./iterations/neb0_image05_iter19_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 2024.09.18 20:32:58
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 0.658 0.661 0.002- 3 2.77 7 2.77 10 2.77 5 2.77 11 2.77 2 2.77 17 2.80 19 2.80
18 2.80
2 0.408 0.911 0.002- 15 2.77 11 2.77 4 2.77 8 2.77 3 2.77 1 2.77 23 2.79 19 2.80
21 2.80
3 0.408 0.661 0.002- 1 2.77 2 2.77 14 2.77 12 2.77 7 2.77 4 2.77 19 2.79 25 2.80
26 2.80
4 0.158 0.911 0.002- 8 2.77 2 2.77 9 2.77 6 2.77 12 2.77 3 2.77 23 2.79 32 2.80
26 2.81
5 0.908 0.411 0.002- 7 2.77 6 2.77 8 2.77 1 2.77 16 2.77 10 2.77 24 2.80 18 2.80
20 2.80
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 9 2.77 4 2.77 24 2.80 29 2.80
32 2.81
7 0.658 0.411 0.002- 5 2.77 6 2.77 1 2.77 13 2.77 14 2.77 3 2.77 18 2.80 29 2.80
25 2.81
8 0.158 0.161 0.002- 16 2.77 4 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.80 23 2.80
22 2.80
9 0.908 0.911 0.002- 13 2.77 6 2.77 4 2.77 12 2.77 11 2.77 10 2.77 30 2.79 32 2.80
28 2.80
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 17 2.80 20 2.80
28 2.80
11 0.658 0.911 0.002- 2 2.77 15 2.77 10 2.77 1 2.77 9 2.77 13 2.77 30 2.79 17 2.80
21 2.80
12 0.158 0.661 0.002- 3 2.77 4 2.77 14 2.77 9 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.80
13 0.658 0.161 0.002- 9 2.77 6 2.77 14 2.77 7 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.408 0.411 0.002- 13 2.77 3 2.77 7 2.77 15 2.77 12 2.77 16 2.77 31 2.80 25 2.80
27 2.80
15 0.408 0.161 0.002- 2 2.77 16 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 31 2.80
21 2.80
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 14 2.77 12 2.77 20 2.79 22 2.80
27 2.80
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.76 30 2.77 21 2.77 18 2.77 19 2.77 20 2.77
28 2.78 10 2.80 11 2.80 1 2.80
18 0.741 0.494 0.081- 36 2.75 41 2.76 44 2.77 29 2.77 24 2.77 17 2.77 20 2.78 19 2.78
25 2.78 7 2.80 5 2.80 1 2.80
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 21 2.77 17 2.77 41 2.77 25 2.77 26 2.77
18 2.78 3 2.79 2 2.80 1 2.80
20 0.992 0.494 0.081- 36 2.76 35 2.76 34 2.76 27 2.77 28 2.77 22 2.77 17 2.77 24 2.77
18 2.78 16 2.79 10 2.80 5 2.80
21 0.491 0.994 0.081- 39 2.76 37 2.76 38 2.77 19 2.77 23 2.77 30 2.77 22 2.77 31 2.77
17 2.77 11 2.80 15 2.80 2 2.80
22 0.242 0.244 0.081- 35 2.76 39 2.76 31 2.77 33 2.77 27 2.77 21 2.77 20 2.77 23 2.77
24 2.77 15 2.79 16 2.80 8 2.80
23 0.241 0.994 0.081- 39 2.76 46 2.76 19 2.77 45 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.78 4 2.79 2 2.79 8 2.80
24 0.992 0.244 0.081- 35 2.76 46 2.76 44 2.77 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.78 6 2.80 8 2.80 5 2.80
25 0.491 0.494 0.081- 41 2.76 42 2.76 26 2.77 27 2.77 31 2.77 19 2.77 29 2.78 18 2.78
43 2.78 14 2.80 3 2.80 7 2.81
26 0.241 0.744 0.081- 45 2.76 28 2.76 27 2.76 25 2.77 32 2.77 47 2.77 43 2.77 19 2.77
23 2.78 12 2.80 3 2.80 4 2.81
27 0.241 0.494 0.081- 34 2.76 26 2.76 28 2.77 33 2.77 25 2.77 20 2.77 22 2.77 31 2.77
43 2.77 14 2.80 16 2.80 12 2.80
28 0.992 0.744 0.081- 40 2.76 34 2.76 26 2.76 27 2.77 32 2.77 20 2.77 17 2.78 47 2.78
30 2.78 12 2.80 10 2.80 9 2.80
29 0.741 0.244 0.081- 48 2.76 44 2.76 42 2.76 18 2.77 24 2.77 31 2.77 30 2.77 25 2.78
32 2.78 13 2.80 7 2.80 6 2.80
30 0.741 0.994 0.081- 48 2.76 37 2.76 40 2.76 17 2.77 21 2.77 32 2.77 29 2.77 31 2.77
28 2.78 9 2.79 11 2.79 13 2.80
31 0.491 0.244 0.081- 33 2.76 37 2.76 42 2.76 22 2.77 27 2.77 21 2.77 25 2.77 29 2.77
30 2.77 14 2.80 15 2.80 13 2.80
32 0.992 0.993 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.78 29 2.78
47 2.79 9 2.80 4 2.80 6 2.81
33 0.325 0.327 0.159- 31 2.76 27 2.77 22 2.77 43 2.77 42 2.77 37 2.77 34 2.77 51 2.77
39 2.78 35 2.78 49 2.79 50 2.80
34 0.075 0.577 0.159- 27 2.76 47 2.76 20 2.76 28 2.76 43 2.77 35 2.77 33 2.77 36 2.77
40 2.77 55 2.79 51 2.80 53 2.81
35 0.075 0.327 0.158- 24 2.76 22 2.76 20 2.76 36 2.77 51 2.77 39 2.77 44 2.77 46 2.77
34 2.77 33 2.78 58 2.80 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.76 35 2.77 44 2.77 41 2.77 38 2.77 55 2.77
34 2.77 40 2.78 64 2.80 58 2.81
37 0.575 0.077 0.158- 30 2.76 21 2.76 31 2.76 40 2.77 33 2.77 48 2.77 42 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.80
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 21 2.76 23 2.76 22 2.76 45 2.77 35 2.77 46 2.77 38 2.77 33 2.78
37 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 28 2.76 17 2.76 30 2.76 37 2.77 38 2.77 48 2.77 47 2.77 34 2.77
36 2.78 55 2.79 54 2.79 56 2.80
41 0.575 0.576 0.159- 25 2.76 42 2.76 18 2.76 44 2.77 36 2.77 19 2.77 38 2.77 45 2.78
43 2.78 64 2.80 62 2.80 60 2.82
42 0.575 0.327 0.159- 41 2.76 25 2.76 29 2.76 31 2.76 44 2.77 33 2.77 48 2.77 37 2.77
43 2.78 49 2.79 52 2.81 60 2.81
43 0.324 0.577 0.159- 47 2.75 34 2.77 33 2.77 27 2.77 45 2.77 26 2.77 42 2.78 41 2.78
25 2.78 62 2.80 49 2.81 53 2.81
44 0.825 0.327 0.159- 29 2.76 48 2.77 42 2.77 41 2.77 36 2.77 24 2.77 18 2.77 46 2.77
35 2.77 58 2.79 59 2.80 60 2.81
45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 38 2.77 39 2.77 47 2.77 43 2.77 46 2.77
41 2.78 61 2.79 63 2.80 62 2.82
46 0.075 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 35 2.77 45 2.77 39 2.77
47 2.78 57 2.80 59 2.80 63 2.80
47 0.076 0.825 0.160- 43 2.75 34 2.76 45 2.77 26 2.77 40 2.77 28 2.78 54 2.78 63 2.78
46 2.78 48 2.79 32 2.79 53 2.81
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 37 2.77 42 2.77 40 2.77
47 2.79 54 2.79 59 2.80 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.79 53 2.79 33 2.79 51 2.80
43 2.81
50 0.409 0.158 0.238- 56 2.76 51 2.76 49 2.77 61 2.77 52 2.77 57 2.77 37 2.80 39 2.80
33 2.80
51 0.159 0.406 0.237- 57 2.74 50 2.76 58 2.76 35 2.77 33 2.77 53 2.78 34 2.80 49 2.80
55 2.81
52 0.659 0.159 0.238- 49 2.75 54 2.75 56 2.77 60 2.77 50 2.77 59 2.77 37 2.80 48 2.81
42 2.81
53 0.158 0.658 0.239- 68 2.55 67 2.75 51 2.78 55 2.78 49 2.79 54 2.80 62 2.80 63 2.81
43 2.81 47 2.81 34 2.81
54 0.907 0.911 0.237- 52 2.75 59 2.76 56 2.77 47 2.78 40 2.79 55 2.79 63 2.79 48 2.79
53 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.77 53 2.78 40 2.79 34 2.79 54 2.79
51 2.81
56 0.658 0.910 0.237- 55 2.76 50 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.80
57 0.159 0.159 0.237- 51 2.74 63 2.75 59 2.77 61 2.77 50 2.77 58 2.77 39 2.80 46 2.80
35 2.81
58 0.908 0.409 0.238- 51 2.76 60 2.76 59 2.76 55 2.77 64 2.77 57 2.77 44 2.79 35 2.80
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.76 60 2.77 63 2.77 57 2.77 52 2.77 48 2.80 46 2.80
44 2.80
60 0.659 0.409 0.238- 65 2.52 49 2.76 58 2.76 59 2.77 62 2.77 52 2.77 64 2.77 44 2.81
42 2.81 41 2.82
61 0.409 0.909 0.238- 63 2.76 62 2.76 56 2.77 50 2.77 64 2.77 57 2.77 45 2.79 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.28 64 2.75 61 2.76 60 2.77 63 2.79 49 2.79 43 2.80 41 2.80
53 2.80 45 2.82
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 47 2.78 62 2.79 54 2.79 45 2.80 46 2.80
53 2.81
64 0.659 0.659 0.238- 55 2.75 62 2.75 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.624 0.337 0.318- 71 1.02 66 2.41 60 2.52
66 0.460 0.583 0.312- 69 1.00 62 2.28 65 2.41
67 0.241 0.536 0.324- 70 1.00 68 1.56 72 1.56 53 2.75
68 0.142 0.697 0.326- 70 0.97 67 1.56 53 2.55
69 0.458 0.597 0.346- 66 1.00
70 0.149 0.612 0.313- 68 0.97 67 1.00
71 0.627 0.340 0.353- 65 1.02
72 0.369 0.429 0.353- 67 1.56
73 0.478 0.458 0.372-
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 : 3092.6658
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
position of ions in fractional coordinates (direct lattice)
0.658026500 0.660861190 0.001944930
0.408029210 0.910987000 0.001941050
0.408126540 0.660909000 0.002097840
0.158047830 0.910986520 0.002096570
0.907968220 0.410825450 0.001946060
0.907984010 0.161037800 0.001915720
0.658197660 0.410857570 0.001968450
0.157945920 0.160947750 0.001866200
0.907998320 0.910989170 0.002101510
0.907926560 0.660909220 0.002047970
0.657951180 0.910906350 0.002042030
0.158071770 0.660914850 0.002017220
0.658107790 0.160929470 0.001960840
0.408149100 0.410860440 0.002117090
0.408015110 0.160864730 0.002057770
0.158042090 0.410768750 0.002055940
0.741398950 0.744128870 0.080956970
0.741442650 0.494007570 0.080959460
0.491156630 0.744409750 0.080929680
0.991686060 0.494198720 0.080916620
0.491374020 0.994081920 0.081017040
0.241604920 0.244186480 0.080990270
0.241482430 0.994160500 0.080828320
0.991577240 0.243988100 0.080875540
0.490790970 0.494384200 0.081184850
0.241236780 0.743673230 0.081305910
0.241275810 0.494269010 0.081266560
0.991902060 0.743724950 0.081202560
0.741322420 0.244144130 0.080974910
0.741390240 0.993915570 0.080967560
0.491102020 0.244202980 0.081043210
0.991831140 0.993338230 0.081158730
0.325322220 0.326892540 0.158760120
0.074970210 0.576687630 0.158657950
0.074724740 0.326769010 0.158246320
0.824946830 0.576249850 0.158271230
0.575143020 0.077040090 0.158456620
0.574961630 0.826441240 0.158445780
0.324783070 0.076812770 0.158379000
0.824738270 0.827033950 0.158448500
0.575141880 0.576217060 0.158529780
0.575000020 0.327193750 0.158592800
0.324219410 0.577175530 0.159346530
0.824750220 0.326694390 0.158627820
0.324942890 0.826840030 0.158482030
0.074606380 0.076800580 0.158318630
0.075978280 0.824957000 0.159561100
0.824955860 0.077105910 0.158313900
0.410896590 0.407046780 0.237832980
0.409009360 0.158418610 0.237500020
0.158720600 0.406204150 0.236754560
0.658646570 0.159024220 0.237846720
0.157974350 0.657566440 0.238990070
0.906787110 0.910945560 0.237301020
0.905865780 0.659638040 0.236803420
0.657936170 0.909501480 0.237499170
0.158664590 0.158806340 0.237470480
0.908244790 0.408811220 0.237525400
0.908595970 0.159269140 0.237620300
0.659073150 0.408711080 0.238465610
0.408686270 0.908965900 0.237504010
0.410232250 0.658969580 0.238030280
0.158982220 0.910183910 0.237531210
0.658548870 0.658972780 0.237612100
0.624465440 0.337187870 0.317672060
0.460373190 0.583044820 0.312254410
0.241141210 0.535889420 0.324298400
0.142450100 0.696603540 0.325815130
0.457753120 0.596771810 0.346411220
0.148913930 0.612349420 0.313185150
0.627482460 0.340345900 0.352750480
0.368540540 0.428818310 0.353271370
0.477832430 0.457992330 0.371642300
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)
0.030065517 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716668 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420548 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716668 0.034716668 0.034420548
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 = 0.985184 1.861727 13.205632 0.970587
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
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 0.01735834 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)
0.65802650 0.66086119 0.00194493
0.40802921 0.91098700 0.00194105
0.40812654 0.66090900 0.00209784
0.15804783 0.91098652 0.00209657
0.90796822 0.41082545 0.00194606
0.90798401 0.16103780 0.00191572
0.65819766 0.41085757 0.00196845
0.15794592 0.16094775 0.00186620
0.90799832 0.91098917 0.00210151
0.90792656 0.66090922 0.00204797
0.65795118 0.91090635 0.00204203
0.15807177 0.66091485 0.00201722
0.65810779 0.16092947 0.00196084
0.40814910 0.41086044 0.00211709
0.40801511 0.16086473 0.00205777
0.15804209 0.41076875 0.00205594
0.74139895 0.74412887 0.08095697
0.74144265 0.49400757 0.08095946
0.49115663 0.74440975 0.08092968
0.99168606 0.49419872 0.08091662
0.49137402 0.99408192 0.08101704
0.24160492 0.24418648 0.08099027
0.24148243 0.99416050 0.08082832
0.99157724 0.24398810 0.08087554
0.49079097 0.49438420 0.08118485
0.24123678 0.74367323 0.08130591
0.24127581 0.49426901 0.08126656
0.99190206 0.74372495 0.08120256
0.74132242 0.24414413 0.08097491
0.74139024 0.99391557 0.08096756
0.49110202 0.24420298 0.08104321
0.99183114 0.99333823 0.08115873
0.32532222 0.32689254 0.15876012
0.07497021 0.57668763 0.15865795
0.07472474 0.32676901 0.15824632
0.82494683 0.57624985 0.15827123
0.57514302 0.07704009 0.15845662
0.57496163 0.82644124 0.15844578
0.32478307 0.07681277 0.15837900
0.82473827 0.82703395 0.15844850
0.57514188 0.57621706 0.15852978
0.57500002 0.32719375 0.15859280
0.32421941 0.57717553 0.15934653
0.82475022 0.32669439 0.15862782
0.32494289 0.82684003 0.15848203
0.07460638 0.07680058 0.15831863
0.07597828 0.82495700 0.15956110
0.82495586 0.07710591 0.15831390
0.41089659 0.40704678 0.23783298
0.40900936 0.15841861 0.23750002
0.15872060 0.40620415 0.23675456
0.65864657 0.15902422 0.23784672
0.15797435 0.65756644 0.23899007
0.90678711 0.91094556 0.23730102
0.90586578 0.65963804 0.23680342
0.65793617 0.90950148 0.23749917
0.15866459 0.15880634 0.23747048
0.90824479 0.40881122 0.23752540
0.90859597 0.15926914 0.23762030
0.65907315 0.40871108 0.23846561
0.40868627 0.90896590 0.23750401
0.41023225 0.65896958 0.23803028
0.15898222 0.91018391 0.23753121
0.65854887 0.65897278 0.23761210
0.62446544 0.33718787 0.31767206
0.46037319 0.58304482 0.31225441
0.24114121 0.53588942 0.32429840
0.14245010 0.69660354 0.32581513
0.45775312 0.59677181 0.34641122
0.14891393 0.61234942 0.31318515
0.62748246 0.34034590 0.35275048
0.36854054 0.42881831 0.35327137
0.47783243 0.45799233 0.37164230
position of ions in cartesian coordinates (Angst):
10.95892298 6.34528247 0.05650491
9.57378802 8.74687443 0.05639219
8.18857256 6.34574152 0.06094731
6.80226720 8.74686982 0.06091042
12.34394115 3.94455533 0.05653774
10.95943120 1.54621023 0.05565629
9.57493839 3.94486373 0.05718822
2.64333595 1.54534561 0.05421761
15.11690675 8.74689527 0.06105394
13.72980580 6.34574364 0.05949847
12.34420042 8.74610007 0.05932590
5.41627317 6.34579769 0.05860511
8.18847843 1.54517009 0.05696713
6.80269133 3.94489129 0.06150657
5.41536742 1.54454849 0.05978318
4.02927205 3.94401092 0.05973002
12.34485497 7.14478010 2.35199535
10.95880489 4.74323144 2.35206769
9.57200084 7.14747698 2.35120251
13.73428777 4.74506678 2.35082308
10.95845587 9.54471329 2.35374053
4.03228440 2.34456527 2.35296279
8.18836882 9.54546778 2.34825776
12.34605157 2.34266051 2.34962961
8.18194302 4.74684767 2.35861581
6.79708201 7.14040525 2.36213290
5.41495525 4.74574167 2.36098969
15.11991838 7.14090184 2.35913033
9.57236677 2.34415864 2.35251655
13.72943814 9.54311608 2.35230301
6.79852486 2.34472369 2.35450083
16.50285049 9.53757273 2.35785696
5.41892639 3.13867047 4.61236462
4.02802535 5.53708701 4.60939633
2.63989282 3.13748440 4.59743749
12.34051310 5.53288365 4.59816118
6.80361999 0.73970319 4.60354721
10.95587571 7.93510528 4.60323228
4.02664453 0.73752057 4.60129216
13.72840959 7.94079620 4.60331130
9.57076924 5.53256882 4.60567268
8.18874852 3.14156255 4.60750357
6.79413055 5.54177160 4.62940124
10.95493543 3.13676793 4.60852098
8.18615403 7.93893427 4.60428543
1.25289342 0.73740353 4.59953827
5.41547022 7.92085429 4.63563502
9.57363442 0.74033517 4.59940085
6.81201164 3.90827429 6.90962202
5.41283063 1.52106198 6.89994873
4.01149100 3.90018375 6.87829132
8.18389017 1.52687677 6.91002120
5.39663134 6.31364781 6.94323828
15.10323644 8.74647654 6.89416730
13.69991142 6.33353836 6.87971082
12.33624618 8.73261116 6.89992404
2.63943297 1.52478478 6.89909052
12.33584167 3.92521563 6.90068608
10.95641147 1.52922837 6.90344316
9.57274590 3.92425413 6.92800145
9.56986891 8.72746877 6.90006465
8.20116728 6.32712011 6.91535407
6.80817746 8.73916353 6.90085488
10.95424614 6.32715084 6.90320493
8.79256850 3.23752146 9.22913997
8.33618977 5.59812580 9.07174416
5.64418356 5.14536153 9.42165114
5.44091572 6.68846393 9.46571581
8.38323619 5.72992599 10.06408192
5.04552116 5.87949497 9.09878441
8.84352427 3.26784339 10.24825273
6.46310378 4.11731442 10.26338584
7.83653654 4.39742982 10.79710569
--------------------------------------------------------------------------------------------------------
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 4535 (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) : 0.4235636E+04 (-0.2539647E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.447722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003776 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860740
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407798.21621528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68645473
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00303371
eigenvalues EBANDS = 2476.81665332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.63617616 eV
energy without entropy = 4235.63920987 energy(sigma->0) = 4235.63718740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4339320E+04 (-0.3936651E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.447722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003776 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860740
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407798.21621528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68645473
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00525138
eigenvalues EBANDS = -1862.50160964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.68430447 eV
energy without entropy = -103.67905309 energy(sigma->0) = -103.68255401
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3228559E+03 (-0.3022188E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.447722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003776 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860740
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407798.21621528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68645473
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00988859
eigenvalues EBANDS = -2185.37262822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.54018308 eV
energy without entropy = -426.55007166 energy(sigma->0) = -426.54347927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.8541588E+01 (-0.8430315E+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 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.447722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003776 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860740
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407798.21621528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68645473
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01403693
eigenvalues EBANDS = -2193.91836493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08177145 eV
energy without entropy = -435.09580837 energy(sigma->0) = -435.08645042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.2942553E+00 (-0.2932566E+00)
number of electron 674.0000010 magnetization 69.7925658
augmentation part 188.6838837 magnetization 54.5730335
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000224 electrons x Angstroem
Tr[quadrupol] -14251.447722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003776 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99546E+01 rms(broyden)= 0.99542E+01
rms(prec ) = 0.10021E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64860740
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407798.21621528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.68645473
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01433584
eigenvalues EBANDS = -2194.21291910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37602670 eV
energy without entropy = -435.39036254 energy(sigma->0) = -435.38080532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5609583E+02 (-0.1137928E+02)
number of electron 674.0000011 magnetization 66.4084651
augmentation part 198.4942646 magnetization 48.2123197
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.000993 electrons x Angstroem
Tr[quadrupol] -14242.471931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.025604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67559E+01 rms(broyden)= 0.67557E+01
rms(prec ) = 0.69369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0623
1.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67798669
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407067.45393456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.86849047
PAW double counting = 52091.06540252 -50382.40358290
entropy T*S EENTRO = 0.00315998
eigenvalues EBANDS = -2785.88950112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.28019293 eV
energy without entropy = -379.28335291 energy(sigma->0) = -379.28124626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9850
total energy-change (2. order) :-0.1127249E+03 (-0.1537540E+02)
number of electron 674.0000011 magnetization 63.2518333
augmentation part 194.5992812 magnetization 52.7763555
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.191455 electrons x Angstroem
Tr[quadrupol] -14267.031797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001072 eV
added-field ion interaction -6.079159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88918E+01 rms(broyden)= 0.88916E+01
rms(prec ) = 0.98744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8891
1.4189 0.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.57215225
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407894.91207235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.39799956
PAW double counting = 57290.66383464 -55628.49718095
entropy T*S EENTRO = -0.01014882
eigenvalues EBANDS = -2005.07144306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -492.00507272 eV
energy without entropy = -491.99492389 energy(sigma->0) = -492.00168978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9693
total energy-change (2. order) : 0.1140376E+03 (-0.5673681E+01)
number of electron 674.0000011 magnetization 60.6504430
augmentation part 201.6698906 magnetization 45.1591912
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.078149 electrons x Angstroem
Tr[quadrupol] -14253.231135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000179 eV
added-field ion interaction -1.548739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24024E+01 rms(broyden)= 0.24022E+01
rms(prec ) = 0.25597E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
1.9838 0.6363 0.3267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.10346582
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407275.57621895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87586841
PAW double counting = 60504.63973086 -58877.48291552
entropy T*S EENTRO = -0.00575628
eigenvalues EBANDS = -2485.37346006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.96749970 eV
energy without entropy = -377.96174342 energy(sigma->0) = -377.96558094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10073
total energy-change (2. order) :-0.4565869E+02 (-0.2405220E+01)
number of electron 674.0000011 magnetization 59.6820586
augmentation part 199.9425147 magnetization 49.0884785
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -1.788249 electrons x Angstroem
Tr[quadrupol] -14251.259615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.093553 eV
added-field ion interaction -30.103808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59009E+01 rms(broyden)= 0.59008E+01
rms(prec ) = 0.78637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8328
2.0861 0.7277 0.3208 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.45502143
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407293.15685565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45202628
PAW double counting = 61556.43349156 -59933.06025878
entropy T*S EENTRO = -0.01091072
eigenvalues EBANDS = -2479.59048583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.62618571 eV
energy without entropy = -423.61527499 energy(sigma->0) = -423.62254880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10309
total energy-change (2. order) : 0.3472571E+02 (-0.1271606E+01)
number of electron 674.0000011 magnetization 58.0511674
augmentation part 201.2112359 magnetization 41.4282717
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.761863 electrons x Angstroem
Tr[quadrupol] -14256.556282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016981 eV
added-field ion interaction 26.464064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36641E+01 rms(broyden)= 0.36638E+01
rms(prec ) = 0.48641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7722
2.1857 0.8725 0.3575 0.3575 0.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.09946669
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407360.49611008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.86616802
PAW double counting = 61821.16085536 -60199.49459685
entropy T*S EENTRO = -0.00245390
eigenvalues EBANDS = -2434.88559467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90047943 eV
energy without entropy = -388.89802553 energy(sigma->0) = -388.89966147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9876
total energy-change (2. order) : 0.1216193E+02 (-0.4572500E+00)
number of electron 674.0000011 magnetization 56.6083053
augmentation part 200.9362253 magnetization 39.6736918
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.274891 electrons x Angstroem
Tr[quadrupol] -14255.483081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002211 eV
added-field ion interaction -3.807410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13629E+01 rms(broyden)= 0.13627E+01
rms(prec ) = 0.15334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7395
