77 17 2.77 19 2.77
44 2.78 5 2.79 7 2.79 1 2.80
19 0.495 0.746 0.080- 45 2.76 41 2.76 17 2.77 21 2.77 38 2.77 23 2.77 18 2.77 26 2.78
25 2.78 1 2.79 3 2.80 2 2.80
20 0.994 0.496 0.080- 34 2.75 18 2.77 24 2.77 36 2.77 17 2.77 28 2.77 27 2.77 22 2.78
35 2.78 5 2.79 16 2.79 10 2.80
21 0.495 0.996 0.080- 30 2.77 17 2.77 19 2.77 37 2.77 39 2.77 23 2.77 31 2.77 38 2.77
22 2.77 11 2.80 15 2.80 2 2.81
22 0.245 0.246 0.080- 33 2.75 35 2.77 27 2.77 23 2.77 31 2.77 21 2.77 39 2.77 24 2.77
20 2.78 15 2.79 8 2.80 16 2.80
23 0.245 0.996 0.080- 45 2.75 24 2.77 22 2.77 21 2.77 19 2.77 39 2.77 32 2.78 26 2.78
46 2.78 4 2.79 8 2.79 2 2.80
24 0.995 0.246 0.080- 35 2.75 44 2.75 23 2.77 20 2.77 18 2.77 29 2.77 22 2.77 46 2.77
32 2.77 6 2.79 8 2.80 5 2.81
25 0.495 0.495 0.080- 43 2.74 41 2.76 42 2.77 18 2.77 29 2.77 31 2.77 27 2.78 19 2.78
26 2.78 7 2.79 14 2.79 3 2.80
26 0.244 0.746 0.080- 43 2.74 45 2.76 32 2.77 28 2.77 27 2.77 47 2.78 19 2.78 25 2.78
23 2.78 4 2.79 3 2.79 12 2.79
27 0.244 0.496 0.079- 43 2.75 34 2.76 22 2.77 20 2.77 28 2.77 31 2.77 33 2.77 26 2.77
25 2.78 14 2.78 16 2.79 12 2.79
28 0.994 0.746 0.080- 34 2.75 32 2.77 40 2.77 17 2.77 30 2.77 26 2.77 20 2.77 27 2.77
47 2.78 9 2.79 10 2.80 12 2.80
29 0.745 0.245 0.080- 42 2.74 44 2.76 30 2.77 32 2.77 31 2.77 25 2.77 24 2.77 18 2.77
48 2.78 6 2.79 13 2.80 7 2.80
30 0.744 0.996 0.080- 40 2.76 31 2.77 37 2.77 21 2.77 29 2.77 17 2.77 28 2.77 32 2.77
48 2.77 9 2.80 13 2.80 11 2.80
31 0.495 0.245 0.080- 33 2.75 42 2.76 30 2.77 21 2.77 22 2.77 29 2.77 25 2.77 27 2.77
37 2.78 13 2.79 15 2.80 14 2.80
32 0.995 0.995 0.080- 47 2.76 48 2.76 46 2.76 26 2.77 28 2.77 29 2.77 30 2.77 24 2.77
23 2.78 9 2.80 6 2.80 4 2.80
33 0.328 0.328 0.157- 22 2.75 49 2.75 31 2.75 39 2.76 37 2.77 27 2.77 35 2.78 34 2.78
51 2.78 43 2.79 42 2.79 50 2.83
34 0.077 0.578 0.156- 20 2.75 28 2.75 27 2.76 36 2.77 35 2.78 40 2.78 33 2.78 47 2.78
53 2.78 43 2.78 51 2.80 55 2.81
35 0.077 0.328 0.157- 24 2.75 44 2.75 51 2.75 46 2.76 22 2.77 39 2.77 36 2.77 34 2.78
33 2.78 20 2.78 58 2.81 57 2.82
36 0.828 0.578 0.157- 41 2.76 18 2.76 17 2.77 34 2.77 55 2.77 20 2.77 35 2.77 38 2.77
44 2.77 40 2.78 64 2.81 58 2.81
37 0.578 0.078 0.158- 40 2.76 33 2.77 30 2.77 38 2.77 21 2.77 39 2.77 42 2.77 31 2.78
48 2.78 52 2.79 50 2.80 56 2.80
38 0.578 0.829 0.158- 41 2.77 37 2.77 40 2.77 17 2.77 19 2.77 21 2.77 45 2.77 36 2.77
39 2.77 61 2.80 56 2.80 64 2.81
39 0.328 0.079 0.158- 45 2.75 33 2.76 37 2.77 35 2.77 21 2.77 46 2.77 22 2.77 38 2.77
23 2.77 61 2.80 50 2.80 57 2.81
40 0.827 0.829 0.158- 30 2.76 48 2.76 37 2.76 17 2.77 38 2.77 28 2.77 47 2.77 55 2.77
34 2.78 36 2.78 54 2.81 56 2.81
41 0.579 0.579 0.157- 62 2.75 18 2.75 36 2.76 19 2.76 25 2.76 38 2.77 43 2.78 42 2.78
60 2.78 44 2.78 45 2.80 64 2.82
42 0.580 0.328 0.157- 29 2.74 31 2.76 49 2.76 48 2.76 25 2.77 44 2.77 37 2.77 41 2.78
60 2.78 33 2.79 43 2.79 52 2.81
43 0.328 0.579 0.156- 25 2.74 26 2.74 27 2.75 47 2.77 41 2.78 49 2.78 34 2.78 53 2.78
33 2.79 62 2.79 42 2.79 45 2.79
44 0.830 0.327 0.158- 35 2.75 24 2.75 46 2.76 60 2.76 29 2.76 48 2.77 42 2.77 36 2.77
18 2.78 41 2.78 58 2.80 59 2.82
45 0.327 0.831 0.157- 62 2.74 23 2.75 46 2.75 39 2.75 19 2.76 26 2.76 38 2.77 47 2.77
43 2.79 41 2.80 61 2.82 63 2.82
46 0.078 0.079 0.158- 45 2.75 44 2.76 35 2.76 32 2.76 47 2.77 48 2.77 39 2.77 24 2.77
23 2.78 57 2.79 63 2.80 59 2.81
47 0.078 0.829 0.158- 53 2.75 32 2.76 48 2.76 46 2.77 45 2.77 40 2.77 43 2.77 28 2.78
26 2.78 34 2.78 63 2.81 54 2.81
48 0.829 0.078 0.158- 42 2.76 47 2.76 32 2.76 40 2.76 44 2.77 46 2.77 30 2.77 37 2.78
29 2.78 52 2.79 59 2.80 54 2.80
49 0.412 0.410 0.234- 33 2.75 42 2.76 50 2.77 52 2.77 43 2.78 53 2.79 51 2.79 60 2.80
62 2.83
50 0.412 0.161 0.237- 61 2.75 56 2.76 49 2.77 57 2.78 52 2.78 51 2.78 39 2.80 37 2.80
33 2.83
51 0.160 0.410 0.235- 58 2.75 35 2.75 57 2.76 50 2.78 33 2.78 55 2.79 49 2.79 34 2.80
53 2.80
52 0.662 0.161 0.237- 54 2.76 56 2.77 59 2.77 49 2.77 50 2.78 60 2.79 48 2.79 37 2.79
42 2.81
53 0.161 0.662 0.235- 47 2.75 54 2.77 63 2.78 34 2.78 43 2.78 49 2.79 55 2.79 62 2.80
51 2.80
54 0.911 0.912 0.237- 52 2.76 53 2.77 59 2.77 56 2.77 55 2.77 63 2.78 48 2.80 40 2.81
47 2.81
55 0.909 0.663 0.235- 64 2.75 56 2.76 36 2.77 54 2.77 58 2.77 40 2.77 51 2.79 53 2.79
34 2.81
56 0.661 0.912 0.237- 55 2.76 50 2.76 61 2.76 64 2.77 52 2.77 54 2.77 38 2.80 37 2.80
40 2.81
57 0.161 0.161 0.237- 63 2.75 51 2.76 61 2.76 59 2.77 58 2.77 50 2.78 46 2.79 39 2.81
35 2.82
58 0.911 0.411 0.237- 60 2.75 51 2.75 55 2.77 64 2.77 59 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.912 0.161 0.237- 63 2.76 60 2.76 57 2.77 52 2.77 54 2.77 58 2.77 48 2.80 46 2.81
44 2.82
60 0.664 0.411 0.235- 58 2.75 66 2.76 59 2.76 44 2.76 64 2.77 42 2.78 41 2.78 52 2.79
49 2.80 62 2.81
61 0.411 0.913 0.237- 62 2.74 50 2.75 57 2.76 56 2.76 63 2.77 64 2.78 39 2.80 38 2.80
45 2.82
62 0.411 0.666 0.234- 66 2.14 61 2.74 45 2.74 41 2.75 64 2.75 63 2.76 43 2.79 53 2.80
60 2.81 49 2.83
63 0.161 0.913 0.237- 57 2.75 62 2.76 59 2.76 61 2.77 53 2.78 54 2.78 46 2.80 47 2.81
45 2.82
64 0.661 0.662 0.237- 55 2.75 62 2.75 56 2.77 60 2.77 58 2.77 61 2.78 38 2.81 36 2.81
41 2.82
65 0.535 0.424 0.330- 69 1.01 71 1.57 66 1.65 73 1.97
66 0.466 0.570 0.300- 69 1.01 65 1.65 62 2.14 60 2.76
67 0.248 0.503 0.329- 70 0.97 68 1.56
68 0.107 0.642 0.328- 70 0.98 67 1.56
69 0.445 0.506 0.319- 65 1.01 66 1.01
70 0.153 0.544 0.318- 67 0.97 68 0.98
71 0.589 0.339 0.376- 65 1.57
72 0.348 0.456 0.402-
73 0.471 0.468 0.394- 65 1.97
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6660
direct lattice vectors reciprocal lattice vectors
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
position of ions in fractional coordinates (direct lattice)
0.660646120 0.662975350 0.000802380
0.411030130 0.912881190 0.000658390
0.410946140 0.663069380 0.000861510
0.160715800 0.912927170 0.001001360
0.910619530 0.412984070 0.000894250
0.911043510 0.162698240 0.001254570
0.660883640 0.412916380 0.000960530
0.160937230 0.163024330 0.000901180
0.910728320 0.912980300 0.001139840
0.910455540 0.663115530 0.000671080
0.660678400 0.912942810 0.000825830
0.160845220 0.663004360 0.000681670
0.660857890 0.162758350 0.001060240
0.411158890 0.412693350 0.000871710
0.410945450 0.162714760 0.000931850
0.160872580 0.412731110 0.000675130
0.744229270 0.745909810 0.079833050
0.744606660 0.495580490 0.079870720
0.494625460 0.745981610 0.079785590
0.994188070 0.495767000 0.079507860
0.494631670 0.995707740 0.080011730
0.244768740 0.245742930 0.079893800
0.244537160 0.996202870 0.079648740
0.994691450 0.245619300 0.080049380
0.494807790 0.495464910 0.079671490
0.244287990 0.745847850 0.079639220
0.244389230 0.495530390 0.079259080
0.994263420 0.745793060 0.079725590
0.744715450 0.245409180 0.080049650
0.744260400 0.995805600 0.080143860
0.494761380 0.245499540 0.079972410
0.994533100 0.995482550 0.080406060
0.328067560 0.327788130 0.157024690
0.077381540 0.578449900 0.156481460
0.077426740 0.328125700 0.157410990
0.827612770 0.578284860 0.157410080
0.577871940 0.078466680 0.157946790
0.578000220 0.828671310 0.157798420
0.327838890 0.078881480 0.157802650
0.827489020 0.829480190 0.157567030
0.578754860 0.578665910 0.157051230
0.579645870 0.327573130 0.157096230
0.328033500 0.579023360 0.156265930
0.829561340 0.327250950 0.157573490
0.326772610 0.831261790 0.156854800
0.077997160 0.078707830 0.157985750
0.077778280 0.829129590 0.157729070
0.828524590 0.078257240 0.158113280
0.411607660 0.410387570 0.234020850
0.411662500 0.160559760 0.237223960
0.159770750 0.410363270 0.235036490
0.662075920 0.160657510 0.236734320
0.160940690 0.662430400 0.234599770
0.911053440 0.911575690 0.237376130
0.909148180 0.662510940 0.235455600
0.661037620 0.911716880 0.237209380
0.161139260 0.160972650 0.237126890
0.911155840 0.411459970 0.237036070
0.911637270 0.161088460 0.237454920
0.663731900 0.411096720 0.235243500
0.411244650 0.912837900 0.237038190
0.411436810 0.666079790 0.233863160
0.161168110 0.912654580 0.237182170
0.661495510 0.662044000 0.237148550
0.534592390 0.423744790 0.329922180
0.465588440 0.569820240 0.300118350
0.248221270 0.502553280 0.328782340
0.106508680 0.642410630 0.327650750
0.444528390 0.506222280 0.319402640
0.153053230 0.544295710 0.318156020
0.589471130 0.339214880 0.376059920
0.348457070 0.455824150 0.402098140
0.471018960 0.468017860 0.394069440
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420550
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 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)
0.66064612 0.66297535 0.00080238
0.41103013 0.91288119 0.00065839
0.41094614 0.66306938 0.00086151
0.16071580 0.91292717 0.00100136
0.91061953 0.41298407 0.00089425
0.91104351 0.16269824 0.00125457
0.66088364 0.41291638 0.00096053
0.16093723 0.16302433 0.00090118
0.91072832 0.91298030 0.00113984
0.91045554 0.66311553 0.00067108
0.66067840 0.91294281 0.00082583
0.16084522 0.66300436 0.00068167
0.66085789 0.16275835 0.00106024
0.41115889 0.41269335 0.00087171
0.41094545 0.16271476 0.00093185
0.16087258 0.41273111 0.00067513
0.74422927 0.74590981 0.07983305
0.74460666 0.49558049 0.07987072
0.49462546 0.74598161 0.07978559
0.99418807 0.49576700 0.07950786
0.49463167 0.99570774 0.08001173
0.24476874 0.24574293 0.07989380
0.24453716 0.99620287 0.07964874
0.99469145 0.24561930 0.08004938
0.49480779 0.49546491 0.07967149
0.24428799 0.74584785 0.07963922
0.24438923 0.49553039 0.07925908
0.99426342 0.74579306 0.07972559
0.74471545 0.24540918 0.08004965
0.74426040 0.99580560 0.08014386
0.49476138 0.24549954 0.07997241
0.99453310 0.99548255 0.08040606
0.32806756 0.32778813 0.15702469
0.07738154 0.57844990 0.15648146
0.07742674 0.32812570 0.15741099
0.82761277 0.57828486 0.15741008
0.57787194 0.07846668 0.15794679
0.57800022 0.82867131 0.15779842
0.32783889 0.07888148 0.15780265
0.82748902 0.82948019 0.15756703
0.57875486 0.57866591 0.15705123
0.57964587 0.32757313 0.15709623
0.32803350 0.57902336 0.15626593
0.82956134 0.32725095 0.15757349
0.32677261 0.83126179 0.15685480
0.07799716 0.07870783 0.15798575
0.07777828 0.82912959 0.15772907
0.82852459 0.07825724 0.15811328
0.41160766 0.41038757 0.23402085
0.41166250 0.16055976 0.23722396
0.15977075 0.41036327 0.23503649
0.66207592 0.16065751 0.23673432
0.16094069 0.66243040 0.23459977
0.91105344 0.91157569 0.23737613
0.90914818 0.66251094 0.23545560
0.66103762 0.91171688 0.23720938
0.16113926 0.16097265 0.23712689
0.91115584 0.41145997 0.23703607
0.91163727 0.16108846 0.23745492
0.66373190 0.41109672 0.23524350
0.41124465 0.91283790 0.23703819
0.41143681 0.66607979 0.23386316
0.16116811 0.91265458 0.23718217
0.66149551 0.66204400 0.23714855
0.53459239 0.42374479 0.32992218
0.46558844 0.56982024 0.30011835
0.24822127 0.50255328 0.32878234
0.10650868 0.64241063 0.32765075
0.44452839 0.50622228 0.31940264
0.15305323 0.54429571 0.31815602
0.58947113 0.33921488 0.37605992
0.34845707 0.45582415 0.40209814
0.47101896 0.46801786 0.39406944
position of ions in cartesian coordinates (Angst):
10.99968707 6.36558198 0.02331107
9.61756011 8.76506201 0.01912782
8.23180984 6.36648481 0.02502894
6.84260528 8.76550349 0.02909192
12.38530307 3.96528160 0.02598012
11.00255690 1.56215308 0.03644828
9.61613122 3.96463167 0.02790571
2.68801193 1.56528405 0.02618145
15.15821293 8.76601362 0.03311510
13.77007598 6.36692793 0.01949649
12.38572688 8.76565366 0.02399235
5.45860574 6.36586052 0.01980416
8.22910739 1.56273023 0.03080253
6.84622176 3.96249024 0.02532528
5.45811175 1.56231170 0.02707249
4.07153202 3.96285279 0.01961415
12.38610799 7.16188022 2.31934265
11.00260419 4.75833413 2.32043705
9.61917375 7.16256961 2.31796382
13.77072201 4.76012492 2.30989509
11.00358673 9.56032415 2.32453373
4.07598978 2.35950970 2.32110758
8.23355886 9.56507816 2.31398800
12.38962185 2.35832266 2.32562755
8.23246862 4.75722439 2.31464894
6.84296599 7.16128531 2.31371142
5.45646630 4.75785310 2.30266743
15.15756418 7.16075924 2.31622067
9.61699838 2.35630518 2.32563540
13.77173775 9.56126376 2.32837243
6.84628373 2.35717278 2.32339139
16.54469511 9.55816198 2.33598997
5.45432879 3.14726967 4.56194596
4.06452898 5.55400779 4.54616382
2.67737062 3.15051087 4.57316891
12.38135203 5.55242316 4.57314247
6.84178394 0.75340069 4.58873519
11.00192746 7.95651778 4.58442468
4.07199217 0.75738340 4.58454757
13.77246859 7.96428427 4.57770224
9.62440183 5.55608182 4.56271701
8.24236029 3.14520534 4.56402437
6.84666092 5.55951389 4.53990215
11.01136190 3.14211192 4.57788992
8.23095249 7.98139037 4.55701025
1.30105950 0.75571610 4.58986707
5.45855774 7.96091797 4.58240990
9.61958356 0.75138974 4.59357212
6.83841525 3.94035121 6.79887011
5.45411548 1.54162039 6.89192818
4.04619014 3.94011789 6.82837690
8.23096567 1.54255894 6.87770296
5.45648249 6.36034962 6.81568913
15.15403112 8.75252721 6.89634908
13.75222990 6.36112293 6.84055306
12.38291363 8.75388285 6.89150460
2.67887843 1.54558476 6.88910806
12.38280031 3.95064790 6.88646952
11.00021612 1.54669672 6.89863812
9.63762240 3.94716014 6.83439104
9.61969850 8.76464636 6.88653111
8.25393790 6.39538938 6.79428883
6.84610891 8.76288621 6.89071408
11.00394128 6.35663959 6.88973734
8.27597962 4.06860104 9.58503504
8.32070163 5.47114980 8.71916190
5.53788277 4.82528363 9.55191994
4.74202171 6.16812907 9.51904452
7.73465892 4.86051167 9.27941703
4.71416136 5.22607509 9.24319972
8.41582740 3.25698403 10.92544766
6.39014641 4.37661219 11.68192076
7.81657293 4.49369054 11.44866766
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4612 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4229102E+04 (-0.2538965E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14407.453805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005084 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737696
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404364.85815503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22502206
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00505104
eigenvalues EBANDS = 2468.86592260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.10233432 eV
energy without entropy = 4229.09728328 energy(sigma->0) = 4229.10065064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4333395E+04 (-0.3933081E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14407.453805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005084 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737696
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404364.85815503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22502206
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00001181
eigenvalues EBANDS = -1864.52441637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.29304388 eV
energy without entropy = -104.29305569 energy(sigma->0) = -104.29304782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) :-0.3221976E+03 (-0.3015579E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14407.453805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005084 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737696
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404364.85815503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22502206
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01115186
eigenvalues EBANDS = -2186.73311270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.49060016 eV
energy without entropy = -426.50175202 energy(sigma->0) = -426.49431745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8543947E+01 (-0.8441218E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14407.453805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005084 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737696
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404364.85815503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22502206
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01117445
eigenvalues EBANDS = -2195.27708220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03454707 eV
energy without entropy = -435.04572152 energy(sigma->0) = -435.03827188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11192
total energy-change (2. order) :-0.3001013E+00 (-0.2993675E+00)
number of electron 674.0000010 magnetization 69.8703728
augmentation part 188.3134095 magnetization 53.6453569
DIPCOR: dipole corrections for dipol
direction 3 min pos 238,
dipolmoment 0.000000 0.000000 -0.000330 electrons x Angstroem
Tr[quadrupol] -14407.453805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.005084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99829E+01 rms(broyden)= 0.99825E+01
rms(prec ) = 0.10059E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65737696
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404364.85815503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.22502206
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01129518
eigenvalues EBANDS = -2195.57730425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.33464839 eV
energy without entropy = -435.34594357 energy(sigma->0) = -435.33841345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9705
total energy-change (2. order) : 0.4681688E+02 (-0.1116885E+02)
number of electron 674.0000011 magnetization 67.2250136
augmentation part 199.3848146 magnetization 50.3338101
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.872224 electrons x Angstroem
Tr[quadrupol] -14394.034028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022257 eV
added-field ion interaction 7.392062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73595E+01 rms(broyden)= 0.73589E+01
rms(prec ) = 0.79225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8935
0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.02209756
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403522.15082802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.95582561
PAW double counting = 52093.77705531 -50385.89083178
entropy T*S EENTRO = 0.00669727
eigenvalues EBANDS = -2913.59298049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.51777155 eV
energy without entropy = -388.52446881 energy(sigma->0) = -388.52000397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11388
total energy-change (2. order) :-0.4317297E+03 (-0.4624436E+02)
number of electron 674.0000009 magnetization 65.7261047
augmentation part 181.1966221 magnetization 46.8697223
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -6.522543 electrons x Angstroem
Tr[quadrupol] -14399.543724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.244636 eV
added-field ion interaction -327.730821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15517E+02 rms(broyden)= 0.15517E+02
rms(prec ) = 0.20791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5891
1.0444 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1024.67683488
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404290.51600580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.31296482
PAW double counting = 55922.63171994 -54246.95415611
entropy T*S EENTRO = 0.00473454
eigenvalues EBANDS = -2200.75873603
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -820.24745077 eV
energy without entropy = -820.25218531 energy(sigma->0) = -820.24902895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9990
total energy-change (2. order) : 0.3225973E+03 (-0.1108195E+02)
number of electron 674.0000010 magnetization 62.8451867
augmentation part 195.4727108 magnetization 51.0219247
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.957777 electrons x Angstroem
Tr[quadrupol] -14408.386193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.112133 eV
added-field ion interaction 86.687621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92105E+01 rms(broyden)= 0.92102E+01
rms(prec ) = 0.10289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6166
1.3730 0.3145 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.22778037
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404074.22327267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.17060080
PAW double counting = 57907.56335007 -56256.25849499
entropy T*S EENTRO = -0.00643819
eigenvalues EBANDS = -2485.47887219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.65015382 eV
energy without entropy = -497.64371563 energy(sigma->0) = -497.64800775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.6138441E+02 (-0.6639476E+01)
number of electron 674.0000010 magnetization 60.2362189
augmentation part 199.3044414 magnetization 50.2828721
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.793516 electrons x Angstroem
Tr[quadrupol] -14386.617660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018421 eV
added-field ion interaction -28.033099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65420E+01 rms(broyden)= 0.65417E+01
rms(prec ) = 0.89760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.6772 0.6713 0.3633 0.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.60077269
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403451.01060196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81965360
PAW double counting = 60724.96298190 -59103.97004528
entropy T*S EENTRO = -0.01773040
eigenvalues EBANDS = -2907.00597021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.26574667 eV
energy without entropy = -436.24801627 energy(sigma->0) = -436.25983653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) : 0.5845037E+02 (-0.3857485E+01)
number of electron 674.0000010 magnetization 58.0236813
augmentation part 199.6021143 magnetization 42.0085045
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.371323 electrons x Angstroem
Tr[quadrupol] -14421.054540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164509 eV
added-field ion interaction -62.547865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30769E+01 rms(broyden)= 0.30766E+01
rms(prec ) = 0.44481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
1.6956 0.7037 0.7037 0.3315 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1290.93991835
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404225.07307816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.19821303
PAW double counting = 61061.08465573 -59433.28426079
entropy T*S EENTRO = -0.00275641
eigenvalues EBANDS = -2051.03326095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.81537620 eV
energy without entropy = -377.81261979 energy(sigma->0) = -377.81445740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10481
total energy-change (2. order) :-0.1009733E+02 (-0.1944694E+01)
number of electron 674.0000011 magnetization 56.3608753
augmentation part 200.5552456 magnetization 41.0793586
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.583962 electrons x Angstroem
Tr[quadrupol] -14426.082884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009976 eV
added-field ion interaction -25.857016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46507E+01 rms(broyden)= 0.46503E+01
rms(prec ) = 0.61917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
2.1536 0.7382 0.5020 0.5020 0.1213 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.78530005
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404263.92265316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81408735
PAW double counting = 61543.55554608 -59918.09150564
entropy T*S EENTRO = -0.00304731
eigenvalues EBANDS = -2054.40563073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.91271038 eV
energy without entropy = -387.90966307 energy(sigma->0) = -387.91169461
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9927
total energy-change (2. order) : 0.1727246E+02 (-0.5207052E+00)
number of electron 674.0000011 magnetization 55.2770342
augmentation part 200.7373966 magnetization 40.0529254
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.463560 electrons x Angstroem
Tr[quadrupol] -14420.722392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006287 eV
added-field ion interaction -20.525800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22694E+01 rms(broyden)= 0.22693E+01
rms(prec ) = 0.27289E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
2.0643 0.5264 0.5264 0.5946 0.5946 0.1213 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.12020587
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404171.56267917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.67135665
PAW double counting = 62344.49939616 -60728.21048936
entropy T*S EENTRO = -0.00890418
eigenvalues EBANDS = -2125.50432798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.64024900 eV
energy without entropy = -370.63134483 energy(sigma->0) = -370.63728095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10132
total energy-change (2. order) : 0.4629357E+00 (-0.1598284E+00)
number of electron 674.0000011 magnetization 54.2183007
augmentation part 200.9677847 magnetization 37.9761345
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.082282 electrons x Angstroem
Tr[quadrupol] -14415.094132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -2.415847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14816E+01 rms(broyden)= 0.14815E+01
rms(prec ) = 0.17246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6387
2.0640 0.6045 0.6045 0.5459 0.5459 0.1213 0.3567 0.2668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23624733
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -404045.83757525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95169593
PAW double counting = 62248.45948747 -60631.27318492
entropy T*S EENTRO = -0.01024243
eigenvalues EBANDS = -2269.05893441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.17731328 eV
energy without entropy = -370.16707086 energy(sigma->0) = -370.17389914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.4249263E+01 (-0.1429326E+00)
number of electron 674.0000011 magnetization 51.7540099
augmentation part 200.9926039 magnetization 35.9526157
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.090279 electrons x Angstroem
Tr[quadrupol] -14411.052686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000238 eV
added-field ion interaction 2.919977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12953E+01 rms(broyden)= 0.12953E+01
rms(prec ) = 0.13862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6791
2.1390 0.8846 0.8846 0.5823 0.4838 0.4838 0.1213 0.2951 0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.57203098
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403960.19669600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.47493489
PAW double counting = 62233.60605229 -60615.89811858
entropy T*S EENTRO = -0.01113692
eigenvalues EBANDS = -2361.32883613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.42657648 eV
energy without entropy = -374.41543956 energy(sigma->0) = -374.42286417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10783
total energy-change (2. order) :-0.8249419E+01 (-0.2109123E+00)
number of electron 674.0000011 magnetization 49.3655841
augmentation part 201.0717248 magnetization 33.7519750
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.336114 electrons x Angstroem
Tr[quadrupol] -14405.029651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003305 eV
added-field ion interaction 19.896872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14216E+01 rms(broyden)= 0.14215E+01
rms(prec ) = 0.17083E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
2.2453 1.0250 1.0250 0.7090 0.5559 0.5559 0.4330 0.1213 0.2693 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.54585903
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403844.85953676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.96256075
PAW double counting = 62385.68311995 -60768.58667152
entropy T*S EENTRO = -0.00797786
eigenvalues EBANDS = -2495.76854185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.67599526 eV
energy without entropy = -382.66801741 energy(sigma->0) = -382.67333598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10679
total energy-change (2. order) :-0.4177239E+01 (-0.1557119E+00)
number of electron 674.0000011 magnetization 47.5232598
augmentation part 200.6846351 magnetization 32.4809015
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.467514 electrons x Angstroem
Tr[quadrupol] -14403.940123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006394 eV
added-field ion interaction 19.305963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14648E+01 rms(broyden)= 0.14648E+01
rms(prec ) = 0.18376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.2117 0.9809 0.9809 0.9549 0.6128 0.6128 0.1213 0.3971 0.3971 0.2853
0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.95186106
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403853.94063715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.99644826
PAW double counting = 62438.25602377 -60819.80807336
entropy T*S EENTRO = -0.00981596
eigenvalues EBANDS = -2489.65423379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.85323418 eV
energy without entropy = -386.84341822 energy(sigma->0) = -386.84996220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10580
total energy-change (2. order) :-0.2289153E+01 (-0.1015117E+00)
number of electron 674.0000011 magnetization 45.2402653
augmentation part 200.4172357 magnetization 30.0694737
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.407907 electrons x Angstroem
Tr[quadrupol] -14404.799687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004868 eV
added-field ion interaction 24.146793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11921E+01
rms(prec ) = 0.15119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
2.0975 1.7426 0.7141 0.7141 0.8480 0.7138 0.5080 0.5080 0.1213 0.2835
0.2359 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.79421818
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403881.98533414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.48699484
PAW double counting = 62369.76315893 -60749.50678193
entropy T*S EENTRO = -0.00729175
eigenvalues EBANDS = -2469.04254469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14238756 eV
energy without entropy = -389.13509581 energy(sigma->0) = -389.13995698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11154
total energy-change (2. order) :-0.3381503E+01 (-0.1186684E+00)
number of electron 674.0000011 magnetization 42.7850629
augmentation part 200.2885104 magnetization 28.6351125
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.446204 electrons x Angstroem
Tr[quadrupol] -14405.056588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005825 eV
added-field ion interaction 29.076436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83695E+00 rms(broyden)= 0.83693E+00
rms(prec ) = 0.99379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7369
2.3880 1.7929 1.0453 0.7505 0.7505 0.7193 0.4962 0.4962 0.1213 0.3134
0.2565 0.2565 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.72290421
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403885.70539222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.88534713
PAW double counting = 62270.97115427 -60649.46436673
entropy T*S EENTRO = -0.00939940
eigenvalues EBANDS = -2472.27933033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.52389008 eV
energy without entropy = -392.51449067 energy(sigma->0) = -392.52075694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10914
total energy-change (2. order) :-0.3140418E+01 (-0.7815700E-01)
number of electron 674.0000011 magnetization 41.0968189
augmentation part 200.3896275 magnetization 27.9533586
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.627302 electrons x Angstroem
Tr[quadrupol] -14403.855664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011512 eV
added-field ion interaction 40.877537 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73366E+00 rms(broyden)= 0.73365E+00
rms(prec ) = 0.84052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.3922 1.9355 0.8029 0.8029 0.9189 0.8321 0.5079 0.5079 0.1213 0.3331
0.3331 0.2841 0.2311 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.51831704
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403848.67295905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.35993134
PAW double counting = 62258.06429444 -60637.06462794
entropy T*S EENTRO = -0.01177221
eigenvalues EBANDS = -2521.21268459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.66430798 eV
energy without entropy = -395.65253577 energy(sigma->0) = -395.66038391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10582
total energy-change (2. order) :-0.2420861E+01 (-0.3712162E-01)
number of electron 674.0000011 magnetization 39.1242006
augmentation part 200.4832610 magnetization 26.6773899
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.711332 electrons x Angstroem
Tr[quadrupol] -14402.970494
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014803 eV
added-field ion interaction 46.353244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71598E+00 rms(broyden)= 0.71598E+00
rms(prec ) = 0.81276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7318
2.3739 2.0921 0.8881 0.8881 0.8520 0.8520 0.5333 0.5333 0.4315 0.4315
0.1213 0.2921 0.2539 0.2415 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.99073296
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403822.23816490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.40397467
PAW double counting = 62202.30574944 -60581.17240842
entropy T*S EENTRO = -0.01340006
eigenvalues EBANDS = -2553.71684550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.08516882 eV
energy without entropy = -398.07176876 energy(sigma->0) = -398.08070214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.1880019E+01 (-0.4209600E-01)
number of electron 674.0000011 magnetization 33.7782438
augmentation part 200.5166283 magnetization 22.1237666
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.778584 electrons x Angstroem
Tr[quadrupol] -14402.163826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017735 eV
added-field ion interaction 46.089638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70334E+00 rms(broyden)= 0.70334E+00
rms(prec ) = 0.79195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8132
3.0624 2.1982 1.2653 1.2653 0.7553 0.7553 0.6437 0.6437 0.5303 0.5303
0.1213 0.3184 0.2724 0.2428 0.1937 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.72419561
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403804.98247161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.08304806
PAW double counting = 62134.76339232 -60513.20635747
entropy T*S EENTRO = -0.01346916
eigenvalues EBANDS = -2571.68871886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.96518812 eV
energy without entropy = -399.95171897 energy(sigma->0) = -399.96069840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13126
total energy-change (2. order) :-0.3951319E+01 (-0.1997025E+00)
number of electron 674.0000011 magnetization 28.9317439
augmentation part 200.4413421 magnetization 19.0185665
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.850115 electrons x Angstroem
Tr[quadrupol] -14401.573389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021143 eV
added-field ion interaction 50.324043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67111E+00 rms(broyden)= 0.67110E+00
rms(prec ) = 0.73348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
4.3083 2.1019 1.4324 1.4324 0.7592 0.7592 0.6985 0.6985 0.5228 0.5228
0.1213 0.3791 0.3010 0.2751 0.2419 0.1931 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.95519292
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403787.28904068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.37230944
PAW double counting = 61985.47772822 -60362.76776225
entropy T*S EENTRO = -0.01494136
eigenvalues EBANDS = -2596.00518649
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.91650721 eV
energy without entropy = -403.90156585 energy(sigma->0) = -403.91152676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12592
total energy-change (2. order) :-0.3168377E+01 (-0.1293841E+00)
number of electron 674.0000011 magnetization 24.8903472
augmentation part 200.2816470 magnetization 16.7831375
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.805159 electrons x Angstroem
Tr[quadrupol] -14401.394311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018966 eV
added-field ion interaction 33.249019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61876E+00 rms(broyden)= 0.61874E+00
rms(prec ) = 0.66670E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
5.5104 2.2002 1.5625 1.5625 0.7840 0.7840 0.7216 0.7216 0.5277 0.5277
0.4587 0.1213 0.3129 0.2902 0.2670 0.2397 0.1935 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.88234578
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403796.64825566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.93222229
PAW double counting = 61899.94688027 -60276.62458145
entropy T*S EENTRO = -0.02116093
eigenvalues EBANDS = -2570.90752795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.08488466 eV
energy without entropy = -407.06372373 energy(sigma->0) = -407.07783101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12115
total energy-change (2. order) :-0.2538923E+01 (-0.8708405E-01)
number of electron 674.0000011 magnetization 22.4325855
augmentation part 200.1461120 magnetization 16.2035112
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.626693 electrons x Angstroem
Tr[quadrupol] -14402.932580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011490 eV
added-field ion interaction 27.749104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59135E+00 rms(broyden)= 0.59134E+00
rms(prec ) = 0.62935E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9501
6.1504 2.2733 1.6124 1.6124 0.7955 0.7955 0.7219 0.7219 0.5299 0.5299
0.4095 0.1213 0.3238 0.3238 0.2660 0.2364 0.2364 0.1921 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.38990660
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403821.23379618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87415476
PAW double counting = 61801.38540727 -60177.45340299
entropy T*S EENTRO = -0.02726782
eigenvalues EBANDS = -2541.91400197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62380736 eV
energy without entropy = -409.59653954 energy(sigma->0) = -409.61471809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.1087631E+01 (-0.2476092E-01)
number of electron 674.0000011 magnetization 22.0386453
augmentation part 200.0987620 magnetization 16.9366489
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.499545 electrons x Angstroem
Tr[quadrupol] -14403.902603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007301 eV
added-field ion interaction 19.138230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56823E+00 rms(broyden)= 0.56822E+00
rms(prec ) = 0.59637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
6.2544 2.2832 1.6254 1.6254 0.7966 0.7966 0.7196 0.7196 0.5298 0.5298
0.3957 0.1213 0.3017 0.3017 0.2596 0.2356 0.1937 0.1937 0.2111 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.78322148
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403838.50991196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.94401219
PAW double counting = 61739.37441323 -60115.14289177
entropy T*S EENTRO = -0.02695329
eigenvalues EBANDS = -2516.48852152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.71143866 eV
energy without entropy = -410.68448538 energy(sigma->0) = -410.70245423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10785
total energy-change (2. order) :-0.2882539E+00 (-0.2117884E-02)
number of electron 674.0000011 magnetization 21.7698380
augmentation part 200.0897435 magnetization 16.8727511
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.472379 electrons x Angstroem
Tr[quadrupol] -14404.109383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006528 eV
added-field ion interaction 16.688074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56960E+00 rms(broyden)= 0.56960E+00
rms(prec ) = 0.59865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8875
6.1508 2.2671 1.6123 1.6123 0.7975 0.7975 0.7250 0.7250 0.5301 0.5301
0.3232 0.3548 0.3548 0.3571 0.1213 0.2684 0.2684 0.2431 0.2127 0.1926
0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.33383809
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403842.18825504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.66856207
PAW double counting = 61733.31452454 -60109.07008327
entropy T*S EENTRO = -0.02607329
eigenvalues EBANDS = -2510.38739866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.99969258 eV
energy without entropy = -410.97361929 energy(sigma->0) = -410.99100148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10669
total energy-change (2. order) :-0.6776076E-01 (-0.6193015E-03)
number of electron 674.0000011 magnetization 23.7528654
augmentation part 200.0846816 magnetization 18.9890833
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.459570 electrons x Angstroem
Tr[quadrupol] -14404.257911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006179 eV
added-field ion interaction 16.235527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56936E+00 rms(broyden)= 0.56936E+00
rms(prec ) = 0.59727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9369
5.9477 1.9527 2.2446 1.5609 1.5609 0.8117 0.8117 0.7257 0.7257 0.5345
0.5345 0.5438 0.5438 0.3675 0.1213 0.3051 0.2735 0.2553 0.2391 0.1932
0.1971 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.88164112
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403844.44601556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.60611238
PAW double counting = 61728.95251355 -60104.68903596
entropy T*S EENTRO = -0.02590667
eigenvalues EBANDS = -2507.70195519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.06745335 eV
energy without entropy = -411.04154668 energy(sigma->0) = -411.05881779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12301
total energy-change (2. order) : 0.3439386E+00 (-0.4630280E-02)
number of electron 674.0000011 magnetization 28.3884562
augmentation part 200.1153500 magnetization 22.5565850
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.548496 electrons x Angstroem
Tr[quadrupol] -14403.218341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008801 eV
added-field ion interaction 19.377083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55491E+00 rms(broyden)= 0.55491E+00
rms(prec ) = 0.58147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0078
5.7568 4.1229 2.2957 1.5444 1.5444 0.8264 0.8264 0.6668 0.6668 0.6874
0.6874 0.5287 0.5287 0.4251 0.1213 0.3153 0.3153 0.2712 0.2548 0.2397
0.1931 0.1974 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.02057396
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403829.50869415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.97146517
PAW double counting = 61750.91899164 -60126.74850247
entropy T*S EENTRO = -0.02809747
eigenvalues EBANDS = -2525.70444439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.72351471 eV
energy without entropy = -410.69541725 energy(sigma->0) = -410.71414889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15092
total energy-change (2. order) : 0.5728795E+00 (-0.1909510E-01)
number of electron 674.0000011 magnetization 31.0041177
augmentation part 200.1574789 magnetization 22.6529778
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.689557 electrons x Angstroem
Tr[quadrupol] -14401.421324
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013911 eV
added-field ion interaction 24.360468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48721E+00 rms(broyden)= 0.48720E+00
rms(prec ) = 0.49742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0766
6.0020 5.8373 2.3394 1.5459 1.5459 0.8425 0.8425 0.7230 0.7230 0.7049
0.7049 0.5287 0.5287 0.4857 0.4034 0.1213 0.3423 0.2999 0.2726 0.2537
0.2390 0.1931 0.1972 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.99884974
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403806.59931879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.78641998
PAW double counting = 61770.91620885 -60146.58502847
entropy T*S EENTRO = -0.01566024
eigenvalues EBANDS = -2554.00729926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.15063519 eV
energy without entropy = -410.13497495 energy(sigma->0) = -410.14541511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13634
total energy-change (2. order) :-0.3563970E+00 (-0.5798588E-02)
number of electron 674.0000011 magnetization 33.1751007
augmentation part 200.1335955 magnetization 23.8771846
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.723006 electrons x Angstroem
Tr[quadrupol] -14400.931782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015293 eV
added-field ion interaction 25.542117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52731E+00 rms(broyden)= 0.52731E+00
rms(prec ) = 0.53474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
7.2206 5.9629 2.3777 1.5462 1.5462 0.8699 0.8699 0.7634 0.7634 0.7111
0.7111 0.5299 0.5299 0.4593 0.4593 0.1213 0.3527 0.3013 0.2712 0.2566
0.2387 0.1972 0.1931 0.1616 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.17911696
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403803.19332111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68840851
PAW double counting = 61785.37525697 -60160.95752937
entropy T*S EENTRO = -0.01181898
eigenvalues EBANDS = -2558.94233819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50703222 eV
energy without entropy = -410.49521324 energy(sigma->0) = -410.50309256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) : 0.1241131E+00 (-0.2379548E-02)
number of electron 674.0000011 magnetization 24.4472420
augmentation part 200.1357045 magnetization 14.5677023
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.770773 electrons x Angstroem
Tr[quadrupol] -14400.206245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017380 eV
added-field ion interaction 27.229621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58083E+00 rms(broyden)= 0.58083E+00
rms(prec ) = 0.58507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
6.8445 2.3056 2.0482 2.0482 1.5475 1.5475 0.8314 0.8314 0.7558 0.7558
0.7055 0.7055 0.5293 0.5293 0.5234 0.4388 0.1213 0.3442 0.3036 0.2713
0.2562 0.2389 0.1931 0.1973 0.2149 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.86453337
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403793.51276029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99358223
PAW double counting = 61798.64811817 -60174.22537643
entropy T*S EENTRO = -0.01216624
eigenvalues EBANDS = -2570.49404297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38291916 eV
energy without entropy = -410.37075293 energy(sigma->0) = -410.37886375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15737
total energy-change (2. order) :-0.9181088E+00 (-0.3389006E-01)
number of electron 674.0000011 magnetization 15.3702906
augmentation part 200.0710401 magnetization 8.7602489
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.506975 electrons x Angstroem
Tr[quadrupol] -14404.090208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007519 eV
added-field ion interaction 17.910247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51636E+00 rms(broyden)= 0.51634E+00
rms(prec ) = 0.52925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
8.6180 2.8068 2.8068 2.3018 1.5867 1.5867 0.8187 0.8187 0.8880 0.8880
0.6871 0.6871 0.5301 0.5301 0.5373 0.5373 0.1213 0.3674 0.3079 0.2849
0.2767 0.2513 0.2392 0.1931 0.1972 0.1955 0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.55502009
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403848.93304459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.64142613
PAW double counting = 61730.17405474 -60105.66955164
entropy T*S EENTRO = -0.02705395
eigenvalues EBANDS = -2505.39707171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.30102794 eV
energy without entropy = -411.27397399 energy(sigma->0) = -411.29200995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16540
total energy-change (2. order) :-0.1118615E+01 (-0.4403996E-01)
number of electron 674.0000011 magnetization 4.3488523
augmentation part 199.9569059 magnetization 1.9024230
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.141445 electrons x Angstroem
Tr[quadrupol] -14408.530050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000585 eV
added-field ion interaction 3.308850 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56810E+00 rms(broyden)= 0.56807E+00
rms(prec ) = 0.58615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1700
11.0496 3.1482 3.1482 2.3011 1.5767 1.5767 0.9790 0.9790 0.8143 0.8143
0.5300 0.5300 0.6299 0.6299 0.5829 0.5829 0.3907 0.1213 0.3097 0.3097
0.2742 0.2520 0.2520 0.2386 0.1972 0.1931 0.1616 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.96055726
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403914.08143017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.44492038
PAW double counting = 61658.46245901 -60034.02297274
entropy T*S EENTRO = -0.00461044
eigenvalues EBANDS = -2425.53375963
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.41964335 eV
energy without entropy = -412.41503291 energy(sigma->0) = -412.41810653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16279
total energy-change (2. order) :-0.1017038E+01 (-0.4230152E-01)
number of electron 674.0000011 magnetization 2.0400991
augmentation part 199.9742579 magnetization 1.4091313
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.189371 electrons x Angstroem
Tr[quadrupol] -14413.067397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001049 eV
added-field ion interaction -4.429971 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44125E+00 rms(broyden)= 0.44124E+00
rms(prec ) = 0.46973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1718
12.1221 3.0632 3.0632 2.2281 1.5348 1.5348 1.0480 1.0480 0.8101 0.8101
0.6657 0.6348 0.6348 0.5300 0.5300 0.4547 0.4547 0.1213 0.3067 0.3067
0.2877 0.2877 0.2773 0.2480 0.2402 0.1972 0.1931 0.1616 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22127201
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403967.14260658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.45039328
PAW double counting = 61564.58440284 -59940.33833662
entropy T*S EENTRO = 0.00443655
eigenvalues EBANDS = -2364.57143570
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.43668123 eV
energy without entropy = -413.44111777 energy(sigma->0) = -413.43816008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13428
total energy-change (2. order) :-0.4212733E+00 (-0.5484598E-02)
number of electron 674.0000011 magnetization 2.8208032
augmentation part 200.0244767 magnetization 2.8728585
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.252172 electrons x Angstroem
Tr[quadrupol] -14413.876206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001860 eV
added-field ion interaction -5.899107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42767E+00 rms(broyden)= 0.42767E+00
rms(prec ) = 0.45687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
12.6755 2.9810 2.9810 2.1253 1.5758 1.5758 1.1598 1.1598 0.8089 0.8089
0.7204 0.6464 0.6464 0.5259 0.5259 0.5112 0.5112 0.4523 0.3891 0.1213