2.0943 0.8300 0.8300 0.2981 0.2981 0.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.84276279
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407393.16668966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.11544735
PAW double counting = 62152.59264186 -60532.99867753
entropy T*S EENTRO = 0.00008316
eigenvalues EBANDS = -2355.97590255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.73854859 eV
energy without entropy = -376.73863175 energy(sigma->0) = -376.73857631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) :-0.4737982E+01 (-0.3081120E+00)
number of electron 674.0000011 magnetization 55.1646304
augmentation part 200.7524589 magnetization 39.0137132
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.294370 electrons x Angstroem
Tr[quadrupol] -14254.917928
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002535 eV
added-field ion interaction -7.590355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14783E+01 rms(broyden)= 0.14783E+01
rms(prec ) = 0.15985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7072
2.0798 0.9699 0.8609 0.3625 0.2954 0.2954 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.05949329
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407389.50194165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.74136885
PAW double counting = 61990.32837755 -60368.22256476
entropy T*S EENTRO = -0.00613772
eigenvalues EBANDS = -2360.72691168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.47653011 eV
energy without entropy = -381.47039239 energy(sigma->0) = -381.47448421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10065
total energy-change (2. order) :-0.9778790E+00 (-0.1015674E+00)
number of electron 674.0000011 magnetization 53.5194016
augmentation part 200.5938799 magnetization 37.5458052
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.223841 electrons x Angstroem
Tr[quadrupol] -14255.498564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001466 eV
added-field ion interaction -1.096761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11041E+01 rms(broyden)= 0.11041E+01
rms(prec ) = 0.11652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
2.1192 1.1730 0.6537 0.6537 0.3305 0.3305 0.2343 0.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.55415620
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407404.95560708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.87235718
PAW double counting = 62004.40600850 -60382.01870144
entropy T*S EENTRO = 0.00006694
eigenvalues EBANDS = -2352.16447544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45440913 eV
energy without entropy = -382.45447607 energy(sigma->0) = -382.45443144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) :-0.1386181E+01 (-0.3291833E-01)
number of electron 674.0000011 magnetization 51.1363412
augmentation part 200.4958865 magnetization 35.2905559
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.166034 electrons x Angstroem
Tr[quadrupol] -14256.324243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000806 eV
added-field ion interaction 0.672627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89280E+00 rms(broyden)= 0.89279E+00
rms(prec ) = 0.92327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
2.1347 1.1731 0.7745 0.7745 0.3820 0.3351 0.3351 0.0867 0.2158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32420369
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407430.83059984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.50402557
PAW double counting = 62097.96864881 -60476.54581358
entropy T*S EENTRO = -0.01124883
eigenvalues EBANDS = -2327.10159172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84058989 eV
energy without entropy = -383.82934106 energy(sigma->0) = -383.83684028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.3413351E+01 (-0.4338444E-01)
number of electron 674.0000011 magnetization 45.2763933
augmentation part 200.4305881 magnetization 29.4981170
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.222355 electrons x Angstroem
Tr[quadrupol] -14256.730979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001446 eV
added-field ion interaction -9.050559 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81342E+00 rms(broyden)= 0.81340E+00
rms(prec ) = 0.86197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7429
2.0953 1.5771 1.3104 0.6125 0.6125 0.3186 0.3186 0.0867 0.2875 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60037818
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407458.64034355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.93862648
PAW double counting = 62122.22762189 -60501.48265387
entropy T*S EENTRO = -0.00302083
eigenvalues EBANDS = -2289.74633525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.25394095 eV
energy without entropy = -387.25092011 energy(sigma->0) = -387.25293400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12427
total energy-change (2. order) :-0.7240014E+01 (-0.2500902E+00)
number of electron 674.0000011 magnetization 39.8258394
augmentation part 200.2883049 magnetization 25.7726211
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.220176 electrons x Angstroem
Tr[quadrupol] -14258.044787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001418 eV
added-field ion interaction -12.903415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61239E+00 rms(broyden)= 0.61237E+00
rms(prec ) = 0.63243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
2.4383 2.4383 1.1311 0.7637 0.5759 0.5759 0.3257 0.3257 0.0867 0.2592
0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.74755029
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407503.88344762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.59384522
PAW double counting = 61976.97880915 -60356.03707598
entropy T*S EENTRO = -0.01218313
eigenvalues EBANDS = -2243.73323843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49395450 eV
energy without entropy = -394.48177137 energy(sigma->0) = -394.48989346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12584
total energy-change (2. order) :-0.5800831E+01 (-0.2703715E+00)
number of electron 674.0000011 magnetization 35.1639263
augmentation part 200.1719090 magnetization 22.8642291
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.179384 electrons x Angstroem
Tr[quadrupol] -14259.095050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000941 eV
added-field ion interaction -11.048040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59543E+00 rms(broyden)= 0.59542E+00
rms(prec ) = 0.60802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
3.6785 2.4844 1.0378 1.0378 0.6043 0.6043 0.0867 0.3271 0.3271 0.3599
0.2580 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.60340223
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407528.15936417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.17583033
PAW double counting = 61743.99031907 -60121.63935761
entropy T*S EENTRO = -0.02088254
eigenvalues EBANDS = -2225.09651869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.29478538 eV
energy without entropy = -400.27390284 energy(sigma->0) = -400.28782453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12278
total energy-change (2. order) :-0.4155559E+01 (-0.2114272E+00)
number of electron 674.0000011 magnetization 31.8593736
augmentation part 200.1061200 magnetization 21.3557094
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.176905 electrons x Angstroem
Tr[quadrupol] -14259.528781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000916 eV
added-field ion interaction -10.895322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63754E+00 rms(broyden)= 0.63753E+00
rms(prec ) = 0.65779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0008
5.1811 2.3922 1.0631 1.0631 0.7075 0.5553 0.5553 0.0867 0.3341 0.3341
0.2068 0.2684 0.2623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.75614574
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407532.72522384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.66467934
PAW double counting = 61570.89160407 -59947.32495221
entropy T*S EENTRO = -0.01306885
eigenvalues EBANDS = -2223.55131511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.45034486 eV
energy without entropy = -404.43727601 energy(sigma->0) = -404.44598858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11643
total energy-change (2. order) :-0.3021903E+01 (-0.1060502E+00)
number of electron 674.0000011 magnetization 27.3304381
augmentation part 200.0572874 magnetization 17.8563489
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.167573 electrons x Angstroem
Tr[quadrupol] -14259.654782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000822 eV
added-field ion interaction -9.320654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64656E+00 rms(broyden)= 0.64655E+00
rms(prec ) = 0.67434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
6.8216 2.3161 1.0945 1.0945 0.9861 0.5967 0.5967 0.0867 0.3278 0.3278
0.3328 0.2628 0.2058 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.33090793
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407527.66563188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.50434679
PAW double counting = 61515.24410786 -59891.36062891
entropy T*S EENTRO = -0.00636576
eigenvalues EBANDS = -2231.37076996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.47224794 eV
energy without entropy = -407.46588217 energy(sigma->0) = -407.47012601
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12187
total energy-change (2. order) :-0.3182406E+01 (-0.1418221E+00)
number of electron 674.0000011 magnetization 24.0796445
augmentation part 200.0319984 magnetization 16.0855677
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.156875 electrons x Angstroem
Tr[quadrupol] -14259.645676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000720 eV
added-field ion interaction -8.257569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54105E+00 rms(broyden)= 0.54105E+00
rms(prec ) = 0.55693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
8.4213 2.2237 1.3143 1.3143 0.9140 0.6897 0.6897 0.0867 0.4210 0.3262
0.3262 0.3239 0.2578 0.2078 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39409407
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407512.16768266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.87103262
PAW double counting = 61508.80271343 -59885.13262774
entropy T*S EENTRO = -0.01620186
eigenvalues EBANDS = -2248.25776782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65465395 eV
energy without entropy = -410.63845209 energy(sigma->0) = -410.64925333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.2096049E+01 (-0.6318228E-01)
number of electron 674.0000011 magnetization 21.8520365
augmentation part 200.0193252 magnetization 15.4809809
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.147629 electrons x Angstroem
Tr[quadrupol] -14259.420506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000638 eV
added-field ion interaction -6.449461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55238E+00 rms(broyden)= 0.55237E+00
rms(prec ) = 0.55901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1816
9.1716 2.2134 1.4055 1.4055 0.8543 0.7344 0.7344 0.0867 0.3233 0.3233
0.3717 0.3717 0.2558 0.2558 0.2056 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.20228443
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407490.25212639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.83160448
PAW double counting = 61534.70426695 -59911.45416401
entropy T*S EENTRO = -0.03094466
eigenvalues EBANDS = -2271.60340950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.75070269 eV
energy without entropy = -412.71975803 energy(sigma->0) = -412.74038780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10734
total energy-change (2. order) :-0.9955829E+00 (-0.2151936E-01)
number of electron 674.0000011 magnetization 20.3038492
augmentation part 200.0271230 magnetization 15.1053981
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.143096 electrons x Angstroem
Tr[quadrupol] -14259.130958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000599 eV
added-field ion interaction -5.824478 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57434E+00 rms(broyden)= 0.57434E+00
rms(prec ) = 0.57805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
9.2407 2.2207 1.4049 1.4049 0.8560 0.7337 0.7337 0.3657 0.3657 0.3213
0.3213 0.0867 0.2477 0.2477 0.2030 0.1930 0.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.82730610
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407472.80234999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.79629982
PAW double counting = 61525.99828165 -59902.81470213
entropy T*S EENTRO = -0.03091388
eigenvalues EBANDS = -2289.57199313
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.74628557 eV
energy without entropy = -413.71537169 energy(sigma->0) = -413.73598094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10553
total energy-change (2. order) :-0.4886483E+00 (-0.8209641E-02)
number of electron 674.0000011 magnetization 19.0937355
augmentation part 200.0354034 magnetization 14.6227745
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.138629 electrons x Angstroem
Tr[quadrupol] -14258.930856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000562 eV
added-field ion interaction -5.642661 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58753E+00 rms(broyden)= 0.58753E+00
rms(prec ) = 0.59187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
9.1793 2.2171 1.4080 1.4080 0.8504 0.7371 0.7371 0.2230 0.3677 0.3677
0.3229 0.3229 0.0867 0.2577 0.2577 0.2118 0.2118 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.00915981
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407462.87520231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.32293227
PAW double counting = 61486.84360314 -59863.40426455
entropy T*S EENTRO = -0.02643631
eigenvalues EBANDS = -2299.95651196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.23493391 eV
energy without entropy = -414.20849760 energy(sigma->0) = -414.22612180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10620
total energy-change (2. order) :-0.2263864E+00 (-0.4141416E-02)
number of electron 674.0000011 magnetization 18.4213537
augmentation part 200.0323668 magnetization 14.5127319
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.134780 electrons x Angstroem
Tr[quadrupol] -14258.817507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000531 eV
added-field ion interaction -5.083849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59309E+00 rms(broyden)= 0.59309E+00
rms(prec ) = 0.59715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0397
9.1241 2.2185 1.4095 1.4095 0.4744 0.8481 0.7390 0.7390 0.0867 0.3617
0.3617 0.3222 0.3222 0.2708 0.2708 0.2442 0.2104 0.1918 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56800242
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407456.92610469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10109405
PAW double counting = 61461.56525817 -59837.96806514
entropy T*S EENTRO = -0.02211420
eigenvalues EBANDS = -2306.63117696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.46132036 eV
energy without entropy = -414.43920615 energy(sigma->0) = -414.45394896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) :-0.1113761E+00 (-0.1198291E-02)
number of electron 674.0000011 magnetization 19.9834761
augmentation part 200.0282140 magnetization 16.4024587
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.133518 electrons x Angstroem
Tr[quadrupol] -14258.770948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000522 eV
added-field ion interaction -5.036229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59672E+00 rms(broyden)= 0.59672E+00
rms(prec ) = 0.60042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
8.9771 2.2217 1.1870 1.4133 1.4133 0.8553 0.7349 0.7349 0.4473 0.4473
0.0867 0.3243 0.3243 0.3812 0.3476 0.2553 0.2553 0.2065 0.1925 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.61563218
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407454.36321651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.97695228
PAW double counting = 61454.76163174 -59831.14098441
entropy T*S EENTRO = -0.01883381
eigenvalues EBANDS = -2309.25566396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.57269648 eV
energy without entropy = -414.55386266 energy(sigma->0) = -414.56641854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) : 0.1820797E+00 (-0.1841178E-02)
number of electron 674.0000011 magnetization 22.7536885
augmentation part 200.0439093 magnetization 18.3102562
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.142572 electrons x Angstroem
Tr[quadrupol] -14258.855385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000595 eV
added-field ion interaction -5.377755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57817E+00 rms(broyden)= 0.57817E+00
rms(prec ) = 0.58225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
8.6900 2.3342 2.2120 1.4494 1.4494 0.8423 0.7337 0.7337 0.6459 0.6459
0.0867 0.3275 0.3275 0.3922 0.3783 0.2825 0.2688 0.2424 0.2072 0.1923
0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.27403396
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407459.37226675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.21576644
PAW double counting = 61462.31700321 -59838.67699906
entropy T*S EENTRO = -0.02661525
eigenvalues EBANDS = -2303.97332538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.39061683 eV
energy without entropy = -414.36400158 energy(sigma->0) = -414.38174508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11647
total energy-change (2. order) : 0.2000229E+00 (-0.3972979E-02)
number of electron 674.0000011 magnetization 26.7912087
augmentation part 200.0582000 magnetization 20.7970144
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.149286 electrons x Angstroem
Tr[quadrupol] -14258.964098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000652 eV
added-field ion interaction -5.631014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53187E+00 rms(broyden)= 0.53186E+00
rms(prec ) = 0.53654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
8.1755 5.5652 2.1143 1.6479 1.6479 0.8808 0.8808 0.7714 0.7371 0.7371
0.4511 0.4511 0.0867 0.3290 0.3290 0.3161 0.3161 0.2584 0.2449 0.2070
0.1923 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.02071735
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407465.03484501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.50653334
PAW double counting = 61496.63909600 -59873.10690299
entropy T*S EENTRO = -0.02976981
eigenvalues EBANDS = -2298.03720877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.19059389 eV
energy without entropy = -414.16082408 energy(sigma->0) = -414.18067062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12841
total energy-change (2. order) : 0.1859044E+00 (-0.6666362E-02)
number of electron 674.0000011 magnetization 30.7161015
augmentation part 200.0765423 magnetization 22.6143822
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.162449 electrons x Angstroem
Tr[quadrupol] -14259.000104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000772 eV
added-field ion interaction -6.127525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50206E+00 rms(broyden)= 0.50205E+00
rms(prec ) = 0.50861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
8.0584 7.9864 2.0339 2.0339 1.5366 0.9701 0.9701 0.7199 0.7199 0.7429
0.5014 0.5014 0.0867 0.3284 0.3284 0.3452 0.3183 0.2582 0.2479 0.2070
0.1924 0.1627 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.52408634
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407468.17970775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89820897
PAW double counting = 61559.43605799 -59936.18656466
entropy T*S EENTRO = -0.01806382
eigenvalues EBANDS = -2294.33049256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00468947 eV
energy without entropy = -413.98662566 energy(sigma->0) = -413.99866820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13164
total energy-change (2. order) : 0.2438909E+00 (-0.7403265E-02)
number of electron 674.0000011 magnetization 30.6333555
augmentation part 200.0933414 magnetization 21.2037122
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.172714 electrons x Angstroem
Tr[quadrupol] -14258.870568
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000873 eV
added-field ion interaction -6.514711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57698E+00 rms(broyden)= 0.57698E+00
rms(prec ) = 0.58002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
8.2711 7.2607 1.9818 1.9818 1.6303 0.9660 0.9660 0.7454 0.7104 0.7104
0.5072 0.5072 0.1593 0.0867 0.3284 0.3284 0.3456 0.3152 0.2586 0.2477
0.2070 0.1924 0.1628 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.13679915
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407464.27997999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43813940
PAW double counting = 61606.48801118 -59983.42488559
entropy T*S EENTRO = -0.01120693
eigenvalues EBANDS = -2297.95946181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.76079858 eV
energy without entropy = -413.74959165 energy(sigma->0) = -413.75706294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10150
total energy-change (2. order) :-0.1100043E+00 (-0.2173429E-03)
number of electron 674.0000011 magnetization 26.6942669
augmentation part 200.0928706 magnetization 17.2866946
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.172148 electrons x Angstroem
Tr[quadrupol] -14258.874338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000867 eV
added-field ion interaction -6.493349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57466E+00 rms(broyden)= 0.57466E+00
rms(prec ) = 0.57776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
9.0178 5.1442 2.0684 1.7583 1.7583 1.0628 0.9770 0.9770 0.7119 0.6722
0.6722 0.5274 0.5274 0.0867 0.3281 0.3281 0.3379 0.3379 0.2633 0.2633
0.2463 0.2071 0.1920 0.1962 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.15816691
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407464.21604524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.32293573
PAW double counting = 61605.79252324 -59982.71970258
entropy T*S EENTRO = -0.01135749
eigenvalues EBANDS = -2298.04910949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.87080291 eV
energy without entropy = -413.85944542 energy(sigma->0) = -413.86701708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14025
total energy-change (2. order) :-0.2973990E+00 (-0.4312993E-02)
number of electron 674.0000011 magnetization 18.3376345
augmentation part 200.0930814 magnetization 10.0379429
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.163804 electrons x Angstroem
Tr[quadrupol] -14258.681036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000785 eV
added-field ion interaction -6.178623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45149E+00 rms(broyden)= 0.45149E+00
rms(prec ) = 0.45442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
11.5106 3.3414 3.3414 2.0369 2.0369 1.7198 1.0204 1.0204 0.7375 0.6673
0.6673 0.6141 0.6141 0.4961 0.0867 0.3283 0.3283 0.3548 0.3036 0.3036
0.2588 0.2475 0.2070 0.1925 0.1887 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.47297477
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407454.65364431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.72651028
PAW double counting = 61590.17561923 -59967.08353704
entropy T*S EENTRO = -0.01592675
eigenvalues EBANDS = -2307.64198411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.16820193 eV
energy without entropy = -414.15227519 energy(sigma->0) = -414.16289302
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16765
total energy-change (2. order) : 0.4671616E+00 (-0.2265276E-01)
number of electron 674.0000011 magnetization 9.3719474
augmentation part 200.0802498 magnetization 5.1310013
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.117552 electrons x Angstroem
Tr[quadrupol] -14257.779538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -4.434014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50846E+00 rms(broyden)= 0.50843E+00
rms(prec ) = 0.51780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
13.6208 3.6513 3.6513 2.1537 2.1537 1.6282 1.0603 1.0603 0.6623 0.6623
0.7286 0.6264 0.6264 0.4635 0.0867 0.3287 0.3287 0.3640 0.3139 0.3139
0.2884 0.2612 0.2470 0.2070 0.1628 0.1926 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.21796509
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407413.82536496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.59851288
PAW double counting = 61622.98063752 -60000.45301384
entropy T*S EENTRO = -0.02382355
eigenvalues EBANDS = -2349.04773943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70104029 eV
energy without entropy = -413.67721674 energy(sigma->0) = -413.69309911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16735
total energy-change (2. order) : 0.7865667E+00 (-0.2134494E-01)
number of electron 674.0000011 magnetization 4.0973283