0.3106 0.2999 0.2744 0.2525 0.2394 0.2263 0.1973 0.1931 0.1616 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.75132557
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403970.85866955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.98878744
PAW double counting = 61580.65663971 -59956.89165117
entropy T*S EENTRO = 0.00074653
eigenvalues EBANDS = -2358.86032607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85795455 eV
energy without entropy = -413.85870108 energy(sigma->0) = -413.85820339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11835
total energy-change (2. order) :-0.1254690E+00 (-0.2517369E-02)
number of electron 674.0000011 magnetization 2.7747952
augmentation part 200.0370075 magnetization 2.6930957
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.256994 electrons x Angstroem
Tr[quadrupol] -14413.826706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001932 eV
added-field ion interaction -6.011906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38522E+00 rms(broyden)= 0.38522E+00
rms(prec ) = 0.41964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
15.8561 2.9373 2.9373 2.0280 2.0280 1.8795 1.2181 1.2181 0.8172 0.8172
0.8339 0.8339 0.7203 0.5294 0.5294 0.5330 0.5330 0.5283 0.3793 0.1213
0.3216 0.3031 0.2734 0.2551 0.2551 0.2392 0.1973 0.1932 0.1906 0.1616
0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.63845388
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403967.63254647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.82783904
PAW double counting = 61627.40601565 -60004.08371906
entropy T*S EENTRO = 0.00084743
eigenvalues EBANDS = -2361.49550699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.98342353 eV
energy without entropy = -413.98427096 energy(sigma->0) = -413.98370601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14226
total energy-change (2. order) :-0.1012178E+01 (-0.8669461E-02)
number of electron 674.0000011 magnetization 1.5358659
augmentation part 200.0524494 magnetization 1.4482555
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.365949 electrons x Angstroem
Tr[quadrupol] -14414.769982
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003918 eV
added-field ion interaction -20.571168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34150E+00 rms(broyden)= 0.34150E+00
rms(prec ) = 0.40311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
18.5159 2.9237 2.9237 2.1750 2.1750 1.6812 1.1978 1.1978 0.9770 0.9770
0.8180 0.8180 0.6802 0.5303 0.5303 0.5359 0.5359 0.4948 0.4948 0.3682
0.1213 0.3096 0.3017 0.2706 0.2592 0.2400 0.2460 0.1972 0.1931 0.1882
0.1616 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.07720633
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403979.60469507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76411983
PAW double counting = 61693.52902330 -60071.12021523
entropy T*S EENTRO = -0.00031548
eigenvalues EBANDS = -2333.99591784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.99560117 eV
energy without entropy = -414.99528569 energy(sigma->0) = -414.99549601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12721
total energy-change (2. order) :-0.1558673E+00 (-0.3614838E-02)
number of electron 674.0000011 magnetization 1.4222084
augmentation part 200.0757816 magnetization 1.5658853
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.435303 electrons x Angstroem
Tr[quadrupol] -14415.245946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005544 eV
added-field ion interaction -30.963681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29039E+00 rms(broyden)= 0.29039E+00
rms(prec ) = 0.34858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
20.2197 2.9591 2.9591 2.2326 2.2326 1.4861 1.2426 1.2426 1.1221 1.1221
0.8143 0.8143 0.5292 0.5292 0.6313 0.5885 0.5885 0.5697 0.5697 0.3758
0.1213 0.3282 0.3141 0.2957 0.2746 0.2515 0.2409 0.2409 0.1972 0.1931
0.1882 0.1616 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.68306772
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403985.86880799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47528068
PAW double counting = 61699.46433667 -60077.51385477
entropy T*S EENTRO = 0.00056990
eigenvalues EBANDS = -2316.74725373
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15146852 eV
energy without entropy = -415.15203842 energy(sigma->0) = -415.15165848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.2611980E+00 (-0.1982872E-02)
number of electron 674.0000011 magnetization 1.1823519
augmentation part 200.0903892 magnetization 1.2527098
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.457695 electrons x Angstroem
Tr[quadrupol] -14415.019437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006129 eV
added-field ion interaction -35.287637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20871E+00 rms(broyden)= 0.20871E+00
rms(prec ) = 0.23907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
21.3733 2.9000 2.9000 2.3277 2.3277 1.5626 1.2976 1.2976 1.1203 1.1203
0.8124 0.8124 0.6875 0.6875 0.5287 0.5287 0.6031 0.5229 0.5229 0.4409
0.3807 0.1213 0.3226 0.3044 0.2833 0.2716 0.2540 0.2397 0.2397 0.1972
0.1931 0.1879 0.1616 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.35852669
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403978.13229192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.06236104
PAW double counting = 61703.52356553 -60081.84337940
entropy T*S EENTRO = 0.00052141
eigenvalues EBANDS = -2319.73716284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.41266650 eV
energy without entropy = -415.41318792 energy(sigma->0) = -415.41284031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) :-0.2624374E+00 (-0.8193501E-03)
number of electron 674.0000011 magnetization 1.2287378
augmentation part 200.0847320 magnetization 1.3040889
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.474902 electrons x Angstroem
Tr[quadrupol] -14415.016206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006598 eV
added-field ion interaction -36.614248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17913E+00 rms(broyden)= 0.17913E+00
rms(prec ) = 0.20295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
21.5658 2.8893 2.8893 2.3169 2.3169 1.6442 1.3360 1.3360 1.1542 1.1542
0.8135 0.8135 0.7322 0.7322 0.5288 0.5288 0.5298 0.5298 0.5494 0.5112
0.3925 0.1213 0.3460 0.3042 0.2878 0.2740 0.2740 0.2501 0.2395 0.2395
0.1972 0.1931 0.1880 0.1616 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.03144617
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403974.69711519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74543479
PAW double counting = 61703.02764538 -60081.37653409
entropy T*S EENTRO = 0.00034843
eigenvalues EBANDS = -2321.76152233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67510386 eV
energy without entropy = -415.67545228 energy(sigma->0) = -415.67522000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10396
total energy-change (2. order) :-0.1569214E+00 (-0.3858260E-03)
number of electron 674.0000011 magnetization 1.2717016
augmentation part 200.0820216 magnetization 1.3072593
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.464546 electrons x Angstroem
Tr[quadrupol] -14414.885490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006313 eV
added-field ion interaction -35.815854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16409E+00 rms(broyden)= 0.16409E+00
rms(prec ) = 0.18787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3683
21.6619 2.8677 2.8677 2.3165 2.3165 1.6948 1.3835 1.3835 1.2037 1.2037
0.8157 0.8157 0.7743 0.7743 0.5296 0.5296 0.5571 0.5571 0.5136 0.5136
0.4759 0.3689 0.1213 0.3054 0.3054 0.2886 0.2761 0.2516 0.2410 0.2410
0.1931 0.1972 0.1982 0.1877 0.1616 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.83012539
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403969.58374563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.55620714
PAW double counting = 61706.59812835 -60084.96344155
entropy T*S EENTRO = -0.00042870
eigenvalues EBANDS = -2327.62406321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83202523 eV
energy without entropy = -415.83159652 energy(sigma->0) = -415.83188233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10990
total energy-change (2. order) :-0.6898730E-01 (-0.4665344E-03)
number of electron 674.0000011 magnetization 1.3296471
augmentation part 200.0848962 magnetization 1.3215868
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.451275 electrons x Angstroem
Tr[quadrupol] -14414.723395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005958 eV
added-field ion interaction -33.446204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13661E+00 rms(broyden)= 0.13661E+00
rms(prec ) = 0.15675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
21.8440 2.8295 2.8295 2.2456 2.2456 2.0700 1.3967 1.3967 1.3025 1.3025
0.9324 0.9324 0.8162 0.8162 0.5294 0.5294 0.5971 0.5971 0.5653 0.5491
0.5491 0.3780 0.1213 0.3501 0.3136 0.2990 0.2778 0.2710 0.2534 0.2394
0.2394 0.1972 0.1931 0.1879 0.1616 0.1661 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.20013033
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403960.71235111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.42859331
PAW double counting = 61714.66991155 -60093.11421080
entropy T*S EENTRO = -0.00089812
eigenvalues EBANDS = -2338.72738067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.90101253 eV
energy without entropy = -415.90011441 energy(sigma->0) = -415.90071315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12652
total energy-change (2. order) :-0.9739322E-01 (-0.1430689E-02)
number of electron 674.0000011 magnetization 1.5297903
augmentation part 200.1101217 magnetization 1.4524601
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.409553 electrons x Angstroem
Tr[quadrupol] -14414.100496
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004907 eV
added-field ion interaction -29.132071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94726E-01 rms(broyden)= 0.94723E-01
rms(prec ) = 0.10812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
21.8882 2.8181 2.8181 2.8736 2.2312 2.2312 1.3291 1.3291 1.1975 1.1975
1.1552 1.1552 0.8148 0.8148 0.6459 0.6459 0.5292 0.5292 0.5876 0.5366
0.5366 0.4377 0.3789 0.1213 0.3215 0.3122 0.2963 0.2727 0.2727 0.2527
0.2392 0.2392 0.1972 0.1931 0.1880 0.1616 0.1662 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.51531425
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403936.16489842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.19216904
PAW double counting = 61730.47959459 -60109.12384628
entropy T*S EENTRO = -0.00188628
eigenvalues EBANDS = -2367.25004564
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99840574 eV
energy without entropy = -415.99651946 energy(sigma->0) = -415.99777698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12004
total energy-change (2. order) :-0.8663865E-01 (-0.8987283E-03)
number of electron 674.0000011 magnetization 1.8563044
augmentation part 200.1377252 magnetization 1.6986726
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.357020 electrons x Angstroem
Tr[quadrupol] -14413.333771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003729 eV
added-field ion interaction -23.264859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74588E-01 rms(broyden)= 0.74585E-01
rms(prec ) = 0.84522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
21.6902 2.7939 2.7939 2.8582 2.6747 2.6747 1.4886 1.4886 1.1981 1.1981
1.1042 1.1042 0.8146 0.8146 0.7331 0.7331 0.5292 0.5292 0.5502 0.5502
0.5673 0.5673 0.1213 0.3872 0.3642 0.3078 0.3078 0.2975 0.2700 0.2700
0.2524 0.2391 0.2391 0.1972 0.1931 0.1880 0.1616 0.1664 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.38370419
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403910.02175664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00260867
PAW double counting = 61739.74851706 -60118.48532405
entropy T*S EENTRO = -0.00183601
eigenvalues EBANDS = -2399.06615060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08504440 eV
energy without entropy = -416.08320838 energy(sigma->0) = -416.08443239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12494
total energy-change (2. order) :-0.1208406E+00 (-0.1237501E-02)
number of electron 674.0000011 magnetization 1.4592257
augmentation part 200.1643475 magnetization 1.1863822
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.259699 electrons x Angstroem
Tr[quadrupol] -14412.126604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001973 eV
added-field ion interaction -12.273938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67216E-01 rms(broyden)= 0.67212E-01
rms(prec ) = 0.73069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
21.9938 3.4018 3.4018 2.8001 2.8001 2.1454 1.6325 1.6325 1.2203 1.2203
1.1020 1.1020 0.8147 0.8147 0.7612 0.7612 0.5292 0.5292 0.5932 0.5932
0.5514 0.5514 0.4549 0.1213 0.3743 0.3536 0.3138 0.2985 0.2985 0.2722
0.2663 0.2528 0.2391 0.2391 0.1972 0.1931 0.1880 0.1616 0.1664 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.37638163
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403874.54633363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79247352
PAW double counting = 61755.76051814 -60134.56754009
entropy T*S EENTRO = -0.00075100
eigenvalues EBANDS = -2445.37582655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20588499 eV
energy without entropy = -416.20513398 energy(sigma->0) = -416.20563465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11782
total energy-change (2. order) :-0.1215113E+00 (-0.7146744E-03)
number of electron 674.0000011 magnetization 0.7485573
augmentation part 200.1858216 magnetization 0.5214104
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.183639 electrons x Angstroem
Tr[quadrupol] -14411.062056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000987 eV
added-field ion interaction -7.583358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53895E-01 rms(broyden)= 0.53892E-01
rms(prec ) = 0.62515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
22.4021 4.5357 3.3421 2.8179 2.8179 1.9829 1.9829 1.5688 1.2659 1.2659
1.1481 1.1481 0.8147 0.8147 0.7962 0.7962 0.5292 0.5292 0.6125 0.6125
0.5472 0.5472 0.5754 0.1213 0.3794 0.3794 0.3120 0.3120 0.2984 0.2780
0.2730 0.2594 0.2526 0.2391 0.2391 0.1972 0.1931 0.1880 0.1616 0.1664
0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06794802
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403847.45545591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61027184
PAW double counting = 61762.91742652 -60141.75159855
entropy T*S EENTRO = -0.00117112
eigenvalues EBANDS = -2477.07001006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32739626 eV
energy without entropy = -416.32622515 energy(sigma->0) = -416.32700589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11607
total energy-change (2. order) :-0.7233468E-01 (-0.6102255E-03)
number of electron 674.0000011 magnetization 0.5503367
augmentation part 200.2018735 magnetization 0.4514154
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.131120 electrons x Angstroem
Tr[quadrupol] -14410.195170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000503 eV
added-field ion interaction -3.849724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37752E-01 rms(broyden)= 0.37749E-01
rms(prec ) = 0.44422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
22.3834 5.2840 3.1639 2.8152 2.8152 2.1912 2.1912 1.3177 1.3177 1.3400
1.1490 1.1490 0.8148 0.8148 0.8335 0.8335 0.6461 0.6461 0.5292 0.5292
0.5473 0.5473 0.5240 0.5240 0.3904 0.1213 0.3633 0.3213 0.3036 0.2973
0.2743 0.2692 0.2547 0.2502 0.2391 0.2391 0.1972 0.1931 0.1880 0.1616
0.1664 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.80206515
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403824.86412638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48266025
PAW double counting = 61770.40573424 -60149.30319437
entropy T*S EENTRO = -0.00154875
eigenvalues EBANDS = -2503.27651407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39973094 eV
energy without entropy = -416.39818219 energy(sigma->0) = -416.39921469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11393
total energy-change (2. order) :-0.5249552E-01 (-0.4482574E-03)
number of electron 674.0000011 magnetization 0.2716271
augmentation part 200.2109934 magnetization 0.2118784
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.091047 electrons x Angstroem
Tr[quadrupol] -14409.327535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000243 eV
added-field ion interaction -2.401538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31980E-01 rms(broyden)= 0.31978E-01
rms(prec ) = 0.34226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
22.8578 6.4652 2.8239 2.8239 2.8983 2.4268 2.4268 1.3691 1.3691 1.1804
1.1804 1.1714 1.1714 0.8147 0.8147 0.8163 0.8163 0.5293 0.5293 0.6227
0.5860 0.5860 0.5465 0.5465 0.4226 0.1213 0.3767 0.3460 0.3053 0.3043
0.3043 0.2721 0.2688 0.2532 0.2392 0.2392 0.2465 0.1972 0.1931 0.1880
0.1616 0.1664 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25051196
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403806.26897450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38727575
PAW double counting = 61781.63456459 -60160.61592740
entropy T*S EENTRO = -0.00178844
eigenvalues EBANDS = -2523.19308142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.45222646 eV
energy without entropy = -416.45043803 energy(sigma->0) = -416.45163032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) :-0.5752419E-01 (-0.5524434E-03)
number of electron 674.0000011 magnetization -0.0839325
augmentation part 200.2170644 magnetization -0.0890508
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.047864 electrons x Angstroem
Tr[quadrupol] -14408.317893
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -1.262498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30614E-01 rms(broyden)= 0.30613E-01
rms(prec ) = 0.32468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4798
23.4912 7.7716 2.8311 2.8311 3.0432 2.3639 2.3639 1.4448 1.4448 1.2318
1.2318 1.2407 1.2407 0.8147 0.8147 0.8355 0.8355 0.5292 0.5292 0.6034
0.6034 0.5964 0.5964 0.5455 0.5455 0.1213 0.3924 0.3719 0.3402 0.3125
0.3043 0.2992 0.2723 0.2683 0.2531 0.2392 0.2392 0.2456 0.1972 0.1931
0.1880 0.1616 0.1664 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.38972725
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403785.92936092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29028431
PAW double counting = 61789.32830788 -60168.33387687
entropy T*S EENTRO = -0.00165906
eigenvalues EBANDS = -2544.60836623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50975066 eV
energy without entropy = -416.50809159 energy(sigma->0) = -416.50919763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.5651220E-01 (-0.2132603E-03)
number of electron 674.0000011 magnetization -0.4120116
augmentation part 200.2189274 magnetization -0.3553433
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.024347 electrons x Angstroem
Tr[quadrupol] -14407.752011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -0.642185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28565E-01 rms(broyden)= 0.28564E-01
rms(prec ) = 0.30724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
23.7074 5.8961 3.0811 2.7122 2.7122 1.9105 1.9105 1.5840 1.1252 1.1252
1.1948 1.1948 0.8329 0.8329 0.6976 0.6976 0.5921 0.5921 0.5709 0.5221
0.5221 0.4256 0.3755 0.3755 0.1285 0.3239 0.3011 0.3011 0.1619 0.1664
0.1659 0.1922 0.1880 0.1972 0.2813 0.2685 0.2386 0.2386 0.2525 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.01009040
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403774.90032152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21376793
PAW double counting = 61788.50254230 -60167.48332930
entropy T*S EENTRO = -0.00159232
eigenvalues EBANDS = -2556.26261334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56626286 eV
energy without entropy = -416.56467054 energy(sigma->0) = -416.56573209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) : 0.1478238E-01 (-0.2526502E-03)
number of electron 674.0000011 magnetization -0.1036073
augmentation part 200.2027566 magnetization 0.0268104
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.070389 electrons x Angstroem
Tr[quadrupol] -14408.190771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -1.856647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26674E-01 rms(broyden)= 0.26672E-01
rms(prec ) = 0.27366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
23.2241 7.3241 2.7441 2.7441 3.0913 1.9887 1.9887 1.6543 1.2545 1.2545
1.1143 1.1143 0.8177 0.8177 0.7436 0.7436 0.5865 0.5865 0.5385 0.5385
0.5759 0.4289 0.3891 0.3891 0.1339 0.3519 0.1620 0.1659 0.1664 0.1879
0.1923 0.1974 0.3105 0.2987 0.2956 0.2828 0.2682 0.2523 0.2386 0.2386
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79550079
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403787.80892124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27039070
PAW double counting = 61770.53588258 -60149.36215874
entropy T*S EENTRO = -0.00103515
eigenvalues EBANDS = -2542.33633240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55148048 eV
energy without entropy = -416.55044532 energy(sigma->0) = -416.55113543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) :-0.3423133E-01 (-0.1155937E-03)
number of electron 674.0000011 magnetization 0.0718947
augmentation part 200.1942814 magnetization 0.1283749
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.066134 electrons x Angstroem
Tr[quadrupol] -14407.905383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000128 eV
added-field ion interaction -1.941707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12003E-01 rms(broyden)= 0.12002E-01
rms(prec ) = 0.13056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4865
22.9385 8.3737 2.7483 2.7483 3.0785 2.0153 2.0153 1.8322 1.1212 1.1212
1.2314 1.2314 1.0266 0.8196 0.8196 0.7314 0.5855 0.5855 0.5336 0.5336
0.5917 0.5917 0.4359 0.1334 0.3824 0.3824 0.3415 0.1620 0.1664 0.1659
0.1879 0.1923 0.1973 0.3051 0.3004 0.2814 0.2814 0.2682 0.2387 0.2387
0.2523 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.71045744
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403784.85301132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24385286
PAW double counting = 61773.39531732 -60152.20531563
entropy T*S EENTRO = -0.00142719
eigenvalues EBANDS = -2545.23077827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58571180 eV
energy without entropy = -416.58428461 energy(sigma->0) = -416.58523607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10732
total energy-change (2. order) :-0.3132852E-01 (-0.8084802E-04)
number of electron 674.0000011 magnetization 0.0451609
augmentation part 200.1879474 magnetization 0.0513250
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.074687 electrons x Angstroem
Tr[quadrupol] -14407.840958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000163 eV
added-field ion interaction -2.415683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92996E-02 rms(broyden)= 0.92986E-02
rms(prec ) = 0.11250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
23.0318 8.9863 2.7488 2.7488 3.0969 2.0783 2.0783 1.9779 1.4547 1.1349
1.1349 1.1594 1.1594 0.8363 0.8363 0.6779 0.6779 0.5950 0.5950 0.5367
0.5367 0.5794 0.4362 0.1305 0.4105 0.3762 0.3762 0.3282 0.1619 0.1665
0.1659 0.1879 0.1923 0.1973 0.3006 0.3006 0.2813 0.2748 0.2681 0.2523
0.2388 0.2388 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23644597
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403785.60638118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22185232
PAW double counting = 61772.95107100 -60151.75575010
entropy T*S EENTRO = -0.00153148
eigenvalues EBANDS = -2544.01793983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61704032 eV
energy without entropy = -416.61550884 energy(sigma->0) = -416.61652983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10803
total energy-change (2. order) :-0.4392505E-01 (-0.5150981E-04)
number of electron 674.0000011 magnetization 0.0181466
augmentation part 200.1879309 magnetization 0.0156842
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.084888 electrons x Angstroem
Tr[quadrupol] -14407.810268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000211 eV
added-field ion interaction -2.998893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76716E-02 rms(broyden)= 0.76707E-02
rms(prec ) = 0.96528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
23.1644 9.6734 2.7470 2.7470 3.1200 2.4230 2.0905 2.0905 1.5770 1.2160
1.2160 1.1110 1.1110 0.8405 0.8405 0.7537 0.7537 0.5859 0.5859 0.5445
0.5445 0.5763 0.5763 0.4318 0.1332 0.3924 0.3796 0.3556 0.1620 0.1659
0.1665 0.1879 0.1922 0.1973 0.3159 0.3011 0.3011 0.2807 0.2691 0.2604
0.2385 0.2385 0.2522 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.65318876
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403786.29700885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18166399
PAW double counting = 61770.29505668 -60149.10420510
entropy T*S EENTRO = -0.00153670
eigenvalues EBANDS = -2542.74331713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66096538 eV
energy without entropy = -416.65942867 energy(sigma->0) = -416.66045314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10496
total energy-change (2. order) :-0.2903121E-01 (-0.2831234E-04)
number of electron 674.0000011 magnetization 0.0107742
augmentation part 200.1894775 magnetization 0.0092139