augmentation part 200.1163720 magnetization 2.5739860
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.078331 electrons x Angstroem
Tr[quadrupol] -14256.745330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction -1.786056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36984E+00 rms(broyden)= 0.36981E+00
rms(prec ) = 0.38563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
14.4015 3.6839 3.6839 2.1494 2.1494 1.6170 1.0644 1.0644 0.6651 0.6651
0.7188 0.6217 0.6217 0.4533 0.0867 0.3648 0.3296 0.3296 0.3261 0.3261
0.2927 0.2611 0.2470 0.2070 0.1927 0.1897 0.1628 0.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.86614791
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407371.07025786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.00443145
PAW double counting = 61645.04109895 -60023.09758110
entropy T*S EENTRO = 0.01578452
eigenvalues EBANDS = -2393.52588351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.91447362 eV
energy without entropy = -412.93025814 energy(sigma->0) = -412.91973513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14790
total energy-change (2. order) :-0.5150496E+00 (-0.6943031E-02)
number of electron 674.0000011 magnetization 3.7231636
augmentation part 200.1467547 magnetization 2.9838151
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.063609 electrons x Angstroem
Tr[quadrupol] -14256.339141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -1.450378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31660E+00 rms(broyden)= 0.31660E+00
rms(prec ) = 0.33023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
14.4274 3.6770 3.6770 2.1479 2.1479 1.6167 1.0632 1.0632 0.6659 0.6659
0.7183 0.6191 0.6191 0.4591 0.0867 0.3630 0.3294 0.3294 0.3202 0.3202
0.2919 0.2612 0.2470 0.2070 0.1926 0.1895 0.1628 0.1054 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.20188663
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407353.72785384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.36200036
PAW double counting = 61624.44110993 -60002.59980499
entropy T*S EENTRO = 0.00626050
eigenvalues EBANDS = -2410.96490780
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42952320 eV
energy without entropy = -413.43578370 energy(sigma->0) = -413.43161003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.2731112E+00 (-0.1656122E-03)
number of electron 674.0000011 magnetization 4.9006914
augmentation part 200.1456156 magnetization 4.2611382
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.061682 electrons x Angstroem
Tr[quadrupol] -14256.318858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -1.406445 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31316E+00 rms(broyden)= 0.31316E+00
rms(prec ) = 0.32722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
14.1155 3.6548 3.6548 2.1878 2.1878 1.5831 1.0486 1.0486 0.6117 0.6117
0.6777 0.6777 0.7235 0.6287 0.6287 0.4675 0.0867 0.3284 0.3284 0.3643
0.3257 0.3257 0.3002 0.2599 0.2469 0.2070 0.1628 0.1926 0.1887 0.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24582660
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407352.85334048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08483158
PAW double counting = 61620.26514988 -59998.41158477
entropy T*S EENTRO = 0.00532884
eigenvalues EBANDS = -2411.89063201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.70263437 eV
energy without entropy = -413.70796320 energy(sigma->0) = -413.70441065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11669
total energy-change (2. order) :-0.6529739E+00 (-0.6369552E-03)
number of electron 674.0000011 magnetization 6.2070678
augmentation part 200.1376961 magnetization 5.3512513
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.061574 electrons x Angstroem
Tr[quadrupol] -14256.354528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000111 eV
added-field ion interaction -1.403986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27186E+00 rms(broyden)= 0.27186E+00
rms(prec ) = 0.28894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
15.2115 3.7485 3.7485 2.3403 2.3403 1.4851 1.0378 1.0378 1.0419 1.0419
0.6790 0.6790 0.6725 0.6725 0.6742 0.4562 0.4562 0.0867 0.3283 0.3283
0.3561 0.3179 0.3021 0.2623 0.2542 0.2454 0.2070 0.1925 0.1889 0.1628
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.24828587
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407354.39554664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.43875608
PAW double counting = 61627.47962274 -60005.65382358
entropy T*S EENTRO = 0.00653964
eigenvalues EBANDS = -2410.33122841
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.35560830 eV
energy without entropy = -414.36214794 energy(sigma->0) = -414.35778818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15477
total energy-change (2. order) :-0.1648299E+01 (-0.4236615E-02)
number of electron 674.0000011 magnetization 2.6425972
augmentation part 200.1560193 magnetization 1.6234882
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.067473 electrons x Angstroem
Tr[quadrupol] -14255.993117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction -1.135863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18491E+00 rms(broyden)= 0.18491E+00
rms(prec ) = 0.19087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
17.9984 3.5768 3.5768 2.4369 2.4369 1.4616 1.1578 1.1578 1.0573 1.0573
0.6838 0.6838 0.6811 0.6811 0.6021 0.5353 0.5353 0.0867 0.4133 0.3283
0.3283 0.3524 0.3032 0.2982 0.2592 0.2592 0.2455 0.2070 0.1925 0.1889
0.1628 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.51638687
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407339.45982483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64268192
PAW double counting = 61655.65163299 -60034.23149263
entropy T*S EENTRO = 0.00775754
eigenvalues EBANDS = -2424.98283518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00390733 eV
energy without entropy = -416.01166486 energy(sigma->0) = -416.00649317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15435
total energy-change (2. order) :-0.3591256E+00 (-0.4571754E-02)
number of electron 674.0000011 magnetization 0.9606281
augmentation part 200.2110597 magnetization 0.7135506
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.040966 electrons x Angstroem
Tr[quadrupol] -14255.103818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000049 eV
added-field ion interaction -2.156353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12319E+00 rms(broyden)= 0.12319E+00
rms(prec ) = 0.12854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
20.6260 3.3141 3.3141 2.4582 2.4582 1.5063 1.2245 1.2245 1.0941 1.0941
0.7854 0.7854 0.6971 0.6971 0.6526 0.6526 0.4862 0.4862 0.0867 0.3283
0.3283 0.3624 0.3380 0.3000 0.3000 0.2599 0.2493 0.2403 0.2070 0.1925
0.1890 0.1628 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49598137
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407308.66930215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.05876234
PAW double counting = 61643.67982568 -60022.58840892
entropy T*S EENTRO = 0.00190622
eigenvalues EBANDS = -2454.19358342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36303288 eV
energy without entropy = -416.36493910 energy(sigma->0) = -416.36366829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13778
total energy-change (2. order) :-0.1715064E+00 (-0.1250306E-02)
number of electron 674.0000011 magnetization 0.9686065
augmentation part 200.2200896 magnetization 1.1206693
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.057807 electrons x Angstroem
Tr[quadrupol] -14254.722379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction -1.145607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12429E+00 rms(broyden)= 0.12429E+00
rms(prec ) = 0.12847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4144
21.0615 3.2608 3.2608 2.4759 2.4759 1.4993 1.2381 1.2381 1.1407 1.1407
0.8174 0.8174 0.6762 0.6762 0.6602 0.5898 0.4768 0.4768 0.0867 0.3809
0.3809 0.3283 0.3283 0.3460 0.3036 0.2792 0.2574 0.2542 0.2434 0.2070
0.1925 0.1889 0.1628 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.50667879
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407294.31420641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.81009525
PAW double counting = 61632.17956302 -60011.19836183
entropy T*S EENTRO = 0.00099222
eigenvalues EBANDS = -2469.37108634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53453931 eV
energy without entropy = -416.53553153 energy(sigma->0) = -416.53487005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11360
total energy-change (2. order) :-0.2012301E+00 (-0.3423642E-03)
number of electron 674.0000011 magnetization 1.1427461
augmentation part 200.2171121 magnetization 1.2968595
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.027711 electrons x Angstroem
Tr[quadrupol] -14254.516250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -1.293265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11161E+00 rms(broyden)= 0.11161E+00
rms(prec ) = 0.11928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
21.5841 3.2084 3.2084 2.5691 2.5691 1.4499 1.2753 1.2753 1.1838 1.1838
0.9059 0.9059 0.6535 0.6535 0.6566 0.6050 0.6050 0.5094 0.5094 0.0867
0.3879 0.3283 0.3283 0.3469 0.2982 0.2982 0.2594 0.2509 0.2429 0.2070
0.1925 0.1890 0.2029 0.1628 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.35909577
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407288.82026672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58404655
PAW double counting = 61633.04579440 -60012.09193264
entropy T*S EENTRO = 0.00074372
eigenvalues EBANDS = -2474.66503653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73576944 eV
energy without entropy = -416.73651316 energy(sigma->0) = -416.73601734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12225
total energy-change (2. order) :-0.3149932E+00 (-0.7605473E-03)
number of electron 674.0000011 magnetization 1.3213174
augmentation part 200.2144422 magnetization 1.4342961
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.005818 electrons x Angstroem
Tr[quadrupol] -14254.189824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.358312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88945E-01 rms(broyden)= 0.88943E-01
rms(prec ) = 0.10054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
22.1730 3.2344 3.2344 2.8109 2.8109 1.5101 1.5101 1.1398 1.1398 1.2473
0.9846 0.9846 0.6889 0.6889 0.7119 0.7119 0.5861 0.5209 0.5209 0.4404
0.0867 0.3283 0.3283 0.3618 0.3275 0.3013 0.2867 0.2595 0.2509 0.2424
0.2070 0.1925 0.1890 0.1628 0.1688 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29407038
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407277.65022181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.20785121
PAW double counting = 61641.95000076 -60021.10014401
entropy T*S EENTRO = 0.00055070
eigenvalues EBANDS = -2486.60465585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05076261 eV
energy without entropy = -417.05131331 energy(sigma->0) = -417.05094617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14083
total energy-change (2. order) :-0.1930520E-01 (-0.2307995E-02)
number of electron 674.0000011 magnetization 2.0269587
augmentation part 200.2114081 magnetization 2.0697443
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.015935 electrons x Angstroem
Tr[quadrupol] -14253.409766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -1.028982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10374E+00 rms(broyden)= 0.10374E+00
rms(prec ) = 0.11236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
21.8510 3.3022 3.3022 3.0105 2.3461 2.3461 1.4713 1.1584 1.1584 0.9901
0.9547 0.9547 0.8251 0.8251 0.6870 0.6870 0.5948 0.5948 0.4454 0.4454
0.0867 0.4175 0.3283 0.3283 0.3496 0.3068 0.3068 0.2872 0.2595 0.2504
0.2421 0.2070 0.1925 0.1890 0.1628 0.1684 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62339375
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407255.18044245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08048817
PAW double counting = 61652.44621236 -60031.73152158
entropy T*S EENTRO = -0.00083519
eigenvalues EBANDS = -2508.15914887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07006781 eV
energy without entropy = -417.06923262 energy(sigma->0) = -417.06978941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12881
total energy-change (2. order) : 0.2437784E+00 (-0.1090719E-02)
number of electron 674.0000011 magnetization 2.1502911
augmentation part 200.1994661 magnetization 1.9858652
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.025744 electrons x Angstroem
Tr[quadrupol] -14253.097508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -1.585535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11655E+00 rms(broyden)= 0.11655E+00
rms(prec ) = 0.12103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4049
21.8593 3.6057 3.2912 3.2912 2.3882 2.3882 1.3938 1.1811 1.1811 0.9684
0.9684 0.9480 0.8786 0.8786 0.6568 0.6568 0.6022 0.6022 0.5368 0.4729
0.4729 0.0867 0.3283 0.3283 0.3555 0.3225 0.3225 0.2974 0.2853 0.2592
0.2512 0.2426 0.2070 0.1925 0.1890 0.1628 0.1684 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.06682847
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407247.53483175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32764986
PAW double counting = 61639.99692042 -60019.10700738
entropy T*S EENTRO = -0.00096667
eigenvalues EBANDS = -2515.42666838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82628942 eV
energy without entropy = -416.82532275 energy(sigma->0) = -416.82596720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11824
total energy-change (2. order) : 0.3118311E-02 (-0.5469158E-03)
number of electron 674.0000011 magnetization 0.6444662
augmentation part 200.1965223 magnetization 0.3982740
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.023103 electrons x Angstroem
Tr[quadrupol] -14252.906561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -1.353931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11193E+00 rms(broyden)= 0.11193E+00
rms(prec ) = 0.11290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4154
22.5296 3.8564 3.2267 3.2267 2.4419 2.4419 1.2021 1.2021 1.3843 1.0254
1.0254 0.9789 0.9789 0.9476 0.6808 0.6808 0.6411 0.6411 0.6004 0.4685
0.4685 0.0867 0.3283 0.3283 0.3773 0.3773 0.3458 0.2953 0.2953 0.2808
0.2596 0.2506 0.2422 0.2070 0.1925 0.1890 0.1628 0.1684 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.29843679
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407241.61258294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34013350
PAW double counting = 61631.11567894 -60010.10052517
entropy T*S EENTRO = -0.00076084
eigenvalues EBANDS = -2521.71533739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82317111 eV
energy without entropy = -416.82241027 energy(sigma->0) = -416.82291749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12009
total energy-change (2. order) :-0.4179409E+00 (-0.7888716E-03)
number of electron 674.0000011 magnetization -0.4757896
augmentation part 200.2043924 magnetization -0.4572088
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.022826 electrons x Angstroem
Tr[quadrupol] -14252.626916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.337703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50635E-01 rms(broyden)= 0.50634E-01
rms(prec ) = 0.54022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
23.1441 4.1677 3.2030 3.2030 2.5623 2.5623 1.1702 1.1702 1.3995 1.2602
1.2602 0.9563 0.9563 0.6844 0.6844 0.7279 0.7279 0.6529 0.6529 0.5565
0.4601 0.4601 0.0867 0.3933 0.3283 0.3283 0.3606 0.3308 0.2996 0.2930
0.2708 0.2593 0.2511 0.2424 0.2070 0.1925 0.1890 0.1628 0.1684 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.31466447
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407232.38957614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91341053
PAW double counting = 61623.86320937 -60002.79489295
entropy T*S EENTRO = -0.00093080
eigenvalues EBANDS = -2530.99878247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24111198 eV
energy without entropy = -417.24018118 energy(sigma->0) = -417.24080172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12186
total energy-change (2. order) :-0.2191936E+00 (-0.7457100E-03)
number of electron 674.0000011 magnetization -0.5923963
augmentation part 200.2113069 magnetization -0.3880448
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.036862 electrons x Angstroem
Tr[quadrupol] -14252.365579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction -2.050319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62858E-01 rms(broyden)= 0.62857E-01
rms(prec ) = 0.63479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
23.4711 4.9076 3.2146 3.2146 2.6544 2.6544 1.4715 1.3580 1.3580 1.1731
1.1731 0.9411 0.9411 0.8472 0.8472 0.6799 0.6799 0.6328 0.6328 0.5943
0.4675 0.4675 0.0867 0.3879 0.3879 0.3283 0.3283 0.3496 0.3112 0.3038
0.2880 0.2600 0.2580 0.2511 0.2424 0.2070 0.1925 0.1890 0.1628 0.1684
0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.60202479
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407224.59079655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69751803
PAW double counting = 61616.65463889 -59995.49533905
entropy T*S EENTRO = -0.00009974
eigenvalues EBANDS = -2538.18003799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46030561 eV
energy without entropy = -417.46020587 energy(sigma->0) = -417.46027237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11722
total energy-change (2. order) :-0.7461961E-01 (-0.5425988E-03)
number of electron 674.0000011 magnetization -0.2434568
augmentation part 200.2111437 magnetization -0.0345465
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.052200 electrons x Angstroem
Tr[quadrupol] -14252.170197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction -2.747686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53585E-01 rms(broyden)= 0.53585E-01
rms(prec ) = 0.54961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
23.4583 6.3150 3.2238 3.2238 2.6467 2.6467 1.5125 1.4396 1.4396 1.1681
1.1681 0.9777 0.9777 0.9045 0.9045 0.6854 0.6854 0.6584 0.6584 0.5573
0.5573 0.4583 0.4583 0.0867 0.4449 0.3283 0.3283 0.3664 0.3395 0.2989
0.2989 0.2857 0.2070 0.2595 0.2425 0.2510 0.2510 0.1925 0.1890 0.1628
0.1684 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90461761
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407219.27562151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62993600
PAW double counting = 61617.07846717 -59995.85990136
entropy T*S EENTRO = 0.00013322
eigenvalues EBANDS = -2542.86434235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53492523 eV
energy without entropy = -417.53505844 energy(sigma->0) = -417.53496963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11892
total energy-change (2. order) :-0.4097297E-01 (-0.5324958E-03)
number of electron 674.0000011 magnetization 0.0796603
augmentation part 200.2055588 magnetization 0.2037505
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.063543 electrons x Angstroem
Tr[quadrupol] -14252.043677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction -3.155149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28703E-01 rms(broyden)= 0.28703E-01
rms(prec ) = 0.31428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4907
23.3463 8.1660 3.2178 3.2178 2.5329 2.5329 1.7917 1.4810 1.4810 1.1628
1.1628 1.0493 1.0493 0.8751 0.8751 0.6874 0.6874 0.7338 0.7338 0.5898
0.5898 0.4552 0.4552 0.4653 0.0867 0.3283 0.3283 0.3790 0.3598 0.3243
0.3001 0.2915 0.2796 0.2070 0.2594 0.2504 0.2425 0.2465 0.1925 0.1890
0.1628 0.1684 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.49711626
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407215.97927622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59246303
PAW double counting = 61622.88684875 -60001.65563015
entropy T*S EENTRO = 0.00003354
eigenvalues EBANDS = -2545.76923940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57589820 eV
energy without entropy = -417.57593173 energy(sigma->0) = -417.57590938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11674
total energy-change (2. order) :-0.8649985E-01 (-0.4462661E-03)
number of electron 674.0000011 magnetization 0.0283446
augmentation part 200.2010672 magnetization 0.0639207
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.074406 electrons x Angstroem
Tr[quadrupol] -14251.956813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000162 eV
added-field ion interaction -3.250584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23669E-01 rms(broyden)= 0.23668E-01
rms(prec ) = 0.24796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
23.4207 9.4598 3.2138 3.2138 2.5839 2.5839 2.3656 1.3377 1.3377 1.1709
1.1709 1.0492 1.0492 0.8593 0.8593 0.8063 0.8063 0.6896 0.6896 0.6026
0.6026 0.5608 0.4742 0.4742 0.0867 0.3992 0.3283 0.3283 0.3760 0.3401
0.3028 0.2973 0.2973 0.2070 0.2709 0.2595 0.2509 0.2421 0.2429 0.1925
0.1890 0.1628 0.1684 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.40163758
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407213.27825115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50639762
PAW double counting = 61629.43995193 -60008.21399802
entropy T*S EENTRO = -0.00012880
eigenvalues EBANDS = -2548.36979321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66239805 eV
energy without entropy = -417.66226924 energy(sigma->0) = -417.66235511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.6265345E-01 (-0.6918052E-04)
number of electron 674.0000011 magnetization -0.0351326
augmentation part 200.2047249 magnetization -0.0060739
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.080144 electrons x Angstroem
Tr[quadrupol] -14251.933175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction -3.262111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14874E-01 rms(broyden)= 0.14873E-01
rms(prec ) = 0.15789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
22.6667 9.8588 2.5902 2.5902 2.4245 2.0311 2.0311 1.1153 1.1153 0.9708
0.9708 0.8132 0.8132 0.9704 0.7615 0.7615 0.7837 0.5735 0.5735 0.5340
0.0820 0.4446 0.3650 0.3528 0.3528 0.1628 0.1678 0.1653 0.3156 0.1902
0.1925 0.2097 0.2980 0.2787 0.2787 0.2410 0.2444 0.2626 0.2546 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39008389
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407212.24305741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44024786
PAW double counting = 61633.26586513 -60012.06851132
entropy T*S EENTRO = -0.00013215
eigenvalues EBANDS = -2549.36133350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72505150 eV
energy without entropy = -417.72491935 energy(sigma->0) = -417.72500745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.3020881E-01 (-0.3558499E-04)
number of electron 674.0000011 magnetization -0.0572592
augmentation part 200.2079490 magnetization -0.0275119
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.085704 electrons x Angstroem
Tr[quadrupol] -14251.944428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction -3.232727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10071E-01 rms(broyden)= 0.10070E-01
rms(prec ) = 0.11606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
22.7061 10.5641 2.5887 2.5887 2.4503 2.0223 2.0223 1.1162 1.1162 0.9933
0.9933 1.0441 1.0441 0.7957 0.7957 0.7978 0.7978 0.6624 0.5981 0.5981
0.0820 0.4472 0.3716 0.3716 0.3521 0.1628 0.1678 0.1652 0.3266 0.1901
0.1925 0.2098 0.3072 0.2889 0.2889 0.2768 0.2411 0.2440 0.2602 0.2546
0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41944130
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407212.25024869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40961267
PAW double counting = 61635.62478485 -60014.45386666
entropy T*S EENTRO = -0.00007433
eigenvalues EBANDS = -2549.35669545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75526031 eV
energy without entropy = -417.75518598 energy(sigma->0) = -417.75523553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) :-0.2489393E-01 (-0.2002801E-04)
number of electron 674.0000011 magnetization -0.0676278
augmentation part 200.2081470 magnetization -0.0414830
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.091312 electrons x Angstroem
Tr[quadrupol] -14251.964652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -3.171813 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79425E-02 rms(broyden)= 0.79423E-02
rms(prec ) = 0.93520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
22.6573 10.9528 2.5865 2.5865 2.4341 1.9746 1.7975 1.7975 1.1170 1.1170
1.0225 1.0225 0.9952 0.7933 0.7933 0.7890 0.7537 0.7537 0.5694 0.5694
0.4905 0.0819 0.4429 0.3645 0.3645 0.3467 0.1628 0.1678 0.1653 0.1902
0.1925 0.2098 0.3155 0.3005 0.2857 0.2857 0.2759 0.2404 0.2443 0.2551
0.2551 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48032599
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407212.77526741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39097555
PAW double counting = 61634.94122986 -60013.77269962