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.089646 electrons x Angstroem
Tr[quadrupol] -14407.755543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000235 eV
added-field ion interaction -3.434458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72693E-02 rms(broyden)= 0.72690E-02
rms(prec ) = 0.92351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
13.4535 5.5894 2.5382 2.5382 2.4516 2.2113 1.8073 1.5725 1.5725 1.1071
0.8987 0.8987 0.8006 0.8006 0.7776 0.6604 0.5453 0.5453 0.5332 0.5210
0.4306 0.3799 0.3799 0.3353 0.3353 0.1627 0.1661 0.1661 0.1833 0.1931
0.1965 0.2167 0.3019 0.3019 0.2942 0.2675 0.2345 0.2493 0.2555 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.21759907
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403786.02975295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15282962
PAW double counting = 61769.83999998 -60148.66353243
entropy T*S EENTRO = -0.00154338
eigenvalues EBANDS = -2542.56078949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68999659 eV
energy without entropy = -416.68845321 energy(sigma->0) = -416.68948213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.5196029E-02 (-0.1322417E-04)
number of electron 674.0000011 magnetization -0.0198146
augmentation part 200.1916097 magnetization -0.0171528
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.086470 electrons x Angstroem
Tr[quadrupol] -14407.705935
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -3.312783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44336E-02 rms(broyden)= 0.44332E-02
rms(prec ) = 0.51461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
13.9788 6.2697 2.5373 2.5373 2.7755 2.4748 1.8145 1.5755 1.5755 1.0946
0.9394 0.9394 0.9910 0.7780 0.7780 0.6611 0.5403 0.5403 0.5730 0.5730
0.4725 0.4093 0.3722 0.3722 0.3336 0.3308 0.1638 0.1668 0.1668 0.1738
0.1880 0.1953 0.2167 0.3050 0.2993 0.2800 0.2669 0.2351 0.2432 0.2491
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.33929069
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403785.28257856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14929094
PAW double counting = 61770.71359215 -60149.54529342
entropy T*S EENTRO = -0.00153623
eigenvalues EBANDS = -2543.42315118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69519262 eV
energy without entropy = -416.69365638 energy(sigma->0) = -416.69468054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9859
total energy-change (2. order) :-0.9563454E-02 (-0.1467300E-04)
number of electron 674.0000011 magnetization -0.0374112
augmentation part 200.1905627 magnetization -0.0299412
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.092885 electrons x Angstroem
Tr[quadrupol] -14407.724953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000252 eV
added-field ion interaction -3.558531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39924E-02 rms(broyden)= 0.39921E-02
rms(prec ) = 0.51408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
14.2166 6.3595 2.5304 2.5304 3.0704 2.4675 1.7765 1.5735 1.5735 1.1928
0.9486 0.9486 1.0377 0.7630 0.7630 0.6909 0.6320 0.5475 0.5475 0.5633
0.4990 0.4679 0.4055 0.3709 0.3709 0.1650 0.1650 0.1676 0.1648 0.3421
0.1895 0.1955 0.2159 0.3246 0.3025 0.3025 0.2773 0.2667 0.2368 0.2438
0.2491 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09350905
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403786.23759126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14408194
PAW double counting = 61770.88070802 -60149.71739331
entropy T*S EENTRO = -0.00154998
eigenvalues EBANDS = -2542.22171352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70475607 eV
energy without entropy = -416.70320609 energy(sigma->0) = -416.70423941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8186
total energy-change (2. order) :-0.1826510E-02 (-0.3976699E-05)
number of electron 674.0000011 magnetization -0.0169722
augmentation part 200.1906883 magnetization -0.0061321
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.096523 electrons x Angstroem
Tr[quadrupol] -14407.747593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000273 eV
added-field ion interaction -3.985921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27100E-02 rms(broyden)= 0.27097E-02
rms(prec ) = 0.30630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
14.2895 6.7055 2.5364 2.5364 3.1828 2.4170 1.8123 1.5881 1.5881 1.5428
1.1192 0.9268 0.9268 0.9148 0.7861 0.7861 0.6616 0.5357 0.5357 0.5700
0.5700 0.4721 0.4109 0.3740 0.3740 0.3603 0.1610 0.1610 0.1667 0.1647
0.3361 0.1884 0.1954 0.2159 0.3226 0.3062 0.2982 0.2775 0.2665 0.2373
0.2492 0.2434 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.66609874
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403787.08862591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14447101
PAW double counting = 61770.55265069 -60149.38995626
entropy T*S EENTRO = -0.00152986
eigenvalues EBANDS = -2540.94488399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70658258 eV
energy without entropy = -416.70505273 energy(sigma->0) = -416.70607263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8372
total energy-change (2. order) :-0.1931667E-02 (-0.5810285E-05)
number of electron 674.0000011 magnetization 0.0087140
augmentation part 200.1907219 magnetization 0.0140394
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.099788 electrons x Angstroem
Tr[quadrupol] -14407.764048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000291 eV
added-field ion interaction -4.418493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15891E-02 rms(broyden)= 0.15886E-02
rms(prec ) = 0.17486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
14.1408 7.7111 3.2641 2.4773 2.4773 2.2366 2.2366 1.7955 1.5840 1.5840
1.1772 0.9653 0.9653 0.9571 0.7933 0.7933 0.6508 0.5444 0.5444 0.5857
0.5857 0.4999 0.4999 0.4099 0.3740 0.3740 0.1587 0.1587 0.1667 0.1650
0.1884 0.1954 0.3383 0.2148 0.3286 0.3080 0.3018 0.2986 0.2769 0.2665
0.2375 0.2492 0.2435 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.23350813
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403787.94088895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14528665
PAW double counting = 61769.80525662 -60148.63543338
entropy T*S EENTRO = -0.00153293
eigenvalues EBANDS = -2539.66990338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70851425 eV
energy without entropy = -416.70698132 energy(sigma->0) = -416.70800327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7565
total energy-change (2. order) :-0.9084995E-03 (-0.2645287E-05)
number of electron 674.0000011 magnetization 0.0228517
augmentation part 200.1904691 magnetization 0.0220214
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.101927 electrons x Angstroem
Tr[quadrupol] -14407.734715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction -5.425518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14759E-02 rms(broyden)= 0.14755E-02
rms(prec ) = 0.16715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
13.2690 7.1467 3.1235 2.1252 2.1252 2.3753 2.3753 1.8695 1.4394 1.1071
0.9630 0.9630 0.8739 0.7355 0.6368 0.6368 0.5984 0.5984 0.5249 0.5249
0.4395 0.3962 0.3695 0.3583 0.1553 0.1553 0.1653 0.1663 0.1898 0.2038
0.3277 0.3225 0.3016 0.2815 0.2758 0.2655 0.2578 0.2366 0.2483 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.22647068
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403788.45976842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14611183
PAW double counting = 61769.58936186 -60148.41560421
entropy T*S EENTRO = -0.00154111
eigenvalues EBANDS = -2538.14964637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70942275 eV
energy without entropy = -416.70788164 energy(sigma->0) = -416.70890905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6826
total energy-change (2. order) :-0.4974050E-03 (-0.1176419E-05)
number of electron 674.0000011 magnetization 0.0124715
augmentation part 200.1902605 magnetization 0.0079968
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.103600 electrons x Angstroem
Tr[quadrupol] -14407.736117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000314 eV
added-field ion interaction -5.823701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13585E-02 rms(broyden)= 0.13581E-02
rms(prec ) = 0.15761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
13.3104 7.3134 3.1759 2.1390 2.1390 2.5699 2.5699 1.8371 1.4373 1.0191
1.0191 1.1201 0.8941 0.7327 0.6765 0.6765 0.6003 0.6003 0.5854 0.5118
0.5118 0.4438 0.3990 0.3699 0.1559 0.1559 0.1653 0.1663 0.1900 0.2033
0.3320 0.3230 0.3172 0.3009 0.2795 0.2671 0.2577 0.2577 0.2369 0.2468
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82827728
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403788.92463506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14680213
PAW double counting = 61769.58093279 -60148.40621373
entropy T*S EENTRO = -0.00154292
eigenvalues EBANDS = -2537.28873363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70992015 eV
energy without entropy = -416.70837724 energy(sigma->0) = -416.70940585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6576
total energy-change (2. order) :-0.3889492E-03 (-0.7390726E-06)
number of electron 674.0000011 magnetization 0.0036865
augmentation part 200.1903736 magnetization 0.0009093
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.105259 electrons x Angstroem
Tr[quadrupol] -14407.758812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000324 eV
added-field ion interaction -5.916921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92124E-03 rms(broyden)= 0.92067E-03
rms(prec ) = 0.11410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2424
13.6576 7.2277 3.3760 2.1514 2.1514 2.7058 2.6529 1.8299 1.4284 1.1941
1.0112 1.0112 1.0531 0.7411 0.7411 0.7122 0.6045 0.6045 0.5876 0.5398
0.5398 0.4380 0.3975 0.3853 0.3699 0.1565 0.1565 0.1654 0.1664 0.1899
0.2033 0.3242 0.3312 0.3010 0.2940 0.2785 0.2676 0.2587 0.2369 0.2436
0.2491 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.73504737
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403789.42185934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14699960
PAW double counting = 61769.42035578 -60148.24540615
entropy T*S EENTRO = -0.00154738
eigenvalues EBANDS = -2536.69909196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71030910 eV
energy without entropy = -416.70876172 energy(sigma->0) = -416.70979331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5617
total energy-change (2. order) :-0.3844235E-03 (-0.5483422E-06)
number of electron 674.0000011 magnetization -0.0032066
augmentation part 200.1905765 magnetization -0.0045393
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.106657 electrons x Angstroem
Tr[quadrupol] -14407.779948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction -5.995536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48203E-03 rms(broyden)= 0.48094E-03
rms(prec ) = 0.56524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
13.8181 7.2339 3.4086 2.1591 2.1591 2.8699 2.5817 1.9127 1.3862 1.3862
1.0377 1.0377 1.0988 0.8878 0.6682 0.6682 0.7096 0.6131 0.6131 0.5926
0.5048 0.5048 0.4447 0.3995 0.1429 0.3698 0.1588 0.1653 0.1663 0.1891
0.2021 0.3386 0.3260 0.3163 0.3012 0.2793 0.2716 0.2650 0.2367 0.2550
0.2433 0.2475 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65642344
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403789.86363522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14687594
PAW double counting = 61769.29789137 -60148.12338741
entropy T*S EENTRO = -0.00154664
eigenvalues EBANDS = -2536.17850800
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71069353 eV
energy without entropy = -416.70914689 energy(sigma->0) = -416.71017798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) :-0.2075209E-03 (-0.2422040E-06)
number of electron 674.0000011 magnetization 0.0005294
augmentation part 200.1906089 magnetization 0.0009829
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.107479 electrons x Angstroem
Tr[quadrupol] -14407.773840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000338 eV
added-field ion interaction -6.362427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42093E-03 rms(broyden)= 0.41972E-03
rms(prec ) = 0.52201E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
13.8779 7.2000 3.6536 2.1743 2.1743 2.8485 2.5323 2.0129 1.7501 1.3955
1.0190 1.0190 1.1137 0.8754 0.8754 0.6634 0.6634 0.7144 0.6111 0.6111
0.5509 0.5509 0.4210 0.4210 0.3947 0.1437 0.3700 0.1566 0.1654 0.1663
0.1892 0.2021 0.3341 0.3232 0.3118 0.3014 0.2781 0.2695 0.2638 0.2367
0.2427 0.2497 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.28952806
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403790.08908237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14685270
PAW double counting = 61769.38167080 -60148.20825665
entropy T*S EENTRO = -0.00154439
eigenvalues EBANDS = -2535.58526219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71090105 eV
energy without entropy = -416.70935666 energy(sigma->0) = -416.71038625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.2224342E-03 (-0.2602070E-06)
number of electron 674.0000011 magnetization 0.0037266
augmentation part 200.1905077 magnetization 0.0034068
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.108158 electrons x Angstroem
Tr[quadrupol] -14407.784853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000342 eV
added-field ion interaction -6.402577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25023E-03 rms(broyden)= 0.24820E-03
rms(prec ) = 0.28817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1475
11.5753 4.0248 2.1095 2.1095 2.8526 2.5464 2.5464 1.8814 1.8367 1.3077
1.0550 0.9544 0.9544 0.9204 0.6699 0.6699 0.6417 0.5860 0.5860 0.5107
0.5107 0.1291 0.4098 0.4051 0.3727 0.1647 0.1647 0.1661 0.1888 0.3349
0.3325 0.3152 0.2976 0.2833 0.2670 0.2357 0.2418 0.2460 0.2460 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.24937361
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403790.37624059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14716124
PAW double counting = 61769.42509169 -60148.25186704
entropy T*S EENTRO = -0.00154645
eigenvalues EBANDS = -2535.25828893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71112348 eV
energy without entropy = -416.70957703 energy(sigma->0) = -416.71060800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) :-0.1011675E-03 (-0.1613902E-06)
number of electron 674.0000011 magnetization 0.0030997
augmentation part 200.1904049 magnetization 0.0021053
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.108586 electrons x Angstroem
Tr[quadrupol] -14407.791953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000345 eV
added-field ion interaction -6.427920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31214E-03 rms(broyden)= 0.31053E-03
rms(prec ) = 0.33423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1527
11.5879 4.5166 2.8879 2.6782 2.6782 2.0589 2.0589 1.7995 1.7744 1.3326
1.2775 0.9675 0.9675 0.9098 0.6804 0.6804 0.6823 0.6032 0.6032 0.6028
0.5194 0.1263 0.4223 0.4045 0.1646 0.1646 0.1663 0.1886 0.3709 0.3581
0.3348 0.3166 0.3166 0.2929 0.2824 0.2669 0.2357 0.2416 0.2457 0.2457
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.22402765
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403790.57324693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14747747
PAW double counting = 61769.41347674 -60148.23998230
entropy T*S EENTRO = -0.00154596
eigenvalues EBANDS = -2535.03662432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71122465 eV
energy without entropy = -416.70967869 energy(sigma->0) = -416.71070933
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4070
total energy-change (2. order) :-0.3334333E-04 (-0.1111631E-06)
number of electron 674.0000011 magnetization 0.0017490
augmentation part 200.1904051 magnetization 0.0010232
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.107669 electrons x Angstroem
Tr[quadrupol] -14407.994060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000339 eV
added-field ion interaction -2.518726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10099E-02 rms(broyden)= 0.10093E-02
rms(prec ) = 0.14638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1545
11.6802 4.6636 2.2542 2.2542 3.0155 2.7873 2.7873 1.8165 1.5814 1.2649
1.2649 0.9956 0.9956 0.9114 0.6473 0.6473 0.6840 0.6840 0.6731 0.0196
0.6092 0.5207 0.5207 0.4202 0.1650 0.1650 0.1665 0.3864 0.3744 0.3538
0.1876 0.3346 0.3135 0.3040 0.2890 0.2246 0.2790 0.2668 0.2392 0.2496
0.2458 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13322743
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403790.70962148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14765409
PAW double counting = 61769.36050338 -60148.18688957
entropy T*S EENTRO = -0.00154484
eigenvalues EBANDS = -2538.80978000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71125799 eV
energy without entropy = -416.70971316 energy(sigma->0) = -416.71074305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2803
total energy-change (2. order) :-0.3742825E-05 (-0.2229299E-07)
number of electron 674.0000011 magnetization 0.0017490
augmentation part 200.1904051 magnetization 0.0010232
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.107195 electrons x Angstroem
Tr[quadrupol] -14408.090928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -0.588643 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.06331368
Ewald energy TEWEN = 353883.40455968
-Hartree energ DENC = -403790.68388256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14753383
PAW double counting = 61769.33090701 -60148.15713870
entropy T*S EENTRO = -0.00154349
eigenvalues EBANDS = -2540.76564448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71126174 eV
energy without entropy = -416.70971824 energy(sigma->0) = -416.71074724
--------------------------------------------------------------------------------------------------------
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 -73.8606 2 -73.8516 3 -73.8566 4 -73.8625 5 -73.8654
6 -73.8678 7 -73.8621 8 -73.8722 9 -73.8679 10 -73.8494
11 -73.8573 12 -73.8496 13 -73.8661 14 -73.8581 15 -73.8614
16 -73.8542 17 -74.3672 18 -74.3886 19 -74.3738 20 -74.3745
21 -74.3667 22 -74.3907 23 -74.3742 24 -74.4016 25 -74.3826
26 -74.3781 27 -74.3774 28 -74.3714 29 -74.3885 30 -74.3778
31 -74.3845 32 -74.3943 33 -74.4144 34 -74.3759 35 -74.4068
36 -74.3743 37 -74.3693 38 -74.3566 39 -74.3725 40 -74.3687
41 -74.3881 42 -74.3869 43 -74.3865 44 -74.3856 45 -74.3672
46 -74.3802 47 -74.4030 48 -74.3694 49 -73.8996 50 -73.8263
51 -73.9002 52 -73.8561 53 -73.9191 54 -73.8307 55 -73.8745
56 -73.8618 57 -73.8596 58 -73.8508 59 -73.8501 60 -73.8765
61 -73.8735 62 -73.9114 63 -73.8454 64 -73.8517 65 -40.2995
66 -40.0044 67 -39.9841 68 -40.0487 69 -77.1163 70 -76.3511
71 -76.2961 72 -76.3875 73 -94.8836
E-fermi : -0.2063 XC(G=0): -5.1561 alpha+bet : -5.3847
Fermi energy: -0.2062778708
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5450 1.00000
2 -21.4803 1.00000
3 -20.9028 1.00000
4 -20.6046 1.00000
5 -10.7782 1.00000
6 -10.0699 1.00000
7 -9.8140 1.00000
8 -8.7972 1.00000
9 -8.4496 1.00000
10 -7.9876 1.00000
11 -7.9868 1.00000
12 -7.9845 1.00000
13 -7.9770 1.00000
14 -7.9737 1.00000
15 -7.9709 1.00000
16 -7.3396 1.00000
17 -7.2915 1.00000
18 -7.0540 1.00000
19 -7.0522 1.00000
20 -7.0489 1.00000
21 -6.9095 1.00000
22 -6.9092 1.00000
23 -6.9067 1.00000
24 -6.9048 1.00000
25 -6.8969 1.00000
26 -6.8934 1.00000
27 -6.8838 1.00000
28 -6.8796 1.00000
29 -6.8778 1.00000
30 -6.6947 1.00000
31 -6.6253 1.00000
32 -6.5708 1.00000
33 -6.4505 1.00000
34 -6.4472 1.00000
35 -6.4450 1.00000
36 -6.1723 1.00000
37 -6.1612 1.00000
38 -6.1550 1.00000
39 -6.1495 1.00000
40 -6.1387 1.00000
41 -6.1347 1.00000
42 -6.1334 1.00000
43 -6.1332 1.00000
44 -6.1314 1.00000
45 -6.1289 1.00000
46 -6.1267 1.00000
47 -6.1250 1.00000
48 -6.1231 1.00000
49 -6.1196 1.00000
50 -6.1184 1.00000
51 -6.0510 1.00000
52 -6.0336 1.00000
53 -6.0290 1.00000
54 -5.9952 1.00000
55 -5.9797 1.00000
56 -5.9780 1.00000
57 -5.9765 1.00000
58 -5.9747 1.00000
59 -5.9711 1.00000
60 -5.8952 1.00000
61 -5.7976 1.00000
62 -5.7773 1.00000
63 -5.7741 1.00000
64 -5.7727 1.00000
65 -5.7669 1.00000
66 -5.7555 1.00000
67 -5.6655 1.00000
68 -5.6571 1.00000
69 -5.6520 1.00000
70 -5.6508 1.00000
71 -5.6470 1.00000
72 -5.6454 1.00000
73 -5.3313 1.00000
74 -5.3070 1.00000
75 -5.3061 1.00000
76 -5.3031 1.00000
77 -5.3013 1.00000
78 -5.2976 1.00000
79 -5.2476 1.00000
80 -5.2109 1.00000
81 -5.2072 1.00000
82 -5.1656 1.00000
83 -5.1566 1.00000
84 -5.1509 1.00000
85 -5.1420 1.00000
86 -5.1359 1.00000
87 -5.1311 1.00000
88 -5.1137 1.00000
89 -5.1047 1.00000
90 -5.1004 1.00000
91 -5.0985 1.00000
92 -5.0928 1.00000
93 -5.0915 1.00000
94 -5.0399 1.00000
95 -4.7257 1.00000
96 -4.7095 1.00000
97 -4.6921 1.00000
98 -4.6887 1.00000
99 -4.6831 1.00000
100 -4.6756 1.00000
101 -4.6494 1.00000
102 -4.6424 1.00000
103 -4.6386 1.00000
104 -4.6365 1.00000
105 -4.6315 1.00000
106 -4.6296 1.00000
107 -4.6279 1.00000
108 -4.6243 1.00000
109 -4.6233 1.00000
110 -4.6220 1.00000
111 -4.6110 1.00000
112 -4.5978 1.00000
113 -4.5112 1.00000
114 -4.5003 1.00000
115 -4.4967 1.00000
116 -4.4937 1.00000
117 -4.4909 1.00000
118 -4.4906 1.00000
119 -4.3454 1.00000
120 -4.2397 1.00000
121 -4.2141 1.00000
122 -4.2066 1.00000
123 -4.2044 1.00000
124 -4.1897 1.00000
125 -4.1873 1.00000
126 -4.1819 1.00000
127 -4.1770 1.00000
128 -4.1191 1.00000
129 -4.1077 1.00000
130 -4.1065 1.00000
131 -4.0967 1.00000
132 -4.0642 1.00000
133 -4.0579 1.00000
134 -4.0523 1.00000
135 -4.0469 1.00000
136 -4.0355 1.00000
137 -4.0287 1.00000
138 -4.0261 1.00000
139 -3.9079 1.00000
140 -3.8999 1.00000
141 -3.8973 1.00000
142 -3.8919 1.00000
143 -3.8860 1.00000
144 -3.8829 1.00000
145 -3.8802 1.00000
146 -3.8733 1.00000
147 -3.8553 1.00000
148 -3.7723 1.00000
149 -3.7710 1.00000
150 -3.7151 1.00000
151 -3.6706 1.00000
152 -3.6685 1.00000
153 -3.6628 1.00000
154 -3.6520 1.00000
155 -3.6496 1.00000
156 -3.6356 1.00000
157 -3.5908 1.00000
158 -3.5883 1.00000
159 -3.5813 1.00000
160 -3.4711 1.00000
161 -3.4177 1.00000
162 -3.4116 1.00000
163 -3.4087 1.00000
164 -3.4069 1.00000
165 -3.4000 1.00000
166 -3.3930 1.00000
167 -3.3143 1.00000
168 -3.3116 1.00000
169 -3.3066 1.00000
170 -3.3019 1.00000
171 -3.2984 1.00000
172 -3.2866 1.00000
173 -3.2788 1.00000
174 -3.2597 1.00000
175 -3.2479 1.00000
176 -3.2427 1.00000
177 -3.2360 1.00000
178 -3.2272 1.00000
179 -3.2218 1.00000
180 -3.2170 1.00000
181 -3.2111 1.00000
182 -3.2091 1.00000
183 -3.2085 1.00000
184 -3.2047 1.00000
185 -3.1985 1.00000
186 -3.1967 1.00000
187 -3.1934 1.00000
188 -3.1918 1.00000
189 -3.1897 1.00000
190 -3.1880 1.00000
191 -3.1830 1.00000
192 -3.1771 1.00000
193 -3.1688 1.00000
194 -3.1349 1.00000
195 -3.0799 1.00000
196 -3.0691 1.00000
197 -3.0654 1.00000
198 -3.0597 1.00000
199 -3.0550 1.00000
200 -3.0325 1.00000
201 -3.0229 1.00000
202 -3.0128 1.00000
203 -2.9972 1.00000
204 -2.9900 1.00000
205 -2.9890 1.00000
206 -2.9715 1.00000
207 -2.9478 1.00000
208 -2.9385 1.00000
209 -2.9225 1.00000
210 -2.9103 1.00000
211 -2.9059 1.00000
212 -2.8947 1.00000
213 -2.8827 1.00000
214 -2.8737 1.00000
215 -2.8669 1.00000
216 -2.8449 1.00000
217 -2.6449 1.00000
218 -2.5351 1.00000
219 -2.5278 1.00000
220 -2.5174 1.00000
221 -2.5085 1.00000
222 -2.4974 1.00000
223 -2.4957 1.00000
224 -2.4906 1.00000
225 -2.4471 1.00000
226 -2.4365 1.00000
227 -2.4348 1.00000
228 -2.4287 1.00000
229 -2.4249 1.00000
230 -2.4211 1.00000
231 -2.3838 1.00000
232 -2.3772 1.00000
233 -2.3736 1.00000
234 -2.3236 1.00000
235 -2.3101 1.00000
236 -2.2843 1.00000
237 -2.2443 1.00000
238 -2.2376 1.00000
239 -2.2356 1.00000
240 -2.2271 1.00000
241 -2.2211 1.00000
242 -2.2168 1.00000
243 -2.1456 1.00000
244 -2.1386 1.00000
245 -2.1340 1.00000
246 -2.1284 1.00000
247 -2.0867 1.00000
248 -2.0326 1.00000
249 -1.8754 1.00000
250 -1.8587 1.00000
251 -1.8422 1.00000
252 -1.8372 1.00000
253 -1.8350 1.00000
254 -1.8302 1.00000
255 -1.7988 1.00000
256 -1.7848 1.00000
257 -1.7670 1.00000
258 -1.7578 1.00000
259 -1.7564 1.00000
260 -1.7500 1.00000
261 -1.7487 1.00000
262 -1.7458 1.00000
263 -1.7264 1.00000
264 -1.7243 1.00000
265 -1.7191 1.00000
266 -1.7166 1.00000
267 -1.7111 1.00000
268 -1.7031 1.00000
269 -1.5643 1.00000
270 -1.5504 1.00000
271 -1.5421 1.00000
272 -1.5355 1.00000
273 -1.5334 1.00000
274 -1.5327 1.00000
275 -1.5035 1.00000
276 -1.4783 1.00000
277 -1.4748 1.00000
278 -1.4720 1.00000
279 -1.4580 1.00000
280 -1.4390 1.00000
281 -1.4308 1.00000
282 -1.4223 1.00000
283 -1.4191 1.00000
284 -1.4165 1.00000
285 -1.3987 1.00000
286 -1.3888 1.00000
287 -1.3503 1.00000
288 -1.2954 1.00000
289 -1.2809 1.00000
290 -1.2687 1.00000
291 -1.2673 1.00000
292 -1.2529 1.00000
293 -1.2500 1.00000
294 -1.2430 1.00000
295 -1.1555 1.00000
296 -1.1531 1.00000
297 -1.1490 1.00000
298 -0.9729 1.00000
299 -0.9653 1.00000
300 -0.9399 1.00000
301 -0.7501 1.00000
302 -0.7479 1.00000
303 -0.7435 1.00000
304 -0.7406 1.00000
305 -0.7383 1.00000
306 -0.7373 1.00000
307 -0.6789 1.00000
308 -0.6746 1.00000
309 -0.5966 1.00000
310 -0.5516 1.00000
311 -0.5426 1.00000
312 -0.5382 1.00000
313 -0.5322 1.00000
314 -0.5126 1.00000
315 -0.4951 1.00000
316 -0.4286 1.00000
317 -0.4097 1.00000
318 -0.4004 1.00000
319 -0.3381 1.00062
320 -0.3372 1.00067
321 -0.3361 1.00075
322 -0.2305 0.86089
323 -0.2215 0.74465
324 -0.1814 0.13076
325 -0.1796 0.11167
326 -0.1738 0.05891
327 -0.1696 0.02925
328 -0.1644 0.00110
329 -0.1600 -0.01555
330 -0.1572 -0.02310
331 -0.1560 -0.02575
332 -0.1555 -0.02667