entropy T*S EENTRO = -0.00013348
eigenvalues EBANDS = -2548.89637113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78015424 eV
energy without entropy = -417.78002076 energy(sigma->0) = -417.78010974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9486
total energy-change (2. order) :-0.1178694E-01 (-0.1035776E-04)
number of electron 674.0000011 magnetization -0.0026579
augmentation part 200.2080607 magnetization 0.0214175
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.095191 electrons x Angstroem
Tr[quadrupol] -14251.977501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -3.306541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54325E-02 rms(broyden)= 0.54324E-02
rms(prec ) = 0.63735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5054
22.5091 11.3887 2.5789 2.5789 2.5073 2.5073 1.9403 1.9403 1.1191 1.1191
1.0386 1.0386 0.7987 0.7987 0.9010 0.9010 0.7524 0.7524 0.6157 0.5960
0.5960 0.0827 0.4482 0.3755 0.3755 0.3556 0.3410 0.1628 0.1678 0.1652
0.1900 0.1925 0.2101 0.3130 0.2975 0.2817 0.2817 0.2688 0.2395 0.2442
0.2535 0.2535 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34557711
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407213.50221426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38457160
PAW double counting = 61634.10416150 -60012.93788155
entropy T*S EENTRO = -0.00017260
eigenvalues EBANDS = -2548.03776897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79194117 eV
energy without entropy = -417.79176857 energy(sigma->0) = -417.79188364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9616
total energy-change (2. order) :-0.5841289E-02 (-0.1033852E-04)
number of electron 674.0000011 magnetization 0.0406960
augmentation part 200.2069578 magnetization 0.0467955
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.100382 electrons x Angstroem
Tr[quadrupol] -14252.015405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000295 eV
added-field ion interaction -3.187362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42203E-02 rms(broyden)= 0.42201E-02
rms(prec ) = 0.54966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4964
22.4522 11.5979 2.5734 2.5734 2.6788 2.6788 1.9814 1.9814 1.1180 1.1180
1.0423 1.0423 0.7995 0.7995 0.9109 0.9109 0.7752 0.7752 0.6412 0.6093
0.6093 0.0839 0.4494 0.4530 0.3689 0.3689 0.3438 0.3438 0.1628 0.1679
0.1652 0.3130 0.1900 0.1925 0.2101 0.2976 0.2770 0.2770 0.2676 0.2397
0.2442 0.2540 0.2540 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.46472591
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407214.62681612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38506334
PAW double counting = 61633.30830176 -60012.14205624
entropy T*S EENTRO = -0.00020984
eigenvalues EBANDS = -2547.03857727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79778246 eV
energy without entropy = -417.79757262 energy(sigma->0) = -417.79771252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8423
total energy-change (2. order) :-0.1936463E-02 (-0.4774300E-05)
number of electron 674.0000011 magnetization -0.0543345
augmentation part 200.2064311 magnetization -0.0600446
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.103247 electrons x Angstroem
Tr[quadrupol] -14252.045863
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000312 eV
added-field ion interaction -2.970273 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35684E-02 rms(broyden)= 0.35683E-02
rms(prec ) = 0.43893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
16.9096 10.5725 3.0460 2.4101 2.4101 2.2338 2.2338 1.0755 1.0755 1.0525
1.0525 0.9176 0.9176 0.8185 0.8185 0.7590 0.6501 0.5594 0.5230 0.4539
0.4539 0.1129 0.3749 0.3384 0.3384 0.1626 0.1662 0.1679 0.1880 0.1925
0.3285 0.3048 0.3048 0.2891 0.2891 0.2671 0.2373 0.2519 0.2461 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.68179857
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407215.34398578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38700288
PAW double counting = 61632.85732082 -60011.69156984
entropy T*S EENTRO = -0.00022863
eigenvalues EBANDS = -2546.54184294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79971893 eV
energy without entropy = -417.79949030 energy(sigma->0) = -417.79964272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.9662415E-03 (-0.2881322E-05)
number of electron 674.0000011 magnetization -0.0262121
augmentation part 200.2067653 magnetization -0.0120880
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.105022 electrons x Angstroem
Tr[quadrupol] -14252.090472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -2.394651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37184E-02 rms(broyden)= 0.37182E-02
rms(prec ) = 0.37678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3919
16.9521 11.0056 3.2581 2.3054 2.3054 2.1957 2.1957 1.0757 1.0757 1.3041
1.0696 0.8792 0.8792 0.9093 0.9093 0.8301 0.6591 0.5728 0.5371 0.5371
0.4534 0.0987 0.3978 0.3739 0.3380 0.3380 0.1627 0.1656 0.1679 0.1877
0.1925 0.3092 0.3092 0.3008 0.2873 0.2873 0.2374 0.2408 0.2453 0.2516
0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.25740929
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407215.91550597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38961221
PAW double counting = 61631.24809003 -60010.08270827
entropy T*S EENTRO = -0.00019041
eigenvalues EBANDS = -2546.54917806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80068517 eV
energy without entropy = -417.80049476 energy(sigma->0) = -417.80062170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7191
total energy-change (2. order) :-0.4731437E-03 (-0.1696402E-05)
number of electron 674.0000011 magnetization -0.0057541
augmentation part 200.2066116 magnetization 0.0009406
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.108294 electrons x Angstroem
Tr[quadrupol] -14251.895341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000343 eV
added-field ion interaction -6.346582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29276E-02 rms(broyden)= 0.29275E-02
rms(prec ) = 0.32159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
16.9093 11.1511 3.3355 2.3337 2.3337 2.2633 2.2633 1.4935 1.0568 1.0568
1.1623 0.8712 0.8712 0.9169 0.9169 0.8685 0.6529 0.6529 0.5572 0.5572
0.0987 0.4556 0.4222 0.3750 0.1626 0.1655 0.1679 0.1877 0.1925 0.3413
0.3413 0.3370 0.3133 0.2968 0.2968 0.2839 0.2839 0.2640 0.2511 0.2383
0.2453 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30545772
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.30056748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39069746
PAW double counting = 61631.32378962 -60010.16087507
entropy T*S EENTRO = -0.00019296
eigenvalues EBANDS = -2542.21125361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80115831 eV
energy without entropy = -417.80096535 energy(sigma->0) = -417.80109399
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6645
total energy-change (2. order) :-0.1698545E-03 (-0.7430865E-06)
number of electron 674.0000011 magnetization -0.0063574
augmentation part 200.2063511 magnetization -0.0041715
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.111493 electrons x Angstroem
Tr[quadrupol] -14251.795102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000364 eV
added-field ion interaction -8.529928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24221E-02 rms(broyden)= 0.24220E-02
rms(prec ) = 0.33942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
16.8826 11.1566 3.4862 2.3288 2.3288 2.2652 2.2652 1.7670 1.0433 1.0433
1.2411 0.8721 0.8721 0.9172 0.9172 0.8614 0.8301 0.6558 0.6359 0.5247
0.5247 0.0974 0.4444 0.3905 0.3762 0.1626 0.1654 0.1682 0.1874 0.1925
0.3324 0.3324 0.2147 0.3150 0.3150 0.3017 0.2879 0.2879 0.2664 0.2402
0.2454 0.2523 0.2523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.12209150
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.55814051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39125225
PAW double counting = 61631.26363547 -60010.10205859
entropy T*S EENTRO = -0.00020394
eigenvalues EBANDS = -2539.76969034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80132817 eV
energy without entropy = -417.80112422 energy(sigma->0) = -417.80126019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5535
total energy-change (2. order) :-0.2575618E-03 (-0.3374936E-06)
number of electron 674.0000011 magnetization -0.0102500
augmentation part 200.2064069 magnetization -0.0080390
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.112601 electrons x Angstroem
Tr[quadrupol] -14251.747711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -9.622575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11886E-02 rms(broyden)= 0.11884E-02
rms(prec ) = 0.13767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
16.9015 11.1626 3.4711 2.3758 2.3758 2.4747 2.0609 2.0609 1.0098 1.0098
1.2811 0.8894 0.8894 0.9201 0.9201 0.9863 0.8941 0.6910 0.6272 0.5872
0.5283 0.5283 0.0597 0.4325 0.3735 0.3803 0.3352 0.3352 0.1628 0.1652
0.1687 0.1887 0.1923 0.2057 0.3109 0.2958 0.2958 0.2898 0.2898 0.2402
0.2454 0.2498 0.2512 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02943730
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.71938502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39142430
PAW double counting = 61631.10695868 -60009.94614375
entropy T*S EENTRO = -0.00019803
eigenvalues EBANDS = -2538.51546520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80158573 eV
energy without entropy = -417.80138770 energy(sigma->0) = -417.80151972
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6406
total energy-change (2. order) :-0.3099047E-03 (-0.3999305E-06)
number of electron 674.0000011 magnetization -0.0016452
augmentation part 200.2063799 magnetization 0.0016940
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.112507 electrons x Angstroem
Tr[quadrupol] -14251.733548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -9.950253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15559E-02 rms(broyden)= 0.15556E-02
rms(prec ) = 0.20821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
12.2516 3.9444 2.9358 1.6735 1.6735 2.1519 2.1519 1.8539 1.0701 1.0701
0.9807 0.9807 1.0327 1.0327 0.8214 0.8214 0.7559 0.0260 0.6150 0.6150
0.4679 0.3936 0.3936 0.3804 0.1629 0.1651 0.1687 0.1888 0.1985 0.3376
0.3224 0.3224 0.3190 0.2938 0.2841 0.2641 0.2367 0.2522 0.2458 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70176001
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.84376983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39136507
PAW double counting = 61631.01032713 -60009.84997025
entropy T*S EENTRO = -0.00019708
eigenvalues EBANDS = -2538.06319668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80189563 eV
energy without entropy = -417.80169856 energy(sigma->0) = -417.80182994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4249
total energy-change (2. order) :-0.4551758E-04 (-0.8118008E-07)
number of electron 674.0000011 magnetization -0.0054125
augmentation part 200.2062673 magnetization -0.0042006
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.112599 electrons x Angstroem
Tr[quadrupol] -14251.732390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -9.958426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94706E-03 rms(broyden)= 0.94680E-03
rms(prec ) = 0.13114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
12.2768 3.9497 2.9393 1.6907 1.6907 2.1958 2.1958 1.7657 1.0591 1.0591
0.9798 0.9798 1.0914 1.0914 0.8999 0.8120 0.8120 0.6344 0.6344 0.0429
0.5151 0.4870 0.4151 0.3816 0.1627 0.1651 0.1684 0.1937 0.1904 0.3442
0.3442 0.3277 0.3132 0.3054 0.2918 0.2762 0.2643 0.2367 0.2520 0.2442
0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.69358606
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.87532145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39142035
PAW double counting = 61631.06816037 -60009.90740304
entropy T*S EENTRO = -0.00020093
eigenvalues EBANDS = -2538.02396851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80194115 eV
energy without entropy = -417.80174022 energy(sigma->0) = -417.80187417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3173
total energy-change (2. order) :-0.1676576E-03 (-0.3189339E-07)
number of electron 674.0000011 magnetization -0.0120791
augmentation part 200.2062355 magnetization -0.0098742
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.112732 electrons x Angstroem
Tr[quadrupol] -14251.729961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction -9.970169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56952E-03 rms(broyden)= 0.56908E-03
rms(prec ) = 0.72626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
12.3101 4.1218 2.9401 1.7104 1.7104 2.3879 2.1524 2.0143 1.0755 1.0755
0.9802 0.9802 1.1516 1.1516 0.9775 0.7979 0.7979 0.7123 0.6253 0.6253
0.0485 0.4934 0.4436 0.3913 0.3870 0.1630 0.1650 0.1688 0.1942 0.1886
0.3505 0.3505 0.3144 0.3092 0.3092 0.2905 0.2766 0.2642 0.2365 0.2518
0.2442 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.68184242
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.89614230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39130424
PAW double counting = 61630.98236862 -60009.82110060
entropy T*S EENTRO = -0.00020290
eigenvalues EBANDS = -2537.99196429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80210881 eV
energy without entropy = -417.80190590 energy(sigma->0) = -417.80204117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4413
total energy-change (2. order) :-0.2104015E-03 (-0.8748676E-07)
number of electron 674.0000011 magnetization -0.0128672
augmentation part 200.2062329 magnetization -0.0091350
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.112602 electrons x Angstroem
Tr[quadrupol] -14251.743931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -9.622656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63644E-03 rms(broyden)= 0.63605E-03
rms(prec ) = 0.70789E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1041
12.3370 4.2971 2.9493 2.6783 1.6696 1.6696 2.1029 2.1029 1.0961 1.0961
1.3657 0.9874 0.9874 1.0705 0.9103 0.8255 0.8255 0.7479 0.6353 0.6190
0.0459 0.5328 0.4585 0.4030 0.4030 0.3716 0.3436 0.3436 0.1628 0.1650
0.1689 0.1876 0.1938 0.3159 0.3015 0.3015 0.2875 0.2740 0.2355 0.2642
0.2516 0.2440 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02935662
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.91879681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39114601
PAW double counting = 61630.90270884 -60009.74110121
entropy T*S EENTRO = -0.00020137
eigenvalues EBANDS = -2538.31721729
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80231921 eV
energy without entropy = -417.80211784 energy(sigma->0) = -417.80225209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3646
total energy-change (2. order) :-0.1322080E-03 (-0.4596607E-07)
number of electron 674.0000011 magnetization -0.0156119
augmentation part 200.2062295 magnetization -0.0118463
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.112696 electrons x Angstroem
Tr[quadrupol] -14251.740816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000372 eV
added-field ion interaction -9.630711 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61136E-03 rms(broyden)= 0.61095E-03
rms(prec ) = 0.64178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
12.3654 5.1431 3.0040 3.0040 1.6399 1.6399 2.1014 2.1014 1.0984 1.0984
1.0162 1.0162 1.1387 1.0489 1.0489 1.0642 0.7910 0.7910 0.7127 0.6241
0.6241 0.0350 0.4729 0.4680 0.4012 0.3900 0.1628 0.1650 0.1690 0.1901
0.1901 0.3638 0.3438 0.3160 0.3160 0.3169 0.2910 0.2347 0.2807 0.2433
0.2461 0.2521 0.2645 0.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02130032
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.92901785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39106306
PAW double counting = 61630.91331743 -60009.75155214
entropy T*S EENTRO = -0.00020039
eigenvalues EBANDS = -2538.29914786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80245142 eV
energy without entropy = -417.80225103 energy(sigma->0) = -417.80238462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.8937764E-04 (-0.4447305E-07)
number of electron 674.0000011 magnetization -0.0115186
augmentation part 200.2062558 magnetization -0.0072652
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.112645 electrons x Angstroem
Tr[quadrupol] -14251.756421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -9.290288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71321E-03 rms(broyden)= 0.71287E-03
rms(prec ) = 0.71846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0718
12.2094 4.3333 2.5991 1.3998 1.3998 2.0325 1.9547 1.5006 0.9832 0.9832
1.0150 1.0150 1.0344 1.0344 0.7970 0.6977 0.6977 0.6410 0.5558 0.5558
0.0510 0.4169 0.4169 0.3772 0.3822 0.1686 0.1650 0.1869 0.1869 0.3463
0.3125 0.3125 0.2982 0.2982 0.2328 0.2448 0.2505 0.2505 0.2664 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.36172394
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.97067887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39114091
PAW double counting = 61630.88235775 -60009.72073477
entropy T*S EENTRO = -0.00019806
eigenvalues EBANDS = -2538.59793770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80254079 eV
energy without entropy = -417.80234274 energy(sigma->0) = -417.80247478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.3469219E-04 (-0.1568981E-07)
number of electron 674.0000011 magnetization -0.0097295
augmentation part 200.2062391 magnetization -0.0065622
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.112543 electrons x Angstroem
Tr[quadrupol] -14251.772028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000371 eV
added-field ion interaction -8.946107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50944E-03 rms(broyden)= 0.50897E-03
rms(prec ) = 0.52081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0652
12.2214 4.3679 2.5890 1.4864 1.4864 2.1966 1.8986 1.6192 1.0054 1.0054
1.0273 1.0273 1.0181 1.0181 0.8019 0.6812 0.6812 0.6289 0.5644 0.5644
0.0664 0.4240 0.4240 0.3971 0.1700 0.1650 0.1814 0.1885 0.3759 0.3541
0.2185 0.3358 0.2996 0.2996 0.3122 0.2980 0.2679 0.2679 0.2425 0.2499
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.70590527
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.99305269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39120541
PAW double counting = 61630.90509462 -60009.74340624
entropy T*S EENTRO = -0.00019831
eigenvalues EBANDS = -2538.91990955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80257549 eV
energy without entropy = -417.80237717 energy(sigma->0) = -417.80250938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2729
total energy-change (2. order) :-0.4290804E-04 (-0.1671118E-07)
number of electron 674.0000011 magnetization -0.0070854
augmentation part 200.2062275 magnetization -0.0043677
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.112417 electrons x Angstroem
Tr[quadrupol] -14251.787386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -8.600640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40736E-03 rms(broyden)= 0.40677E-03
rms(prec ) = 0.41110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0655
12.2221 4.4406 2.5272 2.4092 1.5692 1.5692 1.8545 1.7147 1.0267 1.0267
1.0497 1.0497 1.0947 0.9196 0.7932 0.6173 0.6173 0.6922 0.6636 0.5799
0.5799 0.0623 0.4341 0.4164 0.3928 0.3781 0.1649 0.1691 0.1751 0.1872
0.1950 0.3499 0.3334 0.3181 0.3181 0.2909 0.2434 0.2492 0.2454 0.2739
0.2675 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05137298
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407216.99731144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39118212
PAW double counting = 61630.92110673 -60009.75932741
entropy T*S EENTRO = -0.00019940
eigenvalues EBANDS = -2539.26122798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80261840 eV
energy without entropy = -417.80241900 energy(sigma->0) = -417.80255193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3299
total energy-change (2. order) :-0.5016811E-04 (-0.3757679E-07)
number of electron 674.0000011 magnetization -0.0045446
augmentation part 200.2061939 magnetization -0.0024829
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.112302 electrons x Angstroem
Tr[quadrupol] -14251.802410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000369 eV
added-field ion interaction -8.256799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27594E-03 rms(broyden)= 0.27506E-03
rms(prec ) = 0.27956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
12.2280 4.5122 2.6344 2.6344 1.5097 1.5097 2.1005 1.7235 1.1975 1.1975
1.0210 1.0210 1.1471 0.8082 0.8082 0.8437 0.7779 0.6884 0.6831 0.5872
0.5872 0.0671 0.4687 0.4231 0.4123 0.3765 0.3668 0.1645 0.1692 0.1692
0.1883 0.1883 0.3428 0.3131 0.3131 0.2944 0.2944 0.2417 0.2456 0.2494
0.2643 0.2643 0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.39521505
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407217.01476895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39120885
PAW double counting = 61630.94235678 -60009.78052687
entropy T*S EENTRO = -0.00019987
eigenvalues EBANDS = -2539.58773957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80266856 eV
energy without entropy = -417.80246869 energy(sigma->0) = -417.80260194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3124
total energy-change (2. order) :-0.3826233E-04 (-0.2975366E-07)
number of electron 674.0000011 magnetization -0.0050664
augmentation part 200.2061786 magnetization -0.0036972
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.112161 electrons x Angstroem
Tr[quadrupol] -14251.834422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction -7.577101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16683E-03 rms(broyden)= 0.16538E-03
rms(prec ) = 0.16924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
12.2387 4.5645 2.6372 2.6372 1.5018 1.5018 2.0752 1.5444 1.5444 1.6770
0.9774 0.9774 1.1192 0.9419 0.8204 0.8204 0.8070 0.6923 0.6491 0.6491
0.5453 0.5453 0.0670 0.4209 0.4197 0.1647 0.1698 0.1698 0.1824 0.1892
0.3758 0.3729 0.3568 0.3166 0.3166 0.3161 0.2936 0.2936 0.2667 0.2667
0.2530 0.2408 0.2469 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.07491423
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407217.03468031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39127789
PAW double counting = 61630.96462148 -60009.80282884
entropy T*S EENTRO = -0.00020019
eigenvalues EBANDS = -2540.24759710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80270683 eV
energy without entropy = -417.80250664 energy(sigma->0) = -417.80264010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2711
total energy-change (2. order) :-0.2391545E-04 (-0.1489012E-07)
number of electron 674.0000011 magnetization -0.0022395
augmentation part 200.2061871 magnetization -0.0007544
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.112013 electrons x Angstroem
Tr[quadrupol] -14251.867170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -6.898748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21716E-03 rms(broyden)= 0.21605E-03
rms(prec ) = 0.25161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
12.3987 4.6666 4.1536 3.3249 1.7915 1.7915 1.5245 1.1598 0.9493 0.9493
0.8818 0.8818 0.9106 0.9106 0.7205 0.7205 0.6692 0.5609 0.5609 0.0619
0.4369 0.4369 0.3996 0.3806 0.3758 0.1648 0.1689 0.1695 0.1883 0.3190
0.3071 0.3071 0.2492 0.2492 0.2426 0.2460 0.2760 0.2572 0.2648 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.75326860
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407217.03479859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39124063
PAW double counting = 61630.96501598 -60009.80328327
entropy T*S EENTRO = -0.00020050
eigenvalues EBANDS = -2540.92575959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80273074 eV
energy without entropy = -417.80253025 energy(sigma->0) = -417.80266391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.2023262E-05 (-0.1366149E-07)
number of electron 674.0000011 magnetization -0.0022395
augmentation part 200.2061871 magnetization -0.0007544
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.111986 electrons x Angstroem
Tr[quadrupol] -14251.883335
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -6.562925 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.08909089
Ewald energy TEWEN = 357314.90115269
-Hartree energ DENC = -407217.04267792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39132280
PAW double counting = 61630.98411108 -60009.82241516
entropy T*S EENTRO = -0.00020101
eigenvalues EBANDS = -2541.25374944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80273276 eV
energy without entropy = -417.80253176 energy(sigma->0) = -417.80266576
--------------------------------------------------------------------------------------------------------
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 -73.8449 2 -73.8454 3 -73.8427 4 -73.8433 5 -73.8319
6 -73.8192 7 -73.8286 8 -73.8370 9 -73.8471 10 -73.8385
11 -73.8510 12 -73.8218 13 -73.8443 14 -73.8454 15 -73.8507
16 -73.8409 17 -74.3722 18 -74.3742 19 -74.3587 20 -74.3461
21 -74.3730 22 -74.3664 23 -74.3550 24 -74.3705 25 -74.3391
26 -74.3632 27 -74.3607 28 -74.3655 29 -74.3775 30 -74.3714
31 -74.3667 32 -74.3366 33 -74.3641 34 -74.3502 35 -74.3693
36 -74.3723 37 -74.3672 38 -74.3632 39 -74.3658 40 -74.3695
41 -74.3437 42 -74.3536 43 -74.3490 44 -74.3439 45 -74.3401
46 -74.3606 47 -74.3932 48 -74.3582 49 -73.8398 50 -73.8605
51 -73.8417 52 -73.8705 53 -74.2105 54 -73.8353 55 -73.8467
56 -73.8657 57 -73.8711 58 -73.8548 59 -73.8581 60 -73.8558
61 -73.8693 62 -73.8332 63 -73.8302 64 -73.8715 65 -40.0331
66 -40.2054 67 -39.6280 68 -40.7369 69 -77.0783 70 -77.1366
71 -77.0734 72 -76.0146 73 -95.1442
E-fermi : -0.1908 XC(G=0): -5.1030 alpha+bet : -5.3935
Fermi energy: -0.1907585970
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6503 1.00000
2 -21.6542 1.00000
3 -21.2508 1.00000
4 -20.6274 1.00000
5 -12.6856 1.00000
6 -9.8021 1.00000
7 -9.7489 1.00000
8 -9.4647 1.00000
9 -8.4446 1.00000
10 -7.9764 1.00000
11 -7.9641 1.00000
12 -7.9616 1.00000
13 -7.9600 1.00000
14 -7.9551 1.00000
15 -7.9520 1.00000
16 -7.8158 1.00000
17 -7.3224 1.00000
18 -7.2713 1.00000
19 -7.2165 1.00000
20 -7.0360 1.00000
21 -7.0285 1.00000
22 -7.0253 1.00000
23 -6.9451 1.00000
24 -6.8873 1.00000
25 -6.8852 1.00000
26 -6.8832 1.00000
27 -6.8686 1.00000
28 -6.8646 1.00000
29 -6.8640 1.00000
30 -6.8596 1.00000
31 -6.8546 1.00000
32 -6.5855 1.00000
33 -6.4244 1.00000
34 -6.4211 1.00000
35 -6.4053 1.00000
36 -6.1260 1.00000
37 -6.1239 1.00000
38 -6.1214 1.00000
39 -6.1202 1.00000
40 -6.1194 1.00000
41 -6.1162 1.00000
42 -6.1135 1.00000
43 -6.1124 1.00000
44 -6.1119 1.00000
45 -6.1095 1.00000
46 -6.1092 1.00000
47 -6.1078 1.00000
48 -6.1040 1.00000
49 -6.1021 1.00000
50 -6.0876 1.00000
51 -6.0163 1.00000
52 -6.0135 1.00000
53 -6.0090 1.00000
54 -5.9604 1.00000
55 -5.9572 1.00000
56 -5.9508 1.00000
57 -5.9480 1.00000
58 -5.9471 1.00000
59 -5.9443 1.00000
60 -5.7868 1.00000
61 -5.7662 1.00000
62 -5.7618 1.00000
63 -5.7557 1.00000
64 -5.7490 1.00000
65 -5.7409 1.00000
66 -5.6520 1.00000
67 -5.6384 1.00000
68 -5.6334 1.00000
69 -5.6311 1.00000
70 -5.6272 1.00000
71 -5.6255 1.00000
72 -5.5807 1.00000
73 -5.3044 1.00000
74 -5.2837 1.00000
75 -5.2828 1.00000
76 -5.2804 1.00000
77 -5.2769 1.00000
78 -5.2720 1.00000
79 -5.2327 1.00000
80 -5.1881 1.00000
81 -5.1773 1.00000
82 -5.1582 1.00000
83 -5.1290 1.00000
84 -5.1248 1.00000
85 -5.1228 1.00000
86 -5.1180 1.00000
87 -5.1137 1.00000
88 -5.0914 1.00000
89 -5.0838 1.00000
90 -5.0805 1.00000
91 -5.0775 1.00000
92 -5.0756 1.00000
93 -5.0710 1.00000
94 -5.0653 1.00000
95 -4.7831 1.00000
96 -4.6788 1.00000
97 -4.6698 1.00000
98 -4.6670 1.00000
99 -4.6617 1.00000
100 -4.6569 1.00000
101 -4.6351 1.00000
102 -4.6185 1.00000
103 -4.6168 1.00000
104 -4.6156 1.00000
105 -4.6122 1.00000
106 -4.6093 1.00000
107 -4.6076 1.00000
108 -4.6066 1.00000
109 -4.6032 1.00000
110 -4.6015 1.00000
111 -4.5976 1.00000
112 -4.5877 1.00000
113 -4.5386 1.00000
114 -4.4775 1.00000
115 -4.4745 1.00000
116 -4.4742 1.00000
117 -4.4708 1.00000
118 -4.4679 1.00000
119 -4.3847 1.00000
120 -4.1966 1.00000
121 -4.1945 1.00000
122 -4.1895 1.00000
123 -4.1821 1.00000
124 -4.1790 1.00000
125 -4.1784 1.00000
126 -4.1756 1.00000
127 -4.1709 1.00000
128 -4.1647 1.00000
129 -4.1021 1.00000
130 -4.0989 1.00000
131 -4.0860 1.00000
132 -4.0490 1.00000
133 -4.0341 1.00000
134 -4.0281 1.00000
135 -4.0252 1.00000
136 -4.0234 1.00000
137 -4.0211 1.00000
138 -4.0087 1.00000
139 -3.9717 1.00000
140 -3.8964 1.00000
141 -3.8855 1.00000
142 -3.8800 1.00000
143 -3.8767 1.00000
144 -3.8731 1.00000
145 -3.8674 1.00000
146 -3.8613 1.00000
147 -3.8577 1.00000
148 -3.8497 1.00000
149 -3.8132 1.00000
150 -3.7493 1.00000
151 -3.7480 1.00000
152 -3.6514 1.00000
153 -3.6485 1.00000
154 -3.6458 1.00000
155 -3.6441 1.00000
156 -3.6371 1.00000
157 -3.6198 1.00000
158 -3.5600 1.00000
159 -3.5512 1.00000
160 -3.5488 1.00000
161 -3.4103 1.00000
162 -3.4011 1.00000
163 -3.3942 1.00000
164 -3.3916 1.00000
165 -3.3875 1.00000
166 -3.3836 1.00000
167 -3.3182 1.00000
168 -3.2971 1.00000
169 -3.2959 1.00000
170 -3.2936 1.00000
171 -3.2814 1.00000
172 -3.2789 1.00000
173 -3.2709 1.00000
174 -3.2699 1.00000
175 -3.2256 1.00000
176 -3.2200 1.00000
177 -3.2162 1.00000
178 -3.2064 1.00000
179 -3.2024 1.00000
180 -3.2001 1.00000
181 -3.1992 1.00000
182 -3.1951 1.00000
183 -3.1945 1.00000
184 -3.1917 1.00000
185 -3.1891 1.00000
186 -3.1868 1.00000
187 -3.1861 1.00000
188 -3.1839 1.00000
189 -3.1836 1.00000
190 -3.1804 1.00000
191 -3.1761 1.00000
192 -3.1717 1.00000
193 -3.1707 1.00000
194 -3.1646 1.00000
195 -3.0776 1.00000
196 -3.0676 1.00000
197 -3.0584 1.00000
198 -3.0522 1.00000
199 -3.0501 1.00000
200 -3.0445 1.00000
201 -3.0271 1.00000
202 -3.0073 1.00000
203 -2.9997 1.00000
204 -2.9972 1.00000
205 -2.9884 1.00000
206 -2.9652 1.00000
207 -2.9458 1.00000
208 -2.9077 1.00000
209 -2.9015 1.00000
210 -2.8983 1.00000
211 -2.8844 1.00000
212 -2.8767 1.00000
213 -2.8689 1.00000
214 -2.8626 1.00000
215 -2.8449 1.00000
216 -2.7970 1.00000
217 -2.6650 1.00000
218 -2.4973 1.00000
219 -2.4896 1.00000
220 -2.4893 1.00000
221 -2.4828 1.00000
222 -2.4790 1.00000
223 -2.4763 1.00000
224 -2.4484 1.00000
225 -2.4219 1.00000
226 -2.4213 1.00000
227 -2.4159 1.00000
228 -2.4146 1.00000
229 -2.4100 1.00000
230 -2.3990 1.00000
231 -2.3653 1.00000
232 -2.3620 1.00000
233 -2.3548 1.00000
234 -2.3052 1.00000
235 -2.2979 1.00000
236 -2.2636 1.00000
237 -2.2227 1.00000
238 -2.2218 1.00000
239 -2.2114 1.00000
240 -2.2090 1.00000
241 -2.2062 1.00000
242 -2.1953 1.00000
243 -2.1336 1.00000
244 -2.1258 1.00000
245 -2.1245 1.00000
246 -2.1211 1.00000
247 -2.0646 1.00000
248 -2.0259 1.00000
249 -1.8476 1.00000
250 -1.8433 1.00000
251 -1.8412 1.00000
252 -1.8186 1.00000
253 -1.8158 1.00000
254 -1.8156 1.00000
255 -1.7864 1.00000
256 -1.7733 1.00000
257 -1.7627 1.00000
258 -1.7578 1.00000
259 -1.7489 1.00000
260 -1.7404 1.00000
261 -1.7375 1.00000
262 -1.7349 1.00000
263 -1.7146 1.00000
264 -1.7112 1.00000
265 -1.7085 1.00000
266 -1.7054 1.00000
267 -1.7030 1.00000
268 -1.7006 1.00000
269 -1.5499 1.00000
270 -1.5469 1.00000
271 -1.5423 1.00000
272 -1.5283 1.00000
273 -1.5165 1.00000
274 -1.5128 1.00000
275 -1.4901 1.00000
276 -1.4754 1.00000
277 -1.4704 1.00000
278 -1.4649 1.00000
279 -1.4488 1.00000
280 -1.4355 1.00000
281 -1.4194 1.00000
282 -1.4187 1.00000
283 -1.4133 1.00000
284 -1.4074 1.00000
285 -1.4012 1.00000
286 -1.3857 1.00000
287 -1.3751 1.00000
288 -1.2668 1.00000
289 -1.2642 1.00000
290 -1.2520 1.00000
291 -1.2466 1.00000
292 -1.2444 1.00000
293 -1.2416 1.00000
294 -1.2234 1.00000
295 -1.1505 1.00000
296 -1.1485 1.00000
297 -1.1376 1.00000
298 -0.9753 1.00000
299 -0.9437 1.00000
300 -0.9230 1.00000
301 -0.7584 1.00000
302 -0.7537 1.00000
303 -0.7311 1.00000
304 -0.7277 1.00000
305 -0.7261 1.00000
306 -0.7198 1.00000
307 -0.6719 1.00000
308 -0.6672 1.00000
309 -0.6057 1.00000
310 -0.5515 1.00000
311 -0.5335 1.00000
312 -0.5298 1.00000
313 -0.5263 1.00000
314 -0.5142 1.00000
315 -0.4577 1.00000
316 -0.4130 1.00000
317 -0.4089 1.00000
318 -0.3506 1.00003
319 -0.3310 1.00027
320 -0.3261 1.00044
321 -0.3217 1.00067
322 -0.2273 0.97000
323 -0.2091 0.78817
324 -0.1723 0.21060
325 -0.1700 0.18053
326 -0.1611 0.08347
327 -0.1535 0.02551
328 -0.1521 0.01694
329 -0.1513 0.01297
330 -0.1484 -0.00099
331 -0.1460 -0.01040
332 -0.1409 -0.02484
333 -0.1391 -0.02829
334 -0.1364 -0.03198
335 -0.1168 -0.02854
336 -0.0962 -0.01121
337 -0.0938 -0.00969
338 -0.0894 -0.00731
339 0.0471 -0.00000
340 0.0527 -0.00000
341 0.0771 -0.00000
342 0.0827 -0.00000
343 0.0851 -0.00000
344 0.0861 -0.00000
345 0.0875 -0.00000
346 0.0931 -0.00000
347 0.1018 -0.00000
348 0.1028 -0.00000
349 0.1086 -0.00000
350 0.1120 -0.00000
351 0.1148 -0.00000
352 0.1163 -0.00000
353 0.2557 -0.00000
354 0.3766 -0.00000
355 0.3771 -0.00000
356 0.3933 -0.00000
357 0.4195 -0.00000
358 0.4206 -0.00000
359 0.4222 -0.00000
360 0.5543 -0.00000
361 0.7346 -0.00000
362 0.7639 -0.00000
363 0.8165 -0.00000
364 1.8678 0.00000
365 1.8708 0.00000
366 1.8729 0.00000
367 1.8742 0.00000
368 1.8751 0.00000
369 1.8761 0.00000
370 2.0918 0.00000
371 2.1182 0.00000
372 2.1769 0.00000
373 2.1900 0.00000
374 2.1957 0.00000
375 2.2025 0.00000
376 2.2121 0.00000
377 2.2204 0.00000
378 2.3312 0.00000
379 2.3917 0.00000
380 2.3974 0.00000
381 2.4054 0.00000
382 2.4107 0.00000
383 2.4147 0.00000
384 2.4763 0.00000
385 2.5388 0.00000
386 2.5455 0.00000
387 2.5803 0.00000
388 2.8779 0.00000
389 2.8833 0.00000
390 2.8882 0.00000
391 3.4090 0.00000
392 3.4850 0.00000
393 3.5086 0.00000
394 3.5171 0.00000
395 3.5366 0.00000
396 3.6074 0.00000
397 3.9298 0.00000
398 4.3275 0.00000
399 4.3974 0.00000
400 4.5083 0.00000
401 4.5286 0.00000
402 4.5383 0.00000
403 4.5922 0.00000
404 4.8152 0.00000
405 4.9041 0.00000
406 5.2454 0.00000
407 5.3216 0.00000
408 5.3290 0.00000
409 5.3587 0.00000
410 5.3840 0.00000
411 5.4256 0.00000
412 5.4454 0.00000
413 5.5312 0.00000
414 5.6379 0.00000
415 5.7849 0.00000
416 5.8036 0.00000
417 5.8553 0.00000
418 5.8857 0.00000
419 5.9289 0.00000
420 5.9398 0.00000
421 6.0400 0.00000
422 6.2103 0.00000
423 6.3407 0.00000
424 6.3934 0.00000
425 6.4225 0.00000
426 6.4340 0.00000
427 6.4430 0.00000
428 6.4672 0.00000
429 6.4907 0.00000
430 6.6389 0.00000
431 6.7079 0.00000
432 6.7662 0.00000
433 6.8195 0.00000
434 6.8283 0.00000
435 6.8602 0.00000
436 6.8779 0.00000
437 7.0323 0.00000
438 7.1364 0.00000
439 7.1808 0.00000
440 7.2041 0.00000
441 7.2726 0.00000
442 7.2938 0.00000
443 7.3433 0.00000
444 7.3705 0.00000
445 7.3932 0.00000
446 7.4229 0.00000
447 7.4525 0.00000
448 7.5136 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6503 1.00000
2 -21.6540 1.00000
3 -21.2508 1.00000
4 -20.6273 1.00000
5 -12.6857 1.00000
6 -9.7522 1.00000
7 -9.5553 1.00000
8 -9.4643 1.00000
9 -8.8766 1.00000
10 -8.2725 1.00000
11 -8.2625 1.00000
12 -8.2063 1.00000
13 -7.8256 1.00000
14 -7.5589 1.00000
15 -7.3811 1.00000
16 -7.3732 1.00000
17 -7.2543 1.00000
18 -7.1946 1.00000
19 -7.0837 1.00000
20 -7.0473 1.00000
21 -7.0410 1.00000
22 -7.0341 1.00000
23 -7.0248 1.00000
24 -6.8670 1.00000
25 -6.8577 1.00000
26 -6.8040 1.00000
27 -6.7249 1.00000
28 -6.7000 1.00000
29 -6.6838 1.00000
30 -6.6463 1.00000
31 -6.6343 1.00000
32 -6.6099 1.00000
33 -6.5273 1.00000
34 -6.5160 1.00000
35 -6.4717 1.00000
36 -6.4190 1.00000
37 -6.4115 1.00000
38 -6.3873 1.00000
39 -6.3049 1.00000
40 -6.2991 1.00000
41 -6.2927 1.00000
42 -6.2736 1.00000
43 -6.2635 1.00000
44 -6.1635 1.00000
45 -6.1567 1.00000
46 -6.1399 1.00000
47 -6.0954 1.00000
48 -6.0543 1.00000
49 -6.0474 1.00000
50 -5.9880 1.00000
51 -5.9854 1.00000
52 -5.9612 1.00000
53 -5.9559 1.00000
54 -5.9381 1.00000
55 -5.9328 1.00000
56 -5.9160 1.00000
57 -5.9025 1.00000
58 -5.8964 1.00000
59 -5.8914 1.00000
60 -5.8865 1.00000
61 -5.8827 1.00000
62 -5.8818 1.00000
63 -5.8684 1.00000
64 -5.8004 1.00000
65 -5.7964 1.00000
66 -5.7358 1.00000
67 -5.7242 1.00000
68 -5.6862 1.00000
69 -5.6556 1.00000
70 -5.6293 1.00000
71 -5.5933 1.00000
72 -5.5490 1.00000
73 -5.5415 1.00000
74 -5.5340 1.00000
75 -5.5088 1.00000
76 -5.4725 1.00000
77 -5.4668 1.00000
78 -5.3479 1.00000
79 -5.3430 1.00000
80 -5.2443 1.00000
81 -5.2310 1.00000
82 -5.1986 1.00000
83 -5.1668 1.00000
84 -5.1542 1.00000
85 -5.1245 1.00000
86 -5.1086 1.00000
87 -5.0901 1.00000
88 -5.0174 1.00000
89 -5.0120 1.00000
90 -4.9981 1.00000
91 -4.9910 1.00000
92 -4.9640 1.00000
93 -4.9444 1.00000
94 -4.9279 1.00000
95 -4.9168 1.00000
96 -4.8819 1.00000
97 -4.8440 1.00000
98 -4.8239 1.00000
99 -4.7859 1.00000
100 -4.7632 1.00000
101 -4.7238 1.00000
102 -4.7188 1.00000
103 -4.7069 1.00000
104 -4.6896 1.00000
105 -4.6817 1.00000
106 -4.6565 1.00000
107 -4.6424 1.00000
108 -4.5988 1.00000
109 -4.5624 1.00000
110 -4.5539 1.00000
111 -4.5325 1.00000
112 -4.5230 1.00000
113 -4.4994 1.00000
114 -4.4775 1.00000
115 -4.4461 1.00000
116 -4.4229 1.00000
117 -4.3894 1.00000
118 -4.3096 1.00000
119 -4.3060 1.00000
120 -4.3042 1.00000
121 -4.2677 1.00000
122 -4.2603 1.00000
123 -4.2008 1.00000
124 -4.1793 1.00000
125 -4.1157 1.00000
126 -4.1071 1.00000
127 -4.1007 1.00000
128 -4.0977 1.00000
129 -4.0707 1.00000
130 -4.0641 1.00000
131 -4.0136 1.00000
132 -4.0065 1.00000
133 -3.9985 1.00000
134 -3.9953 1.00000
135 -3.9839 1.00000
136 -3.9762 1.00000
137 -3.9408 1.00000
138 -3.9288 1.00000
139 -3.9193 1.00000
140 -3.9044 1.00000
141 -3.8980 1.00000
142 -3.8747 1.00000
143 -3.8717 1.00000
144 -3.8426 1.00000
145 -3.8229 1.00000
146 -3.8084 1.00000
147 -3.7944 1.00000
148 -3.7133 1.00000
149 -3.7054 1.00000
150 -3.6976 1.00000
151 -3.6913 1.00000
152 -3.6812 1.00000
153 -3.6766 1.00000
154 -3.6554 1.00000
155 -3.6163 1.00000
156 -3.6107 1.00000
157 -3.5916 1.00000
158 -3.5704 1.00000
159 -3.5609 1.00000
160 -3.5418 1.00000
161 -3.5283 1.00000
162 -3.4989 1.00000
163 -3.4970 1.00000
164 -3.4894 1.00000
165 -3.4785 1.00000
166 -3.4763 1.00000
167 -3.4667 1.00000
168 -3.4399 1.00000
169 -3.4335 1.00000
170 -3.4254 1.00000
171 -3.3746 1.00000
172 -3.3718 1.00000
173 -3.3555 1.00000
174 -3.3434 1.00000
175 -3.3375 1.00000
176 -3.3255 1.00000
177 -3.3142 1.00000
178 -3.3079 1.00000
179 -3.2922 1.00000
180 -3.2843 1.00000
181 -3.2788 1.00000
182 -3.2311 1.00000
183 -3.2215 1.00000
184 -3.2010 1.00000
185 -3.1849 1.00000
186 -3.1755 1.00000
187 -3.1668 1.00000
188 -3.1569 1.00000
189 -3.1492 1.00000
190 -3.1355 1.00000
191 -3.1291 1.00000
192 -3.1256 1.00000
193 -3.1208 1.00000
194 -3.1025 1.00000
195 -3.0995 1.00000
196 -3.0948 1.00000
197 -3.0777 1.00000
198 -3.0496 1.00000
199 -3.0212 1.00000
200 -2.9445 1.00000
201 -2.9276 1.00000
202 -2.9119 1.00000
203 -2.8560 1.00000
204 -2.8462 1.00000
205 -2.8363 1.00000
206 -2.8268 1.00000
207 -2.8111 1.00000
208 -2.7987 1.00000
209 -2.7304 1.00000
210 -2.7178 1.00000
211 -2.7009 1.00000
212 -2.6959 1.00000
213 -2.6927 1.00000
214 -2.6482 1.00000
215 -2.5876 1.00000
216 -2.5517 1.00000
217 -2.5358 1.00000
218 -2.5336 1.00000
219 -2.5213 1.00000
220 -2.5075 1.00000
221 -2.4454 1.00000
222 -2.3809 1.00000
223 -2.3656 1.00000
224 -2.3619 1.00000
225 -2.3597 1.00000
226 -2.3560 1.00000
227 -2.3523 1.00000
228 -2.3467 1.00000
229 -2.3393 1.00000
230 -2.3322 1.00000
231 -2.3257 1.00000
232 -2.3146 1.00000
233 -2.2884 1.00000
234 -2.2712 1.00000
235 -2.2520 1.00000
236 -2.2476 1.00000
237 -2.2165 1.00000
238 -2.1624 1.00000
239 -2.1588 1.00000
240 -2.1516 1.00000
241 -2.1487 1.00000
242 -2.1066 1.00000
243 -2.0930 1.00000
244 -2.0640 1.00000
245 -2.0169 1.00000
246 -1.9833 1.00000
247 -1.9535 1.00000
248 -1.9444 1.00000
249 -1.9186 1.00000
250 -1.9091 1.00000
251 -1.8852 1.00000
252 -1.8807 1.00000
253 -1.8029 1.00000
254 -1.7987 1.00000
255 -1.7757 1.00000
256 -1.7607 1.00000
257 -1.7028 1.00000
258 -1.6961 1.00000
259 -1.6119 1.00000
260 -1.5961 1.00000
261 -1.5925 1.00000
262 -1.5735 1.00000
263 -1.5709 1.00000
264 -1.5549 1.00000
265 -1.5529 1.00000
266 -1.5042 1.00000
267 -1.4974 1.00000
268 -1.4222 1.00000
269 -1.4039 1.00000
270 -1.3903 1.00000
271 -1.3857 1.00000
272 -1.3784 1.00000
273 -1.3606 1.00000
274 -1.3351 1.00000
275 -1.3278 1.00000
276 -1.3096 1.00000
277 -1.3018 1.00000
278 -1.2972 1.00000
279 -1.2907 1.00000
280 -1.2848 1.00000
281 -1.2632 1.00000
282 -1.2520 1.00000
283 -1.2435 1.00000
284 -1.2192 1.00000
285 -1.1970 1.00000
286 -1.1866 1.00000
287 -1.1728 1.00000
288 -1.1468 1.00000
289 -1.1280 1.00000
290 -1.0921 1.00000
291 -1.0896 1.00000
292 -1.0480 1.00000
293 -1.0355 1.00000
294 -1.0291 1.00000
295 -1.0264 1.00000
296 -1.0155 1.00000
297 -0.9815 1.00000
298 -0.8734 1.00000
299 -0.8627 1.00000
300 -0.8295 1.00000
301 -0.8222 1.00000
302 -0.8098 1.00000
303 -0.8040 1.00000
304 -0.7842 1.00000
305 -0.7607 1.00000
306 -0.7395 1.00000
307 -0.7056 1.00000
308 -0.6918 1.00000
309 -0.6766 1.00000
310 -0.6401 1.00000
311 -0.6253 1.00000
312 -0.6221 1.00000
313 -0.6096 1.00000
314 -0.5745 1.00000
315 -0.5605 1.00000
316 -0.5562 1.00000
317 -0.5176 1.00000
318 -0.5105 1.00000
319 -0.4975 1.00000
320 -0.4891 1.00000
321 -0.4464 1.00000
322 -0.4369 1.00000
323 -0.4088 1.00000
324 -0.3983 1.00000
325 -0.3816 1.00000
326 -0.3752 1.00000
327 -0.3722 1.00000
328 -0.3606 1.00001
329 -0.3571 1.00001
330 -0.3310 1.00027
331 -0.3258 1.00045
332 -0.3129 1.00149
333 -0.3101 1.00189
334 -0.3024 1.00350
335 -0.2929 1.00696
336 -0.2477 1.03420
337 -0.2094 0.79273
338 -0.1864 0.42625
339 -0.1799 0.32157
340 -0.1644 0.11537
341 -0.1287 -0.03542
342 -0.1217 -0.03245
343 -0.1139 -0.02598
344 -0.1104 -0.02273
345 -0.1074 -0.01996
346 -0.0993 -0.01335
347 -0.0800 -0.00377
348 -0.0770 -0.00299
349 0.0439 -0.00000
350 0.0769 -0.00000
351 0.0800 -0.00000
352 0.1111 -0.00000
353 0.1201 -0.00000
354 0.1400 -0.00000
355 0.1530 -0.00000
356 0.1558 -0.00000
357 0.3683 -0.00000
358 0.4619 -0.00000
359 0.4810 -0.00000
360 0.4827 -0.00000
361 0.5825 -0.00000
362 0.6253 -0.00000
363 0.6611 -0.00000
364 0.6668 -0.00000
365 0.7601 -0.00000
366 1.2987 0.00000
367 1.4122 0.00000
368 1.4204 0.00000
369 1.5141 0.00000
370 1.5859 0.00000
371 1.6891 0.00000
372 1.7230 0.00000
373 1.7881 0.00000
374 1.7902 0.00000
375 1.8895 0.00000
376 1.9931 0.00000
377 2.1118 0.00000
378 2.1236 0.00000
379 2.2896 0.00000
380 2.3032 0.00000
381 2.7393 0.00000
382 2.7718 0.00000
383 2.7940 0.00000
384 2.8420 0.00000
385 3.0009 0.00000
386 3.0644 0.00000
387 3.3274 0.00000
388 3.3343 0.00000
389 3.3506 0.00000
390 3.3899 0.00000
391 3.7024 0.00000
392 3.7958 0.00000
393 3.9121 0.00000
394 3.9837 0.00000
395 4.0365 0.00000
396 4.1032 0.00000
397 4.1372 0.00000
398 4.1821 0.00000
399 4.2599 0.00000
400 4.2880 0.00000
401 4.6998 0.00000
402 4.9510 0.00000
403 5.0642 0.00000
404 5.0702 0.00000
405 5.2241 0.00000
406 5.2564 0.00000
407 5.3470 0.00000
408 5.4066 0.00000
409 5.4230 0.00000
410 5.4796 0.00000
411 5.5082 0.00000
412 5.5607 0.00000
413 5.5956 0.00000
414 5.7471 0.00000
415 5.7743 0.00000
416 5.8340 0.00000
417 5.8843 0.00000
418 5.9378 0.00000
419 5.9574 0.00000
420 5.9914 0.00000
421 5.9975 0.00000
422 6.0006 0.00000
423 6.0115 0.00000
424 6.0457 0.00000
425 6.0791 0.00000
426 6.1202 0.00000
427 6.1558 0.00000
428 6.3256 0.00000
429 6.4248 0.00000
430 6.4528 0.00000
431 6.4892 0.00000
432 6.5503 0.00000
433 6.6445 0.00000
434 6.7320 0.00000
435 6.7399 0.00000
436 6.7790 0.00000
437 6.8087 0.00000
438 6.8365 0.00000
439 6.8452 0.00000
440 6.8710 0.00000
441 6.9487 0.00000
442 6.9794 0.00000
443 7.0138 0.00000
444 7.0353 0.00000
445 7.0764 0.00000
446 7.1460 0.00000
447 7.2051 0.00000
448 7.2829 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6502 1.00000
2 -21.6540 1.00000
3 -21.2508 1.00000
4 -20.6273 1.00000
5 -12.6856 1.00000
6 -9.7518 1.00000
7 -9.5561 1.00000
8 -9.4641 1.00000
9 -8.8762 1.00000
10 -8.2710 1.00000
11 -8.2636 1.00000
12 -8.2072 1.00000
13 -7.8267 1.00000
14 -7.5527 1.00000
15 -7.3822 1.00000
16 -7.3730 1.00000
17 -7.2539 1.00000
18 -7.2104 1.00000
19 -7.0839 1.00000
20 -7.0461 1.00000
21 -7.0411 1.00000
22 -7.0304 1.00000
23 -7.0181 1.00000
24 -6.8631 1.00000
25 -6.8563 1.00000
26 -6.8048 1.00000
27 -6.7193 1.00000
28 -6.6993 1.00000
29 -6.6826 1.00000
30 -6.6479 1.00000
31 -6.6333 1.00000
32 -6.6236 1.00000
33 -6.5253 1.00000
34 -6.5118 1.00000
35 -6.4686 1.00000
36 -6.4173 1.00000
37 -6.4146 1.00000
38 -6.3861 1.00000
39 -6.3113 1.00000
40 -6.2967 1.00000
41 -6.2916 1.00000
42 -6.2711 1.00000
43 -6.2624 1.00000
44 -6.1595 1.00000
45 -6.1546 1.00000
46 -6.1431 1.00000
47 -6.1054 1.00000
48 -6.0549 1.00000
49 -6.0511 1.00000
50 -5.9926 1.00000
51 -5.9872 1.00000
52 -5.9613 1.00000
53 -5.9576 1.00000
54 -5.9384 1.00000
55 -5.9281 1.00000
56 -5.9165 1.00000
57 -5.9061 1.00000
58 -5.8954 1.00000
59 -5.8919 1.00000
60 -5.8866 1.00000
61 -5.8845 1.00000
62 -5.8790 1.00000
63 -5.8753 1.00000
64 -5.8002 1.00000
65 -5.7952 1.00000
66 -5.7341 1.00000
67 -5.7239 1.00000
68 -5.6819 1.00000
69 -5.6581 1.00000
70 -5.6285 1.00000
71 -5.5877 1.00000
72 -5.5475 1.00000
73 -5.5426 1.00000
74 -5.5350 1.00000
75 -5.5048 1.00000
76 -5.4699 1.00000
77 -5.4683 1.00000
78 -5.3498 1.00000
79 -5.3449 1.00000
80 -5.2331 1.00000
81 -5.2301 1.00000
82 -5.1984 1.00000
83 -5.1671 1.00000
84 -5.1509 1.00000
85 -5.1227 1.00000
86 -5.1099 1.00000
87 -5.0949 1.00000
88 -5.0216 1.00000
89 -5.0144 1.00000
90 -4.9923 1.00000
91 -4.9879 1.00000
92 -4.9576 1.00000
93 -4.9465 1.00000
94 -4.9302 1.00000
95 -4.9196 1.00000
96 -4.8923 1.00000
97 -4.8303 1.00000
98 -4.8217 1.00000
99 -4.7838 1.00000
100 -4.7602 1.00000
101 -4.7428 1.00000
102 -4.7217 1.00000
103 -4.7099 1.00000
104 -4.6884 1.00000
105 -4.6806 1.00000
106 -4.6601 1.00000
107 -4.6401 1.00000
108 -4.5904 1.00000
109 -4.5646 1.00000
110 -4.5543 1.00000
111 -4.5323 1.00000
112 -4.5121 1.00000
113 -4.4949 1.00000
114 -4.4926 1.00000
115 -4.4453 1.00000
116 -4.4314 1.00000
117 -4.3996 1.00000
118 -4.3111 1.00000
119 -4.3050 1.00000
120 -4.2935 1.00000
121 -4.2700 1.00000
122 -4.2509 1.00000
123 -4.1945 1.00000
124 -4.1904 1.00000
125 -4.1171 1.00000
126 -4.1092 1.00000
127 -4.1047 1.00000
128 -4.0961 1.00000
129 -4.0731 1.00000
130 -4.0578 1.00000
131 -4.0201 1.00000
132 -4.0048 1.00000
133 -3.9978 1.00000
134 -3.9957 1.00000
135 -3.9836 1.00000
136 -3.9740 1.00000
137 -3.9469 1.00000
138 -3.9315 1.00000
139 -3.9207 1.00000
140 -3.8964 1.00000
141 -3.8937 1.00000
142 -3.8723 1.00000
143 -3.8689 1.00000
144 -3.8485 1.00000
145 -3.8308 1.00000
146 -3.8079 1.00000
147 -3.7793 1.00000
148 -3.7161 1.00000
149 -3.7072 1.00000
150 -3.6956 1.00000
151 -3.6926 1.00000
152 -3.6810 1.00000
153 -3.6794 1.00000
154 -3.6545 1.00000
155 -3.6215 1.00000
156 -3.6099 1.00000
157 -3.5911 1.00000
158 -3.5677 1.00000
159 -3.5606 1.00000
160 -3.5416 1.00000
161 -3.5311 1.00000
162 -3.4990 1.00000
163 -3.4925 1.00000
164 -3.4866 1.00000
165 -3.4786 1.00000
166 -3.4725 1.00000
167 -3.4647 1.00000
168 -3.4368 1.00000
169 -3.4274 1.00000
170 -3.4221 1.00000
171 -3.3741 1.00000
172 -3.3711 1.00000
173 -3.3533 1.00000
174 -3.3415 1.00000
175 -3.3344 1.00000
176 -3.3286 1.00000
177 -3.3088 1.00000
178 -3.3029 1.00000
179 -3.2905 1.00000
180 -3.2833 1.00000
181 -3.2794 1.00000
182 -3.2341 1.00000
183 -3.2196 1.00000
184 -3.2001 1.00000
185 -3.1837 1.00000
186 -3.1822 1.00000
187 -3.1669 1.00000
188 -3.1556 1.00000
189 -3.1492 1.00000
190 -3.1368 1.00000
191 -3.1333 1.00000
192 -3.1288 1.00000
193 -3.1261 1.00000
194 -3.1072 1.00000
195 -3.1018 1.00000
196 -3.0906 1.00000
197 -3.0809 1.00000
198 -3.0500 1.00000
199 -3.0225 1.00000
200 -2.9495 1.00000
201 -2.9233 1.00000
202 -2.9133 1.00000
203 -2.8598 1.00000
204 -2.8405 1.00000
205 -2.8365 1.00000
206 -2.8206 1.00000
207 -2.8130 1.00000
208 -2.7941 1.00000
209 -2.7246 1.00000
210 -2.7197 1.00000
211 -2.7117 1.00000
212 -2.6983 1.00000
213 -2.6898 1.00000
214 -2.6582 1.00000
215 -2.5746 1.00000
216 -2.5511 1.00000
217 -2.5371 1.00000
218 -2.5341 1.00000
219 -2.5210 1.00000
220 -2.5006 1.00000
221 -2.4711 1.00000
222 -2.3772 1.00000
223 -2.3735 1.00000
224 -2.3659 1.00000
225 -2.3602 1.00000
226 -2.3572 1.00000
227 -2.3524 1.00000
228 -2.3453 1.00000
229 -2.3374 1.00000
230 -2.3291 1.00000
231 -2.3192 1.00000
232 -2.3108 1.00000
233 -2.2876 1.00000
234 -2.2658 1.00000
235 -2.2575 1.00000
236 -2.2476 1.00000
237 -2.2300 1.00000
238 -2.1621 1.00000
239 -2.1602 1.00000
240 -2.1484 1.00000
241 -2.1444 1.00000
242 -2.1062 1.00000
243 -2.0903 1.00000
244 -2.0756 1.00000
245 -2.0011 1.00000
246 -1.9808 1.00000
247 -1.9530 1.00000
248 -1.9457 1.00000
249 -1.9220 1.00000
250 -1.9091 1.00000
251 -1.8890 1.00000
252 -1.8821 1.00000
253 -1.8041 1.00000
254 -1.7995 1.00000
255 -1.7720 1.00000
256 -1.7666 1.00000
257 -1.7020 1.00000
258 -1.6965 1.00000
259 -1.6139 1.00000
260 -1.5971 1.00000
261 -1.5871 1.00000
262 -1.5716 1.00000
263 -1.5683 1.00000
264 -1.5560 1.00000
265 -1.5536 1.00000
266 -1.5029 1.00000
267 -1.4923 1.00000
268 -1.4175 1.00000
269 -1.4103 1.00000
270 -1.3904 1.00000
271 -1.3869 1.00000
272 -1.3789 1.00000
273 -1.3555 1.00000
274 -1.3372 1.00000
275 -1.3338 1.00000
276 -1.3065 1.00000
277 -1.3022 1.00000
278 -1.2959 1.00000
279 -1.2914 1.00000
280 -1.2837 1.00000
281 -1.2612 1.00000
282 -1.2530 1.00000
283 -1.2403 1.00000
284 -1.2198 1.00000
285 -1.1944 1.00000
286 -1.1883 1.00000
287 -1.1740 1.00000
288 -1.1472 1.00000
289 -1.1339 1.00000
290 -1.0932 1.00000
291 -1.0899 1.00000
292 -1.0514 1.00000
293 -1.0370 1.00000
294 -1.0281 1.00000
295 -1.0241 1.00000
296 -1.0166 1.00000
297 -0.9776 1.00000
298 -0.8734 1.00000
299 -0.8622 1.00000
300 -0.8361 1.00000
301 -0.8236 1.00000
302 -0.8099 1.00000
303 -0.8044 1.00000
304 -0.7684 1.00000
305 -0.7610 1.00000
306 -0.7442 1.00000
307 -0.7058 1.00000
308 -0.6909 1.00000
309 -0.6770 1.00000
310 -0.6391 1.00000
311 -0.6277 1.00000
312 -0.6229 1.00000
313 -0.6046 1.00000
314 -0.5736 1.00000
315 -0.5598 1.00000
316 -0.5573 1.00000
317 -0.5215 1.00000
318 -0.5038 1.00000
319 -0.5009 1.00000
320 -0.4849 1.00000
321 -0.4455 1.00000
322 -0.4355 1.00000
323 -0.4130 1.00000
324 -0.3954 1.00000
325 -0.3805 1.00000
326 -0.3785 1.00000
327 -0.3707 1.00000
328 -0.3613 1.00001
329 -0.3542 1.00002
330 -0.3326 1.00023
331 -0.3240 1.00054
332 -0.3146 1.00129
333 -0.3121 1.00159