333 -0.1488 -0.03449
334 -0.1463 -0.03535
335 -0.1413 -0.03469
336 -0.1121 -0.01145
337 -0.1120 -0.01134
338 -0.1092 -0.00962
339 0.0346 -0.00000
340 0.0536 -0.00000
341 0.0588 -0.00000
342 0.0652 -0.00000
343 0.0685 -0.00000
344 0.0710 -0.00000
345 0.0720 -0.00000
346 0.0923 -0.00000
347 0.0939 -0.00000
348 0.0970 -0.00000
349 0.0989 -0.00000
350 0.1016 -0.00000
351 0.1043 -0.00000
352 0.1225 -0.00000
353 0.1807 -0.00000
354 0.3745 -0.00000
355 0.3769 -0.00000
356 0.3783 -0.00000
357 0.4033 -0.00000
358 0.4038 -0.00000
359 0.4061 -0.00000
360 0.4702 -0.00000
361 0.7362 -0.00000
362 0.7462 -0.00000
363 0.7626 -0.00000
364 1.2418 0.00000
365 1.8542 0.00000
366 1.8558 0.00000
367 1.8563 0.00000
368 1.8590 0.00000
369 1.8598 0.00000
370 1.8629 0.00000
371 2.1121 0.00000
372 2.1525 0.00000
373 2.1627 0.00000
374 2.1745 0.00000
375 2.1914 0.00000
376 2.1960 0.00000
377 2.2178 0.00000
378 2.2514 0.00000
379 2.3154 0.00000
380 2.3823 0.00000
381 2.3974 0.00000
382 2.3983 0.00000
383 2.4009 0.00000
384 2.4292 0.00000
385 2.4501 0.00000
386 2.5278 0.00000
387 2.5345 0.00000
388 2.5405 0.00000
389 2.8698 0.00000
390 2.8789 0.00000
391 2.8867 0.00000
392 3.4674 0.00000
393 3.4985 0.00000
394 3.5162 0.00000
395 3.5223 0.00000
396 3.5491 0.00000
397 3.5878 0.00000
398 4.3630 0.00000
399 4.4064 0.00000
400 4.4706 0.00000
401 4.4864 0.00000
402 4.5416 0.00000
403 4.5921 0.00000
404 4.7783 0.00000
405 5.1669 0.00000
406 5.2164 0.00000
407 5.2313 0.00000
408 5.3477 0.00000
409 5.3677 0.00000
410 5.3881 0.00000
411 5.4109 0.00000
412 5.4240 0.00000
413 5.4783 0.00000
414 5.5272 0.00000
415 5.7421 0.00000
416 5.8227 0.00000
417 5.8353 0.00000
418 5.8917 0.00000
419 5.9384 0.00000
420 5.9429 0.00000
421 5.9634 0.00000
422 6.1546 0.00000
423 6.2863 0.00000
424 6.3211 0.00000
425 6.3810 0.00000
426 6.4016 0.00000
427 6.4122 0.00000
428 6.4544 0.00000
429 6.5447 0.00000
430 6.6272 0.00000
431 6.6624 0.00000
432 6.7952 0.00000
433 6.8131 0.00000
434 6.8358 0.00000
435 6.8979 0.00000
436 6.9729 0.00000
437 7.0068 0.00000
438 7.1041 0.00000
439 7.1392 0.00000
440 7.1713 0.00000
441 7.1876 0.00000
442 7.2167 0.00000
443 7.2600 0.00000
444 7.3219 0.00000
445 7.3457 0.00000
446 7.3859 0.00000
447 7.4339 0.00000
448 7.4724 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5449 1.00000
2 -21.4801 1.00000
3 -20.9027 1.00000
4 -20.6046 1.00000
5 -10.7780 1.00000
6 -10.0669 1.00000
7 -9.5737 1.00000
8 -8.8972 1.00000
9 -8.7960 1.00000
10 -8.2867 1.00000
11 -8.2850 1.00000
12 -8.2101 1.00000
13 -7.5738 1.00000
14 -7.3983 1.00000
15 -7.3957 1.00000
16 -7.2679 1.00000
17 -7.0982 1.00000
18 -7.0622 1.00000
19 -7.0605 1.00000
20 -7.0534 1.00000
21 -7.0464 1.00000
22 -6.8822 1.00000
23 -6.8798 1.00000
24 -6.8243 1.00000
25 -6.7260 1.00000
26 -6.7216 1.00000
27 -6.7019 1.00000
28 -6.6831 1.00000
29 -6.6639 1.00000
30 -6.6552 1.00000
31 -6.6340 1.00000
32 -6.5726 1.00000
33 -6.5519 1.00000
34 -6.5413 1.00000
35 -6.5111 1.00000
36 -6.4426 1.00000
37 -6.4388 1.00000
38 -6.4229 1.00000
39 -6.3340 1.00000
40 -6.3265 1.00000
41 -6.3213 1.00000
42 -6.2969 1.00000
43 -6.2928 1.00000
44 -6.1902 1.00000
45 -6.1808 1.00000
46 -6.1665 1.00000
47 -6.1237 1.00000
48 -6.0815 1.00000
49 -6.0752 1.00000
50 -6.0256 1.00000
51 -6.0128 1.00000
52 -6.0066 1.00000
53 -5.9799 1.00000
54 -5.9690 1.00000
55 -5.9501 1.00000
56 -5.9406 1.00000
57 -5.9301 1.00000
58 -5.9261 1.00000
59 -5.9238 1.00000
60 -5.9157 1.00000
61 -5.9066 1.00000
62 -5.9002 1.00000
63 -5.8934 1.00000
64 -5.8691 1.00000
65 -5.8136 1.00000
66 -5.7943 1.00000
67 -5.7489 1.00000
68 -5.7423 1.00000
69 -5.6827 1.00000
70 -5.6557 1.00000
71 -5.6410 1.00000
72 -5.5748 1.00000
73 -5.5658 1.00000
74 -5.5548 1.00000
75 -5.5500 1.00000
76 -5.4931 1.00000
77 -5.4902 1.00000
78 -5.3694 1.00000
79 -5.3628 1.00000
80 -5.2639 1.00000
81 -5.2517 1.00000
82 -5.2145 1.00000
83 -5.1903 1.00000
84 -5.1859 1.00000
85 -5.1416 1.00000
86 -5.1262 1.00000
87 -5.0852 1.00000
88 -5.0363 1.00000
89 -5.0249 1.00000
90 -5.0155 1.00000
91 -5.0079 1.00000
92 -4.9729 1.00000
93 -4.9694 1.00000
94 -4.9468 1.00000
95 -4.9272 1.00000
96 -4.8965 1.00000
97 -4.8467 1.00000
98 -4.8430 1.00000
99 -4.7888 1.00000
100 -4.7821 1.00000
101 -4.7418 1.00000
102 -4.7382 1.00000
103 -4.7230 1.00000
104 -4.7090 1.00000
105 -4.7005 1.00000
106 -4.6682 1.00000
107 -4.6624 1.00000
108 -4.5906 1.00000
109 -4.5890 1.00000
110 -4.5696 1.00000
111 -4.5426 1.00000
112 -4.5181 1.00000
113 -4.5172 1.00000
114 -4.4739 1.00000
115 -4.4678 1.00000
116 -4.4396 1.00000
117 -4.3693 1.00000
118 -4.3312 1.00000
119 -4.3211 1.00000
120 -4.2901 1.00000
121 -4.2838 1.00000
122 -4.2466 1.00000
123 -4.2157 1.00000
124 -4.1933 1.00000
125 -4.1349 1.00000
126 -4.1260 1.00000
127 -4.1212 1.00000
128 -4.1083 1.00000
129 -4.0907 1.00000
130 -4.0674 1.00000
131 -4.0317 1.00000
132 -4.0190 1.00000
133 -4.0151 1.00000
134 -3.9992 1.00000
135 -3.9933 1.00000
136 -3.9651 1.00000
137 -3.9509 1.00000
138 -3.9323 1.00000
139 -3.9196 1.00000
140 -3.9106 1.00000
141 -3.8972 1.00000
142 -3.8881 1.00000
143 -3.8618 1.00000
144 -3.8405 1.00000
145 -3.8036 1.00000
146 -3.7425 1.00000
147 -3.7283 1.00000
148 -3.7217 1.00000
149 -3.7084 1.00000
150 -3.7001 1.00000
151 -3.6956 1.00000
152 -3.6799 1.00000
153 -3.6683 1.00000
154 -3.6352 1.00000
155 -3.6309 1.00000
156 -3.6091 1.00000
157 -3.5879 1.00000
158 -3.5823 1.00000
159 -3.5730 1.00000
160 -3.5660 1.00000
161 -3.5367 1.00000
162 -3.5213 1.00000
163 -3.4975 1.00000
164 -3.4946 1.00000
165 -3.4903 1.00000
166 -3.4838 1.00000
167 -3.4519 1.00000
168 -3.4428 1.00000
169 -3.4366 1.00000
170 -3.4118 1.00000
171 -3.3967 1.00000
172 -3.3824 1.00000
173 -3.3718 1.00000
174 -3.3548 1.00000
175 -3.3443 1.00000
176 -3.3398 1.00000
177 -3.3234 1.00000
178 -3.3093 1.00000
179 -3.3056 1.00000
180 -3.2933 1.00000
181 -3.2699 1.00000
182 -3.2416 1.00000
183 -3.2153 1.00000
184 -3.2049 1.00000
185 -3.1930 1.00000
186 -3.1859 1.00000
187 -3.1720 1.00000
188 -3.1690 1.00000
189 -3.1546 1.00000
190 -3.1470 1.00000
191 -3.1411 1.00000
192 -3.1356 1.00000
193 -3.1281 1.00000
194 -3.1135 1.00000
195 -3.1083 1.00000
196 -3.0998 1.00000
197 -3.0788 1.00000
198 -3.0347 1.00000
199 -3.0165 1.00000
200 -2.9610 1.00000
201 -2.9535 1.00000
202 -2.9347 1.00000
203 -2.8904 1.00000
204 -2.8584 1.00000
205 -2.8456 1.00000
206 -2.8390 1.00000
207 -2.8287 1.00000
208 -2.8156 1.00000
209 -2.7624 1.00000
210 -2.7279 1.00000
211 -2.7262 1.00000
212 -2.7192 1.00000
213 -2.7104 1.00000
214 -2.6946 1.00000
215 -2.6158 1.00000
216 -2.5659 1.00000
217 -2.5496 1.00000
218 -2.5444 1.00000
219 -2.5358 1.00000
220 -2.5125 1.00000
221 -2.4879 1.00000
222 -2.3972 1.00000
223 -2.3874 1.00000
224 -2.3844 1.00000
225 -2.3795 1.00000
226 -2.3714 1.00000
227 -2.3666 1.00000
228 -2.3636 1.00000
229 -2.3500 1.00000
230 -2.3393 1.00000
231 -2.3363 1.00000
232 -2.3247 1.00000
233 -2.3132 1.00000
234 -2.2820 1.00000
235 -2.2709 1.00000
236 -2.2631 1.00000
237 -2.2499 1.00000
238 -2.1809 1.00000
239 -2.1762 1.00000
240 -2.1607 1.00000
241 -2.1507 1.00000
242 -2.1173 1.00000
243 -2.1046 1.00000
244 -2.0747 1.00000
245 -2.0341 1.00000
246 -1.9950 1.00000
247 -1.9725 1.00000
248 -1.9467 1.00000
249 -1.9269 1.00000
250 -1.9196 1.00000
251 -1.9031 1.00000
252 -1.8887 1.00000
253 -1.8120 1.00000
254 -1.7942 1.00000
255 -1.7900 1.00000
256 -1.7526 1.00000
257 -1.7195 1.00000
258 -1.7139 1.00000
259 -1.6212 1.00000
260 -1.6056 1.00000
261 -1.5976 1.00000
262 -1.5824 1.00000
263 -1.5753 1.00000
264 -1.5603 1.00000
265 -1.5529 1.00000
266 -1.5188 1.00000
267 -1.5072 1.00000
268 -1.4422 1.00000
269 -1.4153 1.00000
270 -1.4014 1.00000
271 -1.3950 1.00000
272 -1.3870 1.00000
273 -1.3785 1.00000
274 -1.3454 1.00000
275 -1.3265 1.00000
276 -1.3185 1.00000
277 -1.3095 1.00000
278 -1.3062 1.00000
279 -1.3008 1.00000
280 -1.2904 1.00000
281 -1.2713 1.00000
282 -1.2647 1.00000
283 -1.2444 1.00000
284 -1.2234 1.00000
285 -1.2120 1.00000
286 -1.1827 1.00000
287 -1.1811 1.00000
288 -1.1527 1.00000
289 -1.1392 1.00000
290 -1.1127 1.00000
291 -1.1008 1.00000
292 -1.0581 1.00000
293 -1.0458 1.00000
294 -1.0433 1.00000
295 -1.0367 1.00000
296 -1.0293 1.00000
297 -0.9983 1.00000
298 -0.8820 1.00000
299 -0.8779 1.00000
300 -0.8367 1.00000
301 -0.8252 1.00000
302 -0.8168 1.00000
303 -0.8128 1.00000
304 -0.7832 1.00000
305 -0.7678 1.00000
306 -0.7538 1.00000
307 -0.7119 1.00000
308 -0.7015 1.00000
309 -0.6830 1.00000
310 -0.6518 1.00000
311 -0.6388 1.00000
312 -0.6316 1.00000
313 -0.6192 1.00000
314 -0.5844 1.00000
315 -0.5727 1.00000
316 -0.5689 1.00000
317 -0.5271 1.00000
318 -0.5176 1.00000
319 -0.5092 1.00000
320 -0.4976 1.00000
321 -0.4590 1.00000
322 -0.4513 1.00000
323 -0.4192 1.00000
324 -0.4165 1.00000
325 -0.3990 1.00000
326 -0.3908 1.00000
327 -0.3834 1.00000
328 -0.3762 1.00001
329 -0.3685 1.00002
330 -0.3414 1.00045
331 -0.3362 1.00074
332 -0.3278 1.00157
333 -0.3254 1.00193
334 -0.3209 1.00277
335 -0.3059 1.00819
336 -0.2947 1.01565
337 -0.2156 0.65513
338 -0.1985 0.36934
339 -0.1941 0.30089
340 -0.1890 0.22574
341 -0.1442 -0.03542
342 -0.1365 -0.03194
343 -0.1306 -0.02703
344 -0.1233 -0.02031
345 -0.1205 -0.01786
346 -0.1120 -0.01136
347 -0.0918 -0.00282
348 -0.0892 -0.00228
349 0.0292 -0.00000
350 0.0674 -0.00000
351 0.0739 -0.00000
352 0.0979 -0.00000
353 0.0990 -0.00000
354 0.1279 -0.00000
355 0.1313 -0.00000
356 0.1423 -0.00000
357 0.3415 -0.00000
358 0.4485 -0.00000
359 0.4654 -0.00000
360 0.4703 -0.00000
361 0.5705 -0.00000
362 0.6090 -0.00000
363 0.6459 -0.00000
364 0.6603 -0.00000
365 0.7187 -0.00000
366 1.2170 0.00000
367 1.3046 0.00000
368 1.4062 0.00000
369 1.4136 0.00000
370 1.5176 0.00000
371 1.5852 0.00000
372 1.6760 0.00000
373 1.7434 0.00000
374 1.7748 0.00000
375 1.7786 0.00000
376 1.8911 0.00000
377 1.9497 0.00000
378 2.1068 0.00000
379 2.1168 0.00000
380 2.2865 0.00000
381 2.3023 0.00000
382 2.7481 0.00000
383 2.7727 0.00000
384 2.8039 0.00000
385 2.8410 0.00000
386 3.0123 0.00000
387 3.0863 0.00000
388 3.3178 0.00000
389 3.3224 0.00000
390 3.3568 0.00000
391 3.3851 0.00000
392 3.7749 0.00000
393 3.8317 0.00000
394 3.9727 0.00000
395 3.9978 0.00000
396 4.0526 0.00000
397 4.1035 0.00000
398 4.1304 0.00000
399 4.2438 0.00000
400 4.2716 0.00000
401 4.7539 0.00000
402 5.0438 0.00000
403 5.0550 0.00000
404 5.1232 0.00000
405 5.1982 0.00000
406 5.2522 0.00000
407 5.3217 0.00000
408 5.3764 0.00000
409 5.4101 0.00000
410 5.4361 0.00000
411 5.4825 0.00000
412 5.5259 0.00000
413 5.5952 0.00000
414 5.7223 0.00000
415 5.7651 0.00000
416 5.8140 0.00000
417 5.8798 0.00000
418 5.9313 0.00000
419 5.9435 0.00000
420 5.9643 0.00000
421 5.9853 0.00000
422 5.9897 0.00000
423 5.9995 0.00000
424 6.0169 0.00000
425 6.0717 0.00000
426 6.0900 0.00000
427 6.2065 0.00000
428 6.3111 0.00000
429 6.3603 0.00000
430 6.4530 0.00000
431 6.5418 0.00000
432 6.6196 0.00000
433 6.6549 0.00000
434 6.6698 0.00000
435 6.7220 0.00000
436 6.7563 0.00000
437 6.7856 0.00000
438 6.8329 0.00000
439 6.8526 0.00000
440 6.8880 0.00000
441 6.9131 0.00000
442 6.9444 0.00000
443 6.9572 0.00000
444 6.9735 0.00000
445 7.0962 0.00000
446 7.1091 0.00000
447 7.2197 0.00000
448 7.3312 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5449 1.00000
2 -21.4802 1.00000
3 -20.9027 1.00000
4 -20.6046 1.00000
5 -10.7780 1.00000
6 -10.0669 1.00000
7 -9.5737 1.00000
8 -8.8963 1.00000
9 -8.7971 1.00000
10 -8.2868 1.00000
11 -8.2841 1.00000
12 -8.2105 1.00000
13 -7.5747 1.00000
14 -7.3981 1.00000
15 -7.3957 1.00000
16 -7.2681 1.00000
17 -7.0981 1.00000
18 -7.0623 1.00000
19 -7.0614 1.00000
20 -7.0506 1.00000
21 -7.0455 1.00000
22 -6.8817 1.00000
23 -6.8793 1.00000
24 -6.8243 1.00000
25 -6.7259 1.00000
26 -6.7237 1.00000
27 -6.7087 1.00000
28 -6.6771 1.00000
29 -6.6617 1.00000
30 -6.6567 1.00000
31 -6.6354 1.00000
32 -6.5721 1.00000
33 -6.5503 1.00000
34 -6.5404 1.00000
35 -6.5115 1.00000
36 -6.4415 1.00000
37 -6.4400 1.00000
38 -6.4226 1.00000
39 -6.3369 1.00000
40 -6.3246 1.00000
41 -6.3208 1.00000
42 -6.2960 1.00000
43 -6.2923 1.00000
44 -6.1912 1.00000
45 -6.1836 1.00000
46 -6.1696 1.00000
47 -6.1334 1.00000
48 -6.0794 1.00000
49 -6.0757 1.00000
50 -6.0202 1.00000
51 -6.0125 1.00000
52 -5.9900 1.00000
53 -5.9807 1.00000
54 -5.9743 1.00000
55 -5.9553 1.00000
56 -5.9481 1.00000
57 -5.9333 1.00000
58 -5.9253 1.00000
59 -5.9222 1.00000
60 -5.9115 1.00000
61 -5.9050 1.00000
62 -5.8988 1.00000
63 -5.8934 1.00000
64 -5.8420 1.00000
65 -5.8182 1.00000
66 -5.8104 1.00000
67 -5.7498 1.00000
68 -5.7443 1.00000
69 -5.6763 1.00000
70 -5.6567 1.00000
71 -5.6452 1.00000
72 -5.5745 1.00000
73 -5.5686 1.00000
74 -5.5550 1.00000
75 -5.5534 1.00000
76 -5.4937 1.00000
77 -5.4904 1.00000
78 -5.3741 1.00000
79 -5.3637 1.00000
80 -5.2793 1.00000
81 -5.2470 1.00000
82 -5.2025 1.00000
83 -5.1909 1.00000
84 -5.1821 1.00000
85 -5.1393 1.00000
86 -5.1329 1.00000
87 -5.0835 1.00000
88 -5.0375 1.00000
89 -5.0305 1.00000
90 -5.0152 1.00000
91 -5.0013 1.00000
92 -4.9703 1.00000
93 -4.9674 1.00000
94 -4.9419 1.00000
95 -4.9334 1.00000
96 -4.8945 1.00000
97 -4.8461 1.00000
98 -4.8417 1.00000
99 -4.7887 1.00000
100 -4.7823 1.00000
101 -4.7416 1.00000
102 -4.7403 1.00000
103 -4.7189 1.00000
104 -4.7076 1.00000
105 -4.7033 1.00000
106 -4.6677 1.00000
107 -4.6633 1.00000
108 -4.5902 1.00000
109 -4.5851 1.00000
110 -4.5598 1.00000
111 -4.5520 1.00000
112 -4.5276 1.00000
113 -4.5143 1.00000
114 -4.4710 1.00000
115 -4.4680 1.00000
116 -4.4408 1.00000
117 -4.3598 1.00000
118 -4.3307 1.00000
119 -4.3259 1.00000
120 -4.2997 1.00000
121 -4.2848 1.00000
122 -4.2515 1.00000
123 -4.2152 1.00000
124 -4.1886 1.00000
125 -4.1345 1.00000
126 -4.1268 1.00000
127 -4.1212 1.00000
128 -4.0974 1.00000
129 -4.0904 1.00000
130 -4.0718 1.00000
131 -4.0366 1.00000
132 -4.0204 1.00000
133 -4.0149 1.00000
134 -4.0004 1.00000
135 -3.9914 1.00000
136 -3.9678 1.00000
137 -3.9470 1.00000
138 -3.9361 1.00000
139 -3.9210 1.00000
140 -3.9072 1.00000
141 -3.8956 1.00000
142 -3.8821 1.00000
143 -3.8545 1.00000
144 -3.8304 1.00000
145 -3.8010 1.00000
146 -3.7473 1.00000
147 -3.7291 1.00000
148 -3.7192 1.00000
149 -3.7135 1.00000
150 -3.7039 1.00000
151 -3.6999 1.00000
152 -3.6869 1.00000
153 -3.6676 1.00000
154 -3.6335 1.00000
155 -3.6325 1.00000
156 -3.6080 1.00000
157 -3.5852 1.00000
158 -3.5797 1.00000
159 -3.5718 1.00000
160 -3.5649 1.00000
161 -3.5364 1.00000
162 -3.5104 1.00000
163 -3.4996 1.00000
164 -3.4944 1.00000
165 -3.4913 1.00000
166 -3.4779 1.00000
167 -3.4511 1.00000
168 -3.4408 1.00000
169 -3.4383 1.00000
170 -3.4114 1.00000
171 -3.3894 1.00000
172 -3.3810 1.00000
173 -3.3649 1.00000
174 -3.3475 1.00000
175 -3.3440 1.00000
176 -3.3302 1.00000
177 -3.3205 1.00000
178 -3.3159 1.00000
179 -3.3039 1.00000
180 -3.2964 1.00000
181 -3.2761 1.00000
182 -3.2399 1.00000
183 -3.2163 1.00000
184 -3.2087 1.00000
185 -3.1936 1.00000
186 -3.1870 1.00000
187 -3.1777 1.00000
188 -3.1645 1.00000
189 -3.1553 1.00000
190 -3.1497 1.00000
191 -3.1419 1.00000
192 -3.1354 1.00000
193 -3.1345 1.00000
194 -3.1180 1.00000
195 -3.1037 1.00000
196 -3.0967 1.00000
197 -3.0822 1.00000
198 -3.0461 1.00000
199 -3.0353 1.00000
200 -2.9625 1.00000
201 -2.9410 1.00000
202 -2.9245 1.00000
203 -2.9180 1.00000
204 -2.8591 1.00000
205 -2.8480 1.00000
206 -2.8394 1.00000
207 -2.8258 1.00000
208 -2.8166 1.00000
209 -2.7833 1.00000
210 -2.7287 1.00000
211 -2.7239 1.00000
212 -2.7209 1.00000
213 -2.7127 1.00000
214 -2.6711 1.00000
215 -2.6151 1.00000
216 -2.5644 1.00000
217 -2.5475 1.00000
218 -2.5425 1.00000
219 -2.5393 1.00000
220 -2.5294 1.00000
221 -2.4931 1.00000
222 -2.3927 1.00000
223 -2.3872 1.00000
224 -2.3831 1.00000
225 -2.3799 1.00000
226 -2.3713 1.00000
227 -2.3700 1.00000
228 -2.3645 1.00000
229 -2.3582 1.00000
230 -2.3420 1.00000
231 -2.3334 1.00000
232 -2.3222 1.00000
233 -2.3067 1.00000
234 -2.2769 1.00000
235 -2.2724 1.00000
236 -2.2616 1.00000
237 -2.2485 1.00000
238 -2.1791 1.00000
239 -2.1753 1.00000
240 -2.1618 1.00000
241 -2.1534 1.00000
242 -2.1156 1.00000
243 -2.0998 1.00000
244 -2.0664 1.00000
245 -2.0141 1.00000
246 -1.9948 1.00000
247 -1.9666 1.00000
248 -1.9581 1.00000
249 -1.9332 1.00000
250 -1.9124 1.00000
251 -1.9014 1.00000
252 -1.8930 1.00000
253 -1.8129 1.00000
254 -1.8001 1.00000
255 -1.7837 1.00000
256 -1.7760 1.00000
257 -1.7178 1.00000
258 -1.7127 1.00000
259 -1.6245 1.00000
260 -1.6080 1.00000
261 -1.6009 1.00000
262 -1.5844 1.00000
263 -1.5694 1.00000
264 -1.5614 1.00000
265 -1.5512 1.00000
266 -1.5193 1.00000
267 -1.5014 1.00000
268 -1.4339 1.00000
269 -1.4218 1.00000
270 -1.3971 1.00000
271 -1.3939 1.00000
272 -1.3827 1.00000
273 -1.3754 1.00000
274 -1.3434 1.00000
275 -1.3402 1.00000
276 -1.3158 1.00000
277 -1.3084 1.00000
278 -1.3065 1.00000
279 -1.2995 1.00000
280 -1.2931 1.00000
281 -1.2715 1.00000
282 -1.2638 1.00000
283 -1.2426 1.00000
284 -1.2379 1.00000
285 -1.2064 1.00000
286 -1.1884 1.00000
287 -1.1808 1.00000
288 -1.1521 1.00000
289 -1.1460 1.00000
290 -1.1102 1.00000
291 -1.1019 1.00000
292 -1.0557 1.00000
293 -1.0456 1.00000
294 -1.0436 1.00000
295 -1.0330 1.00000
296 -1.0253 1.00000
297 -1.0073 1.00000
298 -0.8834 1.00000
299 -0.8750 1.00000
300 -0.8370 1.00000
301 -0.8275 1.00000
302 -0.8178 1.00000
303 -0.8056 1.00000
304 -0.7736 1.00000
305 -0.7672 1.00000
306 -0.7563 1.00000
307 -0.7127 1.00000
308 -0.7022 1.00000
309 -0.6846 1.00000
310 -0.6428 1.00000
311 -0.6390 1.00000
312 -0.6290 1.00000
313 -0.6176 1.00000
314 -0.5857 1.00000
315 -0.5727 1.00000
316 -0.5684 1.00000
317 -0.5292 1.00000
318 -0.5141 1.00000
319 -0.5120 1.00000
320 -0.4969 1.00000
321 -0.4583 1.00000
322 -0.4499 1.00000
323 -0.4233 1.00000
324 -0.4172 1.00000
325 -0.3939 1.00000
326 -0.3927 1.00000
327 -0.3838 1.00000
328 -0.3764 1.00001
329 -0.3690 1.00002
330 -0.3414 1.00045
331 -0.3336 1.00094
332 -0.3297 1.00133
333 -0.3255 1.00191
334 -0.3148 1.00445
335 -0.3065 1.00790
336 -0.2960 1.01468
337 -0.2164 0.66784
338 -0.1998 0.39191
339 -0.1933 0.28805
340 -0.1892 0.22819
341 -0.1445 -0.03544
342 -0.1384 -0.03322
343 -0.1312 -0.02762
344 -0.1264 -0.02320
345 -0.1225 -0.01964
346 -0.1089 -0.00944
347 -0.0912 -0.00268
348 -0.0892 -0.00228
349 0.0415 -0.00000
350 0.0583 -0.00000
351 0.0690 -0.00000
352 0.0983 -0.00000
353 0.1033 -0.00000
354 0.1288 -0.00000
355 0.1342 -0.00000
356 0.1430 -0.00000
357 0.3371 -0.00000
358 0.4489 -0.00000
359 0.4661 -0.00000
360 0.4707 -0.00000
361 0.5844 -0.00000
362 0.6014 -0.00000
363 0.6508 -0.00000
364 0.6616 -0.00000
365 0.7198 -0.00000
366 1.2289 0.00000
367 1.3015 0.00000
368 1.4051 0.00000
369 1.4076 0.00000
370 1.5111 0.00000
371 1.5858 0.00000
372 1.6941 0.00000
373 1.7191 0.00000
374 1.7737 0.00000
375 1.7753 0.00000
376 1.9148 0.00000
377 1.9488 0.00000
378 2.1013 0.00000
379 2.1133 0.00000
380 2.2826 0.00000
381 2.2951 0.00000
382 2.7514 0.00000
383 2.7816 0.00000
384 2.7963 0.00000
385 2.8350 0.00000
386 3.0044 0.00000
387 3.0860 0.00000
388 3.3201 0.00000
389 3.3219 0.00000
390 3.3466 0.00000
391 3.3841 0.00000
392 3.8004 0.00000
393 3.8046 0.00000
394 3.9728 0.00000
395 3.9966 0.00000
396 4.0589 0.00000
397 4.1030 0.00000
398 4.1214 0.00000
399 4.2587 0.00000
400 4.2677 0.00000
401 4.7895 0.00000
402 5.0399 0.00000
403 5.0557 0.00000
404 5.0634 0.00000
405 5.2032 0.00000
406 5.2702 0.00000
407 5.3118 0.00000
408 5.3642 0.00000
409 5.3986 0.00000
410 5.4349 0.00000
411 5.4789 0.00000
412 5.5241 0.00000
413 5.6087 0.00000
414 5.7323 0.00000
415 5.7680 0.00000
416 5.8157 0.00000
417 5.8926 0.00000
418 5.9242 0.00000
419 5.9525 0.00000
420 5.9808 0.00000
421 5.9896 0.00000
422 5.9945 0.00000
423 6.0070 0.00000
424 6.0348 0.00000
425 6.0768 0.00000
426 6.1059 0.00000
427 6.2060 0.00000
428 6.2770 0.00000
429 6.3723 0.00000
430 6.4560 0.00000
431 6.5104 0.00000
432 6.5945 0.00000
433 6.6522 0.00000
434 6.6953 0.00000
435 6.7370 0.00000
436 6.7735 0.00000
437 6.7813 0.00000
438 6.8151 0.00000
439 6.8657 0.00000
440 6.8826 0.00000
441 6.9273 0.00000
442 6.9549 0.00000
443 6.9722 0.00000
444 7.0353 0.00000
445 7.0906 0.00000
446 7.1677 0.00000
447 7.2246 0.00000
448 7.2750 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5449 1.00000
2 -21.4801 1.00000
3 -20.9027 1.00000
4 -20.6046 1.00000
5 -10.7780 1.00000
6 -10.0671 1.00000
7 -9.5738 1.00000
8 -8.8982 1.00000
9 -8.7950 1.00000
10 -8.2867 1.00000
11 -8.2845 1.00000
12 -8.2101 1.00000
13 -7.5740 1.00000
14 -7.3966 1.00000
15 -7.3950 1.00000
16 -7.2716 1.00000
17 -7.0974 1.00000
18 -7.0639 1.00000
19 -7.0609 1.00000
20 -7.0550 1.00000
21 -7.0452 1.00000
22 -6.8812 1.00000
23 -6.8789 1.00000
24 -6.8241 1.00000
25 -6.7276 1.00000
26 -6.7223 1.00000
27 -6.7019 1.00000
28 -6.6870 1.00000
29 -6.6567 1.00000
30 -6.6552 1.00000
31 -6.6308 1.00000
32 -6.5719 1.00000
33 -6.5528 1.00000
34 -6.5475 1.00000
35 -6.5097 1.00000
36 -6.4440 1.00000
37 -6.4419 1.00000
38 -6.4215 1.00000
39 -6.3328 1.00000
40 -6.3271 1.00000
41 -6.3213 1.00000
42 -6.2964 1.00000
43 -6.2897 1.00000
44 -6.1901 1.00000
45 -6.1840 1.00000
46 -6.1628 1.00000
47 -6.1179 1.00000
48 -6.0914 1.00000
49 -6.0708 1.00000
50 -6.0259 1.00000
51 -6.0091 1.00000
52 -6.0009 1.00000
53 -5.9805 1.00000
54 -5.9713 1.00000
55 -5.9540 1.00000
56 -5.9368 1.00000
57 -5.9274 1.00000
58 -5.9232 1.00000
59 -5.9194 1.00000
60 -5.9167 1.00000
61 -5.9040 1.00000
62 -5.8999 1.00000
63 -5.8963 1.00000
64 -5.8719 1.00000
65 -5.8176 1.00000
66 -5.7912 1.00000
67 -5.7509 1.00000
68 -5.7433 1.00000
69 -5.6791 1.00000
70 -5.6571 1.00000
71 -5.6484 1.00000
72 -5.5742 1.00000
73 -5.5680 1.00000
74 -5.5560 1.00000
75 -5.5491 1.00000
76 -5.4948 1.00000
77 -5.4919 1.00000
78 -5.3740 1.00000
79 -5.3611 1.00000
80 -5.2798 1.00000
81 -5.2466 1.00000
82 -5.2157 1.00000
83 -5.1919 1.00000
84 -5.1661 1.00000
85 -5.1350 1.00000
86 -5.1337 1.00000
87 -5.0924 1.00000
88 -5.0368 1.00000
89 -5.0267 1.00000
90 -5.0203 1.00000
91 -4.9946 1.00000
92 -4.9751 1.00000
93 -4.9615 1.00000
94 -4.9396 1.00000
95 -4.9348 1.00000
96 -4.9064 1.00000
97 -4.8500 1.00000
98 -4.8380 1.00000
99 -4.7911 1.00000
100 -4.7742 1.00000
101 -4.7408 1.00000
102 -4.7355 1.00000
103 -4.7203 1.00000
104 -4.7062 1.00000
105 -4.6995 1.00000
106 -4.6697 1.00000
107 -4.6648 1.00000
108 -4.5917 1.00000
109 -4.5826 1.00000
110 -4.5623 1.00000
111 -4.5548 1.00000
112 -4.5294 1.00000
113 -4.5078 1.00000
114 -4.4748 1.00000
115 -4.4682 1.00000
116 -4.4403 1.00000
117 -4.3565 1.00000
118 -4.3344 1.00000
119 -4.3290 1.00000
120 -4.3041 1.00000
121 -4.2835 1.00000
122 -4.2655 1.00000
123 -4.2132 1.00000
124 -4.1780 1.00000
125 -4.1338 1.00000
126 -4.1256 1.00000
127 -4.1128 1.00000
128 -4.1049 1.00000
129 -4.0854 1.00000
130 -4.0633 1.00000
131 -4.0348 1.00000
132 -4.0259 1.00000
133 -4.0157 1.00000
134 -3.9925 1.00000
135 -3.9881 1.00000
136 -3.9573 1.00000
137 -3.9443 1.00000
138 -3.9369 1.00000
139 -3.9300 1.00000
140 -3.9154 1.00000
141 -3.9000 1.00000
142 -3.8898 1.00000
143 -3.8597 1.00000
144 -3.8460 1.00000
145 -3.8045 1.00000
146 -3.7424 1.00000
147 -3.7199 1.00000
148 -3.7123 1.00000
149 -3.7092 1.00000
150 -3.7049 1.00000
151 -3.6986 1.00000
152 -3.6799 1.00000
153 -3.6624 1.00000
154 -3.6333 1.00000
155 -3.6289 1.00000
156 -3.6045 1.00000
157 -3.5902 1.00000
158 -3.5876 1.00000
159 -3.5710 1.00000
160 -3.5629 1.00000
161 -3.5371 1.00000
162 -3.5203 1.00000
163 -3.5071 1.00000
164 -3.5015 1.00000
165 -3.4954 1.00000
166 -3.4868 1.00000
167 -3.4579 1.00000
168 -3.4525 1.00000
169 -3.4365 1.00000
170 -3.4066 1.00000
171 -3.3841 1.00000
172 -3.3805 1.00000
173 -3.3709 1.00000
174 -3.3558 1.00000
175 -3.3503 1.00000
176 -3.3328 1.00000
177 -3.3311 1.00000
178 -3.3145 1.00000
179 -3.3093 1.00000
180 -3.2941 1.00000
181 -3.2737 1.00000
182 -3.2336 1.00000
183 -3.2211 1.00000
184 -3.2124 1.00000
185 -3.1928 1.00000
186 -3.1866 1.00000
187 -3.1769 1.00000
188 -3.1698 1.00000
189 -3.1481 1.00000
190 -3.1424 1.00000
191 -3.1349 1.00000
192 -3.1273 1.00000
193 -3.1181 1.00000
194 -3.1156 1.00000
195 -3.1085 1.00000
196 -3.0935 1.00000
197 -3.0752 1.00000
198 -3.0364 1.00000
199 -3.0225 1.00000
200 -2.9526 1.00000
201 -2.9462 1.00000
202 -2.9335 1.00000
203 -2.9108 1.00000
204 -2.8541 1.00000
205 -2.8441 1.00000
206 -2.8382 1.00000
207 -2.8316 1.00000
208 -2.8227 1.00000
209 -2.7783 1.00000
210 -2.7314 1.00000
211 -2.7254 1.00000
212 -2.7217 1.00000
213 -2.7143 1.00000
214 -2.6816 1.00000
215 -2.6201 1.00000
216 -2.5587 1.00000
217 -2.5559 1.00000
218 -2.5454 1.00000
219 -2.5417 1.00000
220 -2.5119 1.00000
221 -2.4979 1.00000
222 -2.3948 1.00000
223 -2.3908 1.00000
224 -2.3845 1.00000
225 -2.3802 1.00000
226 -2.3709 1.00000
227 -2.3659 1.00000
228 -2.3596 1.00000
229 -2.3570 1.00000
230 -2.3478 1.00000
231 -2.3337 1.00000
232 -2.3188 1.00000
233 -2.3088 1.00000
234 -2.2750 1.00000
235 -2.2669 1.00000
236 -2.2621 1.00000
237 -2.2493 1.00000
238 -2.1873 1.00000
239 -2.1787 1.00000
240 -2.1490 1.00000
241 -2.1453 1.00000
242 -2.1163 1.00000
243 -2.0953 1.00000
244 -2.0842 1.00000
245 -2.0152 1.00000
246 -1.9969 1.00000
247 -1.9634 1.00000
248 -1.9573 1.00000
249 -1.9237 1.00000
250 -1.9135 1.00000
251 -1.9062 1.00000
252 -1.8961 1.00000
253 -1.8125 1.00000
254 -1.7989 1.00000
255 -1.7774 1.00000
256 -1.7769 1.00000
257 -1.7156 1.00000
258 -1.7114 1.00000
259 -1.6214 1.00000
260 -1.6090 1.00000
261 -1.6033 1.00000
262 -1.5801 1.00000
263 -1.5769 1.00000
264 -1.5608 1.00000
265 -1.5507 1.00000
266 -1.5206 1.00000
267 -1.4991 1.00000
268 -1.4316 1.00000
269 -1.4132 1.00000
270 -1.4036 1.00000
271 -1.3961 1.00000
272 -1.3905 1.00000
273 -1.3785 1.00000
274 -1.3397 1.00000
275 -1.3392 1.00000
276 -1.3190 1.00000
277 -1.3085 1.00000
278 -1.3056 1.00000
279 -1.2947 1.00000
280 -1.2917 1.00000
281 -1.2682 1.00000
282 -1.2652 1.00000
283 -1.2474 1.00000
284 -1.2340 1.00000
285 -1.2050 1.00000
286 -1.1935 1.00000
287 -1.1792 1.00000
288 -1.1563 1.00000
289 -1.1394 1.00000
290 -1.1080 1.00000
291 -1.1047 1.00000
292 -1.0527 1.00000
293 -1.0443 1.00000
294 -1.0433 1.00000
295 -1.0352 1.00000
296 -1.0245 1.00000
297 -1.0106 1.00000
298 -0.8788 1.00000
299 -0.8721 1.00000
300 -0.8546 1.00000
301 -0.8299 1.00000
302 -0.8201 1.00000
303 -0.8096 1.00000
304 -0.7732 1.00000
305 -0.7665 1.00000
306 -0.7547 1.00000
307 -0.7157 1.00000
308 -0.7027 1.00000
309 -0.6787 1.00000
310 -0.6451 1.00000
311 -0.6373 1.00000
312 -0.6346 1.00000
313 -0.6166 1.00000
314 -0.5858 1.00000
315 -0.5722 1.00000
316 -0.5710 1.00000
317 -0.5273 1.00000
318 -0.5155 1.00000
319 -0.5111 1.00000
320 -0.4992 1.00000
321 -0.4617 1.00000
322 -0.4506 1.00000
323 -0.4184 1.00000
324 -0.4165 1.00000
325 -0.3969 1.00000
326 -0.3932 1.00000
327 -0.3830 1.00000
328 -0.3789 1.00001
329 -0.3737 1.00001
330 -0.3399 1.00052
331 -0.3332 1.00098
332 -0.3274 1.00162
333 -0.3244 1.00209
334 -0.3170 1.00376
335 -0.2965 1.01427
336 -0.2958 1.01481
337 -0.2116 0.58927
338 -0.1957 0.32584
339 -0.1914 0.26042
340 -0.1836 0.15611
341 -0.1389 -0.03352
342 -0.1311 -0.02751
343 -0.1270 -0.02372
344 -0.1229 -0.01997
345 -0.1206 -0.01796
346 -0.1135 -0.01242
347 -0.0904 -0.00251
348 -0.0890 -0.00225
349 0.0541 -0.00000
350 0.0613 -0.00000
351 0.0691 -0.00000
352 0.0900 -0.00000
353 0.0907 -0.00000
354 0.1264 -0.00000
355 0.1308 -0.00000
356 0.1433 -0.00000
357 0.3344 -0.00000
358 0.4533 -0.00000
359 0.4671 -0.00000
360 0.4683 -0.00000
361 0.5809 -0.00000
362 0.5977 -0.00000
363 0.6529 -0.00000
364 0.6555 -0.00000
365 0.7175 -0.00000
366 1.2235 0.00000
367 1.2946 0.00000
368 1.4066 0.00000
369 1.4136 0.00000
370 1.5035 0.00000
371 1.5904 0.00000
372 1.6972 0.00000
373 1.7165 0.00000
374 1.7733 0.00000
375 1.7757 0.00000
376 1.9116 0.00000
377 1.9635 0.00000
378 2.1008 0.00000
379 2.1079 0.00000
380 2.2840 0.00000
381 2.2925 0.00000
382 2.7581 0.00000
383 2.7834 0.00000
384 2.8058 0.00000
385 2.8234 0.00000
386 2.9962 0.00000
387 3.0866 0.00000
388 3.3192 0.00000
389 3.3239 0.00000
390 3.3528 0.00000
391 3.3820 0.00000
392 3.7945 0.00000
393 3.8142 0.00000
394 3.9579 0.00000
395 4.0171 0.00000
396 4.0488 0.00000
397 4.0976 0.00000
398 4.1149 0.00000
399 4.2562 0.00000
400 4.2713 0.00000
401 4.7763 0.00000
402 5.0368 0.00000
403 5.0566 0.00000
404 5.1062 0.00000
405 5.1784 0.00000
406 5.2671 0.00000
407 5.2870 0.00000
408 5.3717 0.00000
409 5.4183 0.00000
410 5.4384 0.00000
411 5.4701 0.00000
412 5.5106 0.00000
413 5.6413 0.00000
414 5.7386 0.00000
415 5.7630 0.00000
416 5.8405 0.00000
417 5.8955 0.00000
418 5.9353 0.00000
419 5.9474 0.00000
420 5.9617 0.00000
421 5.9883 0.00000
422 5.9944 0.00000
423 6.0020 0.00000
424 6.0340 0.00000
425 6.0757 0.00000
426 6.1102 0.00000
427 6.1664 0.00000
428 6.2605 0.00000
429 6.3684 0.00000
430 6.4590 0.00000
431 6.5155 0.00000
432 6.5756 0.00000
433 6.6585 0.00000
434 6.7045 0.00000
435 6.7273 0.00000
436 6.7751 0.00000
437 6.7869 0.00000
438 6.8029 0.00000
439 6.8290 0.00000
440 6.8638 0.00000
441 6.9322 0.00000
442 6.9499 0.00000
443 6.9619 0.00000
444 6.9920 0.00000
445 7.1037 0.00000
446 7.1260 0.00000
447 7.2238 0.00000
448 7.3145 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5449 1.00000
2 -21.4802 1.00000
3 -20.9028 1.00000
4 -20.6047 1.00000
5 -10.7780 1.00000
6 -10.0662 1.00000
7 -9.1181 1.00000
8 -9.1129 1.00000
9 -9.1018 1.00000
10 -8.7960 1.00000
11 -7.7704 1.00000
12 -7.7661 1.00000
13 -7.7600 1.00000
14 -7.4173 1.00000
15 -7.4134 1.00000
16 -7.4103 1.00000
17 -6.9593 1.00000
18 -6.9510 1.00000
19 -6.9470 1.00000
20 -6.9309 1.00000
21 -6.9281 1.00000
22 -6.9244 1.00000
23 -6.7113 1.00000
24 -6.6989 1.00000
25 -6.6606 1.00000
26 -6.6514 1.00000
27 -6.6404 1.00000
28 -6.6309 1.00000
29 -6.6277 1.00000
30 -6.5991 1.00000
31 -6.5816 1.00000
32 -6.5801 1.00000
33 -6.5768 1.00000
34 -6.5719 1.00000
35 -6.5696 1.00000
36 -6.5658 1.00000
37 -6.5575 1.00000
38 -6.4463 1.00000
39 -6.4369 1.00000
40 -6.4311 1.00000
41 -6.4250 1.00000
42 -6.4182 1.00000
43 -6.4133 1.00000
44 -6.3816 1.00000
45 -6.3731 1.00000
46 -6.3707 1.00000
47 -6.1367 1.00000
48 -6.1333 1.00000
49 -6.1328 1.00000
50 -6.1285 1.00000
51 -6.1257 1.00000
52 -6.1244 1.00000
53 -6.0227 1.00000
54 -6.0045 1.00000
55 -5.9975 1.00000
56 -5.9949 1.00000
57 -5.9429 1.00000
58 -5.9293 1.00000
59 -5.9265 1.00000
60 -5.9237 1.00000
61 -5.9165 1.00000
62 -5.8522 1.00000
63 -5.6563 1.00000
64 -5.6532 1.00000
65 -5.6396 1.00000
66 -5.6265 1.00000
67 -5.6250 1.00000
68 -5.6196 1.00000
69 -5.6177 1.00000
70 -5.6142 1.00000
71 -5.6081 1.00000
72 -5.5902 1.00000
73 -5.5851 1.00000
74 -5.5823 1.00000
75 -5.4961 1.00000
76 -5.4927 1.00000
77 -5.4846 1.00000
78 -5.4813 1.00000
79 -5.4786 1.00000
80 -5.4769 1.00000
81 -5.3737 1.00000
82 -5.3554 1.00000
83 -5.3473 1.00000
84 -5.2097 1.00000
85 -5.1476 1.00000
86 -5.1405 1.00000
87 -5.1165 1.00000
88 -5.0241 1.00000
89 -5.0153 1.00000
90 -5.0115 1.00000
91 -5.0031 1.00000
92 -4.9995 1.00000
93 -4.9931 1.00000
94 -4.9830 1.00000
95 -4.9778 1.00000
96 -4.9758 1.00000
97 -4.9692 1.00000
98 -4.9302 1.00000
99 -4.8614 1.00000
100 -4.8600 1.00000
101 -4.8565 1.00000
102 -4.7551 1.00000
103 -4.6792 1.00000
104 -4.6687 1.00000
105 -4.6612 1.00000
106 -4.6596 1.00000
107 -4.6523 1.00000
108 -4.6487 1.00000
109 -4.6351 1.00000
110 -4.5199 1.00000
111 -4.5170 1.00000
112 -4.5106 1.00000
113 -4.4384 1.00000
114 -4.4025 1.00000
115 -4.3915 1.00000
116 -4.3300 1.00000
117 -4.3063 1.00000
118 -4.2944 1.00000
119 -4.2881 1.00000
120 -4.2812 1.00000
121 -4.2732 1.00000
122 -4.2662 1.00000
123 -4.2628 1.00000
124 -4.2598 1.00000
125 -4.2569 1.00000
126 -4.2509 1.00000
127 -4.2438 1.00000
128 -4.1658 1.00000
129 -4.0031 1.00000
130 -3.9890 1.00000
131 -3.9788 1.00000
132 -3.9708 1.00000
133 -3.9577 1.00000
134 -3.9517 1.00000
135 -3.9469 1.00000
136 -3.9395 1.00000
137 -3.8974 1.00000
138 -3.8945 1.00000
139 -3.8751 1.00000
140 -3.8249 1.00000
141 -3.8159 1.00000
142 -3.8102 1.00000
143 -3.8016 1.00000
144 -3.7976 1.00000
145 -3.7827 1.00000
146 -3.7602 1.00000
147 -3.7292 1.00000
148 -3.7192 1.00000
149 -3.7080 1.00000
150 -3.7050 1.00000
151 -3.6977 1.00000
152 -3.6910 1.00000
153 -3.6811 1.00000
154 -3.6607 1.00000
155 -3.6566 1.00000
156 -3.6451 1.00000
157 -3.6414 1.00000
158 -3.6267 1.00000
159 -3.6154 1.00000
160 -3.6072 1.00000
161 -3.5784 1.00000
162 -3.5691 1.00000
163 -3.5472 1.00000
164 -3.5305 1.00000
165 -3.4964 1.00000
166 -3.4915 1.00000
167 -3.4671 1.00000
168 -3.4484 1.00000
169 -3.4352 1.00000
170 -3.4306 1.00000
171 -3.4262 1.00000
172 -3.4139 1.00000
173 -3.4080 1.00000
174 -3.4065 1.00000
175 -3.4008 1.00000
176 -3.3921 1.00000
177 -3.3618 1.00000
178 -3.3534 1.00000
179 -3.3506 1.00000
180 -3.3385 1.00000
181 -3.3250 1.00000
182 -3.3098 1.00000
183 -3.3014 1.00000
184 -3.2735 1.00000
185 -3.2665 1.00000
186 -3.2498 1.00000
187 -3.2345 1.00000
188 -3.2286 1.00000
189 -3.2017 1.00000
190 -3.1658 1.00000
191 -3.1431 1.00000
192 -3.0923 1.00000
193 -3.0877 1.00000
194 -3.0812 1.00000
195 -3.0754 1.00000
196 -3.0568 1.00000
197 -2.9879 1.00000
198 -2.9788 1.00000
199 -2.9718 1.00000
200 -2.9611 1.00000
201 -2.9576 1.00000
202 -2.9424 1.00000
203 -2.9161 1.00000
204 -2.8960 1.00000
205 -2.8833 1.00000
206 -2.8295 1.00000
207 -2.8242 1.00000
208 -2.7905 1.00000
209 -2.7818 1.00000
210 -2.6994 1.00000
211 -2.6801 1.00000
212 -2.6618 1.00000
213 -2.6188 1.00000
214 -2.4251 1.00000
215 -2.4203 1.00000
216 -2.4105 1.00000
217 -2.3503 1.00000
218 -2.3388 1.00000
219 -2.3329 1.00000
220 -2.3308 1.00000
221 -2.3265 1.00000
222 -2.3243 1.00000
223 -2.2979 1.00000
224 -2.2863 1.00000
225 -2.2828 1.00000
226 -2.2475 1.00000
227 -2.2334 1.00000
228 -2.2265 1.00000
229 -2.2203 1.00000
230 -2.1954 1.00000
231 -2.1893 1.00000
232 -2.1777 1.00000
233 -2.1744 1.00000
234 -2.1668 1.00000
235 -2.1618 1.00000
236 -2.1431 1.00000
237 -2.1355 1.00000
238 -2.1266 1.00000
239 -2.0655 1.00000
240 -2.0562 1.00000
241 -2.0491 1.00000
242 -2.0418 1.00000
243 -2.0327 1.00000
244 -2.0313 1.00000
245 -2.0191 1.00000
246 -1.9917 1.00000
247 -1.9433 1.00000
248 -1.9159 1.00000
249 -1.9081 1.00000
250 -1.9045 1.00000
251 -1.8958 1.00000
252 -1.8809 1.00000
253 -1.8749 1.00000
254 -1.8723 1.00000
255 -1.8621 1.00000
256 -1.8492 1.00000
257 -1.8348 1.00000
258 -1.8168 1.00000
259 -1.8109 1.00000
260 -1.8074 1.00000
261 -1.7807 1.00000
262 -1.5852 1.00000
263 -1.5555 1.00000
264 -1.5088 1.00000
265 -1.4728 1.00000
266 -1.4594 1.00000
267 -1.4482 1.00000
268 -1.4121 1.00000
269 -1.4097 1.00000
270 -1.3990 1.00000
271 -1.3987 1.00000
272 -1.3850 1.00000
273 -1.3772 1.00000
274 -1.2994 1.00000
275 -1.2913 1.00000
276 -1.2810 1.00000
277 -1.2027 1.00000
278 -1.1916 1.00000
279 -1.1864 1.00000
280 -1.1836 1.00000
281 -1.1798 1.00000
282 -1.1754 1.00000
283 -1.1706 1.00000
284 -1.1493 1.00000
285 -1.1293 1.00000
286 -1.0725 1.00000
287 -1.0537 1.00000
288 -1.0357 1.00000
289 -1.0343 1.00000
290 -1.0321 1.00000
291 -1.0278 1.00000
292 -1.0196 1.00000
293 -1.0137 1.00000
294 -1.0100 1.00000
295 -1.0050 1.00000
296 -0.9960 1.00000
297 -0.9898 1.00000
298 -0.9821 1.00000
299 -0.9779 1.00000
300 -0.9710 1.00000
301 -0.9216 1.00000
302 -0.8949 1.00000
303 -0.8685 1.00000
304 -0.8227 1.00000
305 -0.7387 1.00000
306 -0.7303 1.00000
307 -0.7272 1.00000
308 -0.7217 1.00000
309 -0.7140 1.00000
310 -0.7064 1.00000
311 -0.6210 1.00000
312 -0.6133 1.00000
313 -0.6112 1.00000
314 -0.5439 1.00000
315 -0.5405 1.00000
316 -0.5368 1.00000
317 -0.5338 1.00000
318 -0.5245 1.00000
319 -0.5166 1.00000
320 -0.5042 1.00000
321 -0.4996 1.00000
322 -0.4909 1.00000
323 -0.4522 1.00000
324 -0.4377 1.00000
325 -0.4332 1.00000
326 -0.4298 1.00000
327 -0.4267 1.00000
328 -0.4234 1.00000
329 -0.3975 1.00000
330 -0.3905 1.00000
331 -0.3871 1.00000
332 -0.3803 1.00000
333 -0.3762 1.00001
334 -0.3742 1.00001
335 -0.3686 1.00002
336 -0.3655 1.00003
337 -0.3581 1.00008
338 -0.3548 1.00011
339 -0.3427 1.00039
340 -0.3362 1.00074
341 -0.3327 1.00102
342 -0.3061 1.00808
343 -0.2767 1.03149
344 -0.0984 -0.00466
345 -0.0917 -0.00278
346 -0.0884 -0.00214
347 -0.0848 -0.00158
348 -0.0785 -0.00090
349 -0.0716 -0.00047
350 -0.0414 -0.00002
351 -0.0369 -0.00001
352 -0.0282 -0.00000
353 0.2356 -0.00000
354 0.2411 -0.00000
355 0.2507 -0.00000
356 0.2581 -0.00000
357 0.2607 -0.00000
358 0.2647 -0.00000
359 0.4691 -0.00000
360 0.4721 -0.00000
361 0.4820 -0.00000
362 0.4866 -0.00000
363 0.4910 -0.00000
364 0.4941 -0.00000
365 0.5970 -0.00000
366 0.6292 -0.00000
367 0.6389 -0.00000
368 1.0135 -0.00000
369 1.0396 -0.00000
370 1.1119 -0.00000
371 1.2349 0.00000
372 1.5031 0.00000
373 1.5289 0.00000
374 1.5316 0.00000
375 1.5451 0.00000
376 1.5953 0.00000
377 1.6395 0.00000
378 2.5562 0.00000
379 2.5923 0.00000
380 2.6325 0.00000
381 2.7001 0.00000
382 2.7444 0.00000
383 2.7933 0.00000
384 3.0909 0.00000
385 3.0936 0.00000
386 3.1019 0.00000
387 3.5598 0.00000
388 3.5723 0.00000
389 3.5785 0.00000
390 3.7434 0.00000
391 3.8058 0.00000
392 3.8244 0.00000
393 3.8301 0.00000
394 3.8712 0.00000
395 3.9032 0.00000
396 4.0308 0.00000
397 4.0450 0.00000
398 4.0683 0.00000
399 4.4398 0.00000
400 4.4499 0.00000
401 4.4653 0.00000
402 4.6922 0.00000
403 4.7354 0.00000
404 4.7479 0.00000
405 4.7963 0.00000
406 5.0601 0.00000
407 5.2164 0.00000
408 5.2985 0.00000
409 5.3624 0.00000
410 5.3873 0.00000
411 5.4960 0.00000
412 5.5663 0.00000
413 5.7196 0.00000
414 5.7402 0.00000
415 5.7675 0.00000
416 5.8204 0.00000
417 5.8753 0.00000
418 5.8989 0.00000
419 5.9629 0.00000
420 5.9967 0.00000
421 6.0275 0.00000
422 6.0450 0.00000
423 6.0837 0.00000
424 6.2094 0.00000
425 6.2684 0.00000
426 6.3693 0.00000
427 6.4197 0.00000
428 6.4429 0.00000
429 6.4551 0.00000
430 6.4778 0.00000
431 6.5060 0.00000
432 6.5242 0.00000
433 6.5656 0.00000
434 6.5950 0.00000
435 6.6366 0.00000
436 6.6622 0.00000
437 6.7644 0.00000
438 6.8600 0.00000
439 6.9173 0.00000
440 6.9532 0.00000
441 7.0101 0.00000
442 7.0492 0.00000
443 7.2486 0.00000
444 7.3255 0.00000
445 7.3420 0.00000
446 7.3776 0.00000
447 7.4369 0.00000
448 7.4991 0.00000
Fermi energy: -0.2062778708
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5450 1.00000
2 -21.4803 1.00000
3 -20.9028 1.00000
4 -20.6046 1.00000
5 -10.7782 1.00000
6 -10.0699 1.00000
7 -9.8140 1.00000
8 -8.7972 1.00000
9 -8.4496 1.00000
10 -7.9876 1.00000
11 -7.9867 1.00000
12 -7.9845 1.00000
13 -7.9770 1.00000
14 -7.9737 1.00000
15 -7.9709 1.00000
16 -7.3396 1.00000
17 -7.2915 1.00000
18 -7.0540 1.00000
19 -7.0522 1.00000
20 -7.0489 1.00000
21 -6.9095 1.00000
22 -6.9091 1.00000
23 -6.9067 1.00000
24 -6.9048 1.00000
25 -6.8969 1.00000
26 -6.8934 1.00000
27 -6.8838 1.00000
28 -6.8796 1.00000
29 -6.8778 1.00000
30 -6.6948 1.00000
31 -6.6254 1.00000
32 -6.5708 1.00000
33 -6.4504 1.00000
34 -6.4472 1.00000
35 -6.4450 1.00000
36 -6.1723 1.00000
37 -6.1612 1.00000
38 -6.1550 1.00000
39 -6.1495 1.00000
40 -6.1387 1.00000
41 -6.1347 1.00000
42 -6.1334 1.00000
43 -6.1332 1.00000
44 -6.1314 1.00000
45 -6.1289 1.00000
46 -6.1267 1.00000
47 -6.1250 1.00000
48 -6.1231 1.00000
49 -6.1196 1.00000
50 -6.1183 1.00000
51 -6.0510 1.00000
52 -6.0336 1.00000
53 -6.0290 1.00000
54 -5.9952 1.00000
55 -5.9797 1.00000
56 -5.9780 1.00000
57 -5.9764 1.00000
58 -5.9747 1.00000
59 -5.9710 1.00000
60 -5.8952 1.00000
61 -5.7976 1.00000
62 -5.7773 1.00000
63 -5.7741 1.00000
64 -5.7727 1.00000
65 -5.7669 1.00000
66 -5.7555 1.00000
67 -5.6654 1.00000
68 -5.6570 1.00000
69 -5.6520 1.00000
70 -5.6508 1.00000
71 -5.6470 1.00000
72 -5.6454 1.00000
73 -5.3313 1.00000
74 -5.3070 1.00000
75 -5.3060 1.00000
76 -5.3031 1.00000
77 -5.3013 1.00000
78 -5.2976 1.00000
79 -5.2476 1.00000
80 -5.2108 1.00000
81 -5.2072 1.00000
82 -5.1656 1.00000
83 -5.1566 1.00000
84 -5.1508 1.00000
85 -5.1420 1.00000
86 -5.1359 1.00000
87 -5.1310 1.00000
88 -5.1136 1.00000
89 -5.1047 1.00000
90 -5.1004 1.00000
91 -5.0985 1.00000
92 -5.0927 1.00000
93 -5.0915 1.00000
94 -5.0399 1.00000
95 -4.7257 1.00000
96 -4.7095 1.00000
97 -4.6921 1.00000
98 -4.6886 1.00000
99 -4.6831 1.00000
100 -4.6756 1.00000
101 -4.6493 1.00000
102 -4.6423 1.00000
103 -4.6386 1.00000
104 -4.6365 1.00000
105 -4.6315 1.00000
106 -4.6296 1.00000
107 -4.6279 1.00000
108 -4.6243 1.00000
109 -4.6233 1.00000
110 -4.6219 1.00000
111 -4.6110 1.00000
112 -4.5978 1.00000
113 -4.5111 1.00000
114 -4.5003 1.00000
115 -4.4967 1.00000
116 -4.4937 1.00000
117 -4.4909 1.00000
118 -4.4906 1.00000
119 -4.3454 1.00000
120 -4.2397 1.00000
121 -4.2141 1.00000
122 -4.2066 1.00000
123 -4.2044 1.00000
124 -4.1896 1.00000
125 -4.1873 1.00000
126 -4.1818 1.00000
127 -4.1770 1.00000
128 -4.1190 1.00000
129 -4.1077 1.00000
130 -4.1065 1.00000
131 -4.0967 1.00000
132 -4.0642 1.00000
133 -4.0579 1.00000
134 -4.0523 1.00000
135 -4.0469 1.00000
136 -4.0354 1.00000
137 -4.0287 1.00000
138 -4.0261 1.00000
139 -3.9079 1.00000
140 -3.8999 1.00000
141 -3.8973 1.00000
142 -3.8919 1.00000
143 -3.8860 1.00000
144 -3.8829 1.00000
145 -3.8802 1.00000
146 -3.8732 1.00000
147 -3.8553 1.00000
148 -3.7723 1.00000
149 -3.7710 1.00000
150 -3.7151 1.00000
151 -3.6706 1.00000
152 -3.6685 1.00000
153 -3.6628 1.00000
154 -3.6519 1.00000
155 -3.6495 1.00000
156 -3.6356 1.00000
157 -3.5908 1.00000
158 -3.5883 1.00000
159 -3.5813 1.00000
160 -3.4711 1.00000
161 -3.4177 1.00000
162 -3.4116 1.00000
163 -3.4087 1.00000
164 -3.4069 1.00000
165 -3.4000 1.00000
166 -3.3930 1.00000
167 -3.3143 1.00000
168 -3.3116 1.00000
169 -3.3066 1.00000
170 -3.3018 1.00000
171 -3.2983 1.00000
172 -3.2866 1.00000
173 -3.2788 1.00000
174 -3.2597 1.00000
175 -3.2478 1.00000
176 -3.2427 1.00000
177 -3.2360 1.00000
178 -3.2272 1.00000
179 -3.2218 1.00000
180 -3.2170 1.00000
181 -3.2111 1.00000
182 -3.2091 1.00000
183 -3.2085 1.00000
184 -3.2047 1.00000
185 -3.1984 1.00000
186 -3.1967 1.00000
187 -3.1934 1.00000
188 -3.1918 1.00000
189 -3.1896 1.00000
190 -3.1880 1.00000
191 -3.1830 1.00000
192 -3.1771 1.00000
193 -3.1688 1.00000
194 -3.1349 1.00000
195 -3.0799 1.00000
196 -3.0691 1.00000
197 -3.0654 1.00000
198 -3.0597 1.00000
199 -3.0550 1.00000
200 -3.0325 1.00000
201 -3.0229 1.00000
202 -3.0128 1.00000
203 -2.9972 1.00000
204 -2.9900 1.00000
205 -2.9890 1.00000
206 -2.9715 1.00000
207 -2.9478 1.00000
208 -2.9385 1.00000
209 -2.9225 1.00000
210 -2.9103 1.00000
211 -2.9059 1.00000
212 -2.8947 1.00000
213 -2.8827 1.00000
214 -2.8736 1.00000
215 -2.8669 1.00000
216 -2.8449 1.00000
217 -2.6449 1.00000
218 -2.5351 1.00000
219 -2.5277 1.00000
220 -2.5173 1.00000
221 -2.5085 1.00000
222 -2.4974 1.00000
223 -2.4956 1.00000
224 -2.4906 1.00000
225 -2.4471 1.00000
226 -2.4364 1.00000
227 -2.4347 1.00000
228 -2.4287 1.00000
229 -2.4249 1.00000
230 -2.4211 1.00000
231 -2.3838 1.00000
232 -2.3772 1.00000
233 -2.3736 1.00000
234 -2.3236 1.00000
235 -2.3101 1.00000
236 -2.2843 1.00000
237 -2.2443 1.00000
238 -2.2375 1.00000
239 -2.2355 1.00000
240 -2.2271 1.00000
241 -2.2210 1.00000
242 -2.2168 1.00000
243 -2.1455 1.00000
244 -2.1385 1.00000
245 -2.1340 1.00000
246 -2.1284 1.00000
247 -2.0867 1.00000
248 -2.0326 1.00000
249 -1.8754 1.00000
250 -1.8587 1.00000
251 -1.8422 1.00000
252 -1.8372 1.00000
253 -1.8349 1.00000
254 -1.8302 1.00000
255 -1.7988 1.00000
256 -1.7848 1.00000
257 -1.7670 1.00000
258 -1.7578 1.00000
259 -1.7564 1.00000
260 -1.7500 1.00000
261 -1.7487 1.00000
262 -1.7458 1.00000
263 -1.7264 1.00000
264 -1.7243 1.00000
265 -1.7190 1.00000
266 -1.7166 1.00000
267 -1.7111 1.00000
268 -1.7031 1.00000
269 -1.5643 1.00000
270 -1.5503 1.00000
271 -1.5420 1.00000
272 -1.5355 1.00000
273 -1.5333 1.00000
274 -1.5327 1.00000
275 -1.5034 1.00000
276 -1.4783 1.00000
277 -1.4748 1.00000
278 -1.4720 1.00000
279 -1.4580 1.00000
280 -1.4390 1.00000
281 -1.4308 1.00000
282 -1.4223 1.00000
283 -1.4190 1.00000
284 -1.4164 1.00000
285 -1.3987 1.00000
286 -1.3887 1.00000
287 -1.3503 1.00000
288 -1.2954 1.00000
289 -1.2809 1.00000
290 -1.2687 1.00000
291 -1.2672 1.00000
292 -1.2529 1.00000
293 -1.2500 1.00000
294 -1.2430 1.00000
295 -1.1555 1.00000
296 -1.1531 1.00000
297 -1.1490 1.00000
298 -0.9729 1.00000
299 -0.9653 1.00000
300 -0.9399 1.00000
301 -0.7501 1.00000
302 -0.7479 1.00000
303 -0.7434 1.00000
304 -0.7405 1.00000
305 -0.7383 1.00000
306 -0.7372 1.00000
307 -0.6789 1.00000
308 -0.6746 1.00000
309 -0.5966 1.00000
310 -0.5516 1.00000
311 -0.5426 1.00000
312 -0.5382 1.00000
313 -0.5321 1.00000
314 -0.5125 1.00000
315 -0.4951 1.00000
316 -0.4286 1.00000
317 -0.4097 1.00000
318 -0.4004 1.00000
319 -0.3381 1.00062
320 -0.3372 1.00067
321 -0.3360 1.00075
322 -0.2304 0.86060
323 -0.2215 0.74426
324 -0.1813 0.13047
325 -0.1795 0.11141
326 -0.1738 0.05871
327 -0.1696 0.02909
328 -0.1644 0.00098
329 -0.1600 -0.01563
330 -0.1572 -0.02316
331 -0.1559 -0.02580
332 -0.1555 -0.02672
333 -0.1488 -0.03450
334 -0.1463 -0.03535
335 -0.1413 -0.03468
336 -0.1121 -0.01143
337 -0.1119 -0.01132
338 -0.1092 -0.00960
339 0.0346 -0.00000
340 0.0536 -0.00000
341 0.0589 -0.00000
342 0.0652 -0.00000
343 0.0685 -0.00000
344 0.0711 -0.00000
345 0.0720 -0.00000
346 0.0923 -0.00000
347 0.0940 -0.00000
348 0.0971 -0.00000
349 0.0989 -0.00000
350 0.1017 -0.00000
351 0.1043 -0.00000
352 0.1226 -0.00000
353 0.1807 -0.00000
354 0.3745 -0.00000
355 0.3770 -0.00000
356 0.3783 -0.00000
357 0.4034 -0.00000
358 0.4038 -0.00000
359 0.4061 -0.00000
360 0.4702 -0.00000
361 0.7362 -0.00000
362 0.7462 -0.00000
363 0.7627 -0.00000
364 1.2418 0.00000
365 1.8542 0.00000
366 1.8558 0.00000
367 1.8564 0.00000
368 1.8590 0.00000
369 1.8598 0.00000
370 1.8629 0.00000
371 2.1121 0.00000
372 2.1525 0.00000
373 2.1627 0.00000
374 2.1745 0.00000
375 2.1914 0.00000
376 2.1961 0.00000
377 2.2178 0.00000
378 2.2514 0.00000
379 2.3154 0.00000
380 2.3823 0.00000
381 2.3974 0.00000
382 2.3983 0.00000
383 2.4009 0.00000
384 2.4292 0.00000
385 2.4501 0.00000
386 2.5278 0.00000
387 2.5346 0.00000
388 2.5405 0.00000
389 2.8698 0.00000
390 2.8789 0.00000
391 2.8867 0.00000
392 3.4675 0.00000
393 3.4985 0.00000
394 3.5162 0.00000
395 3.5224 0.00000
396 3.5491 0.00000
397 3.5878 0.00000
398 4.3626 0.00000
399 4.4062 0.00000
400 4.4706 0.00000
401 4.4864 0.00000
402 4.5417 0.00000
403 4.5920 0.00000
404 4.7717 0.00000
405 5.1659 0.00000
406 5.2142 0.00000
407 5.2377 0.00000
408 5.3476 0.00000
409 5.3674 0.00000
410 5.3881 0.00000
411 5.4101 0.00000
412 5.4234 0.00000
413 5.4773 0.00000
414 5.5170 0.00000
415 5.7412 0.00000
416 5.8227 0.00000
417 5.8350 0.00000
418 5.8905 0.00000
419 5.9348 0.00000
420 5.9387 0.00000
421 5.9619 0.00000
422 6.1549 0.00000
423 6.2838 0.00000
424 6.3184 0.00000
425 6.3800 0.00000
426 6.4003 0.00000
427 6.4120 0.00000
428 6.4520 0.00000
429 6.5470 0.00000
430 6.6331 0.00000
431 6.6609 0.00000
432 6.7928 0.00000
433 6.8261 0.00000
434 6.8837 0.00000
435 6.9418 0.00000
436 6.9798 0.00000
437 7.0169 0.00000
438 7.1252 0.00000
439 7.1671 0.00000
440 7.1827 0.00000
441 7.2561 0.00000
442 7.3089 0.00000
443 7.3405 0.00000
444 7.3686 0.00000
445 7.4091 0.00000
446 7.4793 0.00000
447 7.5342 0.00000
448 8.7983 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.5449 1.00000
2 -21.4801 1.00000
3 -20.9027 1.00000
4 -20.6046 1.00000
5 -10.7780 1.00000
6 -10.0669 1.00000
7 -9.5737 1.00000
8 -8.8972 1.00000
9 -8.7960 1.00000
10 -8.2867 1.00000
11 -8.2850 1.00000
12 -8.2101 1.00000
13 -7.5738 1.00000
14 -7.3983 1.00000
15 -7.3956 1.00000
16 -7.2679 1.00000
17 -7.0982 1.00000
18 -7.0622 1.00000
19 -7.0605 1.00000
20 -7.0533 1.00000
21 -7.0464 1.00000
22 -6.8822 1.00000
23 -6.8798 1.00000
24 -6.8243 1.00000
25 -6.7260 1.00000
26 -6.7216 1.00000
27 -6.7019 1.00000
28 -6.6831 1.00000
29 -6.6639 1.00000
30 -6.6552 1.00000
31 -6.6340 1.00000
32 -6.5726 1.00000
33 -6.5519 1.00000
34 -6.5413 1.00000
35 -6.5111 1.00000
36 -6.4426 1.00000
37 -6.4387 1.00000
38 -6.4229 1.00000
39 -6.3340 1.00000
40 -6.3265 1.00000
41 -6.3212 1.00000
42 -6.2969 1.00000
43 -6.2928 1.00000
44 -6.1901 1.00000
45 -6.1808 1.00000
46 -6.1665 1.00000
47 -6.1237 1.00000
48 -6.0815 1.00000
49 -6.0752 1.00000
50 -6.0256 1.00000
51 -6.0128 1.00000
52 -6.0066 1.00000
53 -5.9799 1.00000
54 -5.9690 1.00000
55 -5.9501 1.00000
56 -5.9406 1.00000
57 -5.9301 1.00000
58 -5.9261 1.00000
59 -5.9238 1.00000
60 -5.9157 1.00000
61 -5.9066 1.00000
62 -5.9001 1.00000
63 -5.8934 1.00000
64 -5.8691 1.00000
65 -5.8136 1.00000
66 -5.7943 1.00000
67 -5.7489 1.00000
68 -5.7423 1.00000
69 -5.6827 1.00000
70 -5.6557 1.00000
71 -5.6410 1.00000
72 -5.5748 1.00000
73 -5.5658 1.00000
74 -5.5548 1.00000
75 -5.5499 1.00000
76 -5.4931 1.00000
77 -5.4901 1.00000
78 -5.3694 1.00000
79 -5.3628 1.00000
80 -5.2639 1.00000
81 -5.2517 1.00000
82 -5.2145 1.00000
83 -5.1903 1.00000
84 -5.1859 1.00000
85 -5.1416 1.00000
86 -5.1262 1.00000
87 -5.0852 1.00000
88 -5.0363 1.00000
89 -5.0249 1.00000
90 -5.0155 1.00000
91 -5.0079 1.00000
92 -4.9729 1.00000
93 -4.9694 1.00000
94 -4.9468 1.00000
95 -4.9272 1.00000
96 -4.8965 1.00000
97 -4.8467 1.00000
98 -4.8430 1.00000
99 -4.7888 1.00000
100 -4.7821 1.00000
101 -4.7418 1.00000
102 -4.7382 1.00000
103 -4.7230 1.00000
104 -4.7089 1.00000
105 -4.7004 1.00000
106 -4.6681 1.00000
107 -4.6624 1.00000
108 -4.5905 1.00000
109 -4.5890 1.00000
110 -4.5695 1.00000
111 -4.5426 1.00000
112 -4.5181 1.00000
113 -4.5172 1.00000
114 -4.4739 1.00000
115 -4.4678 1.00000
116 -4.4396 1.00000
117 -4.3693 1.00000
118 -4.3312 1.00000
119 -4.3211 1.00000
120 -4.2901 1.00000
121 -4.2838 1.00000
122 -4.2466 1.00000
123 -4.2157 1.00000
124 -4.1933 1.00000
125 -4.1349 1.00000
126 -4.1259 1.00000
127 -4.1212 1.00000
128 -4.1083 1.00000
129 -4.0906 1.00000
130 -4.0674 1.00000
131 -4.0317 1.00000
132 -4.0190 1.00000
133 -4.0151 1.00000
134 -3.9992 1.00000
135 -3.9933 1.00000
136 -3.9651 1.00000
137 -3.9509 1.00000
138 -3.9323 1.00000
139 -3.9196 1.00000
140 -3.9106 1.00000
141 -3.8972 1.00000
142 -3.8881 1.00000
143 -3.8617 1.00000
144 -3.8405 1.00000
145 -3.8035 1.00000
146 -3.7425 1.00000
147 -3.7283 1.00000
148 -3.7217 1.00000
149 -3.7084 1.00000
150 -3.7001 1.00000
151 -3.6956 1.00000
152 -3.6799 1.00000
153 -3.6683 1.00000
154 -3.6352 1.00000
155 -3.6308 1.00000
156 -3.6091 1.00000
157 -3.5879 1.00000
158 -3.5822 1.00000
159 -3.5730 1.00000
160 -3.5659 1.00000
161 -3.5366 1.00000
162 -3.5213 1.00000
163 -3.4975 1.00000
164 -3.4946 1.00000
165 -3.4903 1.00000
166 -3.4837 1.00000
167 -3.4519 1.00000
168 -3.4428 1.00000
169 -3.4366 1.00000
170 -3.4118 1.00000
171 -3.3967 1.00000
172 -3.3824 1.00000
173 -3.3718 1.00000
174 -3.3548 1.00000
175 -3.3443 1.00000
176 -3.3398 1.00000
177 -3.3233 1.00000
178 -3.3093 1.00000
179 -3.3055 1.00000
180 -3.2933 1.00000
181 -3.2699 1.00000
182 -3.2416 1.00000
183 -3.2153 1.00000
184 -3.2049 1.00000
185 -3.1930 1.00000
186 -3.1859 1.00000
187 -3.1720 1.00000
188 -3.1690 1.00000
189 -3.1546 1.00000
190 -3.1470 1.00000
191 -3.1411 1.00000
192 -3.1356 1.00000
193 -3.1281 1.00000
194 -3.1135 1.00000
195 -3.1083 1.00000
196 -3.0998 1.00000
197 -3.0788 1.00000
198 -3.0347 1.00000
199 -3.0165 1.00000
200 -2.9610 1.00000
201 -2.9534 1.00000
202 -2.9347 1.00000
203 -2.8904 1.00000
204 -2.8584 1.00000
205 -2.8456 1.00000
206 -2.8390 1.00000
207 -2.8287 1.00000
208 -2.8156 1.00000
209 -2.7623 1.00000
210 -2.7279 1.00000
211 -2.7262 1.00000
212 -2.7192 1.00000
213 -2.7104 1.00000
214 -2.6946 1.00000
215 -2.6158 1.00000
216 -2.5659 1.00000
217 -2.5496 1.00000
218 -2.5444 1.00000
219 -2.5358 1.00000
220 -2.5125 1.00000
221 -2.4879 1.00000
222 -2.3972 1.00000
223 -2.3874 1.00000
224 -2.3844 1.00000
225 -2.3795 1.00000
226 -2.3714 1.00000
227 -2.3666 1.00000
228 -2.3636 1.00000
229 -2.3500 1.00000
230 -2.3393 1.00000
231 -2.3363 1.00000
232 -2.3247 1.00000
233 -2.3131 1.00000
234 -2.2820 1.00000