334 -0.3050 1.00286
335 -0.2961 1.00559
336 -0.2536 1.03530
337 -0.2136 0.84576
338 -0.1901 0.48931
339 -0.1820 0.35438
340 -0.1651 0.12249
341 -0.1270 -0.03511
342 -0.1213 -0.03219
343 -0.1167 -0.02846
344 -0.1122 -0.02441
345 -0.1086 -0.02105
346 -0.1030 -0.01618
347 -0.0786 -0.00339
348 -0.0778 -0.00317
349 0.0460 -0.00000
350 0.0779 -0.00000
351 0.0817 -0.00000
352 0.1117 -0.00000
353 0.1274 -0.00000
354 0.1426 -0.00000
355 0.1539 -0.00000
356 0.1581 -0.00000
357 0.3645 -0.00000
358 0.4651 -0.00000
359 0.4816 -0.00000
360 0.4828 -0.00000
361 0.5798 -0.00000
362 0.6226 -0.00000
363 0.6586 -0.00000
364 0.6712 -0.00000
365 0.7647 -0.00000
366 1.3029 0.00000
367 1.4124 0.00000
368 1.4209 0.00000
369 1.5088 0.00000
370 1.5895 0.00000
371 1.6849 0.00000
372 1.7407 0.00000
373 1.7886 0.00000
374 1.7897 0.00000
375 1.8895 0.00000
376 1.9857 0.00000
377 2.1114 0.00000
378 2.1206 0.00000
379 2.2901 0.00000
380 2.3023 0.00000
381 2.7451 0.00000
382 2.7719 0.00000
383 2.7977 0.00000
384 2.8216 0.00000
385 3.0005 0.00000
386 3.1081 0.00000
387 3.3090 0.00000
388 3.3360 0.00000
389 3.3399 0.00000
390 3.3955 0.00000
391 3.7049 0.00000
392 3.7705 0.00000
393 3.9175 0.00000
394 3.9885 0.00000
395 4.0228 0.00000
396 4.0920 0.00000
397 4.1363 0.00000
398 4.2040 0.00000
399 4.2554 0.00000
400 4.2928 0.00000
401 4.7344 0.00000
402 4.8834 0.00000
403 5.0626 0.00000
404 5.0693 0.00000
405 5.2146 0.00000
406 5.2872 0.00000
407 5.3607 0.00000
408 5.4106 0.00000
409 5.4387 0.00000
410 5.4830 0.00000
411 5.4973 0.00000
412 5.5511 0.00000
413 5.6158 0.00000
414 5.7417 0.00000
415 5.7640 0.00000
416 5.8404 0.00000
417 5.8953 0.00000
418 5.9304 0.00000
419 5.9542 0.00000
420 5.9785 0.00000
421 5.9918 0.00000
422 6.0049 0.00000
423 6.0115 0.00000
424 6.0269 0.00000
425 6.0595 0.00000
426 6.1235 0.00000
427 6.1910 0.00000
428 6.3410 0.00000
429 6.4130 0.00000
430 6.4404 0.00000
431 6.4602 0.00000
432 6.5872 0.00000
433 6.6542 0.00000
434 6.6823 0.00000
435 6.7441 0.00000
436 6.7785 0.00000
437 6.8033 0.00000
438 6.8242 0.00000
439 6.8792 0.00000
440 6.9209 0.00000
441 6.9571 0.00000
442 6.9736 0.00000
443 6.9993 0.00000
444 7.0357 0.00000
445 7.0717 0.00000
446 7.1573 0.00000
447 7.2297 0.00000
448 7.3034 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6502 1.00000
2 -21.6540 1.00000
3 -21.2508 1.00000
4 -20.6274 1.00000
5 -12.6857 1.00000
6 -9.7528 1.00000
7 -9.5552 1.00000
8 -9.4640 1.00000
9 -8.8767 1.00000
10 -8.2681 1.00000
11 -8.2649 1.00000
12 -8.2079 1.00000
13 -7.8281 1.00000
14 -7.5485 1.00000
15 -7.3805 1.00000
16 -7.3722 1.00000
17 -7.2542 1.00000
18 -7.2094 1.00000
19 -7.0853 1.00000
20 -7.0484 1.00000
21 -7.0422 1.00000
22 -7.0391 1.00000
23 -7.0181 1.00000
24 -6.8674 1.00000
25 -6.8554 1.00000
26 -6.8021 1.00000
27 -6.7225 1.00000
28 -6.7011 1.00000
29 -6.6794 1.00000
30 -6.6476 1.00000
31 -6.6327 1.00000
32 -6.6104 1.00000
33 -6.5280 1.00000
34 -6.5138 1.00000
35 -6.4747 1.00000
36 -6.4177 1.00000
37 -6.4113 1.00000
38 -6.3901 1.00000
39 -6.3065 1.00000
40 -6.2994 1.00000
41 -6.2932 1.00000
42 -6.2753 1.00000
43 -6.2638 1.00000
44 -6.1622 1.00000
45 -6.1573 1.00000
46 -6.1434 1.00000
47 -6.1023 1.00000
48 -6.0536 1.00000
49 -6.0444 1.00000
50 -5.9861 1.00000
51 -5.9823 1.00000
52 -5.9603 1.00000
53 -5.9538 1.00000
54 -5.9364 1.00000
55 -5.9295 1.00000
56 -5.9138 1.00000
57 -5.9094 1.00000
58 -5.8968 1.00000
59 -5.8928 1.00000
60 -5.8850 1.00000
61 -5.8813 1.00000
62 -5.8799 1.00000
63 -5.8709 1.00000
64 -5.8000 1.00000
65 -5.7945 1.00000
66 -5.7328 1.00000
67 -5.7251 1.00000
68 -5.6738 1.00000
69 -5.6627 1.00000
70 -5.6255 1.00000
71 -5.5926 1.00000
72 -5.5457 1.00000
73 -5.5412 1.00000
74 -5.5324 1.00000
75 -5.5136 1.00000
76 -5.4746 1.00000
77 -5.4693 1.00000
78 -5.3446 1.00000
79 -5.3433 1.00000
80 -5.2529 1.00000
81 -5.2289 1.00000
82 -5.1792 1.00000
83 -5.1665 1.00000
84 -5.1603 1.00000
85 -5.1233 1.00000
86 -5.1077 1.00000
87 -5.0925 1.00000
88 -5.0214 1.00000
89 -5.0101 1.00000
90 -4.9957 1.00000
91 -4.9913 1.00000
92 -4.9625 1.00000
93 -4.9475 1.00000
94 -4.9243 1.00000
95 -4.9179 1.00000
96 -4.8935 1.00000
97 -4.8312 1.00000
98 -4.8261 1.00000
99 -4.7873 1.00000
100 -4.7641 1.00000
101 -4.7463 1.00000
102 -4.7193 1.00000
103 -4.7072 1.00000
104 -4.6849 1.00000
105 -4.6814 1.00000
106 -4.6673 1.00000
107 -4.6436 1.00000
108 -4.5843 1.00000
109 -4.5635 1.00000
110 -4.5542 1.00000
111 -4.5334 1.00000
112 -4.5075 1.00000
113 -4.4977 1.00000
114 -4.4855 1.00000
115 -4.4469 1.00000
116 -4.4317 1.00000
117 -4.4018 1.00000
118 -4.3149 1.00000
119 -4.3083 1.00000
120 -4.2954 1.00000
121 -4.2641 1.00000
122 -4.2511 1.00000
123 -4.1893 1.00000
124 -4.1789 1.00000
125 -4.1211 1.00000
126 -4.1095 1.00000
127 -4.0975 1.00000
128 -4.0904 1.00000
129 -4.0745 1.00000
130 -4.0664 1.00000
131 -4.0136 1.00000
132 -3.9978 1.00000
133 -3.9960 1.00000
134 -3.9923 1.00000
135 -3.9844 1.00000
136 -3.9610 1.00000
137 -3.9374 1.00000
138 -3.9345 1.00000
139 -3.9197 1.00000
140 -3.9054 1.00000
141 -3.8983 1.00000
142 -3.8788 1.00000
143 -3.8732 1.00000
144 -3.8456 1.00000
145 -3.8290 1.00000
146 -3.8134 1.00000
147 -3.7895 1.00000
148 -3.7124 1.00000
149 -3.7058 1.00000
150 -3.6931 1.00000
151 -3.6903 1.00000
152 -3.6828 1.00000
153 -3.6791 1.00000
154 -3.6550 1.00000
155 -3.6119 1.00000
156 -3.6089 1.00000
157 -3.5915 1.00000
158 -3.5737 1.00000
159 -3.5701 1.00000
160 -3.5385 1.00000
161 -3.5329 1.00000
162 -3.5033 1.00000
163 -3.4972 1.00000
164 -3.4938 1.00000
165 -3.4865 1.00000
166 -3.4814 1.00000
167 -3.4693 1.00000
168 -3.4510 1.00000
169 -3.4462 1.00000
170 -3.4282 1.00000
171 -3.3774 1.00000
172 -3.3737 1.00000
173 -3.3557 1.00000
174 -3.3513 1.00000
175 -3.3363 1.00000
176 -3.3319 1.00000
177 -3.3198 1.00000
178 -3.3134 1.00000
179 -3.2959 1.00000
180 -3.2862 1.00000
181 -3.2812 1.00000
182 -3.2290 1.00000
183 -3.2198 1.00000
184 -3.2064 1.00000
185 -3.1807 1.00000
186 -3.1725 1.00000
187 -3.1661 1.00000
188 -3.1569 1.00000
189 -3.1355 1.00000
190 -3.1326 1.00000
191 -3.1284 1.00000
192 -3.1115 1.00000
193 -3.1058 1.00000
194 -3.1007 1.00000
195 -3.0971 1.00000
196 -3.0900 1.00000
197 -3.0719 1.00000
198 -3.0396 1.00000
199 -3.0205 1.00000
200 -2.9424 1.00000
201 -2.9240 1.00000
202 -2.9172 1.00000
203 -2.8529 1.00000
204 -2.8477 1.00000
205 -2.8320 1.00000
206 -2.8211 1.00000
207 -2.8120 1.00000
208 -2.7911 1.00000
209 -2.7232 1.00000
210 -2.7156 1.00000
211 -2.7102 1.00000
212 -2.6990 1.00000
213 -2.6921 1.00000
214 -2.6872 1.00000
215 -2.5805 1.00000
216 -2.5471 1.00000
217 -2.5405 1.00000
218 -2.5337 1.00000
219 -2.5085 1.00000
220 -2.4958 1.00000
221 -2.4678 1.00000
222 -2.3769 1.00000
223 -2.3704 1.00000
224 -2.3642 1.00000
225 -2.3597 1.00000
226 -2.3573 1.00000
227 -2.3523 1.00000
228 -2.3450 1.00000
229 -2.3388 1.00000
230 -2.3339 1.00000
231 -2.3254 1.00000
232 -2.3158 1.00000
233 -2.2890 1.00000
234 -2.2548 1.00000
235 -2.2529 1.00000
236 -2.2408 1.00000
237 -2.2291 1.00000
238 -2.1671 1.00000
239 -2.1596 1.00000
240 -2.1539 1.00000
241 -2.1440 1.00000
242 -2.1094 1.00000
243 -2.0874 1.00000
244 -2.0638 1.00000
245 -2.0123 1.00000
246 -1.9850 1.00000
247 -1.9510 1.00000
248 -1.9484 1.00000
249 -1.9072 1.00000
250 -1.9013 1.00000
251 -1.8973 1.00000
252 -1.8768 1.00000
253 -1.8026 1.00000
254 -1.7983 1.00000
255 -1.7723 1.00000
256 -1.7626 1.00000
257 -1.7008 1.00000
258 -1.6958 1.00000
259 -1.6105 1.00000
260 -1.6034 1.00000
261 -1.5968 1.00000
262 -1.5763 1.00000
263 -1.5710 1.00000
264 -1.5540 1.00000
265 -1.5505 1.00000
266 -1.5038 1.00000
267 -1.4916 1.00000
268 -1.4160 1.00000
269 -1.4080 1.00000
270 -1.3936 1.00000
271 -1.3858 1.00000
272 -1.3818 1.00000
273 -1.3700 1.00000
274 -1.3336 1.00000
275 -1.3288 1.00000
276 -1.3123 1.00000
277 -1.3025 1.00000
278 -1.2984 1.00000
279 -1.2888 1.00000
280 -1.2849 1.00000
281 -1.2671 1.00000
282 -1.2480 1.00000
283 -1.2407 1.00000
284 -1.2177 1.00000
285 -1.1938 1.00000
286 -1.1846 1.00000
287 -1.1735 1.00000
288 -1.1486 1.00000
289 -1.1205 1.00000
290 -1.0923 1.00000
291 -1.0888 1.00000
292 -1.0497 1.00000
293 -1.0369 1.00000
294 -1.0287 1.00000
295 -1.0246 1.00000
296 -1.0154 1.00000
297 -0.9828 1.00000
298 -0.8728 1.00000
299 -0.8610 1.00000
300 -0.8329 1.00000
301 -0.8255 1.00000
302 -0.8141 1.00000
303 -0.8090 1.00000
304 -0.7829 1.00000
305 -0.7638 1.00000
306 -0.7408 1.00000
307 -0.7056 1.00000
308 -0.6917 1.00000
309 -0.6746 1.00000
310 -0.6470 1.00000
311 -0.6253 1.00000
312 -0.6242 1.00000
313 -0.6026 1.00000
314 -0.5741 1.00000
315 -0.5612 1.00000
316 -0.5548 1.00000
317 -0.5151 1.00000
318 -0.5081 1.00000
319 -0.5009 1.00000
320 -0.4876 1.00000
321 -0.4467 1.00000
322 -0.4375 1.00000
323 -0.4067 1.00000
324 -0.4036 1.00000
325 -0.3857 1.00000
326 -0.3810 1.00000
327 -0.3753 1.00000
328 -0.3591 1.00001
329 -0.3566 1.00001
330 -0.3298 1.00030
331 -0.3249 1.00049
332 -0.3127 1.00152
333 -0.3108 1.00178
334 -0.2953 1.00590
335 -0.2934 1.00673
336 -0.2396 1.02262
337 -0.1997 0.64939
338 -0.1828 0.36664
339 -0.1717 0.20157
340 -0.1600 0.07335
341 -0.1244 -0.03407
342 -0.1169 -0.02868
343 -0.1111 -0.02339
344 -0.1097 -0.02209
345 -0.1052 -0.01806
346 -0.0975 -0.01209
347 -0.0789 -0.00345
348 -0.0771 -0.00299
349 0.0499 -0.00000
350 0.0752 -0.00000
351 0.0780 -0.00000
352 0.1040 -0.00000
353 0.1201 -0.00000
354 0.1347 -0.00000
355 0.1510 -0.00000
356 0.1542 -0.00000
357 0.3676 -0.00000
358 0.4659 -0.00000
359 0.4798 -0.00000
360 0.4824 -0.00000
361 0.5650 -0.00000
362 0.6272 -0.00000
363 0.6575 -0.00000
364 0.6687 -0.00000
365 0.7666 -0.00000
366 1.2966 0.00000
367 1.4168 0.00000
368 1.4260 0.00000
369 1.5064 0.00000
370 1.5735 0.00000
371 1.6798 0.00000
372 1.7428 0.00000
373 1.7874 0.00000
374 1.7916 0.00000
375 1.8853 0.00000
376 2.0024 0.00000
377 2.1098 0.00000
378 2.1197 0.00000
379 2.2895 0.00000
380 2.3034 0.00000
381 2.7295 0.00000
382 2.7751 0.00000
383 2.7960 0.00000
384 2.8393 0.00000
385 2.9904 0.00000
386 3.0791 0.00000
387 3.3342 0.00000
388 3.3360 0.00000
389 3.3545 0.00000
390 3.3831 0.00000
391 3.6616 0.00000
392 3.8311 0.00000
393 3.9367 0.00000
394 3.9857 0.00000
395 3.9986 0.00000
396 4.0936 0.00000
397 4.1208 0.00000
398 4.1424 0.00000
399 4.2648 0.00000
400 4.2954 0.00000
401 4.7810 0.00000
402 4.8975 0.00000
403 5.0639 0.00000
404 5.0705 0.00000
405 5.2423 0.00000
406 5.2673 0.00000
407 5.3543 0.00000
408 5.3989 0.00000
409 5.4312 0.00000
410 5.4656 0.00000
411 5.4965 0.00000
412 5.5271 0.00000
413 5.6399 0.00000
414 5.7474 0.00000
415 5.7786 0.00000
416 5.8300 0.00000
417 5.8921 0.00000
418 5.9306 0.00000
419 5.9517 0.00000
420 5.9805 0.00000
421 5.9976 0.00000
422 6.0054 0.00000
423 6.0217 0.00000
424 6.0311 0.00000
425 6.0917 0.00000
426 6.1139 0.00000
427 6.1533 0.00000
428 6.3211 0.00000
429 6.4412 0.00000
430 6.4541 0.00000
431 6.4813 0.00000
432 6.5756 0.00000
433 6.6398 0.00000
434 6.7271 0.00000
435 6.7415 0.00000
436 6.7850 0.00000
437 6.7950 0.00000
438 6.8285 0.00000
439 6.8604 0.00000
440 6.9075 0.00000
441 6.9379 0.00000
442 6.9820 0.00000
443 6.9873 0.00000
444 7.0265 0.00000
445 7.0846 0.00000
446 7.1270 0.00000
447 7.2062 0.00000
448 7.2713 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6503 1.00000
2 -21.6541 1.00000
3 -21.2509 1.00000
4 -20.6274 1.00000
5 -12.6857 1.00000
6 -9.7520 1.00000
7 -9.4647 1.00000
8 -9.0979 1.00000
9 -9.0904 1.00000
10 -9.0850 1.00000
11 -7.8994 1.00000
12 -7.7584 1.00000
13 -7.7432 1.00000
14 -7.6833 1.00000
15 -7.4029 1.00000
16 -7.3907 1.00000
17 -7.3874 1.00000
18 -7.1969 1.00000
19 -6.9420 1.00000
20 -6.9215 1.00000
21 -6.9192 1.00000
22 -6.9175 1.00000
23 -6.9128 1.00000
24 -6.9080 1.00000
25 -6.7657 1.00000
26 -6.6418 1.00000
27 -6.6340 1.00000
28 -6.6196 1.00000
29 -6.6149 1.00000
30 -6.6090 1.00000
31 -6.5798 1.00000
32 -6.5579 1.00000
33 -6.5559 1.00000
34 -6.5517 1.00000
35 -6.5490 1.00000
36 -6.5435 1.00000
37 -6.5185 1.00000
38 -6.4109 1.00000
39 -6.4082 1.00000
40 -6.4035 1.00000
41 -6.4016 1.00000
42 -6.3988 1.00000
43 -6.3675 1.00000
44 -6.3537 1.00000
45 -6.3502 1.00000
46 -6.3116 1.00000
47 -6.1172 1.00000
48 -6.1093 1.00000
49 -6.1067 1.00000
50 -6.1021 1.00000
51 -6.0997 1.00000
52 -6.0976 1.00000
53 -5.9868 1.00000
54 -5.9833 1.00000
55 -5.9757 1.00000
56 -5.9200 1.00000
57 -5.9153 1.00000
58 -5.9081 1.00000
59 -5.9064 1.00000
60 -5.9047 1.00000
61 -5.8874 1.00000
62 -5.6754 1.00000
63 -5.6309 1.00000
64 -5.6255 1.00000
65 -5.6105 1.00000
66 -5.6069 1.00000
67 -5.6053 1.00000
68 -5.6029 1.00000
69 -5.5999 1.00000
70 -5.5964 1.00000
71 -5.5890 1.00000
72 -5.5641 1.00000
73 -5.5610 1.00000
74 -5.5343 1.00000
75 -5.4702 1.00000
76 -5.4667 1.00000
77 -5.4611 1.00000
78 -5.4604 1.00000
79 -5.4578 1.00000
80 -5.4551 1.00000
81 -5.3470 1.00000
82 -5.3387 1.00000
83 -5.3318 1.00000
84 -5.1883 1.00000
85 -5.1277 1.00000
86 -5.1142 1.00000
87 -5.0970 1.00000
88 -5.0325 1.00000
89 -4.9902 1.00000
90 -4.9864 1.00000
91 -4.9836 1.00000
92 -4.9801 1.00000
93 -4.9775 1.00000
94 -4.9686 1.00000
95 -4.9594 1.00000
96 -4.9556 1.00000
97 -4.9465 1.00000
98 -4.9411 1.00000
99 -4.8536 1.00000
100 -4.8394 1.00000
101 -4.8372 1.00000
102 -4.7596 1.00000
103 -4.6942 1.00000
104 -4.6550 1.00000
105 -4.6485 1.00000
106 -4.6436 1.00000
107 -4.6381 1.00000
108 -4.6276 1.00000
109 -4.6192 1.00000
110 -4.5625 1.00000
111 -4.4936 1.00000
112 -4.4905 1.00000
113 -4.4513 1.00000
114 -4.3658 1.00000
115 -4.3633 1.00000
116 -4.3516 1.00000
117 -4.2701 1.00000
118 -4.2683 1.00000
119 -4.2646 1.00000
120 -4.2607 1.00000
121 -4.2586 1.00000
122 -4.2564 1.00000
123 -4.2516 1.00000
124 -4.2491 1.00000
125 -4.2449 1.00000
126 -4.2391 1.00000
127 -4.2364 1.00000
128 -4.2195 1.00000
129 -4.0194 1.00000
130 -3.9821 1.00000
131 -3.9715 1.00000
132 -3.9654 1.00000
133 -3.9393 1.00000
134 -3.9351 1.00000
135 -3.9306 1.00000
136 -3.9278 1.00000
137 -3.9205 1.00000
138 -3.9082 1.00000
139 -3.8831 1.00000
140 -3.8663 1.00000
141 -3.8214 1.00000
142 -3.8035 1.00000
143 -3.7981 1.00000
144 -3.7844 1.00000
145 -3.7824 1.00000
146 -3.7776 1.00000
147 -3.7679 1.00000
148 -3.6961 1.00000
149 -3.6948 1.00000
150 -3.6898 1.00000
151 -3.6863 1.00000
152 -3.6820 1.00000
153 -3.6814 1.00000
154 -3.6721 1.00000
155 -3.6650 1.00000
156 -3.6510 1.00000
157 -3.6186 1.00000
158 -3.6120 1.00000
159 -3.6100 1.00000
160 -3.6039 1.00000
161 -3.5982 1.00000
162 -3.5867 1.00000
163 -3.5501 1.00000
164 -3.5414 1.00000
165 -3.5280 1.00000
166 -3.4807 1.00000
167 -3.4746 1.00000
168 -3.4400 1.00000
169 -3.4050 1.00000
170 -3.4025 1.00000
171 -3.3969 1.00000
172 -3.3933 1.00000
173 -3.3881 1.00000
174 -3.3865 1.00000
175 -3.3842 1.00000
176 -3.3815 1.00000
177 -3.3688 1.00000
178 -3.3531 1.00000
179 -3.3475 1.00000
180 -3.3406 1.00000
181 -3.3096 1.00000
182 -3.3076 1.00000
183 -3.2982 1.00000
184 -3.2582 1.00000
185 -3.2516 1.00000
186 -3.2402 1.00000
187 -3.2228 1.00000
188 -3.2179 1.00000
189 -3.2063 1.00000
190 -3.1778 1.00000
191 -3.1475 1.00000
192 -3.1068 1.00000
193 -3.0746 1.00000
194 -3.0731 1.00000
195 -3.0694 1.00000
196 -3.0552 1.00000
197 -2.9752 1.00000
198 -2.9696 1.00000
199 -2.9554 1.00000
200 -2.9529 1.00000
201 -2.9465 1.00000
202 -2.9294 1.00000
203 -2.8917 1.00000
204 -2.8820 1.00000
205 -2.8571 1.00000
206 -2.8055 1.00000
207 -2.7757 1.00000
208 -2.7715 1.00000
209 -2.6967 1.00000
210 -2.6790 1.00000
211 -2.6607 1.00000
212 -2.6563 1.00000
213 -2.5348 1.00000
214 -2.4121 1.00000
215 -2.4001 1.00000
216 -2.3724 1.00000
217 -2.3259 1.00000
218 -2.3209 1.00000
219 -2.3157 1.00000
220 -2.3142 1.00000
221 -2.3092 1.00000
222 -2.3022 1.00000
223 -2.2840 1.00000
224 -2.2768 1.00000
225 -2.2708 1.00000
226 -2.2284 1.00000
227 -2.2157 1.00000
228 -2.2131 1.00000
229 -2.2024 1.00000
230 -2.1793 1.00000
231 -2.1754 1.00000
232 -2.1656 1.00000
233 -2.1618 1.00000
234 -2.1557 1.00000
235 -2.1479 1.00000
236 -2.1393 1.00000
237 -2.1308 1.00000
238 -2.1251 1.00000
239 -2.0574 1.00000
240 -2.0486 1.00000
241 -2.0402 1.00000
242 -2.0306 1.00000
243 -2.0248 1.00000
244 -2.0202 1.00000
245 -2.0034 1.00000
246 -1.9789 1.00000
247 -1.9161 1.00000
248 -1.9053 1.00000
249 -1.9020 1.00000
250 -1.8934 1.00000
251 -1.8878 1.00000
252 -1.8834 1.00000
253 -1.8740 1.00000
254 -1.8652 1.00000
255 -1.8571 1.00000
256 -1.8431 1.00000
257 -1.8301 1.00000
258 -1.8129 1.00000
259 -1.7983 1.00000
260 -1.7936 1.00000
261 -1.7862 1.00000
262 -1.5745 1.00000
263 -1.5554 1.00000
264 -1.5098 1.00000
265 -1.4578 1.00000
266 -1.4532 1.00000
267 -1.4471 1.00000
268 -1.4041 1.00000
269 -1.3977 1.00000
270 -1.3904 1.00000
271 -1.3883 1.00000
272 -1.3845 1.00000
273 -1.3612 1.00000
274 -1.2950 1.00000
275 -1.2899 1.00000
276 -1.2680 1.00000
277 -1.1899 1.00000
278 -1.1823 1.00000
279 -1.1773 1.00000
280 -1.1721 1.00000
281 -1.1681 1.00000
282 -1.1670 1.00000
283 -1.1518 1.00000
284 -1.1454 1.00000
285 -1.1198 1.00000
286 -1.0581 1.00000
287 -1.0412 1.00000
288 -1.0290 1.00000
289 -1.0245 1.00000
290 -1.0198 1.00000
291 -1.0170 1.00000
292 -1.0108 1.00000
293 -1.0065 1.00000
294 -1.0052 1.00000
295 -1.0009 1.00000
296 -0.9954 1.00000
297 -0.9752 1.00000
298 -0.9669 1.00000
299 -0.9654 1.00000
300 -0.9563 1.00000
301 -0.9119 1.00000
302 -0.9029 1.00000
303 -0.8762 1.00000
304 -0.7991 1.00000
305 -0.7314 1.00000
306 -0.7274 1.00000
307 -0.7147 1.00000
308 -0.7073 1.00000
309 -0.7035 1.00000
310 -0.6633 1.00000
311 -0.6074 1.00000
312 -0.6042 1.00000
313 -0.5962 1.00000
314 -0.5398 1.00000
315 -0.5326 1.00000
316 -0.5244 1.00000
317 -0.5221 1.00000
318 -0.5175 1.00000
319 -0.5020 1.00000
320 -0.4922 1.00000
321 -0.4862 1.00000
322 -0.4763 1.00000
323 -0.4363 1.00000
324 -0.4300 1.00000
325 -0.4227 1.00000
326 -0.4206 1.00000
327 -0.4123 1.00000
328 -0.4040 1.00000
329 -0.3869 1.00000
330 -0.3777 1.00000
331 -0.3703 1.00000
332 -0.3657 1.00000
333 -0.3632 1.00001
334 -0.3573 1.00001
335 -0.3552 1.00002
336 -0.3527 1.00002
337 -0.3485 1.00004
338 -0.3473 1.00004
339 -0.3424 1.00008
340 -0.3262 1.00043
341 -0.3143 1.00132
342 -0.3104 1.00184
343 -0.1914 0.51164
344 -0.0890 -0.00710
345 -0.0799 -0.00373
346 -0.0759 -0.00273
347 -0.0716 -0.00192
348 -0.0636 -0.00095
349 -0.0460 -0.00016
350 -0.0281 -0.00002
351 -0.0231 -0.00001
352 0.0082 -0.00000
353 0.2493 -0.00000
354 0.2531 -0.00000
355 0.2673 -0.00000
356 0.2709 -0.00000
357 0.2730 -0.00000
358 0.2787 -0.00000
359 0.4794 -0.00000
360 0.4861 -0.00000
361 0.4949 -0.00000
362 0.4983 -0.00000
363 0.5018 -0.00000
364 0.5039 -0.00000
365 0.5989 -0.00000
366 0.6155 -0.00000
367 0.6824 -0.00000
368 1.0219 -0.00000
369 1.0365 -0.00000
370 1.1549 0.00000
371 1.4877 0.00000
372 1.5172 0.00000
373 1.5398 0.00000
374 1.5432 0.00000
375 1.5537 0.00000
376 1.7040 0.00000
377 2.5517 0.00000
378 2.5823 0.00000
379 2.6406 0.00000
380 2.6907 0.00000
381 2.7089 0.00000
382 2.8455 0.00000
383 3.1008 0.00000
384 3.1073 0.00000
385 3.1139 0.00000
386 3.5460 0.00000
387 3.5770 0.00000
388 3.5868 0.00000
389 3.6319 0.00000
390 3.7830 0.00000
391 3.8136 0.00000
392 3.8244 0.00000
393 3.8456 0.00000
394 3.9346 0.00000
395 4.0145 0.00000
396 4.0472 0.00000
397 4.0716 0.00000
398 4.1253 0.00000
399 4.4473 0.00000
400 4.4560 0.00000
401 4.4758 0.00000
402 4.6821 0.00000
403 4.7381 0.00000
404 4.7566 0.00000
405 4.7652 0.00000
406 4.9738 0.00000
407 5.2807 0.00000
408 5.3659 0.00000
409 5.3936 0.00000
410 5.4547 0.00000
411 5.4891 0.00000
412 5.5324 0.00000
413 5.6931 0.00000
414 5.7784 0.00000
415 5.7831 0.00000
416 5.7992 0.00000
417 5.8541 0.00000
418 5.8719 0.00000
419 5.9202 0.00000
420 5.9936 0.00000
421 6.0320 0.00000
422 6.0768 0.00000
423 6.1039 0.00000
424 6.2527 0.00000
425 6.2809 0.00000
426 6.3398 0.00000
427 6.3866 0.00000
428 6.4320 0.00000
429 6.4722 0.00000
430 6.4986 0.00000
431 6.5121 0.00000
432 6.5679 0.00000
433 6.6163 0.00000
434 6.6323 0.00000
435 6.6479 0.00000
436 6.6617 0.00000
437 6.7797 0.00000
438 6.8857 0.00000
439 6.9584 0.00000
440 6.9659 0.00000
441 7.0212 0.00000
442 7.0509 0.00000
443 7.2443 0.00000
444 7.3081 0.00000
445 7.3450 0.00000
446 7.3888 0.00000
447 7.4494 0.00000
448 7.6330 0.00000
Fermi energy: -0.1907585970
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6503 1.00000
2 -21.6542 1.00000
3 -21.2508 1.00000
4 -20.6274 1.00000
5 -12.6856 1.00000
6 -9.8021 1.00000
7 -9.7489 1.00000
8 -9.4647 1.00000
9 -8.4446 1.00000
10 -7.9764 1.00000
11 -7.9641 1.00000
12 -7.9616 1.00000
13 -7.9600 1.00000
14 -7.9551 1.00000
15 -7.9520 1.00000
16 -7.8158 1.00000
17 -7.3224 1.00000
18 -7.2713 1.00000
19 -7.2165 1.00000
20 -7.0360 1.00000
21 -7.0285 1.00000
22 -7.0254 1.00000
23 -6.9451 1.00000
24 -6.8873 1.00000
25 -6.8852 1.00000
26 -6.8833 1.00000
27 -6.8686 1.00000
28 -6.8646 1.00000
29 -6.8640 1.00000
30 -6.8596 1.00000
31 -6.8546 1.00000
32 -6.5855 1.00000
33 -6.4245 1.00000
34 -6.4211 1.00000
35 -6.4053 1.00000
36 -6.1261 1.00000
37 -6.1239 1.00000
38 -6.1214 1.00000
39 -6.1202 1.00000
40 -6.1194 1.00000
41 -6.1162 1.00000
42 -6.1135 1.00000
43 -6.1124 1.00000
44 -6.1119 1.00000
45 -6.1095 1.00000
46 -6.1092 1.00000
47 -6.1078 1.00000
48 -6.1040 1.00000
49 -6.1021 1.00000
50 -6.0877 1.00000
51 -6.0163 1.00000
52 -6.0135 1.00000
53 -6.0090 1.00000
54 -5.9604 1.00000
55 -5.9572 1.00000
56 -5.9509 1.00000
57 -5.9481 1.00000
58 -5.9471 1.00000
59 -5.9443 1.00000
60 -5.7868 1.00000
61 -5.7662 1.00000
62 -5.7618 1.00000
63 -5.7557 1.00000
64 -5.7490 1.00000
65 -5.7410 1.00000
66 -5.6520 1.00000
67 -5.6384 1.00000
68 -5.6334 1.00000
69 -5.6311 1.00000
70 -5.6272 1.00000
71 -5.6256 1.00000
72 -5.5808 1.00000
73 -5.3045 1.00000
74 -5.2837 1.00000
75 -5.2829 1.00000
76 -5.2804 1.00000
77 -5.2770 1.00000
78 -5.2720 1.00000
79 -5.2327 1.00000
80 -5.1881 1.00000
81 -5.1774 1.00000
82 -5.1583 1.00000
83 -5.1290 1.00000
84 -5.1248 1.00000
85 -5.1228 1.00000
86 -5.1180 1.00000
87 -5.1137 1.00000
88 -5.0914 1.00000
89 -5.0839 1.00000
90 -5.0806 1.00000
91 -5.0775 1.00000
92 -5.0756 1.00000
93 -5.0710 1.00000
94 -5.0653 1.00000
95 -4.7831 1.00000
96 -4.6788 1.00000
97 -4.6699 1.00000
98 -4.6670 1.00000
99 -4.6617 1.00000
100 -4.6569 1.00000
101 -4.6352 1.00000
102 -4.6186 1.00000
103 -4.6168 1.00000
104 -4.6156 1.00000
105 -4.6122 1.00000
106 -4.6093 1.00000
107 -4.6076 1.00000
108 -4.6066 1.00000
109 -4.6032 1.00000
110 -4.6015 1.00000
111 -4.5976 1.00000
112 -4.5877 1.00000
113 -4.5386 1.00000
114 -4.4775 1.00000
115 -4.4745 1.00000
116 -4.4742 1.00000
117 -4.4709 1.00000
118 -4.4680 1.00000
119 -4.3847 1.00000
120 -4.1966 1.00000
121 -4.1945 1.00000
122 -4.1896 1.00000
123 -4.1822 1.00000
124 -4.1790 1.00000
125 -4.1784 1.00000
126 -4.1756 1.00000
127 -4.1709 1.00000
128 -4.1647 1.00000
129 -4.1021 1.00000
130 -4.0989 1.00000
131 -4.0861 1.00000
132 -4.0490 1.00000
133 -4.0341 1.00000
134 -4.0282 1.00000
135 -4.0252 1.00000
136 -4.0234 1.00000
137 -4.0211 1.00000
138 -4.0087 1.00000
139 -3.9717 1.00000
140 -3.8964 1.00000
141 -3.8856 1.00000
142 -3.8800 1.00000
143 -3.8767 1.00000
144 -3.8731 1.00000
145 -3.8674 1.00000
146 -3.8613 1.00000
147 -3.8577 1.00000
148 -3.8497 1.00000
149 -3.8132 1.00000
150 -3.7493 1.00000
151 -3.7481 1.00000
152 -3.6514 1.00000
153 -3.6485 1.00000
154 -3.6458 1.00000
155 -3.6442 1.00000
156 -3.6371 1.00000
157 -3.6199 1.00000
158 -3.5600 1.00000
159 -3.5513 1.00000
160 -3.5488 1.00000
161 -3.4103 1.00000
162 -3.4011 1.00000
163 -3.3942 1.00000
164 -3.3917 1.00000
165 -3.3876 1.00000
166 -3.3836 1.00000
167 -3.3182 1.00000
168 -3.2971 1.00000
169 -3.2960 1.00000
170 -3.2936 1.00000
171 -3.2814 1.00000
172 -3.2789 1.00000
173 -3.2709 1.00000
174 -3.2700 1.00000
175 -3.2257 1.00000
176 -3.2200 1.00000
177 -3.2162 1.00000
178 -3.2065 1.00000
179 -3.2024 1.00000
180 -3.2001 1.00000
181 -3.1992 1.00000
182 -3.1952 1.00000
183 -3.1945 1.00000
184 -3.1917 1.00000
185 -3.1891 1.00000
186 -3.1869 1.00000
187 -3.1862 1.00000
188 -3.1839 1.00000
189 -3.1837 1.00000
190 -3.1804 1.00000
191 -3.1762 1.00000
192 -3.1718 1.00000
193 -3.1707 1.00000
194 -3.1647 1.00000
195 -3.0776 1.00000
196 -3.0676 1.00000
197 -3.0585 1.00000
198 -3.0522 1.00000
199 -3.0501 1.00000
200 -3.0445 1.00000
201 -3.0271 1.00000
202 -3.0073 1.00000
203 -2.9997 1.00000
204 -2.9972 1.00000
205 -2.9885 1.00000
206 -2.9652 1.00000
207 -2.9458 1.00000
208 -2.9077 1.00000
209 -2.9016 1.00000
210 -2.8983 1.00000
211 -2.8844 1.00000
212 -2.8767 1.00000
213 -2.8689 1.00000
214 -2.8626 1.00000
215 -2.8449 1.00000
216 -2.7970 1.00000
217 -2.6650 1.00000
218 -2.4973 1.00000
219 -2.4896 1.00000
220 -2.4893 1.00000
221 -2.4829 1.00000
222 -2.4790 1.00000
223 -2.4764 1.00000
224 -2.4484 1.00000
225 -2.4219 1.00000
226 -2.4213 1.00000
227 -2.4159 1.00000
228 -2.4146 1.00000
229 -2.4100 1.00000
230 -2.3990 1.00000
231 -2.3653 1.00000
232 -2.3620 1.00000
233 -2.3549 1.00000
234 -2.3052 1.00000
235 -2.2979 1.00000
236 -2.2637 1.00000
237 -2.2227 1.00000
238 -2.2218 1.00000
239 -2.2114 1.00000
240 -2.2090 1.00000
241 -2.2062 1.00000
242 -2.1953 1.00000
243 -2.1337 1.00000
244 -2.1258 1.00000
245 -2.1245 1.00000
246 -2.1212 1.00000
247 -2.0647 1.00000
248 -2.0259 1.00000
249 -1.8477 1.00000
250 -1.8433 1.00000
251 -1.8412 1.00000
252 -1.8186 1.00000
253 -1.8158 1.00000
254 -1.8156 1.00000
255 -1.7864 1.00000
256 -1.7734 1.00000
257 -1.7627 1.00000
258 -1.7579 1.00000
259 -1.7489 1.00000