235 -2.2709 1.00000
236 -2.2631 1.00000
237 -2.2499 1.00000
238 -2.1809 1.00000
239 -2.1762 1.00000
240 -2.1607 1.00000
241 -2.1507 1.00000
242 -2.1173 1.00000
243 -2.1046 1.00000
244 -2.0747 1.00000
245 -2.0341 1.00000
246 -1.9950 1.00000
247 -1.9725 1.00000
248 -1.9467 1.00000
249 -1.9269 1.00000
250 -1.9195 1.00000
251 -1.9030 1.00000
252 -1.8887 1.00000
253 -1.8120 1.00000
254 -1.7942 1.00000
255 -1.7900 1.00000
256 -1.7525 1.00000
257 -1.7195 1.00000
258 -1.7139 1.00000
259 -1.6212 1.00000
260 -1.6056 1.00000
261 -1.5976 1.00000
262 -1.5824 1.00000
263 -1.5753 1.00000
264 -1.5603 1.00000
265 -1.5528 1.00000
266 -1.5188 1.00000
267 -1.5072 1.00000
268 -1.4422 1.00000
269 -1.4153 1.00000
270 -1.4014 1.00000
271 -1.3949 1.00000
272 -1.3870 1.00000
273 -1.3785 1.00000
274 -1.3454 1.00000
275 -1.3265 1.00000
276 -1.3185 1.00000
277 -1.3095 1.00000
278 -1.3062 1.00000
279 -1.3008 1.00000
280 -1.2904 1.00000
281 -1.2713 1.00000
282 -1.2647 1.00000
283 -1.2444 1.00000
284 -1.2234 1.00000
285 -1.2120 1.00000
286 -1.1826 1.00000
287 -1.1811 1.00000
288 -1.1527 1.00000
289 -1.1392 1.00000
290 -1.1127 1.00000
291 -1.1008 1.00000
292 -1.0581 1.00000
293 -1.0458 1.00000
294 -1.0432 1.00000
295 -1.0367 1.00000
296 -1.0293 1.00000
297 -0.9983 1.00000
298 -0.8820 1.00000
299 -0.8778 1.00000
300 -0.8367 1.00000
301 -0.8252 1.00000
302 -0.8168 1.00000
303 -0.8128 1.00000
304 -0.7832 1.00000
305 -0.7678 1.00000
306 -0.7537 1.00000
307 -0.7119 1.00000
308 -0.7015 1.00000
309 -0.6830 1.00000
310 -0.6518 1.00000
311 -0.6388 1.00000
312 -0.6316 1.00000
313 -0.6191 1.00000
314 -0.5844 1.00000
315 -0.5727 1.00000
316 -0.5689 1.00000
317 -0.5271 1.00000
318 -0.5175 1.00000
319 -0.5092 1.00000
320 -0.4976 1.00000
321 -0.4589 1.00000
322 -0.4513 1.00000
323 -0.4191 1.00000
324 -0.4165 1.00000
325 -0.3990 1.00000
326 -0.3908 1.00000
327 -0.3833 1.00000
328 -0.3762 1.00001
329 -0.3685 1.00002
330 -0.3414 1.00045
331 -0.3361 1.00074
332 -0.3278 1.00157
333 -0.3253 1.00194
334 -0.3209 1.00278
335 -0.3059 1.00820
336 -0.2947 1.01567
337 -0.2156 0.65472
338 -0.1984 0.36892
339 -0.1941 0.30049
340 -0.1890 0.22539
341 -0.1442 -0.03542
342 -0.1365 -0.03192
343 -0.1306 -0.02701
344 -0.1232 -0.02029
345 -0.1205 -0.01783
346 -0.1120 -0.01134
347 -0.0918 -0.00282
348 -0.0892 -0.00228
349 0.0292 -0.00000
350 0.0674 -0.00000
351 0.0739 -0.00000
352 0.0979 -0.00000
353 0.0990 -0.00000
354 0.1279 -0.00000
355 0.1313 -0.00000
356 0.1423 -0.00000
357 0.3415 -0.00000
358 0.4485 -0.00000
359 0.4654 -0.00000
360 0.4704 -0.00000
361 0.5705 -0.00000
362 0.6090 -0.00000
363 0.6459 -0.00000
364 0.6603 -0.00000
365 0.7187 -0.00000
366 1.2170 0.00000
367 1.3046 0.00000
368 1.4062 0.00000
369 1.4136 0.00000
370 1.5176 0.00000
371 1.5853 0.00000
372 1.6761 0.00000
373 1.7434 0.00000
374 1.7748 0.00000
375 1.7787 0.00000
376 1.8911 0.00000
377 1.9498 0.00000
378 2.1068 0.00000
379 2.1168 0.00000
380 2.2866 0.00000
381 2.3023 0.00000
382 2.7481 0.00000
383 2.7727 0.00000
384 2.8040 0.00000
385 2.8410 0.00000
386 3.0123 0.00000
387 3.0863 0.00000
388 3.3178 0.00000
389 3.3224 0.00000
390 3.3568 0.00000
391 3.3851 0.00000
392 3.7749 0.00000
393 3.8317 0.00000
394 3.9727 0.00000
395 3.9978 0.00000
396 4.0526 0.00000
397 4.1035 0.00000
398 4.1304 0.00000
399 4.2438 0.00000
400 4.2716 0.00000
401 4.7496 0.00000
402 5.0438 0.00000
403 5.0550 0.00000
404 5.1194 0.00000
405 5.1970 0.00000
406 5.2512 0.00000
407 5.3163 0.00000
408 5.3766 0.00000
409 5.4126 0.00000
410 5.4389 0.00000
411 5.4830 0.00000
412 5.5255 0.00000
413 5.5959 0.00000
414 5.7210 0.00000
415 5.7647 0.00000
416 5.8069 0.00000
417 5.8801 0.00000
418 5.9269 0.00000
419 5.9391 0.00000
420 5.9613 0.00000
421 5.9834 0.00000
422 5.9894 0.00000
423 5.9980 0.00000
424 6.0150 0.00000
425 6.0715 0.00000
426 6.0895 0.00000
427 6.1996 0.00000
428 6.3121 0.00000
429 6.3599 0.00000
430 6.4507 0.00000
431 6.5354 0.00000
432 6.6080 0.00000
433 6.6519 0.00000
434 6.6673 0.00000
435 6.7223 0.00000
436 6.7558 0.00000
437 6.7854 0.00000
438 6.8320 0.00000
439 6.8514 0.00000
440 6.8819 0.00000
441 6.9039 0.00000
442 6.9421 0.00000
443 6.9615 0.00000
444 6.9726 0.00000
445 7.0909 0.00000
446 7.2089 0.00000
447 7.2354 0.00000
448 7.4453 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5449 1.00000
2 -21.4802 1.00000
3 -20.9027 1.00000
4 -20.6046 1.00000
5 -10.7780 1.00000
6 -10.0669 1.00000
7 -9.5736 1.00000
8 -8.8963 1.00000
9 -8.7971 1.00000
10 -8.2868 1.00000
11 -8.2841 1.00000
12 -8.2105 1.00000
13 -7.5747 1.00000
14 -7.3981 1.00000
15 -7.3957 1.00000
16 -7.2681 1.00000
17 -7.0981 1.00000
18 -7.0623 1.00000
19 -7.0614 1.00000
20 -7.0506 1.00000
21 -7.0455 1.00000
22 -6.8817 1.00000
23 -6.8793 1.00000
24 -6.8243 1.00000
25 -6.7259 1.00000
26 -6.7237 1.00000
27 -6.7087 1.00000
28 -6.6771 1.00000
29 -6.6617 1.00000
30 -6.6567 1.00000
31 -6.6354 1.00000
32 -6.5721 1.00000
33 -6.5503 1.00000
34 -6.5404 1.00000
35 -6.5115 1.00000
36 -6.4415 1.00000
37 -6.4399 1.00000
38 -6.4226 1.00000
39 -6.3369 1.00000
40 -6.3245 1.00000
41 -6.3208 1.00000
42 -6.2959 1.00000
43 -6.2922 1.00000
44 -6.1912 1.00000
45 -6.1836 1.00000
46 -6.1696 1.00000
47 -6.1334 1.00000
48 -6.0794 1.00000
49 -6.0757 1.00000
50 -6.0202 1.00000
51 -6.0124 1.00000
52 -5.9900 1.00000
53 -5.9806 1.00000
54 -5.9743 1.00000
55 -5.9553 1.00000
56 -5.9481 1.00000
57 -5.9333 1.00000
58 -5.9252 1.00000
59 -5.9222 1.00000
60 -5.9115 1.00000
61 -5.9050 1.00000
62 -5.8988 1.00000
63 -5.8934 1.00000
64 -5.8420 1.00000
65 -5.8182 1.00000
66 -5.8104 1.00000
67 -5.7498 1.00000
68 -5.7443 1.00000
69 -5.6763 1.00000
70 -5.6567 1.00000
71 -5.6452 1.00000
72 -5.5745 1.00000
73 -5.5685 1.00000
74 -5.5550 1.00000
75 -5.5534 1.00000
76 -5.4937 1.00000
77 -5.4903 1.00000
78 -5.3741 1.00000
79 -5.3637 1.00000
80 -5.2793 1.00000
81 -5.2470 1.00000
82 -5.2025 1.00000
83 -5.1909 1.00000
84 -5.1821 1.00000
85 -5.1393 1.00000
86 -5.1329 1.00000
87 -5.0835 1.00000
88 -5.0375 1.00000
89 -5.0305 1.00000
90 -5.0152 1.00000
91 -5.0013 1.00000
92 -4.9702 1.00000
93 -4.9674 1.00000
94 -4.9419 1.00000
95 -4.9334 1.00000
96 -4.8945 1.00000
97 -4.8460 1.00000
98 -4.8417 1.00000
99 -4.7887 1.00000
100 -4.7822 1.00000
101 -4.7416 1.00000
102 -4.7403 1.00000
103 -4.7189 1.00000
104 -4.7075 1.00000
105 -4.7033 1.00000
106 -4.6677 1.00000
107 -4.6633 1.00000
108 -4.5902 1.00000
109 -4.5851 1.00000
110 -4.5597 1.00000
111 -4.5520 1.00000
112 -4.5276 1.00000
113 -4.5143 1.00000
114 -4.4710 1.00000
115 -4.4680 1.00000
116 -4.4408 1.00000
117 -4.3598 1.00000
118 -4.3307 1.00000
119 -4.3259 1.00000
120 -4.2997 1.00000
121 -4.2848 1.00000
122 -4.2515 1.00000
123 -4.2152 1.00000
124 -4.1886 1.00000
125 -4.1345 1.00000
126 -4.1268 1.00000
127 -4.1212 1.00000
128 -4.0974 1.00000
129 -4.0904 1.00000
130 -4.0718 1.00000
131 -4.0365 1.00000
132 -4.0204 1.00000
133 -4.0149 1.00000
134 -4.0004 1.00000
135 -3.9914 1.00000
136 -3.9678 1.00000
137 -3.9470 1.00000
138 -3.9361 1.00000
139 -3.9210 1.00000
140 -3.9072 1.00000
141 -3.8956 1.00000
142 -3.8821 1.00000
143 -3.8545 1.00000
144 -3.8304 1.00000
145 -3.8010 1.00000
146 -3.7473 1.00000
147 -3.7290 1.00000
148 -3.7191 1.00000
149 -3.7135 1.00000
150 -3.7039 1.00000
151 -3.6999 1.00000
152 -3.6869 1.00000
153 -3.6676 1.00000
154 -3.6335 1.00000
155 -3.6325 1.00000
156 -3.6079 1.00000
157 -3.5852 1.00000
158 -3.5797 1.00000
159 -3.5717 1.00000
160 -3.5649 1.00000
161 -3.5364 1.00000
162 -3.5104 1.00000
163 -3.4996 1.00000
164 -3.4944 1.00000
165 -3.4913 1.00000
166 -3.4779 1.00000
167 -3.4511 1.00000
168 -3.4408 1.00000
169 -3.4383 1.00000
170 -3.4113 1.00000
171 -3.3894 1.00000
172 -3.3810 1.00000
173 -3.3649 1.00000
174 -3.3475 1.00000
175 -3.3440 1.00000
176 -3.3302 1.00000
177 -3.3205 1.00000
178 -3.3159 1.00000
179 -3.3039 1.00000
180 -3.2964 1.00000
181 -3.2761 1.00000
182 -3.2399 1.00000
183 -3.2163 1.00000
184 -3.2087 1.00000
185 -3.1936 1.00000
186 -3.1870 1.00000
187 -3.1777 1.00000
188 -3.1645 1.00000
189 -3.1553 1.00000
190 -3.1497 1.00000
191 -3.1419 1.00000
192 -3.1354 1.00000
193 -3.1345 1.00000
194 -3.1180 1.00000
195 -3.1037 1.00000
196 -3.0966 1.00000
197 -3.0822 1.00000
198 -3.0461 1.00000
199 -3.0353 1.00000
200 -2.9625 1.00000
201 -2.9410 1.00000
202 -2.9245 1.00000
203 -2.9180 1.00000
204 -2.8591 1.00000
205 -2.8479 1.00000
206 -2.8394 1.00000
207 -2.8257 1.00000
208 -2.8165 1.00000
209 -2.7833 1.00000
210 -2.7287 1.00000
211 -2.7239 1.00000
212 -2.7209 1.00000
213 -2.7127 1.00000
214 -2.6711 1.00000
215 -2.6151 1.00000
216 -2.5644 1.00000
217 -2.5475 1.00000
218 -2.5424 1.00000
219 -2.5393 1.00000
220 -2.5294 1.00000
221 -2.4930 1.00000
222 -2.3927 1.00000
223 -2.3872 1.00000
224 -2.3831 1.00000
225 -2.3799 1.00000
226 -2.3713 1.00000
227 -2.3700 1.00000
228 -2.3645 1.00000
229 -2.3582 1.00000
230 -2.3420 1.00000
231 -2.3333 1.00000
232 -2.3222 1.00000
233 -2.3066 1.00000
234 -2.2768 1.00000
235 -2.2724 1.00000
236 -2.2616 1.00000
237 -2.2485 1.00000
238 -2.1791 1.00000
239 -2.1753 1.00000
240 -2.1618 1.00000
241 -2.1534 1.00000
242 -2.1156 1.00000
243 -2.0998 1.00000
244 -2.0664 1.00000
245 -2.0141 1.00000
246 -1.9948 1.00000
247 -1.9666 1.00000
248 -1.9581 1.00000
249 -1.9331 1.00000
250 -1.9124 1.00000
251 -1.9013 1.00000
252 -1.8930 1.00000
253 -1.8129 1.00000
254 -1.8001 1.00000
255 -1.7837 1.00000
256 -1.7760 1.00000
257 -1.7178 1.00000
258 -1.7127 1.00000
259 -1.6245 1.00000
260 -1.6079 1.00000
261 -1.6009 1.00000
262 -1.5844 1.00000
263 -1.5694 1.00000
264 -1.5614 1.00000
265 -1.5512 1.00000
266 -1.5192 1.00000
267 -1.5014 1.00000
268 -1.4339 1.00000
269 -1.4218 1.00000
270 -1.3971 1.00000
271 -1.3939 1.00000
272 -1.3827 1.00000
273 -1.3754 1.00000
274 -1.3434 1.00000
275 -1.3402 1.00000
276 -1.3158 1.00000
277 -1.3084 1.00000
278 -1.3064 1.00000
279 -1.2994 1.00000
280 -1.2931 1.00000
281 -1.2715 1.00000
282 -1.2638 1.00000
283 -1.2426 1.00000
284 -1.2379 1.00000
285 -1.2064 1.00000
286 -1.1884 1.00000
287 -1.1807 1.00000
288 -1.1521 1.00000
289 -1.1460 1.00000
290 -1.1102 1.00000
291 -1.1019 1.00000
292 -1.0557 1.00000
293 -1.0455 1.00000
294 -1.0436 1.00000
295 -1.0330 1.00000
296 -1.0252 1.00000
297 -1.0073 1.00000
298 -0.8834 1.00000
299 -0.8750 1.00000
300 -0.8370 1.00000
301 -0.8275 1.00000
302 -0.8178 1.00000
303 -0.8056 1.00000
304 -0.7735 1.00000
305 -0.7672 1.00000
306 -0.7563 1.00000
307 -0.7127 1.00000
308 -0.7022 1.00000
309 -0.6845 1.00000
310 -0.6427 1.00000
311 -0.6390 1.00000
312 -0.6290 1.00000
313 -0.6176 1.00000
314 -0.5856 1.00000
315 -0.5726 1.00000
316 -0.5684 1.00000
317 -0.5292 1.00000
318 -0.5141 1.00000
319 -0.5120 1.00000
320 -0.4968 1.00000
321 -0.4582 1.00000
322 -0.4499 1.00000
323 -0.4233 1.00000
324 -0.4171 1.00000
325 -0.3939 1.00000
326 -0.3927 1.00000
327 -0.3837 1.00000
328 -0.3763 1.00001
329 -0.3690 1.00002
330 -0.3414 1.00045
331 -0.3336 1.00094
332 -0.3297 1.00133
333 -0.3255 1.00191
334 -0.3148 1.00445
335 -0.3064 1.00791
336 -0.2959 1.01470
337 -0.2164 0.66743
338 -0.1998 0.39149
339 -0.1933 0.28765
340 -0.1891 0.22783
341 -0.1445 -0.03544
342 -0.1384 -0.03320
343 -0.1312 -0.02759
344 -0.1264 -0.02317
345 -0.1225 -0.01961
346 -0.1089 -0.00943
347 -0.0911 -0.00267
348 -0.0891 -0.00227
349 0.0415 -0.00000
350 0.0584 -0.00000
351 0.0690 -0.00000
352 0.0983 -0.00000
353 0.1033 -0.00000
354 0.1288 -0.00000
355 0.1342 -0.00000
356 0.1430 -0.00000
357 0.3371 -0.00000
358 0.4489 -0.00000
359 0.4662 -0.00000
360 0.4707 -0.00000
361 0.5844 -0.00000
362 0.6014 -0.00000
363 0.6508 -0.00000
364 0.6616 -0.00000
365 0.7198 -0.00000
366 1.2289 0.00000
367 1.3015 0.00000
368 1.4051 0.00000
369 1.4077 0.00000
370 1.5111 0.00000
371 1.5858 0.00000
372 1.6941 0.00000
373 1.7191 0.00000
374 1.7737 0.00000
375 1.7754 0.00000
376 1.9148 0.00000
377 1.9488 0.00000
378 2.1013 0.00000
379 2.1134 0.00000
380 2.2826 0.00000
381 2.2951 0.00000
382 2.7514 0.00000
383 2.7816 0.00000
384 2.7963 0.00000
385 2.8350 0.00000
386 3.0045 0.00000
387 3.0860 0.00000
388 3.3201 0.00000
389 3.3219 0.00000
390 3.3466 0.00000
391 3.3841 0.00000
392 3.8004 0.00000
393 3.8046 0.00000
394 3.9728 0.00000
395 3.9966 0.00000
396 4.0589 0.00000
397 4.1030 0.00000
398 4.1214 0.00000
399 4.2587 0.00000
400 4.2677 0.00000
401 4.7849 0.00000
402 5.0385 0.00000
403 5.0555 0.00000
404 5.0618 0.00000
405 5.2024 0.00000
406 5.2699 0.00000
407 5.3104 0.00000
408 5.3588 0.00000
409 5.3987 0.00000
410 5.4394 0.00000
411 5.4799 0.00000
412 5.5244 0.00000
413 5.6059 0.00000
414 5.7318 0.00000
415 5.7680 0.00000
416 5.8130 0.00000
417 5.8914 0.00000
418 5.9209 0.00000
419 5.9519 0.00000
420 5.9757 0.00000
421 5.9893 0.00000
422 5.9940 0.00000
423 6.0049 0.00000
424 6.0321 0.00000
425 6.0748 0.00000
426 6.1049 0.00000
427 6.2031 0.00000
428 6.2757 0.00000
429 6.3695 0.00000
430 6.4474 0.00000
431 6.4979 0.00000
432 6.5942 0.00000
433 6.6493 0.00000
434 6.6947 0.00000
435 6.7375 0.00000
436 6.7736 0.00000
437 6.7801 0.00000
438 6.8143 0.00000
439 6.8605 0.00000
440 6.8975 0.00000
441 6.9238 0.00000
442 6.9524 0.00000
443 6.9671 0.00000
444 7.0560 0.00000
445 7.0931 0.00000
446 7.1667 0.00000
447 7.2182 0.00000
448 7.3998 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.5449 1.00000
2 -21.4801 1.00000
3 -20.9027 1.00000
4 -20.6046 1.00000
5 -10.7780 1.00000
6 -10.0671 1.00000
7 -9.5738 1.00000
8 -8.8982 1.00000
9 -8.7950 1.00000
10 -8.2866 1.00000
11 -8.2844 1.00000
12 -8.2101 1.00000
13 -7.5740 1.00000
14 -7.3966 1.00000
15 -7.3950 1.00000
16 -7.2716 1.00000
17 -7.0974 1.00000
18 -7.0639 1.00000
19 -7.0609 1.00000
20 -7.0550 1.00000
21 -7.0452 1.00000
22 -6.8811 1.00000
23 -6.8788 1.00000
24 -6.8241 1.00000
25 -6.7276 1.00000
26 -6.7223 1.00000
27 -6.7019 1.00000
28 -6.6870 1.00000
29 -6.6567 1.00000
30 -6.6552 1.00000
31 -6.6308 1.00000
32 -6.5719 1.00000
33 -6.5528 1.00000
34 -6.5475 1.00000
35 -6.5097 1.00000
36 -6.4439 1.00000
37 -6.4419 1.00000
38 -6.4215 1.00000
39 -6.3328 1.00000
40 -6.3271 1.00000
41 -6.3213 1.00000
42 -6.2964 1.00000
43 -6.2897 1.00000
44 -6.1901 1.00000
45 -6.1840 1.00000
46 -6.1628 1.00000
47 -6.1179 1.00000
48 -6.0914 1.00000
49 -6.0707 1.00000
50 -6.0259 1.00000
51 -6.0091 1.00000
52 -6.0009 1.00000
53 -5.9805 1.00000
54 -5.9713 1.00000
55 -5.9540 1.00000
56 -5.9368 1.00000
57 -5.9274 1.00000
58 -5.9232 1.00000
59 -5.9194 1.00000
60 -5.9167 1.00000
61 -5.9040 1.00000
62 -5.8999 1.00000
63 -5.8963 1.00000
64 -5.8718 1.00000
65 -5.8176 1.00000
66 -5.7912 1.00000
67 -5.7509 1.00000
68 -5.7433 1.00000
69 -5.6791 1.00000
70 -5.6571 1.00000
71 -5.6483 1.00000
72 -5.5742 1.00000
73 -5.5680 1.00000
74 -5.5560 1.00000
75 -5.5491 1.00000
76 -5.4947 1.00000
77 -5.4919 1.00000
78 -5.3740 1.00000
79 -5.3611 1.00000
80 -5.2798 1.00000
81 -5.2466 1.00000
82 -5.2157 1.00000
83 -5.1918 1.00000
84 -5.1661 1.00000
85 -5.1350 1.00000
86 -5.1336 1.00000
87 -5.0924 1.00000
88 -5.0367 1.00000
89 -5.0267 1.00000
90 -5.0203 1.00000
91 -4.9945 1.00000
92 -4.9750 1.00000
93 -4.9615 1.00000
94 -4.9396 1.00000
95 -4.9348 1.00000
96 -4.9064 1.00000
97 -4.8500 1.00000
98 -4.8380 1.00000
99 -4.7911 1.00000
100 -4.7742 1.00000
101 -4.7408 1.00000
102 -4.7354 1.00000
103 -4.7203 1.00000
104 -4.7062 1.00000
105 -4.6995 1.00000
106 -4.6697 1.00000
107 -4.6647 1.00000
108 -4.5916 1.00000
109 -4.5826 1.00000
110 -4.5623 1.00000
111 -4.5547 1.00000
112 -4.5294 1.00000
113 -4.5078 1.00000
114 -4.4748 1.00000
115 -4.4681 1.00000
116 -4.4403 1.00000
117 -4.3564 1.00000
118 -4.3343 1.00000
119 -4.3290 1.00000
120 -4.3041 1.00000
121 -4.2835 1.00000
122 -4.2655 1.00000
123 -4.2132 1.00000
124 -4.1780 1.00000
125 -4.1338 1.00000
126 -4.1256 1.00000
127 -4.1128 1.00000
128 -4.1049 1.00000
129 -4.0854 1.00000
130 -4.0633 1.00000
131 -4.0348 1.00000
132 -4.0259 1.00000
133 -4.0157 1.00000
134 -3.9924 1.00000
135 -3.9881 1.00000
136 -3.9573 1.00000
137 -3.9443 1.00000
138 -3.9369 1.00000
139 -3.9299 1.00000
140 -3.9154 1.00000
141 -3.9000 1.00000
142 -3.8898 1.00000
143 -3.8597 1.00000
144 -3.8460 1.00000
145 -3.8045 1.00000
146 -3.7423 1.00000
147 -3.7199 1.00000
148 -3.7123 1.00000
149 -3.7092 1.00000
150 -3.7049 1.00000
151 -3.6986 1.00000
152 -3.6799 1.00000
153 -3.6624 1.00000
154 -3.6333 1.00000
155 -3.6289 1.00000
156 -3.6045 1.00000
157 -3.5902 1.00000
158 -3.5876 1.00000
159 -3.5710 1.00000
160 -3.5629 1.00000
161 -3.5371 1.00000
162 -3.5203 1.00000
163 -3.5071 1.00000
164 -3.5015 1.00000
165 -3.4953 1.00000
166 -3.4868 1.00000
167 -3.4578 1.00000
168 -3.4524 1.00000
169 -3.4365 1.00000
170 -3.4066 1.00000
171 -3.3841 1.00000
172 -3.3804 1.00000
173 -3.3709 1.00000
174 -3.3558 1.00000
175 -3.3503 1.00000
176 -3.3328 1.00000
177 -3.3311 1.00000
178 -3.3145 1.00000
179 -3.3093 1.00000
180 -3.2941 1.00000
181 -3.2737 1.00000
182 -3.2336 1.00000
183 -3.2211 1.00000
184 -3.2123 1.00000
185 -3.1928 1.00000
186 -3.1866 1.00000
187 -3.1769 1.00000
188 -3.1698 1.00000
189 -3.1481 1.00000
190 -3.1424 1.00000
191 -3.1348 1.00000
192 -3.1273 1.00000
193 -3.1181 1.00000
194 -3.1155 1.00000
195 -3.1085 1.00000
196 -3.0935 1.00000
197 -3.0752 1.00000
198 -3.0364 1.00000
199 -3.0225 1.00000
200 -2.9526 1.00000
201 -2.9462 1.00000
202 -2.9335 1.00000
203 -2.9108 1.00000
204 -2.8541 1.00000
205 -2.8440 1.00000
206 -2.8382 1.00000
207 -2.8316 1.00000
208 -2.8226 1.00000
209 -2.7783 1.00000
210 -2.7314 1.00000
211 -2.7254 1.00000
212 -2.7217 1.00000
213 -2.7143 1.00000
214 -2.6816 1.00000
215 -2.6201 1.00000
216 -2.5587 1.00000
217 -2.5559 1.00000
218 -2.5454 1.00000
219 -2.5417 1.00000
220 -2.5119 1.00000
221 -2.4978 1.00000
222 -2.3948 1.00000
223 -2.3908 1.00000
224 -2.3844 1.00000
225 -2.3802 1.00000
226 -2.3709 1.00000
227 -2.3659 1.00000
228 -2.3596 1.00000
229 -2.3570 1.00000
230 -2.3478 1.00000
231 -2.3336 1.00000
232 -2.3187 1.00000
233 -2.3088 1.00000
234 -2.2750 1.00000
235 -2.2669 1.00000
236 -2.2621 1.00000
237 -2.2493 1.00000
238 -2.1872 1.00000
239 -2.1787 1.00000
240 -2.1490 1.00000
241 -2.1453 1.00000
242 -2.1163 1.00000
243 -2.0953 1.00000
244 -2.0842 1.00000
245 -2.0152 1.00000
246 -1.9969 1.00000
247 -1.9634 1.00000
248 -1.9573 1.00000
249 -1.9237 1.00000
250 -1.9135 1.00000
251 -1.9062 1.00000
252 -1.8961 1.00000
253 -1.8125 1.00000
254 -1.7989 1.00000
255 -1.7774 1.00000
256 -1.7769 1.00000
257 -1.7156 1.00000
258 -1.7114 1.00000
259 -1.6214 1.00000
260 -1.6090 1.00000
261 -1.6033 1.00000
262 -1.5801 1.00000
263 -1.5769 1.00000
264 -1.5607 1.00000
265 -1.5507 1.00000
266 -1.5206 1.00000
267 -1.4990 1.00000
268 -1.4316 1.00000
269 -1.4132 1.00000
270 -1.4036 1.00000
271 -1.3961 1.00000
272 -1.3905 1.00000
273 -1.3785 1.00000
274 -1.3397 1.00000
275 -1.3392 1.00000
276 -1.3190 1.00000
277 -1.3085 1.00000
278 -1.3056 1.00000
279 -1.2947 1.00000
280 -1.2917 1.00000
281 -1.2682 1.00000
282 -1.2652 1.00000
283 -1.2474 1.00000
284 -1.2340 1.00000
285 -1.2050 1.00000
286 -1.1935 1.00000
287 -1.1792 1.00000
288 -1.1563 1.00000
289 -1.1394 1.00000
290 -1.1080 1.00000
291 -1.1047 1.00000
292 -1.0527 1.00000
293 -1.0443 1.00000
294 -1.0433 1.00000
295 -1.0352 1.00000
296 -1.0245 1.00000
297 -1.0105 1.00000
298 -0.8788 1.00000
299 -0.8720 1.00000
300 -0.8546 1.00000
301 -0.8299 1.00000
302 -0.8201 1.00000
303 -0.8096 1.00000
304 -0.7732 1.00000
305 -0.7665 1.00000
306 -0.7547 1.00000
307 -0.7157 1.00000
308 -0.7026 1.00000
309 -0.6786 1.00000
310 -0.6450 1.00000
311 -0.6373 1.00000
312 -0.6345 1.00000
313 -0.6165 1.00000
314 -0.5858 1.00000
315 -0.5722 1.00000
316 -0.5710 1.00000
317 -0.5273 1.00000
318 -0.5155 1.00000
319 -0.5111 1.00000
320 -0.4992 1.00000
321 -0.4616 1.00000
322 -0.4506 1.00000
323 -0.4183 1.00000
324 -0.4165 1.00000
325 -0.3969 1.00000
326 -0.3932 1.00000
327 -0.3830 1.00000
328 -0.3789 1.00001
329 -0.3736 1.00001
330 -0.3399 1.00052
331 -0.3331 1.00098
332 -0.3274 1.00163
333 -0.3244 1.00209
334 -0.3170 1.00377
335 -0.2965 1.01429
336 -0.2958 1.01483
337 -0.2116 0.58881
338 -0.1957 0.32544
339 -0.1914 0.26005
340 -0.1835 0.15582
341 -0.1389 -0.03350
342 -0.1311 -0.02748
343 -0.1269 -0.02369
344 -0.1229 -0.01994
345 -0.1206 -0.01794
346 -0.1135 -0.01240
347 -0.0904 -0.00251
348 -0.0890 -0.00225
349 0.0541 -0.00000
350 0.0614 -0.00000
351 0.0691 -0.00000
352 0.0900 -0.00000
353 0.0907 -0.00000
354 0.1264 -0.00000
355 0.1309 -0.00000
356 0.1433 -0.00000
357 0.3345 -0.00000
358 0.4533 -0.00000
359 0.4671 -0.00000
360 0.4683 -0.00000
361 0.5809 -0.00000
362 0.5978 -0.00000
363 0.6529 -0.00000
364 0.6555 -0.00000
365 0.7176 -0.00000
366 1.2235 0.00000
367 1.2946 0.00000
368 1.4066 0.00000
369 1.4136 0.00000
370 1.5035 0.00000
371 1.5904 0.00000
372 1.6972 0.00000
373 1.7166 0.00000
374 1.7734 0.00000
375 1.7757 0.00000
376 1.9116 0.00000
377 1.9635 0.00000
378 2.1008 0.00000
379 2.1080 0.00000
380 2.2840 0.00000
381 2.2925 0.00000
382 2.7581 0.00000
383 2.7834 0.00000
384 2.8058 0.00000
385 2.8234 0.00000
386 2.9962 0.00000
387 3.0866 0.00000
388 3.3192 0.00000
389 3.3240 0.00000
390 3.3528 0.00000
391 3.3820 0.00000
392 3.7945 0.00000
393 3.8142 0.00000
394 3.9579 0.00000
395 4.0171 0.00000
396 4.0488 0.00000
397 4.0977 0.00000
398 4.1149 0.00000
399 4.2562 0.00000
400 4.2713 0.00000
401 4.7717 0.00000
402 5.0367 0.00000
403 5.0566 0.00000
404 5.1040 0.00000
405 5.1765 0.00000
406 5.2652 0.00000
407 5.2847 0.00000
408 5.3686 0.00000
409 5.4224 0.00000
410 5.4412 0.00000
411 5.4701 0.00000
412 5.5107 0.00000
413 5.6358 0.00000
414 5.7379 0.00000
415 5.7629 0.00000
416 5.8401 0.00000
417 5.8931 0.00000
418 5.9326 0.00000
419 5.9467 0.00000
420 5.9589 0.00000
421 5.9873 0.00000
422 5.9940 0.00000
423 6.0020 0.00000
424 6.0318 0.00000
425 6.0738 0.00000
426 6.1061 0.00000
427 6.1617 0.00000
428 6.2620 0.00000
429 6.3602 0.00000
430 6.4497 0.00000
431 6.5021 0.00000
432 6.5742 0.00000
433 6.6573 0.00000
434 6.7051 0.00000
435 6.7279 0.00000
436 6.7762 0.00000
437 6.7866 0.00000
438 6.8030 0.00000
439 6.8279 0.00000
440 6.8680 0.00000
441 6.9275 0.00000
442 6.9475 0.00000
443 6.9722 0.00000
444 7.0564 0.00000
445 7.0994 0.00000
446 7.1709 0.00000
447 7.2602 0.00000
448 7.5574 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.5449 1.00000
2 -21.4802 1.00000
3 -20.9028 1.00000
4 -20.6047 1.00000
5 -10.7780 1.00000
6 -10.0662 1.00000
7 -9.1181 1.00000
8 -9.1129 1.00000
9 -9.1018 1.00000
10 -8.7960 1.00000
11 -7.7704 1.00000
12 -7.7661 1.00000
13 -7.7600 1.00000
14 -7.4173 1.00000
15 -7.4134 1.00000
16 -7.4102 1.00000
17 -6.9592 1.00000
18 -6.9510 1.00000
19 -6.9470 1.00000
20 -6.9309 1.00000
21 -6.9280 1.00000
22 -6.9244 1.00000
23 -6.7113 1.00000
24 -6.6989 1.00000
25 -6.6606 1.00000
26 -6.6514 1.00000
27 -6.6404 1.00000
28 -6.6308 1.00000
29 -6.6277 1.00000
30 -6.5991 1.00000
31 -6.5816 1.00000
32 -6.5800 1.00000
33 -6.5768 1.00000
34 -6.5719 1.00000
35 -6.5696 1.00000
36 -6.5658 1.00000
37 -6.5574 1.00000
38 -6.4463 1.00000
39 -6.4369 1.00000
40 -6.4310 1.00000
41 -6.4250 1.00000
42 -6.4182 1.00000
43 -6.4133 1.00000
44 -6.3816 1.00000
45 -6.3730 1.00000
46 -6.3706 1.00000
47 -6.1367 1.00000
48 -6.1333 1.00000
49 -6.1328 1.00000
50 -6.1285 1.00000
51 -6.1257 1.00000
52 -6.1244 1.00000
53 -6.0227 1.00000
54 -6.0045 1.00000
55 -5.9975 1.00000
56 -5.9949 1.00000
57 -5.9429 1.00000
58 -5.9293 1.00000
59 -5.9265 1.00000
60 -5.9237 1.00000
61 -5.9165 1.00000
62 -5.8522 1.00000
63 -5.6563 1.00000
64 -5.6532 1.00000
65 -5.6395 1.00000
66 -5.6264 1.00000
67 -5.6250 1.00000
68 -5.6195 1.00000
69 -5.6176 1.00000
70 -5.6142 1.00000
71 -5.6081 1.00000
72 -5.5902 1.00000
73 -5.5851 1.00000
74 -5.5823 1.00000
75 -5.4961 1.00000
76 -5.4927 1.00000
77 -5.4846 1.00000
78 -5.4812 1.00000
79 -5.4786 1.00000
80 -5.4768 1.00000
81 -5.3737 1.00000
82 -5.3554 1.00000
83 -5.3473 1.00000
84 -5.2097 1.00000
85 -5.1475 1.00000
86 -5.1405 1.00000
87 -5.1164 1.00000
88 -5.0241 1.00000
89 -5.0153 1.00000
90 -5.0115 1.00000
91 -5.0031 1.00000
92 -4.9995 1.00000
93 -4.9931 1.00000
94 -4.9830 1.00000
95 -4.9778 1.00000
96 -4.9758 1.00000
97 -4.9692 1.00000
98 -4.9302 1.00000
99 -4.8614 1.00000
100 -4.8600 1.00000
101 -4.8565 1.00000
102 -4.7550 1.00000
103 -4.6792 1.00000
104 -4.6687 1.00000
105 -4.6612 1.00000
106 -4.6596 1.00000
107 -4.6523 1.00000
108 -4.6486 1.00000
109 -4.6351 1.00000
110 -4.5199 1.00000
111 -4.5170 1.00000
112 -4.5106 1.00000
113 -4.4384 1.00000
114 -4.4025 1.00000
115 -4.3915 1.00000
116 -4.3300 1.00000
117 -4.3063 1.00000
118 -4.2944 1.00000
119 -4.2880 1.00000
120 -4.2812 1.00000
121 -4.2731 1.00000
122 -4.2662 1.00000
123 -4.2628 1.00000
124 -4.2598 1.00000
125 -4.2569 1.00000
126 -4.2509 1.00000
127 -4.2438 1.00000
128 -4.1658 1.00000
129 -4.0031 1.00000
130 -3.9890 1.00000
131 -3.9788 1.00000
132 -3.9707 1.00000
133 -3.9576 1.00000
134 -3.9517 1.00000
135 -3.9468 1.00000
136 -3.9394 1.00000
137 -3.8974 1.00000
138 -3.8945 1.00000
139 -3.8750 1.00000
140 -3.8249 1.00000
141 -3.8159 1.00000
142 -3.8101 1.00000
143 -3.8016 1.00000
144 -3.7975 1.00000
145 -3.7827 1.00000
146 -3.7602 1.00000
147 -3.7292 1.00000
148 -3.7192 1.00000
149 -3.7080 1.00000
150 -3.7050 1.00000
151 -3.6977 1.00000
152 -3.6910 1.00000
153 -3.6811 1.00000
154 -3.6606 1.00000
155 -3.6566 1.00000
156 -3.6451 1.00000
157 -3.6414 1.00000
158 -3.6267 1.00000
159 -3.6154 1.00000
160 -3.6072 1.00000
161 -3.5784 1.00000
162 -3.5690 1.00000
163 -3.5472 1.00000
164 -3.5305 1.00000
165 -3.4964 1.00000
166 -3.4914 1.00000
167 -3.4670 1.00000
168 -3.4484 1.00000
169 -3.4352 1.00000
170 -3.4306 1.00000
171 -3.4262 1.00000
172 -3.4139 1.00000
173 -3.4080 1.00000
174 -3.4064 1.00000
175 -3.4007 1.00000
176 -3.3920 1.00000
177 -3.3618 1.00000
178 -3.3533 1.00000
179 -3.3506 1.00000
180 -3.3385 1.00000
181 -3.3250 1.00000
182 -3.3098 1.00000
183 -3.3014 1.00000
184 -3.2734 1.00000
185 -3.2665 1.00000
186 -3.2498 1.00000
187 -3.2345 1.00000
188 -3.2286 1.00000
189 -3.2017 1.00000
190 -3.1658 1.00000
191 -3.1431 1.00000
192 -3.0923 1.00000
193 -3.0877 1.00000
194 -3.0812 1.00000
195 -3.0754 1.00000
196 -3.0568 1.00000
197 -2.9879 1.00000
198 -2.9788 1.00000
199 -2.9718 1.00000
200 -2.9611 1.00000
201 -2.9576 1.00000
202 -2.9424 1.00000
203 -2.9161 1.00000
204 -2.8960 1.00000
205 -2.8833 1.00000
206 -2.8295 1.00000
207 -2.8242 1.00000
208 -2.7905 1.00000
209 -2.7818 1.00000
210 -2.6993 1.00000
211 -2.6800 1.00000
212 -2.6618 1.00000
213 -2.6188 1.00000
214 -2.4251 1.00000
215 -2.4203 1.00000
216 -2.4105 1.00000
217 -2.3503 1.00000
218 -2.3388 1.00000
219 -2.3329 1.00000
220 -2.3308 1.00000
221 -2.3265 1.00000
222 -2.3243 1.00000
223 -2.2979 1.00000
224 -2.2863 1.00000
225 -2.2828 1.00000
226 -2.2474 1.00000
227 -2.2334 1.00000
228 -2.2265 1.00000
229 -2.2203 1.00000
230 -2.1954 1.00000
231 -2.1893 1.00000
232 -2.1777 1.00000
233 -2.1743 1.00000
234 -2.1668 1.00000
235 -2.1618 1.00000
236 -2.1431 1.00000
237 -2.1355 1.00000
238 -2.1266 1.00000
239 -2.0655 1.00000
240 -2.0562 1.00000
241 -2.0491 1.00000
242 -2.0418 1.00000
243 -2.0327 1.00000
244 -2.0313 1.00000
245 -2.0191 1.00000
246 -1.9917 1.00000
247 -1.9433 1.00000
248 -1.9159 1.00000
249 -1.9081 1.00000
250 -1.9045 1.00000
251 -1.8958 1.00000
252 -1.8809 1.00000
253 -1.8748 1.00000
254 -1.8722 1.00000
255 -1.8621 1.00000
256 -1.8492 1.00000
257 -1.8348 1.00000
258 -1.8168 1.00000
259 -1.8108 1.00000
260 -1.8074 1.00000
261 -1.7806 1.00000
262 -1.5852 1.00000
263 -1.5555 1.00000
264 -1.5088 1.00000
265 -1.4727 1.00000
266 -1.4593 1.00000
267 -1.4481 1.00000
268 -1.4120 1.00000
269 -1.4097 1.00000
270 -1.3990 1.00000
271 -1.3987 1.00000
272 -1.3850 1.00000
273 -1.3772 1.00000
274 -1.2994 1.00000
275 -1.2913 1.00000
276 -1.2810 1.00000
277 -1.2027 1.00000
278 -1.1916 1.00000
279 -1.1864 1.00000
280 -1.1836 1.00000
281 -1.1797 1.00000
282 -1.1754 1.00000
283 -1.1705 1.00000
284 -1.1492 1.00000
285 -1.1293 1.00000
286 -1.0725 1.00000
287 -1.0537 1.00000
288 -1.0357 1.00000
289 -1.0343 1.00000
290 -1.0320 1.00000
291 -1.0277 1.00000
292 -1.0195 1.00000
293 -1.0137 1.00000
294 -1.0100 1.00000
295 -1.0050 1.00000
296 -0.9960 1.00000
297 -0.9897 1.00000
298 -0.9821 1.00000
299 -0.9779 1.00000
300 -0.9709 1.00000
301 -0.9216 1.00000
302 -0.8949 1.00000
303 -0.8685 1.00000
304 -0.8227 1.00000
305 -0.7387 1.00000
306 -0.7303 1.00000
307 -0.7271 1.00000
308 -0.7217 1.00000
309 -0.7140 1.00000
310 -0.7064 1.00000
311 -0.6209 1.00000
312 -0.6133 1.00000
313 -0.6111 1.00000
314 -0.5439 1.00000
315 -0.5404 1.00000
316 -0.5367 1.00000
317 -0.5337 1.00000
318 -0.5245 1.00000
319 -0.5166 1.00000
320 -0.5042 1.00000
321 -0.4996 1.00000
322 -0.4909 1.00000
323 -0.4522 1.00000
324 -0.4376 1.00000
325 -0.4332 1.00000
326 -0.4298 1.00000
327 -0.4267 1.00000
328 -0.4234 1.00000
329 -0.3974 1.00000
330 -0.3905 1.00000
331 -0.3870 1.00000
332 -0.3803 1.00000
333 -0.3762 1.00001
334 -0.3742 1.00001
335 -0.3686 1.00002
336 -0.3655 1.00003
337 -0.3580 1.00008
338 -0.3548 1.00011
339 -0.3427 1.00039
340 -0.3362 1.00074
341 -0.3327 1.00102
342 -0.3061 1.00809
343 -0.2766 1.03151
344 -0.0984 -0.00466
345 -0.0916 -0.00278
346 -0.0884 -0.00213
347 -0.0848 -0.00157
348 -0.0784 -0.00089
349 -0.0716 -0.00047
350 -0.0414 -0.00002
351 -0.0369 -0.00001
352 -0.0282 -0.00000
353 0.2356 -0.00000
354 0.2411 -0.00000
355 0.2507 -0.00000
356 0.2582 -0.00000
357 0.2608 -0.00000
358 0.2647 -0.00000
359 0.4691 -0.00000
360 0.4721 -0.00000
361 0.4820 -0.00000
362 0.4866 -0.00000
363 0.4910 -0.00000
364 0.4941 -0.00000
365 0.5970 -0.00000
366 0.6292 -0.00000
367 0.6389 -0.00000
368 1.0135 -0.00000
369 1.0396 -0.00000
370 1.1119 -0.00000
371 1.2349 0.00000
372 1.5031 0.00000
373 1.5289 0.00000
374 1.5316 0.00000
375 1.5452 0.00000
376 1.5953 0.00000
377 1.6395 0.00000
378 2.5562 0.00000
379 2.5923 0.00000
380 2.6325 0.00000
381 2.7002 0.00000
382 2.7444 0.00000
383 2.7933 0.00000
384 3.0909 0.00000
385 3.0936 0.00000
386 3.1019 0.00000
387 3.5598 0.00000
388 3.5723 0.00000
389 3.5785 0.00000
390 3.7434 0.00000
391 3.8058 0.00000
392 3.8244 0.00000
393 3.8301 0.00000
394 3.8712 0.00000
395 3.9032 0.00000
396 4.0308 0.00000
397 4.0450 0.00000
398 4.0683 0.00000
399 4.4398 0.00000
400 4.4500 0.00000
401 4.4654 0.00000
402 4.6922 0.00000
403 4.7352 0.00000
404 4.7479 0.00000
405 4.7939 0.00000
406 5.0560 0.00000
407 5.2139 0.00000
408 5.2963 0.00000
409 5.3599 0.00000
410 5.3841 0.00000
411 5.4955 0.00000
412 5.5618 0.00000
413 5.7257 0.00000
414 5.7503 0.00000
415 5.7697 0.00000
416 5.8231 0.00000
417 5.8746 0.00000
418 5.8984 0.00000
419 5.9539 0.00000
420 5.9911 0.00000
421 6.0197 0.00000
422 6.0441 0.00000
423 6.0795 0.00000
424 6.1941 0.00000
425 6.2510 0.00000
426 6.3675 0.00000
427 6.4146 0.00000
428 6.4360 0.00000
429 6.4539 0.00000
430 6.4770 0.00000
431 6.5056 0.00000
432 6.5234 0.00000
433 6.5666 0.00000
434 6.5991 0.00000
435 6.6372 0.00000
436 6.6624 0.00000
437 6.7651 0.00000
438 6.8608 0.00000
439 6.9198 0.00000
440 6.9544 0.00000
441 7.0110 0.00000
442 7.0519 0.00000
443 7.3252 0.00000
444 7.5075 0.00000
445 7.5474 0.00000
446 7.8274 0.00000
447 7.8530 0.00000
448 7.9010 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
-6.689 0.000 -0.000 -0.012 -0.000 -6.786 0.000 -0.000
0.000 -6.570 -0.001 0.000 -0.011 0.000 -6.670 -0.001
-0.000 -0.001 -6.563 0.000 -0.000 -0.000 -0.001 -6.663
-0.012 0.000 0.000 -6.572 0.000 -0.012 0.000 0.000
-0.000 -0.011 -0.000 0.000 -6.689 -0.000 -0.010 -0.000
-6.786 0.000 -0.000 -0.012 -0.000 -6.867 0.000 -0.000
0.000 -6.670 -0.001 0.000 -0.010 0.000 -6.755 -0.001
-0.000 -0.001 -6.663 0.000 -0.000 -0.000 -0.001 -6.748
-0.012 0.000 0.000 -6.672 0.000 -0.012 0.000 0.000
-0.000 -0.010 -0.000 0.000 -6.786 -0.000 -0.010 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053
-0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.005 -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
-6.689 0.000 -0.000 -0.012 -0.000 -6.786 0.000 -0.000
0.000 -6.570 -0.001 0.000 -0.011 0.000 -6.670 -0.001
-0.000 -0.001 -6.563 0.000 -0.000 -0.000 -0.001 -6.663
-0.012 0.000 0.000 -6.572 0.000 -0.012 0.000 0.000
-0.000 -0.011 -0.000 0.000 -6.689 -0.000 -0.010 -0.000
-6.786 0.000 -0.000 -0.012 -0.000 -6.867 0.000 -0.000
0.000 -6.670 -0.001 0.000 -0.010 0.000 -6.755 -0.001
-0.000 -0.001 -6.663 0.000 -0.000 -0.000 -0.001 -6.748
-0.012 0.000 0.000 -6.672 0.000 -0.012 0.000 0.000
-0.000 -0.010 -0.000 0.000 -6.786 -0.000 -0.010 -0.000
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.036
-0.000 0.001 -0.054 -0.000 0.000 -0.000 0.001 -0.053
-0.000 -0.002 0.000 -0.000 0.001 -0.000 -0.001 0.000
-0.000 -0.000 -0.006 -0.000 0.000 -0.000 -0.000 -0.006
0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.001 -0.000 0.000 0.000
-0.000 -0.000 -0.005 -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
3.141 -0.002 0.002 -0.228 -0.007 -2.112 0.002 -0.002 0.049 0.004 0.003 -0.001 0.001 0.000 -0.051 -0.000
-0.002 4.056 -0.017 0.002 -0.220 0.002 -2.238 0.008 -0.000 0.052 -0.008 0.002 -0.265 -0.001 -0.000 0.016
0.002 -0.017 4.337 0.009 -0.015 -0.002 0.008 -2.759 -0.005 0.011 0.862 -0.143 0.000 -0.327 -0.000 0.000
-0.228 0.002 0.009 4.023 0.002 0.057 -0.000 -0.005 -2.221 -0.000 0.006 -0.001 0.000 -0.000 -0.265 -0.000
-0.007 -0.220 -0.015 0.002 3.149 0.004 0.044 0.011 -0.000 -2.120 -0.005 0.000 -0.050 0.001 0.001 0.003
-2.112 0.002 -0.002 0.057 0.004 2.713 -0.002 0.002 0.072 -0.002 -0.003 0.000 -0.001 -0.000 0.050 0.000
0.002 -2.238 0.008 -0.000 0.044 -0.002 2.254 -0.002 -0.002 0.075 0.006 -0.001 0.251 0.002 0.000 -0.017
-0.002 0.008 -2.759 -0.005 0.011 0.002 -0.002 2.955 0.002 -0.008 -0.749 0.099 0.000 0.380 0.001 0.000
0.049 -0.000 -0.005 -2.221 -0.000 0.072 -0.002 0.002 2.248 -0.001 -0.004 0.001 -0.000 -0.001 0.252 0.000
0.004 0.052 0.011 -0.000 -2.120 -0.002 0.075 -0.008 -0.001 2.721 0.004 -0.000 0.049 -0.001 -0.001 -0.003
0.003 -0.008 0.862 0.006 -0.005 -0.003 0.006 -0.749 -0.004 0.004 2.318 -0.470 0.001 0.188 -0.001 -0.000
-0.001 0.002 -0.143 -0.001 0.000 0.000 -0.001 0.099 0.001 -0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000
0.001 -0.265 0.000 0.000 -0.050 -0.001 0.251 0.000 -0.000 0.049 0.001 -0.000 0.280 0.000 -0.000 -0.014
0.000 -0.001 -0.327 -0.000 0.001 -0.000 0.002 0.380 -0.001 -0.001 0.188 -0.068 0.000 0.154 -0.000 -0.000
-0.051 -0.000 -0.000 -0.265 0.001 0.050 0.000 0.001 0.252 -0.001 -0.001 0.000 -0.000 -0.000 0.281 0.000
-0.000 0.016 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 0.008 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 0.016 -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) -37.75161
E6 (eV) : -19.9606
E8 (eV) : -17.7910
% E8 : 47.13
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65229 1353.65229 1353.65229
Ewald 389422.17105388872.14290************ -360.64481 -172.61311 -29.11538
Hartree399662.20443399207.77580************ -245.12391 -159.38425 16.37031
E(xc) -2991.49560 -2991.68649 -3010.53055 -0.42881 -0.18144 -0.17126
Local ************************807312.55358 584.46668 324.94690 8.91053
n-local 308.63034 307.73857 244.89788 0.74991 1.97375 -0.70321
augment 3336.26396 3336.49453 3450.48998 0.64842 -0.19845 -0.30320
Kinetic 9861.83996 9857.46024 10172.89540 18.95573 4.36181 4.36195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.72973 -39.66711 -26.73485 0.02169 0.02069 -0.01902
-------------------------------------------------------------------------------------
Total -64.30186 -65.01749 6.43114 -1.35510 -1.07410 -0.66928
in kB -33.31203 -33.68277 3.33170 -0.70202 -0.55645 -0.34672
external pressure = -21.22 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
11.086899090 0.000000000 0.000000000 0.090196546 -0.052074996 0.000000000
5.543449240 9.601536440 0.000000000 0.000000000 0.104149998 0.000000000
0.000000000 0.000000000 29.052411820 0.000000000 0.000000000 0.034420550
length of vectors
11.086899090 11.086899092 29.052411820 0.104149998 0.104149998 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.108E+01 0.155E+00 0.287E+04 0.106E+01 -.117E+00 -.287E+04 0.298E-01 -.365E-01 -.102E+01 0.585E-04 0.889E-03 0.243E-01
0.569E+00 -.119E+01 0.288E+04 -.543E+00 0.117E+01 -.287E+04 -.207E-01 0.158E-01 -.101E+01 0.332E-03 0.286E-03 0.245E-01
0.778E-01 -.717E+00 0.287E+04 -.529E-01 0.737E+00 -.287E+04 -.265E-01 -.248E-01 -.104E+01 -.151E-03 0.480E-03 0.244E-01
0.107E+01 -.266E+01 0.287E+04 -.106E+01 0.264E+01 -.287E+04 -.684E-02 0.232E-01 -.105E+01 -.121E-03 -.600E-04 0.247E-01
0.720E+00 0.222E+01 0.287E+04 -.725E+00 -.217E+01 -.287E+04 0.936E-02 -.458E-01 -.105E+01 0.643E-03 -.175E-03 0.241E-01
0.208E+00 0.102E+01 0.287E+04 -.199E+00 -.101E+01 -.287E+04 -.127E-01 -.742E-02 -.111E+01 0.134E-04 -.892E-03 0.247E-01
-.144E+01 0.268E+01 0.287E+04 0.143E+01 -.264E+01 -.287E+04 0.168E-01 -.497E-01 -.106E+01 -.324E-03 0.132E-03 0.243E-01
0.212E+01 0.629E+00 0.287E+04 -.209E+01 -.629E+00 -.287E+04 -.327E-01 0.105E-03 -.110E+01 0.543E-03 -.880E-04 0.243E-01
-.287E+00 -.219E+01 0.287E+04 0.275E+00 0.218E+01 -.287E+04 0.133E-01 0.667E-02 -.103E+01 -.502E-03 0.198E-03 0.244E-01
-.133E+00 -.103E+01 0.288E+04 0.104E+00 0.105E+01 -.288E+04 0.341E-01 -.251E-01 -.102E+01 0.534E-04 0.755E-03 0.237E-01
-.154E+01 -.774E+00 0.287E+04 0.152E+01 0.768E+00 -.287E+04 0.283E-01 0.359E-03 -.998E+00 0.298E-03 0.473E-03 0.243E-01
0.101E+01 -.179E+01 0.288E+04 -.100E+01 0.181E+01 -.288E+04 -.158E-01 -.179E-01 -.105E+01 0.415E-04 0.360E-03 0.239E-01
-.195E+01 0.163E+01 0.287E+04 0.194E+01 -.164E+01 -.287E+04 0.191E-01 -.209E-03 -.107E+01 -.548E-03 -.119E-02 0.242E-01
-.543E+00 0.142E+01 0.288E+04 0.554E+00 -.140E+01 -.288E+04 -.163E-01 -.185E-01 -.106E+01 -.486E-03 -.225E-03 0.239E-01
-.361E+00 0.101E+01 0.287E+04 0.362E+00 -.103E+01 -.287E+04 0.662E-02 0.171E-01 -.989E+00 -.304E-05 -.367E-03 0.240E-01
0.135E+01 0.778E+00 0.288E+04 -.135E+01 -.766E+00 -.288E+04 -.131E-02 -.903E-02 -.103E+01 0.161E-03 -.569E-03 0.236E-01
-.319E+00 -.214E+01 0.106E+04 0.310E+00 0.216E+01 -.106E+04 0.187E-01 -.249E-01 -.358E+00 -.477E-03 0.777E-03 0.784E-01
-.308E+01 0.183E+00 0.107E+04 0.309E+01 -.132E+00 -.107E+04 0.576E-02 -.518E-01 -.437E+00 -.802E-04 0.381E-03 0.792E-01
-.282E+01 -.392E+01 0.107E+04 0.285E+01 0.393E+01 -.107E+04 -.309E-01 0.999E-02 -.411E+00 -.326E-03 0.602E-03 0.790E-01
0.356E+01 0.415E+00 0.107E+04 -.356E+01 -.368E+00 -.107E+04 0.131E-02 -.443E-01 -.344E+00 -.495E-03 -.219E-03 0.780E-01
0.143E+00 0.173E+01 0.106E+04 -.123E+00 -.173E+01 -.106E+04 -.254E-01 -.533E-03 -.380E+00 -.154E-03 -.467E-03 0.783E-01
0.400E+01 0.436E+01 0.106E+04 -.390E+01 -.434E+01 -.106E+04 -.980E-01 0.461E-03 -.458E+00 -.491E-03 -.103E-02 0.778E-01
0.306E+00 -.252E+01 0.107E+04 -.275E+00 0.252E+01 -.107E+04 -.367E-01 0.908E-02 -.346E+00 -.470E-04 -.378E-03 0.791E-01
-.104E+00 0.300E+01 0.106E+04 0.150E+00 -.296E+01 -.106E+04 -.292E-01 -.346E-01 -.488E+00 0.122E-03 -.788E-03 0.792E-01
-.333E+01 -.365E+00 0.108E+04 0.331E+01 0.390E+00 -.108E+04 0.993E-02 -.106E-01 -.434E+00 0.286E-03 0.766E-03 0.783E-01
0.749E-01 -.641E+01 0.107E+04 -.752E-01 0.639E+01 -.107E+04 -.604E-02 0.385E-01 -.388E+00 0.800E-03 0.864E-03 0.784E-01
0.266E+01 0.409E+00 0.108E+04 -.267E+01 -.406E+00 -.108E+04 0.497E-02 0.157E-02 -.298E+00 0.285E-03 0.213E-03 0.770E-01
0.293E+01 -.489E+01 0.107E+04 -.296E+01 0.488E+01 -.107E+04 0.288E-01 0.612E-02 -.360E+00 0.468E-05 0.115E-02 0.777E-01
-.379E+01 0.477E+01 0.106E+04 0.374E+01 -.477E+01 -.106E+04 0.568E-01 -.165E-01 -.439E+00 0.202E-03 -.684E-03 0.791E-01
-.148E+00 0.149E+01 0.106E+04 0.118E+00 -.152E+01 -.106E+04 0.337E-01 0.184E-01 -.418E+00 -.346E-04 -.234E-03 0.780E-01
0.329E+00 0.621E+01 0.107E+04 -.354E+00 -.623E+01 -.107E+04 0.336E-02 0.137E-01 -.438E+00 0.168E-03 -.887E-03 0.777E-01
-.196E+00 -.231E+01 0.105E+04 0.176E+00 0.222E+01 -.105E+04 0.260E-01 0.734E-01 -.524E+00 0.243E-03 -.463E-04 0.790E-01
0.996E+01 0.163E+02 -.741E+03 -.995E+01 -.163E+02 0.741E+03 0.920E-02 0.618E-01 0.313E+00 -.164E-03 -.110E-02 0.774E-01
0.146E+02 -.562E+01 -.732E+03 -.147E+02 0.562E+01 0.732E+03 0.503E-01 0.460E-02 0.390E+00 -.879E-03 0.576E-03 0.778E-01
0.821E+01 0.832E+01 -.770E+03 -.827E+01 -.832E+01 0.769E+03 0.958E-01 0.138E-01 0.382E+00 -.144E-02 -.107E-02 0.776E-01
0.106E+01 -.418E+01 -.772E+03 -.110E+01 0.417E+01 0.771E+03 0.427E-01 -.152E-02 0.414E+00 -.106E-02 0.705E-04 0.778E-01
0.236E+01 0.143E+02 -.784E+03 -.237E+01 -.143E+02 0.783E+03 0.187E-01 0.458E-01 0.370E+00 0.198E-03 -.101E-02 0.771E-01
-.490E+01 -.562E+01 -.787E+03 0.492E+01 0.561E+01 0.786E+03 -.149E-01 0.177E-01 0.425E+00 -.717E-03 -.469E-04 0.773E-01
0.235E+01 0.536E+01 -.786E+03 -.235E+01 -.541E+01 0.786E+03 -.305E-02 0.624E-01 0.388E+00 -.100E-02 -.139E-02 0.771E-01
0.639E+01 -.525E+01 -.778E+03 -.638E+01 0.532E+01 0.777E+03 -.537E-02 -.807E-01 0.418E+00 -.563E-03 0.722E-03 0.773E-01
-.163E+02 -.794E+01 -.745E+03 0.164E+02 0.795E+01 0.745E+03 -.122E-01 -.107E-01 0.316E+00 0.591E-03 0.709E-03 0.777E-01
-.709E+01 0.143E+02 -.740E+03 0.719E+01 -.143E+02 0.740E+03 -.134E+00 0.675E-01 0.316E+00 0.127E-02 -.427E-03 0.777E-01
-.224E+00 -.834E+01 -.711E+03 0.246E+00 0.837E+01 0.711E+03 -.323E-01 -.520E-01 0.274E+00 0.134E-02 0.126E-02 0.775E-01
-.103E+02 0.561E+01 -.773E+03 0.104E+02 -.573E+01 0.772E+03 -.657E-01 0.128E+00 0.409E+00 0.318E-03 -.273E-03 0.777E-01
-.585E+01 -.157E+02 -.754E+03 0.585E+01 0.159E+02 0.753E+03 0.520E-02 -.151E+00 0.491E+00 0.362E-03 0.883E-03 0.775E-01
-.150E+01 -.126E+01 -.792E+03 0.150E+01 0.125E+01 0.792E+03 -.776E-04 0.135E-01 0.353E+00 0.286E-03 -.435E-03 0.772E-01
0.472E+01 -.175E+02 -.771E+03 -.473E+01 0.175E+02 0.770E+03 0.154E-01 -.771E-02 0.289E+00 0.911E-03 0.157E-02 0.772E-01
-.309E+01 0.729E+01 -.789E+03 0.311E+01 -.730E+01 0.789E+03 -.283E-01 0.252E-01 0.355E+00 0.517E-03 -.511E-04 0.771E-01
0.132E+02 0.553E+02 -.240E+04 -.136E+02 -.560E+02 0.240E+04 0.376E+00 0.741E+00 0.221E+01 0.680E-03 -.471E-03 0.248E-01
0.243E+02 0.552E+02 -.261E+04 -.243E+02 -.555E+02 0.261E+04 0.270E-01 0.295E+00 0.950E+00 -.242E-03 -.126E-02 0.224E-01
0.637E+02 0.500E+02 -.250E+04 -.643E+02 -.508E+02 0.250E+04 0.629E+00 0.854E+00 0.225E+01 -.113E-02 -.501E-03 0.245E-01
-.124E+02 0.615E+02 -.259E+04 0.124E+02 -.617E+02 0.258E+04 -.334E-01 0.205E+00 0.101E+01 0.559E-03 -.650E-03 0.225E-01
0.221E+02 -.763E+02 -.246E+04 -.218E+02 0.772E+02 0.246E+04 -.291E+00 -.895E+00 0.212E+01 0.144E-03 0.131E-02 0.246E-01
0.104E+02 -.221E+02 -.263E+04 -.105E+02 0.221E+02 0.263E+04 0.621E-01 -.332E-01 0.853E+00 0.790E-04 0.647E-03 0.222E-01
0.460E+02 -.266E+02 -.257E+04 -.464E+02 0.269E+02 0.257E+04 0.434E+00 -.255E+00 0.118E+01 -.115E-02 0.430E-03 0.240E-01
0.587E+01 0.759E+01 -.265E+04 -.591E+01 -.759E+01 0.264E+04 0.517E-01 0.657E-02 0.967E+00 -.253E-03 -.257E-03 0.223E-01
0.120E+02 0.164E+02 -.264E+04 -.120E+02 -.165E+02 0.264E+04 0.624E-01 0.143E+00 0.935E+00 -.596E-03 -.791E-03 0.220E-01
-.464E+00 0.117E+02 -.263E+04 0.423E+00 -.117E+02 0.263E+04 0.341E-01 -.958E-03 0.935E+00 -.532E-03 -.573E-04 0.221E-01
-.244E+02 0.178E+02 -.264E+04 0.244E+02 -.179E+02 0.264E+04 -.611E-02 0.102E+00 0.906E+00 0.282E-03 -.282E-03 0.216E-01
-.728E+02 0.244E+02 -.251E+04 0.733E+02 -.246E+02 0.251E+04 -.505E+00 0.184E+00 0.916E+00 0.961E-03 -.834E-04 0.233E-01
-.114E+02 -.211E+02 -.264E+04 0.115E+02 0.212E+02 0.264E+04 -.804E-01 -.910E-01 0.898E+00 -.317E-03 -.241E-03 0.218E-01
-.370E+02 -.786E+02 -.246E+04 0.375E+02 0.791E+02 0.246E+04 -.541E+00 -.513E+00 0.141E+00 0.104E-02 0.133E-02 0.245E-01
-.452E+01 -.472E+02 -.263E+04 0.456E+01 0.473E+02 0.263E+04 -.405E-01 -.163E+00 0.844E+00 0.476E-03 0.622E-03 0.218E-01
-.356E+02 -.276E+02 -.262E+04 0.357E+02 0.276E+02 0.262E+04 -.655E-01 -.500E-01 0.858E+00 0.319E-05 0.250E-03 0.220E-01
-.560E+02 0.550E+02 -.281E+03 0.598E+02 -.608E+02 0.281E+03 -.375E+01 0.575E+01 -.206E+01 0.143E-04 0.105E-04 -.216E-02
-.547E+02 -.580E+02 -.272E+03 0.584E+02 0.619E+02 0.269E+03 -.384E+01 -.411E+01 0.363E+01 0.395E-04 0.106E-03 -.190E-02
-.379E+02 0.329E+02 -.318E+03 0.456E+02 -.368E+02 0.321E+03 -.725E+01 0.380E+01 -.267E+01 -.264E-03 0.126E-03 -.218E-02
0.159E+02 -.923E+02 -.328E+03 -.160E+02 0.997E+02 0.330E+03 0.833E-02 -.776E+01 -.218E+01 -.635E-04 -.170E-03 -.216E-02
-.128E+02 -.894E+02 -.171E+04 -.225E+02 0.950E+02 0.172E+04 0.354E+02 -.516E+01 -.433E+01 -.294E-04 0.103E-03 -.130E-01
0.161E+03 -.588E+01 -.182E+04 -.196E+03 -.150E+02 0.181E+04 0.344E+02 0.214E+02 0.196E+02 -.417E-03 0.287E-03 -.129E-01
-.190E+03 0.283E+03 -.160E+04 0.210E+03 -.326E+03 0.159E+04 -.193E+02 0.417E+02 0.131E+02 0.125E-03 -.697E-04 -.128E-01
0.261E+03 0.890E+01 -.162E+04 -.311E+03 -.124E+02 0.163E+04 0.490E+02 0.386E+01 -.901E+01 -.247E-03 0.628E-04 -.127E-01
-.167E+03 -.190E+03 -.168E+04 0.171E+03 0.196E+03 0.169E+04 -.364E+01 -.634E+01 -.453E+01 -.464E-04 -.101E-03 -.126E-01
-----------------------------------------------------------------------------------------------
-.810E+02 -.536E+02 -.154E+02 -.284E-13 -.142E-12 -.637E-11 0.810E+02 0.536E+02 0.122E+02 -.913E-03 0.358E-03 0.317E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99969 6.36558 0.02331 0.010741 0.001904 -0.021402
9.61756 8.76506 0.01913 0.005758 -0.002656 -0.007531
8.23181 6.36648 0.02503 -0.001689 -0.004161 -0.034416
6.84261 8.76550 0.02909 -0.003692 0.002918 -0.018522
12.38530 3.96528 0.02598 0.005335 -0.002586 -0.025763
11.00256 1.56215 0.03645 -0.004224 -0.003890 -0.017616
9.61613 3.96463 0.02791 0.006755 -0.004933 -0.028682
2.68801 1.56528 0.02618 -0.004709 0.000477 -0.009717
15.15821 8.76601 0.03312 0.000669 -0.003256 -0.015206
13.77008 6.36693 0.01950 0.005083 0.001250 -0.016359
12.38573 8.76565 0.02399 0.005542 -0.004905 -0.007408
5.45861 6.36586 0.01980 -0.010697 0.001871 -0.034861
8.22911 1.56273 0.03080 0.002803 -0.011525 -0.019362
6.84622 3.96249 0.02533 -0.005847 -0.000487 -0.046304
5.45811 1.56231 0.02707 0.007559 -0.000592 -0.010974
4.07153 3.96285 0.01961 -0.001877 0.003004 -0.035731
12.38611 7.16188 2.31934 0.009320 -0.003861 0.003001
11.00260 4.75833 2.32044 0.016980 -0.000116 -0.023650
9.61917 7.16257 2.31796 0.000349 0.015638 -0.028019
13.77072 4.76012 2.30990 0.008846 0.003085 -0.015069
11.00359 9.56032 2.32453 -0.005345 -0.004559 -0.000671
4.07599 2.35951 2.32111 -0.006254 0.010317 -0.017391
8.23356 9.56508 2.31399 -0.004867 0.011892 -0.002972
12.38962 2.35832 2.32563 0.017441 0.000907 -0.013348
8.23247 4.75722 2.31465 -0.010416 0.015949 -0.061155
6.84297 7.16129 2.31371 -0.005323 0.010509 -0.033542
5.45647 4.75785 2.30267 -0.008987 0.005561 -0.017562
15.15756 7.16076 2.31622 -0.000291 -0.002533 -0.016283
9.61700 2.35631 2.32564 0.011941 -0.011959 -0.035373
13.77174 9.56126 2.32837 0.003042 -0.012782 -0.007067
6.84628 2.35717 2.32339 -0.021704 -0.003586 -0.036553
16.54470 9.55816 2.33599 0.006440 -0.010279 -0.012902
5.45433 3.14727 4.56195 0.018016 0.025211 0.017631
4.06453 5.55401 4.54616 0.009950 0.002192 0.002154
2.67737 3.15051 4.57317 0.039375 0.012817 0.009673
12.38135 5.55242 4.57314 0.007661 -0.007265 -0.011163
6.84178 0.75340 4.58874 0.007860 0.000805 -0.012880
11.00193 7.95652 4.58442 0.001022 0.010218 -0.004662
4.07199 0.75738 4.58455 -0.003061 0.010897 -0.007651
13.77247 7.96428 4.57770 0.004640 -0.010384 -0.001381
9.62440 5.55608 4.56272 0.004509 0.001123 -0.054574
8.24236 3.14521 4.56402 -0.029942 0.025046 -0.059008
6.84666 5.55951 4.53990 -0.008786 -0.016994 -0.008671
11.01136 3.14211 4.57789 -0.005446 0.009165 -0.030119
8.23095 7.98139 4.55701 -0.002834 0.012673 -0.033955
1.30106 0.75572 4.58987 0.000720 0.004879 -0.010280
5.45856 7.96092 4.58241 0.001095 -0.019691 -0.014985
9.61958 0.75139 4.59357 -0.009074 0.008014 -0.016345
6.83842 3.94035 6.79887 0.028385 0.008635 0.063742
5.45412 1.54162 6.89193 0.007772 0.025334 -0.050993
4.04619 3.94012 6.82838 0.049989 0.031390 0.045519
8.23097 1.54256 6.87770 0.000966 0.041177 0.014247
5.45648 6.36035 6.81569 -0.002040 -0.011299 0.035975
15.15403 8.75253 6.89635 -0.001290 0.009485 -0.022630
13.75223 6.36112 6.84055 0.021097 -0.005432 0.019538
12.38291 8.75388 6.89150 0.012074 0.012328 -0.008442
2.67888 1.54558 6.88911 0.009328 0.010423 -0.009579
12.38280 3.95065 6.88647 -0.007135 0.002117 -0.044591
11.00022 1.54670 6.89864 -0.002608 0.015251 -0.033039
9.63762 3.94716 6.83439 -0.043017 0.007955 0.025289
9.61970 8.76465 6.88653 -0.008715 -0.005544 -0.020579
8.25394 6.39539 6.79429 -0.021510 -0.048073 -0.035129
6.84611 8.76289 6.89071 0.002547 -0.012552 -0.039112
11.00394 6.35664 6.88974 0.000515 0.002813 -0.049619
8.27598 4.06860 9.58504 0.128695 -0.028564 -1.299555
8.32070 5.47115 8.71916 -0.194074 -0.177838 0.200629
5.53788 4.82528 9.55192 0.529779 -0.133089 0.263086
4.74202 6.16813 9.51904 -0.025708 -0.315327 0.023192
7.73466 4.86051 9.27942 0.037294 0.374522 -0.146027
4.71416 5.22608 9.24320 -0.558644 0.541715 -0.023748
8.41583 3.25698 10.92545 0.602026 -0.440470 0.648961
6.39015 4.37661 11.68192 -0.172604 0.346543 0.277811
7.81657 4.49369 11.44867 -0.457510 -0.316826 1.069679
-----------------------------------------------------------------------------------
total drift: -0.000472 -0.000034 0.012085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.4628733348 eV
energy without entropy= -454.4613298414 energy(sigma->0) = -454.46235884
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.792
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.203 7.792
4 0.375 0.214 7.203 7.792
5 0.376 0.214 7.202 7.792
6 0.377 0.214 7.203 7.793
7 0.376 0.214 7.203 7.793
8 0.376 0.214 7.202 7.792
9 0.376 0.214 7.202 7.792
10 0.374 0.213 7.203 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.203 7.792
13 0.376 0.214 7.202 7.792
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.375 0.214 7.203 7.792
17 0.365 0.273 7.198 7.836
18 0.366 0.274 7.197 7.838
19 0.366 0.273 7.198 7.837
20 0.366 0.274 7.199 7.838
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.838
23 0.366 0.274 7.198 7.838
24 0.366 0.275 7.196 7.837
25 0.366 0.275 7.198 7.839
26 0.366 0.274 7.198 7.838
27 0.366 0.275 7.199 7.840
28 0.365 0.274 7.198 7.838
29 0.366 0.275 7.197 7.838
30 0.366 0.273 7.197 7.836
31 0.366 0.275 7.198 7.839
32 0.366 0.274 7.196 7.836
33 0.367 0.277 7.193 7.837
34 0.366 0.275 7.200 7.841
35 0.367 0.276 7.194 7.837
36 0.365 0.273 7.198 7.837
37 0.365 0.273 7.198 7.836
38 0.364 0.271 7.199 7.835
39 0.365 0.273 7.198 7.837
40 0.365 0.273 7.198 7.836
41 0.367 0.275 7.198 7.841
42 0.367 0.276 7.198 7.841
43 0.368 0.276 7.199 7.843
44 0.367 0.276 7.199 7.841
45 0.367 0.274 7.202 7.844
46 0.366 0.275 7.198 7.838
47 0.366 0.275 7.193 7.835
48 0.365 0.274 7.199 7.838
49 0.368 0.215 7.217 7.801
50 0.374 0.212 7.207 7.793
51 0.367 0.213 7.209 7.790
52 0.375 0.214 7.204 7.793
53 0.367 0.217 7.211 7.795
54 0.374 0.213 7.206 7.793
55 0.377 0.216 7.208 7.800
56 0.376 0.215 7.201 7.792
57 0.376 0.215 7.202 7.793
58 0.375 0.214 7.204 7.793
59 0.375 0.214 7.203 7.792
60 0.377 0.218 7.213 7.808
61 0.377 0.217 7.201 7.794
62 0.386 0.228 7.223 7.837
63 0.375 0.214 7.204 7.793
64 0.375 0.215 7.204 7.794
65 1.145 0.776 0.386 2.308
66 1.132 0.651 0.326 2.109
67 1.181 0.655 0.362 2.197
68 1.167 0.617 0.345 2.129
69 0.150 0.637 0.000 0.787
70 0.147 0.639 0.000 0.787
71 0.154 0.628 0.000 0.782
72 0.155 0.625 0.000 0.779
73 0.524 0.692 0.107 1.324
--------------------------------------------------
tot 29.46 21.57 462.41 513.45
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): 5831.346
User time (sec): 4875.599
System time (sec): 955.748
Elapsed time (sec): 5834.380
Maximum memory used (kb): 213000.
Average memory used (kb): N/A
Minor page faults: 281954
Major page faults: 6
Voluntary context switches: 3308