260 -1.7404 1.00000
261 -1.7375 1.00000
262 -1.7349 1.00000
263 -1.7146 1.00000
264 -1.7112 1.00000
265 -1.7085 1.00000
266 -1.7055 1.00000
267 -1.7030 1.00000
268 -1.7006 1.00000
269 -1.5499 1.00000
270 -1.5469 1.00000
271 -1.5423 1.00000
272 -1.5284 1.00000
273 -1.5165 1.00000
274 -1.5128 1.00000
275 -1.4901 1.00000
276 -1.4755 1.00000
277 -1.4705 1.00000
278 -1.4649 1.00000
279 -1.4488 1.00000
280 -1.4355 1.00000
281 -1.4194 1.00000
282 -1.4187 1.00000
283 -1.4133 1.00000
284 -1.4074 1.00000
285 -1.4012 1.00000
286 -1.3857 1.00000
287 -1.3751 1.00000
288 -1.2668 1.00000
289 -1.2642 1.00000
290 -1.2521 1.00000
291 -1.2466 1.00000
292 -1.2444 1.00000
293 -1.2416 1.00000
294 -1.2234 1.00000
295 -1.1506 1.00000
296 -1.1485 1.00000
297 -1.1376 1.00000
298 -0.9753 1.00000
299 -0.9438 1.00000
300 -0.9230 1.00000
301 -0.7584 1.00000
302 -0.7537 1.00000
303 -0.7311 1.00000
304 -0.7278 1.00000
305 -0.7262 1.00000
306 -0.7198 1.00000
307 -0.6719 1.00000
308 -0.6673 1.00000
309 -0.6057 1.00000
310 -0.5515 1.00000
311 -0.5335 1.00000
312 -0.5298 1.00000
313 -0.5263 1.00000
314 -0.5142 1.00000
315 -0.4577 1.00000
316 -0.4131 1.00000
317 -0.4090 1.00000
318 -0.3507 1.00003
319 -0.3310 1.00027
320 -0.3262 1.00043
321 -0.3218 1.00067
322 -0.2273 0.97024
323 -0.2091 0.78873
324 -0.1724 0.21124
325 -0.1701 0.18106
326 -0.1612 0.08380
327 -0.1536 0.02574
328 -0.1521 0.01715
329 -0.1514 0.01315
330 -0.1485 -0.00083
331 -0.1461 -0.01029
332 -0.1409 -0.02476
333 -0.1391 -0.02823
334 -0.1364 -0.03194
335 -0.1168 -0.02856
336 -0.0963 -0.01123
337 -0.0938 -0.00971
338 -0.0894 -0.00733
339 0.0471 -0.00000
340 0.0527 -0.00000
341 0.0771 -0.00000
342 0.0826 -0.00000
343 0.0851 -0.00000
344 0.0861 -0.00000
345 0.0875 -0.00000
346 0.0931 -0.00000
347 0.1017 -0.00000
348 0.1028 -0.00000
349 0.1086 -0.00000
350 0.1120 -0.00000
351 0.1148 -0.00000
352 0.1163 -0.00000
353 0.2557 -0.00000
354 0.3766 -0.00000
355 0.3771 -0.00000
356 0.3933 -0.00000
357 0.4195 -0.00000
358 0.4206 -0.00000
359 0.4221 -0.00000
360 0.5542 -0.00000
361 0.7346 -0.00000
362 0.7639 -0.00000
363 0.8165 -0.00000
364 1.8678 0.00000
365 1.8708 0.00000
366 1.8729 0.00000
367 1.8742 0.00000
368 1.8751 0.00000
369 1.8760 0.00000
370 2.0917 0.00000
371 2.1182 0.00000
372 2.1769 0.00000
373 2.1900 0.00000
374 2.1957 0.00000
375 2.2025 0.00000
376 2.2120 0.00000
377 2.2204 0.00000
378 2.3312 0.00000
379 2.3917 0.00000
380 2.3974 0.00000
381 2.4054 0.00000
382 2.4107 0.00000
383 2.4146 0.00000
384 2.4763 0.00000
385 2.5388 0.00000
386 2.5455 0.00000
387 2.5803 0.00000
388 2.8778 0.00000
389 2.8833 0.00000
390 2.8882 0.00000
391 3.4090 0.00000
392 3.4850 0.00000
393 3.5086 0.00000
394 3.5171 0.00000
395 3.5366 0.00000
396 3.6074 0.00000
397 3.9302 0.00000
398 4.3285 0.00000
399 4.3983 0.00000
400 4.5085 0.00000
401 4.5292 0.00000
402 4.5383 0.00000
403 4.5921 0.00000
404 4.8403 0.00000
405 4.9051 0.00000
406 5.2594 0.00000
407 5.3226 0.00000
408 5.3314 0.00000
409 5.3596 0.00000
410 5.3842 0.00000
411 5.4258 0.00000
412 5.4674 0.00000
413 5.5476 0.00000
414 5.6451 0.00000
415 5.8038 0.00000
416 5.8196 0.00000
417 5.8707 0.00000
418 5.9002 0.00000
419 5.9292 0.00000
420 5.9499 0.00000
421 6.0419 0.00000
422 6.2294 0.00000
423 6.3438 0.00000
424 6.3965 0.00000
425 6.4390 0.00000
426 6.4510 0.00000
427 6.4542 0.00000
428 6.4909 0.00000
429 6.5131 0.00000
430 6.6488 0.00000
431 6.7700 0.00000
432 6.8650 0.00000
433 6.8957 0.00000
434 6.9222 0.00000
435 7.0458 0.00000
436 7.1288 0.00000
437 7.2094 0.00000
438 7.2241 0.00000
439 7.3050 0.00000
440 7.3462 0.00000
441 7.4168 0.00000
442 7.4376 0.00000
443 7.4790 0.00000
444 7.4925 0.00000
445 7.5451 0.00000
446 7.5723 0.00000
447 8.8056 0.00000
448 8.8842 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6503 1.00000
2 -21.6540 1.00000
3 -21.2508 1.00000
4 -20.6273 1.00000
5 -12.6857 1.00000
6 -9.7522 1.00000
7 -9.5553 1.00000
8 -9.4643 1.00000
9 -8.8766 1.00000
10 -8.2724 1.00000
11 -8.2625 1.00000
12 -8.2063 1.00000
13 -7.8256 1.00000
14 -7.5589 1.00000
15 -7.3811 1.00000
16 -7.3732 1.00000
17 -7.2543 1.00000
18 -7.1946 1.00000
19 -7.0837 1.00000
20 -7.0473 1.00000
21 -7.0410 1.00000
22 -7.0341 1.00000
23 -7.0248 1.00000
24 -6.8670 1.00000
25 -6.8577 1.00000
26 -6.8041 1.00000
27 -6.7249 1.00000
28 -6.7000 1.00000
29 -6.6838 1.00000
30 -6.6463 1.00000
31 -6.6343 1.00000
32 -6.6099 1.00000
33 -6.5273 1.00000
34 -6.5160 1.00000
35 -6.4717 1.00000
36 -6.4190 1.00000
37 -6.4115 1.00000
38 -6.3873 1.00000
39 -6.3049 1.00000
40 -6.2991 1.00000
41 -6.2927 1.00000
42 -6.2736 1.00000
43 -6.2635 1.00000
44 -6.1635 1.00000
45 -6.1567 1.00000
46 -6.1400 1.00000
47 -6.0954 1.00000
48 -6.0543 1.00000
49 -6.0474 1.00000
50 -5.9880 1.00000
51 -5.9855 1.00000
52 -5.9612 1.00000
53 -5.9559 1.00000
54 -5.9381 1.00000
55 -5.9328 1.00000
56 -5.9160 1.00000
57 -5.9025 1.00000
58 -5.8964 1.00000
59 -5.8914 1.00000
60 -5.8866 1.00000
61 -5.8827 1.00000
62 -5.8818 1.00000
63 -5.8685 1.00000
64 -5.8004 1.00000
65 -5.7964 1.00000
66 -5.7359 1.00000
67 -5.7242 1.00000
68 -5.6862 1.00000
69 -5.6556 1.00000
70 -5.6294 1.00000
71 -5.5934 1.00000
72 -5.5490 1.00000
73 -5.5415 1.00000
74 -5.5340 1.00000
75 -5.5088 1.00000
76 -5.4725 1.00000
77 -5.4668 1.00000
78 -5.3479 1.00000
79 -5.3431 1.00000
80 -5.2443 1.00000
81 -5.2310 1.00000
82 -5.1986 1.00000
83 -5.1668 1.00000
84 -5.1542 1.00000
85 -5.1246 1.00000
86 -5.1087 1.00000
87 -5.0901 1.00000
88 -5.0174 1.00000
89 -5.0120 1.00000
90 -4.9982 1.00000
91 -4.9910 1.00000
92 -4.9640 1.00000
93 -4.9444 1.00000
94 -4.9279 1.00000
95 -4.9169 1.00000
96 -4.8820 1.00000
97 -4.8440 1.00000
98 -4.8239 1.00000
99 -4.7859 1.00000
100 -4.7632 1.00000
101 -4.7239 1.00000
102 -4.7189 1.00000
103 -4.7070 1.00000
104 -4.6897 1.00000
105 -4.6817 1.00000
106 -4.6566 1.00000
107 -4.6425 1.00000
108 -4.5988 1.00000
109 -4.5624 1.00000
110 -4.5539 1.00000
111 -4.5326 1.00000
112 -4.5230 1.00000
113 -4.4994 1.00000
114 -4.4775 1.00000
115 -4.4461 1.00000
116 -4.4229 1.00000
117 -4.3895 1.00000
118 -4.3096 1.00000
119 -4.3060 1.00000
120 -4.3042 1.00000
121 -4.2677 1.00000
122 -4.2603 1.00000
123 -4.2008 1.00000
124 -4.1793 1.00000
125 -4.1157 1.00000
126 -4.1071 1.00000
127 -4.1007 1.00000
128 -4.0977 1.00000
129 -4.0708 1.00000
130 -4.0641 1.00000
131 -4.0137 1.00000
132 -4.0066 1.00000
133 -3.9985 1.00000
134 -3.9953 1.00000
135 -3.9840 1.00000
136 -3.9762 1.00000
137 -3.9408 1.00000
138 -3.9288 1.00000
139 -3.9193 1.00000
140 -3.9044 1.00000
141 -3.8980 1.00000
142 -3.8748 1.00000
143 -3.8717 1.00000
144 -3.8426 1.00000
145 -3.8229 1.00000
146 -3.8084 1.00000
147 -3.7944 1.00000
148 -3.7134 1.00000
149 -3.7055 1.00000
150 -3.6976 1.00000
151 -3.6913 1.00000
152 -3.6812 1.00000
153 -3.6766 1.00000
154 -3.6554 1.00000
155 -3.6164 1.00000
156 -3.6107 1.00000
157 -3.5916 1.00000
158 -3.5704 1.00000
159 -3.5609 1.00000
160 -3.5418 1.00000
161 -3.5284 1.00000
162 -3.4990 1.00000
163 -3.4971 1.00000
164 -3.4894 1.00000
165 -3.4785 1.00000
166 -3.4763 1.00000
167 -3.4667 1.00000
168 -3.4399 1.00000
169 -3.4335 1.00000
170 -3.4254 1.00000
171 -3.3746 1.00000
172 -3.3718 1.00000
173 -3.3556 1.00000
174 -3.3434 1.00000
175 -3.3376 1.00000
176 -3.3256 1.00000
177 -3.3142 1.00000
178 -3.3079 1.00000
179 -3.2923 1.00000
180 -3.2843 1.00000
181 -3.2788 1.00000
182 -3.2311 1.00000
183 -3.2216 1.00000
184 -3.2010 1.00000
185 -3.1849 1.00000
186 -3.1755 1.00000
187 -3.1668 1.00000
188 -3.1569 1.00000
189 -3.1492 1.00000
190 -3.1355 1.00000
191 -3.1291 1.00000
192 -3.1256 1.00000
193 -3.1209 1.00000
194 -3.1025 1.00000
195 -3.0996 1.00000
196 -3.0948 1.00000
197 -3.0777 1.00000
198 -3.0496 1.00000
199 -3.0212 1.00000
200 -2.9445 1.00000
201 -2.9276 1.00000
202 -2.9119 1.00000
203 -2.8561 1.00000
204 -2.8462 1.00000
205 -2.8364 1.00000
206 -2.8269 1.00000
207 -2.8111 1.00000
208 -2.7987 1.00000
209 -2.7305 1.00000
210 -2.7178 1.00000
211 -2.7009 1.00000
212 -2.6959 1.00000
213 -2.6928 1.00000
214 -2.6482 1.00000
215 -2.5876 1.00000
216 -2.5517 1.00000
217 -2.5358 1.00000
218 -2.5336 1.00000
219 -2.5214 1.00000
220 -2.5075 1.00000
221 -2.4454 1.00000
222 -2.3809 1.00000
223 -2.3657 1.00000
224 -2.3620 1.00000
225 -2.3597 1.00000
226 -2.3561 1.00000
227 -2.3523 1.00000
228 -2.3467 1.00000
229 -2.3393 1.00000
230 -2.3323 1.00000
231 -2.3257 1.00000
232 -2.3146 1.00000
233 -2.2885 1.00000
234 -2.2712 1.00000
235 -2.2520 1.00000
236 -2.2477 1.00000
237 -2.2165 1.00000
238 -2.1624 1.00000
239 -2.1588 1.00000
240 -2.1516 1.00000
241 -2.1487 1.00000
242 -2.1066 1.00000
243 -2.0930 1.00000
244 -2.0640 1.00000
245 -2.0169 1.00000
246 -1.9833 1.00000
247 -1.9536 1.00000
248 -1.9444 1.00000
249 -1.9186 1.00000
250 -1.9091 1.00000
251 -1.8852 1.00000
252 -1.8807 1.00000
253 -1.8029 1.00000
254 -1.7987 1.00000
255 -1.7757 1.00000
256 -1.7607 1.00000
257 -1.7029 1.00000
258 -1.6962 1.00000
259 -1.6119 1.00000
260 -1.5961 1.00000
261 -1.5925 1.00000
262 -1.5736 1.00000
263 -1.5710 1.00000
264 -1.5550 1.00000
265 -1.5529 1.00000
266 -1.5042 1.00000
267 -1.4975 1.00000
268 -1.4222 1.00000
269 -1.4040 1.00000
270 -1.3903 1.00000
271 -1.3857 1.00000
272 -1.3785 1.00000
273 -1.3607 1.00000
274 -1.3351 1.00000
275 -1.3278 1.00000
276 -1.3097 1.00000
277 -1.3018 1.00000
278 -1.2972 1.00000
279 -1.2908 1.00000
280 -1.2848 1.00000
281 -1.2632 1.00000
282 -1.2520 1.00000
283 -1.2435 1.00000
284 -1.2192 1.00000
285 -1.1971 1.00000
286 -1.1866 1.00000
287 -1.1729 1.00000
288 -1.1468 1.00000
289 -1.1280 1.00000
290 -1.0921 1.00000
291 -1.0896 1.00000
292 -1.0481 1.00000
293 -1.0355 1.00000
294 -1.0292 1.00000
295 -1.0264 1.00000
296 -1.0155 1.00000
297 -0.9816 1.00000
298 -0.8734 1.00000
299 -0.8627 1.00000
300 -0.8295 1.00000
301 -0.8222 1.00000
302 -0.8098 1.00000
303 -0.8040 1.00000
304 -0.7843 1.00000
305 -0.7607 1.00000
306 -0.7396 1.00000
307 -0.7057 1.00000
308 -0.6919 1.00000
309 -0.6766 1.00000
310 -0.6402 1.00000
311 -0.6253 1.00000
312 -0.6221 1.00000
313 -0.6096 1.00000
314 -0.5745 1.00000
315 -0.5605 1.00000
316 -0.5562 1.00000
317 -0.5177 1.00000
318 -0.5105 1.00000
319 -0.4975 1.00000
320 -0.4892 1.00000
321 -0.4464 1.00000
322 -0.4369 1.00000
323 -0.4089 1.00000
324 -0.3983 1.00000
325 -0.3816 1.00000
326 -0.3752 1.00000
327 -0.3723 1.00000
328 -0.3607 1.00001
329 -0.3571 1.00001
330 -0.3310 1.00027
331 -0.3258 1.00045
332 -0.3129 1.00148
333 -0.3101 1.00189
334 -0.3025 1.00349
335 -0.2929 1.00695
336 -0.2478 1.03422
337 -0.2095 0.79326
338 -0.1864 0.42686
339 -0.1800 0.32219
340 -0.1644 0.11574
341 -0.1288 -0.03542
342 -0.1218 -0.03248
343 -0.1139 -0.02601
344 -0.1104 -0.02276
345 -0.1074 -0.01999
346 -0.0994 -0.01337
347 -0.0801 -0.00378
348 -0.0771 -0.00299
349 0.0439 -0.00000
350 0.0768 -0.00000
351 0.0799 -0.00000
352 0.1111 -0.00000
353 0.1201 -0.00000
354 0.1399 -0.00000
355 0.1530 -0.00000
356 0.1558 -0.00000
357 0.3683 -0.00000
358 0.4619 -0.00000
359 0.4809 -0.00000
360 0.4827 -0.00000
361 0.5825 -0.00000
362 0.6253 -0.00000
363 0.6610 -0.00000
364 0.6668 -0.00000
365 0.7601 -0.00000
366 1.2986 0.00000
367 1.4122 0.00000
368 1.4204 0.00000
369 1.5141 0.00000
370 1.5859 0.00000
371 1.6891 0.00000
372 1.7229 0.00000
373 1.7881 0.00000
374 1.7901 0.00000
375 1.8895 0.00000
376 1.9930 0.00000
377 2.1118 0.00000
378 2.1235 0.00000
379 2.2896 0.00000
380 2.3032 0.00000
381 2.7393 0.00000
382 2.7717 0.00000
383 2.7940 0.00000
384 2.8419 0.00000
385 3.0009 0.00000
386 3.0644 0.00000
387 3.3274 0.00000
388 3.3343 0.00000
389 3.3505 0.00000
390 3.3899 0.00000
391 3.7025 0.00000
392 3.7958 0.00000
393 3.9122 0.00000
394 3.9838 0.00000
395 4.0366 0.00000
396 4.1032 0.00000
397 4.1372 0.00000
398 4.1824 0.00000
399 4.2599 0.00000
400 4.2882 0.00000
401 4.7063 0.00000
402 4.9631 0.00000
403 5.0643 0.00000
404 5.0703 0.00000
405 5.2286 0.00000
406 5.2567 0.00000
407 5.3729 0.00000
408 5.4119 0.00000
409 5.4296 0.00000
410 5.4787 0.00000
411 5.5132 0.00000
412 5.5627 0.00000
413 5.6020 0.00000
414 5.7491 0.00000
415 5.7748 0.00000
416 5.8596 0.00000
417 5.9251 0.00000
418 5.9593 0.00000
419 5.9678 0.00000
420 5.9932 0.00000
421 5.9983 0.00000
422 6.0055 0.00000
423 6.0136 0.00000
424 6.0646 0.00000
425 6.1032 0.00000
426 6.1224 0.00000
427 6.1803 0.00000
428 6.3593 0.00000
429 6.4554 0.00000
430 6.4990 0.00000
431 6.5562 0.00000
432 6.5889 0.00000
433 6.6614 0.00000
434 6.7394 0.00000
435 6.7469 0.00000
436 6.7885 0.00000
437 6.8156 0.00000
438 6.8419 0.00000
439 6.8551 0.00000
440 6.8963 0.00000
441 6.9539 0.00000
442 7.0070 0.00000
443 7.0756 0.00000
444 7.1121 0.00000
445 7.1595 0.00000
446 7.2406 0.00000
447 7.3206 0.00000
448 7.9472 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6502 1.00000
2 -21.6541 1.00000
3 -21.2508 1.00000
4 -20.6273 1.00000
5 -12.6856 1.00000
6 -9.7518 1.00000
7 -9.5561 1.00000
8 -9.4641 1.00000
9 -8.8762 1.00000
10 -8.2710 1.00000
11 -8.2636 1.00000
12 -8.2072 1.00000
13 -7.8267 1.00000
14 -7.5527 1.00000
15 -7.3822 1.00000
16 -7.3731 1.00000
17 -7.2539 1.00000
18 -7.2104 1.00000
19 -7.0839 1.00000
20 -7.0461 1.00000
21 -7.0411 1.00000
22 -7.0305 1.00000
23 -7.0181 1.00000
24 -6.8631 1.00000
25 -6.8563 1.00000
26 -6.8048 1.00000
27 -6.7193 1.00000
28 -6.6993 1.00000
29 -6.6826 1.00000
30 -6.6479 1.00000
31 -6.6333 1.00000
32 -6.6236 1.00000
33 -6.5253 1.00000
34 -6.5118 1.00000
35 -6.4686 1.00000
36 -6.4173 1.00000
37 -6.4146 1.00000
38 -6.3861 1.00000
39 -6.3113 1.00000
40 -6.2967 1.00000
41 -6.2916 1.00000
42 -6.2712 1.00000
43 -6.2624 1.00000
44 -6.1595 1.00000
45 -6.1546 1.00000
46 -6.1431 1.00000
47 -6.1054 1.00000
48 -6.0549 1.00000
49 -6.0511 1.00000
50 -5.9927 1.00000
51 -5.9872 1.00000
52 -5.9613 1.00000
53 -5.9576 1.00000
54 -5.9384 1.00000
55 -5.9281 1.00000
56 -5.9165 1.00000
57 -5.9061 1.00000
58 -5.8954 1.00000
59 -5.8920 1.00000
60 -5.8866 1.00000
61 -5.8845 1.00000
62 -5.8790 1.00000
63 -5.8753 1.00000
64 -5.8002 1.00000
65 -5.7952 1.00000
66 -5.7341 1.00000
67 -5.7239 1.00000
68 -5.6819 1.00000
69 -5.6581 1.00000
70 -5.6285 1.00000
71 -5.5878 1.00000
72 -5.5476 1.00000
73 -5.5426 1.00000
74 -5.5350 1.00000
75 -5.5048 1.00000
76 -5.4699 1.00000
77 -5.4683 1.00000
78 -5.3498 1.00000
79 -5.3450 1.00000
80 -5.2331 1.00000
81 -5.2301 1.00000
82 -5.1984 1.00000
83 -5.1671 1.00000
84 -5.1509 1.00000
85 -5.1227 1.00000
86 -5.1099 1.00000
87 -5.0949 1.00000
88 -5.0216 1.00000
89 -5.0144 1.00000
90 -4.9923 1.00000
91 -4.9879 1.00000
92 -4.9577 1.00000
93 -4.9466 1.00000
94 -4.9302 1.00000
95 -4.9196 1.00000
96 -4.8923 1.00000
97 -4.8303 1.00000
98 -4.8217 1.00000
99 -4.7838 1.00000
100 -4.7602 1.00000
101 -4.7428 1.00000
102 -4.7217 1.00000
103 -4.7099 1.00000
104 -4.6884 1.00000
105 -4.6807 1.00000
106 -4.6601 1.00000
107 -4.6401 1.00000
108 -4.5904 1.00000
109 -4.5646 1.00000
110 -4.5543 1.00000
111 -4.5323 1.00000
112 -4.5121 1.00000
113 -4.4949 1.00000
114 -4.4926 1.00000
115 -4.4453 1.00000
116 -4.4314 1.00000
117 -4.3996 1.00000
118 -4.3111 1.00000
119 -4.3050 1.00000
120 -4.2935 1.00000
121 -4.2700 1.00000
122 -4.2509 1.00000
123 -4.1945 1.00000
124 -4.1904 1.00000
125 -4.1171 1.00000
126 -4.1093 1.00000
127 -4.1047 1.00000
128 -4.0961 1.00000
129 -4.0732 1.00000
130 -4.0579 1.00000
131 -4.0202 1.00000
132 -4.0048 1.00000
133 -3.9979 1.00000
134 -3.9957 1.00000
135 -3.9836 1.00000
136 -3.9740 1.00000
137 -3.9469 1.00000
138 -3.9316 1.00000
139 -3.9207 1.00000
140 -3.8964 1.00000
141 -3.8937 1.00000
142 -3.8724 1.00000
143 -3.8689 1.00000
144 -3.8485 1.00000
145 -3.8309 1.00000
146 -3.8079 1.00000
147 -3.7793 1.00000
148 -3.7161 1.00000
149 -3.7072 1.00000
150 -3.6956 1.00000
151 -3.6926 1.00000
152 -3.6810 1.00000
153 -3.6794 1.00000
154 -3.6545 1.00000
155 -3.6215 1.00000
156 -3.6099 1.00000
157 -3.5911 1.00000
158 -3.5677 1.00000
159 -3.5606 1.00000
160 -3.5416 1.00000
161 -3.5311 1.00000
162 -3.4990 1.00000
163 -3.4926 1.00000
164 -3.4867 1.00000
165 -3.4786 1.00000
166 -3.4726 1.00000
167 -3.4648 1.00000
168 -3.4369 1.00000
169 -3.4274 1.00000
170 -3.4221 1.00000
171 -3.3741 1.00000
172 -3.3711 1.00000
173 -3.3533 1.00000
174 -3.3415 1.00000
175 -3.3344 1.00000
176 -3.3286 1.00000
177 -3.3088 1.00000
178 -3.3029 1.00000
179 -3.2905 1.00000
180 -3.2834 1.00000
181 -3.2795 1.00000
182 -3.2342 1.00000
183 -3.2196 1.00000
184 -3.2001 1.00000
185 -3.1837 1.00000
186 -3.1823 1.00000
187 -3.1669 1.00000
188 -3.1557 1.00000
189 -3.1492 1.00000
190 -3.1368 1.00000
191 -3.1333 1.00000
192 -3.1288 1.00000
193 -3.1261 1.00000
194 -3.1072 1.00000
195 -3.1018 1.00000
196 -3.0907 1.00000
197 -3.0809 1.00000
198 -3.0500 1.00000
199 -3.0226 1.00000
200 -2.9495 1.00000
201 -2.9233 1.00000
202 -2.9134 1.00000
203 -2.8598 1.00000
204 -2.8405 1.00000
205 -2.8366 1.00000
206 -2.8206 1.00000
207 -2.8130 1.00000
208 -2.7941 1.00000
209 -2.7246 1.00000
210 -2.7197 1.00000
211 -2.7117 1.00000
212 -2.6983 1.00000
213 -2.6899 1.00000
214 -2.6582 1.00000
215 -2.5746 1.00000
216 -2.5511 1.00000
217 -2.5371 1.00000
218 -2.5341 1.00000
219 -2.5210 1.00000
220 -2.5006 1.00000
221 -2.4712 1.00000
222 -2.3772 1.00000
223 -2.3735 1.00000
224 -2.3659 1.00000
225 -2.3602 1.00000
226 -2.3572 1.00000
227 -2.3524 1.00000
228 -2.3453 1.00000
229 -2.3374 1.00000
230 -2.3292 1.00000
231 -2.3192 1.00000
232 -2.3108 1.00000
233 -2.2876 1.00000
234 -2.2658 1.00000
235 -2.2575 1.00000
236 -2.2476 1.00000
237 -2.2300 1.00000
238 -2.1621 1.00000
239 -2.1603 1.00000
240 -2.1484 1.00000
241 -2.1444 1.00000
242 -2.1062 1.00000
243 -2.0903 1.00000
244 -2.0756 1.00000
245 -2.0011 1.00000
246 -1.9809 1.00000
247 -1.9530 1.00000
248 -1.9457 1.00000
249 -1.9220 1.00000
250 -1.9091 1.00000
251 -1.8890 1.00000
252 -1.8822 1.00000
253 -1.8042 1.00000
254 -1.7995 1.00000
255 -1.7720 1.00000
256 -1.7666 1.00000
257 -1.7020 1.00000
258 -1.6966 1.00000
259 -1.6140 1.00000
260 -1.5972 1.00000
261 -1.5871 1.00000
262 -1.5717 1.00000
263 -1.5684 1.00000
264 -1.5561 1.00000
265 -1.5536 1.00000
266 -1.5030 1.00000
267 -1.4924 1.00000
268 -1.4175 1.00000
269 -1.4104 1.00000
270 -1.3904 1.00000
271 -1.3870 1.00000
272 -1.3790 1.00000
273 -1.3555 1.00000
274 -1.3373 1.00000
275 -1.3338 1.00000
276 -1.3065 1.00000
277 -1.3022 1.00000
278 -1.2959 1.00000
279 -1.2914 1.00000
280 -1.2837 1.00000
281 -1.2613 1.00000
282 -1.2530 1.00000
283 -1.2403 1.00000
284 -1.2198 1.00000
285 -1.1945 1.00000
286 -1.1883 1.00000
287 -1.1740 1.00000
288 -1.1472 1.00000
289 -1.1339 1.00000
290 -1.0932 1.00000
291 -1.0899 1.00000
292 -1.0515 1.00000
293 -1.0371 1.00000
294 -1.0281 1.00000
295 -1.0241 1.00000
296 -1.0166 1.00000
297 -0.9776 1.00000
298 -0.8735 1.00000
299 -0.8623 1.00000
300 -0.8361 1.00000
301 -0.8236 1.00000
302 -0.8099 1.00000
303 -0.8044 1.00000
304 -0.7684 1.00000
305 -0.7611 1.00000
306 -0.7442 1.00000
307 -0.7058 1.00000
308 -0.6909 1.00000
309 -0.6770 1.00000
310 -0.6391 1.00000
311 -0.6277 1.00000
312 -0.6229 1.00000
313 -0.6046 1.00000
314 -0.5736 1.00000
315 -0.5598 1.00000
316 -0.5573 1.00000
317 -0.5216 1.00000
318 -0.5039 1.00000
319 -0.5009 1.00000
320 -0.4849 1.00000
321 -0.4455 1.00000
322 -0.4355 1.00000
323 -0.4131 1.00000
324 -0.3955 1.00000
325 -0.3806 1.00000
326 -0.3785 1.00000
327 -0.3708 1.00000
328 -0.3613 1.00001
329 -0.3543 1.00002
330 -0.3326 1.00023
331 -0.3240 1.00054
332 -0.3146 1.00128
333 -0.3122 1.00159
334 -0.3050 1.00286
335 -0.2961 1.00557
336 -0.2537 1.03529
337 -0.2137 0.84622
338 -0.1902 0.48993
339 -0.1820 0.35502
340 -0.1651 0.12286
341 -0.1271 -0.03512
342 -0.1214 -0.03222
343 -0.1167 -0.02849
344 -0.1122 -0.02444
345 -0.1086 -0.02108
346 -0.1030 -0.01620
347 -0.0787 -0.00339
348 -0.0778 -0.00318
349 0.0460 -0.00000
350 0.0779 -0.00000
351 0.0817 -0.00000
352 0.1117 -0.00000
353 0.1274 -0.00000
354 0.1426 -0.00000
355 0.1539 -0.00000
356 0.1580 -0.00000
357 0.3645 -0.00000
358 0.4651 -0.00000
359 0.4815 -0.00000
360 0.4828 -0.00000
361 0.5798 -0.00000
362 0.6226 -0.00000
363 0.6586 -0.00000
364 0.6711 -0.00000
365 0.7647 -0.00000
366 1.3028 0.00000
367 1.4124 0.00000
368 1.4209 0.00000
369 1.5088 0.00000
370 1.5895 0.00000
371 1.6849 0.00000
372 1.7407 0.00000
373 1.7886 0.00000
374 1.7896 0.00000
375 1.8895 0.00000
376 1.9856 0.00000
377 2.1114 0.00000
378 2.1206 0.00000
379 2.2901 0.00000
380 2.3023 0.00000
381 2.7451 0.00000
382 2.7719 0.00000
383 2.7977 0.00000
384 2.8216 0.00000
385 3.0005 0.00000
386 3.1081 0.00000
387 3.3090 0.00000
388 3.3360 0.00000
389 3.3399 0.00000
390 3.3955 0.00000
391 3.7051 0.00000
392 3.7705 0.00000
393 3.9176 0.00000
394 3.9885 0.00000
395 4.0228 0.00000
396 4.0921 0.00000
397 4.1363 0.00000
398 4.2041 0.00000
399 4.2554 0.00000
400 4.2929 0.00000
401 4.7412 0.00000
402 4.8948 0.00000
403 5.0627 0.00000
404 5.0694 0.00000
405 5.2165 0.00000
406 5.2917 0.00000
407 5.3799 0.00000
408 5.4236 0.00000
409 5.4417 0.00000
410 5.4814 0.00000
411 5.5035 0.00000
412 5.5563 0.00000
413 5.6273 0.00000
414 5.7456 0.00000
415 5.7656 0.00000
416 5.8695 0.00000
417 5.9023 0.00000
418 5.9516 0.00000
419 5.9681 0.00000
420 5.9894 0.00000
421 5.9989 0.00000
422 6.0103 0.00000
423 6.0220 0.00000
424 6.0448 0.00000
425 6.0674 0.00000
426 6.1292 0.00000
427 6.2096 0.00000
428 6.3653 0.00000
429 6.4717 0.00000
430 6.5028 0.00000
431 6.5192 0.00000
432 6.6080 0.00000
433 6.6690 0.00000
434 6.7031 0.00000
435 6.7520 0.00000
436 6.7868 0.00000
437 6.8077 0.00000
438 6.8352 0.00000
439 6.9043 0.00000
440 6.9528 0.00000
441 6.9726 0.00000
442 7.0504 0.00000
443 7.1022 0.00000
444 7.1583 0.00000
445 7.2435 0.00000
446 7.3652 0.00000
447 8.0262 0.00000
448 8.4788 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.6502 1.00000
2 -21.6540 1.00000
3 -21.2508 1.00000
4 -20.6274 1.00000
5 -12.6857 1.00000
6 -9.7528 1.00000
7 -9.5552 1.00000
8 -9.4640 1.00000
9 -8.8767 1.00000
10 -8.2681 1.00000
11 -8.2649 1.00000
12 -8.2079 1.00000
13 -7.8281 1.00000
14 -7.5485 1.00000
15 -7.3806 1.00000
16 -7.3722 1.00000
17 -7.2543 1.00000
18 -7.2094 1.00000
19 -7.0853 1.00000
20 -7.0484 1.00000
21 -7.0422 1.00000
22 -7.0391 1.00000
23 -7.0181 1.00000
24 -6.8674 1.00000
25 -6.8554 1.00000
26 -6.8021 1.00000
27 -6.7225 1.00000
28 -6.7012 1.00000
29 -6.6794 1.00000
30 -6.6476 1.00000
31 -6.6327 1.00000
32 -6.6104 1.00000
33 -6.5280 1.00000
34 -6.5138 1.00000
35 -6.4748 1.00000
36 -6.4177 1.00000
37 -6.4113 1.00000
38 -6.3901 1.00000
39 -6.3065 1.00000
40 -6.2994 1.00000
41 -6.2932 1.00000
42 -6.2753 1.00000
43 -6.2638 1.00000
44 -6.1622 1.00000
45 -6.1573 1.00000
46 -6.1434 1.00000
47 -6.1023 1.00000
48 -6.0536 1.00000
49 -6.0444 1.00000
50 -5.9861 1.00000
51 -5.9823 1.00000
52 -5.9603 1.00000
53 -5.9538 1.00000
54 -5.9364 1.00000
55 -5.9295 1.00000
56 -5.9138 1.00000
57 -5.9094 1.00000
58 -5.8969 1.00000
59 -5.8928 1.00000
60 -5.8850 1.00000
61 -5.8813 1.00000
62 -5.8800 1.00000
63 -5.8709 1.00000
64 -5.8000 1.00000
65 -5.7946 1.00000
66 -5.7328 1.00000
67 -5.7251 1.00000
68 -5.6738 1.00000
69 -5.6627 1.00000
70 -5.6256 1.00000
71 -5.5926 1.00000
72 -5.5457 1.00000
73 -5.5412 1.00000
74 -5.5324 1.00000
75 -5.5136 1.00000
76 -5.4746 1.00000
77 -5.4694 1.00000
78 -5.3446 1.00000
79 -5.3433 1.00000
80 -5.2529 1.00000
81 -5.2289 1.00000
82 -5.1792 1.00000
83 -5.1665 1.00000
84 -5.1603 1.00000
85 -5.1233 1.00000
86 -5.1078 1.00000
87 -5.0925 1.00000
88 -5.0215 1.00000
89 -5.0101 1.00000
90 -4.9957 1.00000
91 -4.9913 1.00000
92 -4.9625 1.00000
93 -4.9476 1.00000
94 -4.9243 1.00000
95 -4.9179 1.00000
96 -4.8935 1.00000
97 -4.8312 1.00000
98 -4.8262 1.00000
99 -4.7874 1.00000
100 -4.7642 1.00000
101 -4.7463 1.00000
102 -4.7193 1.00000
103 -4.7072 1.00000
104 -4.6849 1.00000
105 -4.6814 1.00000
106 -4.6673 1.00000
107 -4.6436 1.00000
108 -4.5843 1.00000
109 -4.5635 1.00000
110 -4.5542 1.00000
111 -4.5335 1.00000
112 -4.5076 1.00000
113 -4.4978 1.00000
114 -4.4855 1.00000
115 -4.4469 1.00000
116 -4.4317 1.00000
117 -4.4018 1.00000
118 -4.3149 1.00000
119 -4.3083 1.00000
120 -4.2955 1.00000
121 -4.2641 1.00000
122 -4.2511 1.00000
123 -4.1893 1.00000
124 -4.1790 1.00000
125 -4.1211 1.00000
126 -4.1095 1.00000
127 -4.0975 1.00000
128 -4.0904 1.00000
129 -4.0745 1.00000
130 -4.0665 1.00000
131 -4.0136 1.00000
132 -3.9978 1.00000
133 -3.9960 1.00000
134 -3.9924 1.00000
135 -3.9844 1.00000
136 -3.9610 1.00000
137 -3.9374 1.00000
138 -3.9346 1.00000
139 -3.9197 1.00000
140 -3.9054 1.00000
141 -3.8983 1.00000
142 -3.8788 1.00000
143 -3.8732 1.00000
144 -3.8456 1.00000
145 -3.8290 1.00000
146 -3.8134 1.00000
147 -3.7895 1.00000
148 -3.7124 1.00000
149 -3.7058 1.00000
150 -3.6931 1.00000
151 -3.6903 1.00000
152 -3.6828 1.00000
153 -3.6791 1.00000
154 -3.6551 1.00000
155 -3.6119 1.00000
156 -3.6089 1.00000
157 -3.5915 1.00000
158 -3.5737 1.00000
159 -3.5701 1.00000
160 -3.5385 1.00000
161 -3.5329 1.00000
162 -3.5034 1.00000
163 -3.4972 1.00000
164 -3.4938 1.00000
165 -3.4865 1.00000
166 -3.4814 1.00000
167 -3.4694 1.00000
168 -3.4511 1.00000
169 -3.4462 1.00000
170 -3.4282 1.00000
171 -3.3775 1.00000
172 -3.3737 1.00000
173 -3.3557 1.00000
174 -3.3514 1.00000
175 -3.3364 1.00000
176 -3.3319 1.00000
177 -3.3198 1.00000
178 -3.3134 1.00000
179 -3.2959 1.00000
180 -3.2862 1.00000
181 -3.2812 1.00000
182 -3.2290 1.00000
183 -3.2198 1.00000
184 -3.2065 1.00000
185 -3.1807 1.00000
186 -3.1725 1.00000
187 -3.1662 1.00000
188 -3.1569 1.00000
189 -3.1355 1.00000
190 -3.1326 1.00000
191 -3.1285 1.00000
192 -3.1116 1.00000
193 -3.1058 1.00000
194 -3.1007 1.00000
195 -3.0972 1.00000
196 -3.0900 1.00000
197 -3.0719 1.00000
198 -3.0396 1.00000
199 -3.0205 1.00000
200 -2.9425 1.00000
201 -2.9241 1.00000
202 -2.9172 1.00000
203 -2.8529 1.00000
204 -2.8477 1.00000
205 -2.8320 1.00000
206 -2.8212 1.00000
207 -2.8120 1.00000
208 -2.7911 1.00000
209 -2.7232 1.00000
210 -2.7156 1.00000
211 -2.7103 1.00000
212 -2.6990 1.00000
213 -2.6921 1.00000
214 -2.6872 1.00000
215 -2.5805 1.00000
216 -2.5471 1.00000
217 -2.5405 1.00000
218 -2.5337 1.00000
219 -2.5085 1.00000
220 -2.4958 1.00000
221 -2.4678 1.00000
222 -2.3769 1.00000
223 -2.3704 1.00000
224 -2.3642 1.00000
225 -2.3597 1.00000
226 -2.3573 1.00000
227 -2.3523 1.00000
228 -2.3450 1.00000
229 -2.3388 1.00000
230 -2.3339 1.00000
231 -2.3254 1.00000
232 -2.3158 1.00000
233 -2.2890 1.00000
234 -2.2548 1.00000
235 -2.2529 1.00000
236 -2.2408 1.00000
237 -2.2292 1.00000
238 -2.1671 1.00000
239 -2.1596 1.00000
240 -2.1539 1.00000
241 -2.1440 1.00000
242 -2.1094 1.00000
243 -2.0874 1.00000
244 -2.0639 1.00000
245 -2.0123 1.00000
246 -1.9850 1.00000
247 -1.9510 1.00000
248 -1.9484 1.00000
249 -1.9072 1.00000
250 -1.9014 1.00000
251 -1.8974 1.00000
252 -1.8768 1.00000
253 -1.8026 1.00000
254 -1.7983 1.00000
255 -1.7723 1.00000
256 -1.7626 1.00000
257 -1.7009 1.00000
258 -1.6958 1.00000
259 -1.6105 1.00000
260 -1.6034 1.00000
261 -1.5968 1.00000
262 -1.5763 1.00000
263 -1.5711 1.00000
264 -1.5540 1.00000
265 -1.5505 1.00000
266 -1.5038 1.00000
267 -1.4916 1.00000
268 -1.4161 1.00000
269 -1.4081 1.00000
270 -1.3936 1.00000
271 -1.3858 1.00000
272 -1.3818 1.00000
273 -1.3700 1.00000
274 -1.3337 1.00000
275 -1.3288 1.00000
276 -1.3123 1.00000
277 -1.3025 1.00000
278 -1.2984 1.00000
279 -1.2888 1.00000
280 -1.2849 1.00000
281 -1.2672 1.00000
282 -1.2481 1.00000
283 -1.2408 1.00000
284 -1.2177 1.00000
285 -1.1938 1.00000
286 -1.1846 1.00000
287 -1.1735 1.00000
288 -1.1487 1.00000
289 -1.1205 1.00000
290 -1.0923 1.00000
291 -1.0888 1.00000
292 -1.0497 1.00000
293 -1.0369 1.00000
294 -1.0288 1.00000
295 -1.0247 1.00000
296 -1.0155 1.00000
297 -0.9828 1.00000
298 -0.8728 1.00000
299 -0.8611 1.00000
300 -0.8330 1.00000
301 -0.8255 1.00000
302 -0.8141 1.00000
303 -0.8090 1.00000
304 -0.7829 1.00000
305 -0.7639 1.00000
306 -0.7408 1.00000
307 -0.7057 1.00000
308 -0.6917 1.00000
309 -0.6747 1.00000
310 -0.6470 1.00000
311 -0.6253 1.00000
312 -0.6243 1.00000
313 -0.6027 1.00000
314 -0.5742 1.00000
315 -0.5613 1.00000
316 -0.5548 1.00000
317 -0.5152 1.00000
318 -0.5081 1.00000
319 -0.5009 1.00000
320 -0.4876 1.00000
321 -0.4467 1.00000
322 -0.4376 1.00000
323 -0.4067 1.00000
324 -0.4036 1.00000
325 -0.3857 1.00000
326 -0.3810 1.00000
327 -0.3753 1.00000
328 -0.3592 1.00001
329 -0.3566 1.00001
330 -0.3299 1.00030
331 -0.3249 1.00049
332 -0.3127 1.00152
333 -0.3109 1.00177
334 -0.2953 1.00588
335 -0.2934 1.00671
336 -0.2397 1.02269
337 -0.1998 0.65007
338 -0.1828 0.36720
339 -0.1717 0.20211
340 -0.1600 0.07365
341 -0.1245 -0.03408
342 -0.1170 -0.02871
343 -0.1111 -0.02343
344 -0.1097 -0.02213
345 -0.1052 -0.01809
346 -0.0976 -0.01211
347 -0.0789 -0.00346
348 -0.0771 -0.00300
349 0.0499 -0.00000
350 0.0752 -0.00000
351 0.0780 -0.00000
352 0.1039 -0.00000
353 0.1201 -0.00000
354 0.1346 -0.00000
355 0.1510 -0.00000
356 0.1542 -0.00000
357 0.3676 -0.00000
358 0.4659 -0.00000
359 0.4797 -0.00000
360 0.4824 -0.00000
361 0.5649 -0.00000
362 0.6271 -0.00000
363 0.6575 -0.00000
364 0.6687 -0.00000
365 0.7665 -0.00000
366 1.2965 0.00000
367 1.4168 0.00000
368 1.4260 0.00000
369 1.5064 0.00000
370 1.5735 0.00000
371 1.6798 0.00000
372 1.7428 0.00000
373 1.7873 0.00000
374 1.7916 0.00000
375 1.8852 0.00000
376 2.0024 0.00000
377 2.1098 0.00000
378 2.1197 0.00000
379 2.2894 0.00000
380 2.3034 0.00000
381 2.7295 0.00000
382 2.7751 0.00000
383 2.7960 0.00000
384 2.8393 0.00000
385 2.9903 0.00000
386 3.0790 0.00000
387 3.3342 0.00000
388 3.3360 0.00000
389 3.3545 0.00000
390 3.3831 0.00000
391 3.6617 0.00000
392 3.8311 0.00000
393 3.9368 0.00000
394 3.9860 0.00000
395 3.9986 0.00000
396 4.0936 0.00000
397 4.1209 0.00000
398 4.1425 0.00000
399 4.2648 0.00000
400 4.2955 0.00000
401 4.7867 0.00000
402 4.9096 0.00000
403 5.0644 0.00000
404 5.0705 0.00000
405 5.2453 0.00000
406 5.2729 0.00000
407 5.3777 0.00000
408 5.4079 0.00000
409 5.4321 0.00000
410 5.4645 0.00000
411 5.4979 0.00000
412 5.5333 0.00000
413 5.6532 0.00000
414 5.7492 0.00000
415 5.7815 0.00000
416 5.8436 0.00000
417 5.9225 0.00000
418 5.9476 0.00000
419 5.9717 0.00000
420 5.9926 0.00000
421 6.0040 0.00000
422 6.0062 0.00000
423 6.0267 0.00000
424 6.0438 0.00000
425 6.1084 0.00000
426 6.1242 0.00000
427 6.1755 0.00000
428 6.3621 0.00000
429 6.4821 0.00000
430 6.4984 0.00000
431 6.5412 0.00000
432 6.5908 0.00000
433 6.6747 0.00000
434 6.7434 0.00000
435 6.7517 0.00000
436 6.7873 0.00000
437 6.8009 0.00000
438 6.8419 0.00000
439 6.9031 0.00000
440 6.9568 0.00000
441 7.0052 0.00000
442 7.0805 0.00000
443 7.1126 0.00000
444 7.1894 0.00000
445 7.2767 0.00000
446 7.5152 0.00000
447 8.0172 0.00000
448 8.3479 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.6503 1.00000
2 -21.6541 1.00000
3 -21.2509 1.00000
4 -20.6274 1.00000
5 -12.6857 1.00000
6 -9.7520 1.00000
7 -9.4647 1.00000
8 -9.0979 1.00000
9 -9.0904 1.00000
10 -9.0850 1.00000
11 -7.8994 1.00000
12 -7.7584 1.00000
13 -7.7432 1.00000
14 -7.6833 1.00000
15 -7.4029 1.00000
16 -7.3907 1.00000
17 -7.3874 1.00000
18 -7.1969 1.00000
19 -6.9421 1.00000
20 -6.9215 1.00000
21 -6.9192 1.00000
22 -6.9175 1.00000
23 -6.9128 1.00000
24 -6.9080 1.00000
25 -6.7657 1.00000
26 -6.6418 1.00000
27 -6.6340 1.00000
28 -6.6196 1.00000
29 -6.6149 1.00000
30 -6.6090 1.00000
31 -6.5798 1.00000
32 -6.5579 1.00000
33 -6.5559 1.00000
34 -6.5517 1.00000
35 -6.5490 1.00000
36 -6.5435 1.00000
37 -6.5185 1.00000
38 -6.4109 1.00000
39 -6.4082 1.00000
40 -6.4035 1.00000
41 -6.4016 1.00000
42 -6.3988 1.00000
43 -6.3675 1.00000
44 -6.3537 1.00000
45 -6.3503 1.00000
46 -6.3116 1.00000
47 -6.1172 1.00000
48 -6.1093 1.00000
49 -6.1067 1.00000
50 -6.1022 1.00000
51 -6.0998 1.00000
52 -6.0976 1.00000
53 -5.9868 1.00000
54 -5.9833 1.00000
55 -5.9757 1.00000
56 -5.9200 1.00000
57 -5.9153 1.00000
58 -5.9081 1.00000
59 -5.9064 1.00000
60 -5.9047 1.00000
61 -5.8874 1.00000
62 -5.6754 1.00000
63 -5.6309 1.00000
64 -5.6255 1.00000
65 -5.6105 1.00000
66 -5.6069 1.00000
67 -5.6053 1.00000
68 -5.6029 1.00000
69 -5.5999 1.00000
70 -5.5964 1.00000
71 -5.5890 1.00000
72 -5.5641 1.00000
73 -5.5611 1.00000
74 -5.5344 1.00000
75 -5.4702 1.00000
76 -5.4667 1.00000
77 -5.4612 1.00000
78 -5.4604 1.00000
79 -5.4578 1.00000
80 -5.4551 1.00000
81 -5.3470 1.00000
82 -5.3388 1.00000
83 -5.3318 1.00000
84 -5.1883 1.00000
85 -5.1277 1.00000
86 -5.1142 1.00000
87 -5.0970 1.00000
88 -5.0325 1.00000
89 -4.9902 1.00000
90 -4.9865 1.00000
91 -4.9836 1.00000
92 -4.9802 1.00000
93 -4.9775 1.00000
94 -4.9687 1.00000
95 -4.9594 1.00000
96 -4.9556 1.00000
97 -4.9465 1.00000
98 -4.9411 1.00000
99 -4.8536 1.00000
100 -4.8394 1.00000
101 -4.8372 1.00000
102 -4.7596 1.00000
103 -4.6942 1.00000
104 -4.6550 1.00000
105 -4.6485 1.00000
106 -4.6436 1.00000
107 -4.6381 1.00000
108 -4.6276 1.00000
109 -4.6193 1.00000
110 -4.5625 1.00000
111 -4.4937 1.00000
112 -4.4905 1.00000
113 -4.4513 1.00000
114 -4.3659 1.00000
115 -4.3633 1.00000
116 -4.3516 1.00000
117 -4.2701 1.00000
118 -4.2683 1.00000
119 -4.2646 1.00000
120 -4.2608 1.00000
121 -4.2586 1.00000
122 -4.2564 1.00000
123 -4.2516 1.00000
124 -4.2491 1.00000
125 -4.2449 1.00000
126 -4.2392 1.00000
127 -4.2364 1.00000
128 -4.2195 1.00000
129 -4.0194 1.00000
130 -3.9821 1.00000
131 -3.9715 1.00000
132 -3.9654 1.00000
133 -3.9393 1.00000
134 -3.9351 1.00000
135 -3.9306 1.00000
136 -3.9279 1.00000
137 -3.9205 1.00000
138 -3.9082 1.00000
139 -3.8832 1.00000
140 -3.8663 1.00000
141 -3.8214 1.00000
142 -3.8035 1.00000
143 -3.7982 1.00000
144 -3.7844 1.00000
145 -3.7824 1.00000
146 -3.7777 1.00000
147 -3.7679 1.00000
148 -3.6961 1.00000
149 -3.6948 1.00000
150 -3.6898 1.00000
151 -3.6863 1.00000
152 -3.6820 1.00000
153 -3.6814 1.00000
154 -3.6721 1.00000
155 -3.6650 1.00000
156 -3.6510 1.00000
157 -3.6186 1.00000
158 -3.6120 1.00000
159 -3.6101 1.00000
160 -3.6039 1.00000
161 -3.5982 1.00000
162 -3.5867 1.00000
163 -3.5501 1.00000
164 -3.5414 1.00000
165 -3.5280 1.00000
166 -3.4808 1.00000
167 -3.4746 1.00000
168 -3.4401 1.00000
169 -3.4050 1.00000
170 -3.4025 1.00000
171 -3.3969 1.00000
172 -3.3933 1.00000
173 -3.3881 1.00000
174 -3.3865 1.00000
175 -3.3842 1.00000
176 -3.3815 1.00000
177 -3.3688 1.00000
178 -3.3532 1.00000
179 -3.3475 1.00000
180 -3.3406 1.00000
181 -3.3096 1.00000
182 -3.3076 1.00000
183 -3.2982 1.00000
184 -3.2582 1.00000
185 -3.2516 1.00000
186 -3.2402 1.00000
187 -3.2228 1.00000
188 -3.2180 1.00000
189 -3.2063 1.00000
190 -3.1778 1.00000
191 -3.1475 1.00000
192 -3.1068 1.00000
193 -3.0746 1.00000
194 -3.0732 1.00000
195 -3.0694 1.00000
196 -3.0553 1.00000
197 -2.9752 1.00000
198 -2.9696 1.00000
199 -2.9554 1.00000
200 -2.9529 1.00000
201 -2.9466 1.00000
202 -2.9294 1.00000
203 -2.8917 1.00000
204 -2.8820 1.00000
205 -2.8571 1.00000
206 -2.8055 1.00000
207 -2.7757 1.00000
208 -2.7715 1.00000
209 -2.6967 1.00000
210 -2.6790 1.00000
211 -2.6607 1.00000
212 -2.6564 1.00000
213 -2.5348 1.00000
214 -2.4121 1.00000
215 -2.4002 1.00000
216 -2.3724 1.00000
217 -2.3259 1.00000
218 -2.3209 1.00000
219 -2.3157 1.00000
220 -2.3142 1.00000
221 -2.3092 1.00000
222 -2.3023 1.00000
223 -2.2840 1.00000
224 -2.2768 1.00000
225 -2.2709 1.00000
226 -2.2284 1.00000
227 -2.2157 1.00000
228 -2.2131 1.00000
229 -2.2024 1.00000
230 -2.1794 1.00000
231 -2.1754 1.00000
232 -2.1657 1.00000
233 -2.1618 1.00000
234 -2.1557 1.00000
235 -2.1479 1.00000
236 -2.1393 1.00000
237 -2.1309 1.00000
238 -2.1251 1.00000
239 -2.0575 1.00000
240 -2.0486 1.00000
241 -2.0402 1.00000
242 -2.0307 1.00000
243 -2.0248 1.00000
244 -2.0203 1.00000
245 -2.0035 1.00000
246 -1.9789 1.00000
247 -1.9161 1.00000
248 -1.9053 1.00000
249 -1.9020 1.00000
250 -1.8935 1.00000
251 -1.8878 1.00000
252 -1.8834 1.00000
253 -1.8740 1.00000
254 -1.8652 1.00000
255 -1.8571 1.00000
256 -1.8432 1.00000
257 -1.8301 1.00000
258 -1.8130 1.00000
259 -1.7984 1.00000
260 -1.7936 1.00000
261 -1.7862 1.00000
262 -1.5745 1.00000
263 -1.5555 1.00000
264 -1.5098 1.00000
265 -1.4579 1.00000
266 -1.4533 1.00000
267 -1.4471 1.00000
268 -1.4041 1.00000
269 -1.3978 1.00000
270 -1.3904 1.00000
271 -1.3884 1.00000
272 -1.3846 1.00000
273 -1.3613 1.00000
274 -1.2950 1.00000
275 -1.2899 1.00000
276 -1.2681 1.00000
277 -1.1899 1.00000
278 -1.1824 1.00000
279 -1.1773 1.00000
280 -1.1722 1.00000
281 -1.1681 1.00000
282 -1.1670 1.00000
283 -1.1518 1.00000
284 -1.1455 1.00000
285 -1.1198 1.00000
286 -1.0581 1.00000
287 -1.0412 1.00000
288 -1.0291 1.00000
289 -1.0246 1.00000
290 -1.0198 1.00000
291 -1.0170 1.00000
292 -1.0108 1.00000
293 -1.0066 1.00000
294 -1.0052 1.00000
295 -1.0009 1.00000
296 -0.9955 1.00000
297 -0.9752 1.00000
298 -0.9669 1.00000
299 -0.9655 1.00000
300 -0.9564 1.00000
301 -0.9119 1.00000
302 -0.9030 1.00000
303 -0.8762 1.00000
304 -0.7992 1.00000
305 -0.7314 1.00000
306 -0.7274 1.00000
307 -0.7147 1.00000
308 -0.7073 1.00000
309 -0.7035 1.00000
310 -0.6633 1.00000
311 -0.6074 1.00000
312 -0.6042 1.00000
313 -0.5963 1.00000
314 -0.5398 1.00000
315 -0.5327 1.00000
316 -0.5244 1.00000
317 -0.5221 1.00000
318 -0.5175 1.00000
319 -0.5021 1.00000
320 -0.4922 1.00000
321 -0.4862 1.00000
322 -0.4763 1.00000
323 -0.4363 1.00000
324 -0.4301 1.00000
325 -0.4228 1.00000
326 -0.4206 1.00000
327 -0.4124 1.00000
328 -0.4040 1.00000
329 -0.3870 1.00000
330 -0.3778 1.00000
331 -0.3704 1.00000
332 -0.3657 1.00000
333 -0.3632 1.00001
334 -0.3573 1.00001
335 -0.3553 1.00002
336 -0.3527 1.00002
337 -0.3485 1.00004
338 -0.3473 1.00004
339 -0.3424 1.00008
340 -0.3263 1.00043
341 -0.3143 1.00132
342 -0.3105 1.00184
343 -0.1915 0.51235
344 -0.0890 -0.00712
345 -0.0800 -0.00374
346 -0.0759 -0.00274
347 -0.0717 -0.00193
348 -0.0636 -0.00096
349 -0.0460 -0.00017
350 -0.0281 -0.00002
351 -0.0232 -0.00001
352 0.0082 -0.00000
353 0.2493 -0.00000
354 0.2531 -0.00000
355 0.2673 -0.00000
356 0.2709 -0.00000
357 0.2730 -0.00000
358 0.2787 -0.00000
359 0.4793 -0.00000
360 0.4861 -0.00000
361 0.4949 -0.00000
362 0.4983 -0.00000
363 0.5018 -0.00000
364 0.5039 -0.00000
365 0.5988 -0.00000
366 0.6154 -0.00000
367 0.6824 -0.00000
368 1.0219 -0.00000
369 1.0364 -0.00000
370 1.1549 0.00000
371 1.4877 0.00000
372 1.5172 0.00000
373 1.5398 0.00000
374 1.5431 0.00000
375 1.5537 0.00000
376 1.7039 0.00000
377 2.5517 0.00000
378 2.5822 0.00000
379 2.6406 0.00000
380 2.6906 0.00000
381 2.7088 0.00000
382 2.8455 0.00000
383 3.1008 0.00000
384 3.1073 0.00000
385 3.1139 0.00000
386 3.5461 0.00000
387 3.5770 0.00000
388 3.5868 0.00000
389 3.6319 0.00000
390 3.7830 0.00000
391 3.8136 0.00000
392 3.8244 0.00000
393 3.8456 0.00000
394 3.9346 0.00000
395 4.0146 0.00000
396 4.0472 0.00000
397 4.0716 0.00000
398 4.1258 0.00000
399 4.4473 0.00000
400 4.4560 0.00000
401 4.4758 0.00000
402 4.6839 0.00000
403 4.7392 0.00000
404 4.7573 0.00000
405 4.7661 0.00000
406 4.9796 0.00000
407 5.2836 0.00000
408 5.3738 0.00000
409 5.4013 0.00000
410 5.4731 0.00000
411 5.5186 0.00000
412 5.5381 0.00000
413 5.7081 0.00000
414 5.7741 0.00000
415 5.7885 0.00000
416 5.8223 0.00000
417 5.8649 0.00000
418 5.8835 0.00000
419 5.9251 0.00000
420 6.0052 0.00000
421 6.0383 0.00000
422 6.0895 0.00000
423 6.1541 0.00000
424 6.3362 0.00000
425 6.3566 0.00000
426 6.3880 0.00000
427 6.4091 0.00000
428 6.4396 0.00000
429 6.4763 0.00000
430 6.4998 0.00000
431 6.5198 0.00000
432 6.5795 0.00000
433 6.6361 0.00000
434 6.6532 0.00000
435 6.6657 0.00000
436 6.6971 0.00000
437 6.8243 0.00000
438 6.9399 0.00000
439 7.0026 0.00000
440 7.1617 0.00000
441 7.3219 0.00000
442 7.6442 0.00000
443 7.6574 0.00000
444 7.6802 0.00000
445 7.7937 0.00000
446 7.8184 0.00000
447 8.2576 0.00000
448 9.0747 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
-6.682 0.000 0.000 -0.012 0.000 -6.780 0.000 0.000
0.000 -6.565 -0.001 -0.000 -0.011 0.000 -6.665 -0.001
0.000 -0.001 -6.558 0.000 0.001 0.000 -0.001 -6.659
-0.012 -0.000 0.000 -6.567 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 0.000 -6.682 0.000 -0.011 0.001
-6.780 0.000 0.000 -0.012 0.000 -6.861 0.000 0.000
0.000 -6.665 -0.001 -0.000 -0.011 0.000 -6.749 -0.001
0.000 -0.001 -6.659 0.000 0.001 0.000 -0.001 -6.743
-0.012 -0.000 0.000 -6.668 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.001 0.000 -6.779 0.000 -0.011 0.001
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.053 -0.000 0.001 0.000 0.000 -0.052
0.000 -0.002 -0.000 0.000 0.000 0.000 -0.001 -0.000
0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.006
0.001 0.000 -0.000 -0.002 0.000 0.001 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000
0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.682 0.000 0.000 -0.012 0.000 -6.780 0.000 0.000
0.000 -6.565 -0.001 -0.000 -0.011 0.000 -6.665 -0.001
0.000 -0.001 -6.558 0.000 0.001 0.000 -0.001 -6.659
-0.012 -0.000 0.000 -6.567 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 0.000 -6.682 0.000 -0.011 0.001
-6.780 0.000 0.000 -0.012 0.000 -6.861 0.000 0.000
0.000 -6.665 -0.001 -0.000 -0.011 0.000 -6.749 -0.001
0.000 -0.001 -6.659 0.000 0.001 0.000 -0.001 -6.743
-0.012 -0.000 0.000 -6.668 0.000 -0.011 -0.000 0.000
0.000 -0.011 0.001 0.000 -6.779 0.000 -0.011 0.001
0.000 0.000 -0.036 -0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.053 -0.000 0.001 0.000 0.000 -0.052
0.000 -0.002 -0.000 0.000 0.000 0.000 -0.001 -0.000
0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.006
0.001 0.000 -0.000 -0.002 0.000 0.001 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000
0.000 0.000 -0.006 0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000
total augmentation occupancy for first ion, spin component: 1
3.150 -0.001 0.004 -0.225 0.003 -2.116 0.001 -0.002 0.047 -0.002 -0.001 0.001 -0.001 -0.000 -0.050 0.000
-0.001 4.044 -0.020 -0.005 -0.226 0.001 -2.230 0.013 0.003 0.056 -0.004 0.002 -0.263 -0.000 -0.001 0.015
0.004 -0.020 4.317 0.006 -0.001 -0.002 0.013 -2.742 -0.004 0.001 0.855 -0.141 -0.001 -0.322 -0.000 -0.000
-0.225 -0.005 0.006 4.001 -0.001 0.055 0.003 -0.004 -2.203 0.000 0.001 0.000 -0.001 -0.001 -0.265 0.000
0.003 -0.226 -0.001 -0.001 3.155 -0.002 0.048 0.000 0.000 -2.120 -0.002 0.001 -0.050 -0.001 -0.000 0.003
-2.116 0.001 -0.002 0.055 -0.002 2.713 -0.000 0.001 0.073 0.001 0.000 -0.000 0.000 0.000 0.049 0.000
0.001 -2.230 0.013 0.003 0.048 -0.000 2.250 -0.008 -0.002 0.072 0.003 -0.001 0.250 0.000 0.001 -0.017
-0.002 0.013 -2.742 -0.004 0.000 0.001 -0.008 2.941 0.003 -0.000 -0.745 0.099 0.001 0.377 0.000 -0.000
0.047 0.003 -0.004 -2.203 0.000 0.073 -0.002 0.003 2.232 -0.000 -0.000 -0.000 0.000 0.001 0.251 -0.000
-0.002 0.056 0.001 0.000 -2.120 0.001 0.072 -0.000 -0.000 2.719 0.001 0.000 0.050 0.001 0.000 -0.003
-0.001 -0.004 0.855 0.001 -0.002 0.000 0.003 -0.745 -0.000 0.001 2.317 -0.469 -0.000 0.189 -0.000 0.000
0.001 0.002 -0.141 0.000 0.001 -0.000 -0.001 0.099 -0.000 0.000 -0.469 0.118 -0.000 -0.068 -0.000 0.000
-0.001 -0.263 -0.001 -0.001 -0.050 0.000 0.250 0.001 0.000 0.050 -0.000 -0.000 0.279 0.000 0.000 -0.014
-0.000 -0.000 -0.322 -0.001 -0.001 0.000 0.000 0.377 0.001 0.001 0.189 -0.068 0.000 0.153 0.000 -0.000
-0.050 -0.001 -0.000 -0.265 -0.000 0.049 0.001 0.000 0.251 0.000 -0.000 -0.000 0.000 0.000 0.280 -0.000
0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 -0.000 -0.000 -0.003 0.000 0.000 -0.014 -0.000 -0.000 0.001
0.000 0.000 0.007 0.000 0.000 -0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 -0.000 -0.009 -0.000 0.000
0.003 0.000 0.000 0.015 0.000 -0.003 -0.000 -0.000 -0.017 0.000 0.000 0.000 -0.000 -0.000 -0.014 0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.86111
E6 (eV) : -20.0288
E8 (eV) : -17.8323
% E8 : 47.10
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65238 1353.65238 1353.65238
Ewald 392785.37654392566.99653************ -243.06500 -170.34441 146.23422
Hartree403081.66982402874.72742************ -201.44063 -138.53217 106.57551
E(xc) -2991.77503 -2991.66682 -3010.07566 -0.14746 -0.21280 0.13057
Local ************************814619.02809 442.57032 310.89025 -246.59867
n-local 305.85139 302.71306 246.79072 0.33820 1.68056 1.75575
augment 3337.88908 3338.61082 3447.94646 -0.15941 -0.83079 -0.66330
Kinetic 9876.45101 9864.64993 10146.48747 1.13671 -1.75823 -6.75444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83250 -39.77743 -26.92835 0.02690 0.01817 -0.01263
-------------------------------------------------------------------------------------
Total -67.11520 -65.52139 -0.19425 -0.74037 0.91058 0.66700
in kB -34.76950 -33.94382 -0.10063 -0.38355 0.47173 0.34555
external pressure = -22.94 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
11.086898360 0.000000000 0.000000000 0.090196552 -0.052074996 0.000000000
5.543448630 9.601535950 0.000000000 0.000000000 0.104150003 0.000000000
0.000000000 0.000000000 29.052413270 0.000000000 0.000000000 0.034420548
length of vectors
11.086898360 11.086898363 29.052413270 0.104150003 0.104150003 0.034420548
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.178E+00 -.436E+00 0.288E+04 0.165E+00 0.426E+00 -.288E+04 0.101E-01 0.103E-01 -.108E+01 0.827E-03 0.180E-03 0.148E-02
0.146E+00 0.294E+00 0.288E+04 -.155E+00 -.277E+00 -.288E+04 0.114E-01 -.998E-02 -.101E+01 0.761E-04 -.301E-03 0.138E-02
0.996E+00 -.467E+00 0.288E+04 -.970E+00 0.451E+00 -.288E+04 -.256E-01 0.190E-01 -.105E+01 -.150E-03 0.573E-03 0.916E-03
0.112E+01 0.815E+00 0.288E+04 -.113E+01 -.781E+00 -.288E+04 0.763E-03 -.344E-01 -.105E+01 -.101E-02 -.665E-05 0.150E-02
-.535E+00 -.502E+00 0.288E+04 0.504E+00 0.476E+00 -.288E+04 0.307E-01 0.288E-01 -.107E+01 -.199E-03 0.418E-03 0.132E-02
0.414E+00 0.217E+01 0.288E+04 -.408E+00 -.208E+01 -.288E+04 -.610E-02 -.825E-01 -.106E+01 -.357E-03 -.791E-03 0.154E-02
0.110E+01 -.301E+00 0.288E+04 -.104E+01 0.273E+00 -.288E+04 -.664E-01 0.335E-01 -.106E+01 0.608E-03 -.298E-03 0.101E-02
0.392E-01 0.470E+00 0.288E+04 -.634E-01 -.459E+00 -.288E+04 0.266E-01 -.435E-02 -.107E+01 -.723E-03 -.305E-03 0.130E-02
-.402E+00 0.477E+00 0.288E+04 0.428E+00 -.452E+00 -.288E+04 -.189E-01 -.233E-01 -.106E+01 -.341E-04 -.186E-03 0.138E-02
-.968E+00 -.104E+01 0.288E+04 0.949E+00 0.102E+01 -.288E+04 0.199E-01 0.292E-01 -.105E+01 -.113E-04 0.905E-03 0.123E-02
-.845E+00 -.554E-01 0.288E+04 0.840E+00 0.557E-01 -.288E+04 0.237E-02 0.612E-02 -.101E+01 0.963E-03 -.563E-03 0.131E-02
0.174E+00 -.751E+00 0.288E+04 -.163E+00 0.768E+00 -.288E+04 -.639E-02 -.167E-01 -.961E+00 -.666E-03 0.125E-02 0.732E-03
0.112E+00 0.831E+00 0.288E+04 -.778E-01 -.819E+00 -.288E+04 -.340E-01 -.586E-02 -.108E+01 0.693E-03 -.110E-02 0.900E-03
0.296E+00 -.400E+00 0.288E+04 -.270E+00 0.417E+00 -.288E+04 -.236E-01 -.101E-01 -.105E+01 0.118E-03 0.980E-04 0.190E-03
-.580E+00 0.244E+00 0.288E+04 0.567E+00 -.231E+00 -.288E+04 0.157E-01 -.105E-01 -.101E+01 0.387E-03 -.620E-03 0.668E-03
-.728E+00 -.841E+00 0.288E+04 0.694E+00 0.837E+00 -.288E+04 0.408E-01 0.688E-02 -.105E+01 -.528E-03 0.744E-03 0.552E-03
0.159E+00 -.112E+01 0.107E+04 -.147E+00 0.114E+01 -.107E+04 -.133E-01 -.231E-01 -.419E+00 0.249E-04 -.113E-04 0.446E-02
-.162E+01 0.127E-01 0.108E+04 0.163E+01 -.429E-02 -.108E+04 -.166E-01 -.144E-01 -.441E+00 0.717E-03 0.226E-03 0.502E-02
-.187E+01 -.157E+01 0.108E+04 0.184E+01 0.162E+01 -.108E+04 0.242E-01 -.504E-01 -.410E+00 0.667E-03 0.446E-03 0.517E-02
0.340E+01 0.479E+00 0.108E+04 -.336E+01 -.457E+00 -.108E+04 -.565E-01 -.309E-01 -.413E+00 -.139E-02 0.639E-03 0.430E-02
-.701E-01 0.126E+01 0.107E+04 0.602E-01 -.125E+01 -.107E+04 0.892E-02 -.156E-01 -.401E+00 -.306E-05 -.126E-02 0.478E-02
0.272E+01 0.325E+01 0.107E+04 -.270E+01 -.324E+01 -.107E+04 -.326E-01 -.242E-01 -.424E+00 -.120E-02 -.850E-03 0.470E-02
0.111E+01 -.891E+00 0.107E+04 -.110E+01 0.914E+00 -.107E+04 -.307E-02 -.294E-01 -.378E+00 -.750E-03 -.263E-03 0.531E-02
0.879E+00 0.201E+01 0.107E+04 -.838E+00 -.203E+01 -.107E+04 -.521E-01 0.670E-02 -.411E+00 -.697E-03 -.445E-03 0.520E-02
-.287E+01 -.162E+00 0.108E+04 0.282E+01 0.223E+00 -.108E+04 0.610E-01 -.558E-01 -.453E+00 0.134E-02 0.526E-03 0.415E-02
-.685E+00 -.575E+01 0.107E+04 0.681E+00 0.574E+01 -.107E+04 0.114E-02 0.662E-02 -.384E+00 -.625E-04 0.177E-02 0.406E-02
0.127E+01 0.890E+00 0.108E+04 -.128E+01 -.892E+00 -.108E+04 0.137E-01 -.396E-02 -.402E+00 -.670E-03 0.896E-03 0.347E-02
0.233E+01 -.510E+01 0.107E+04 -.230E+01 0.510E+01 -.107E+04 -.240E-01 0.723E-02 -.379E+00 -.628E-03 0.128E-02 0.343E-02
-.258E+01 0.326E+01 0.108E+04 0.258E+01 -.325E+01 -.108E+04 0.806E-02 -.258E-01 -.448E+00 0.130E-02 -.818E-03 0.435E-02
-.905E+00 0.100E+01 0.107E+04 0.901E+00 -.102E+01 -.107E+04 0.475E-02 0.152E-01 -.439E+00 0.691E-03 -.974E-03 0.375E-02
-.905E+00 0.436E+01 0.108E+04 0.853E+00 -.434E+01 -.108E+04 0.598E-01 -.267E-01 -.423E+00 0.587E-03 -.121E-02 0.381E-02
-.444E-01 -.790E+00 0.107E+04 0.636E-01 0.679E+00 -.107E+04 -.188E-01 0.853E-01 -.458E+00 0.619E-04 0.652E-04 0.422E-02
0.125E+02 0.183E+02 -.745E+03 -.124E+02 -.182E+02 0.745E+03 -.438E-01 -.737E-01 0.314E+00 -.980E-03 -.111E-02 0.524E-02
0.180E+02 -.310E+01 -.746E+03 -.179E+02 0.315E+01 0.746E+03 -.111E+00 -.556E-01 0.288E+00 -.161E-02 0.567E-03 0.455E-02
0.884E+01 0.996E+01 -.758E+03 -.889E+01 -.994E+01 0.758E+03 0.165E-02 -.486E-01 0.474E+00 -.168E-02 -.824E-03 0.530E-02
-.230E+00 -.315E+01 -.757E+03 0.210E+00 0.308E+01 0.757E+03 0.176E-02 0.562E-01 0.475E+00 -.984E-03 0.129E-04 0.474E-02
0.432E+01 0.150E+02 -.761E+03 -.428E+01 -.150E+02 0.761E+03 -.309E-01 -.182E-01 0.440E+00 -.233E-03 -.152E-02 0.493E-02
-.513E+01 -.754E+01 -.767E+03 0.510E+01 0.751E+01 0.767E+03 0.356E-01 0.193E-01 0.449E+00 -.377E-03 -.422E-03 0.495E-02
0.323E+01 0.463E+01 -.768E+03 -.325E+01 -.464E+01 0.768E+03 0.191E-01 0.144E-01 0.463E+00 -.119E-02 -.121E-02 0.542E-02
0.715E+01 -.555E+01 -.763E+03 -.711E+01 0.557E+01 0.762E+03 -.365E-01 -.147E-01 0.403E+00 -.732E-03 0.436E-05 0.427E-02
-.163E+02 -.895E+01 -.741E+03 0.163E+02 0.887E+01 0.740E+03 0.227E-01 0.818E-01 0.484E+00 0.158E-02 0.766E-03 0.515E-02
-.777E+01 0.159E+02 -.734E+03 0.783E+01 -.158E+02 0.734E+03 -.392E-01 -.793E-01 0.512E+00 0.174E-02 -.367E-03 0.506E-02
-.163E+01 -.782E+01 -.739E+03 0.147E+01 0.795E+01 0.739E+03 0.159E+00 -.144E+00 0.145E+00 0.102E-02 0.138E-02 0.489E-02
-.131E+02 0.720E+01 -.760E+03 0.131E+02 -.719E+01 0.760E+03 0.420E-01 -.128E-01 0.405E+00 0.938E-03 -.667E-04 0.501E-02
-.671E+01 -.185E+02 -.753E+03 0.669E+01 0.185E+02 0.753E+03 0.233E-01 0.251E-01 0.445E+00 0.683E-03 0.120E-02 0.512E-02
-.325E+01 -.199E+01 -.766E+03 0.319E+01 0.199E+01 0.765E+03 0.501E-01 -.230E-01 0.500E+00 0.217E-03 0.682E-04 0.500E-02
0.491E+01 -.222E+02 -.771E+03 -.488E+01 0.218E+02 0.771E+03 -.395E-01 0.364E+00 0.205E-01 0.432E-03 0.173E-02 0.427E-02
-.437E+01 0.808E+01 -.757E+03 0.441E+01 -.805E+01 0.757E+03 -.370E-01 -.509E-01 0.531E+00 0.121E-02 -.194E-03 0.448E-02
0.261E+02 0.631E+02 -.243E+04 -.258E+02 -.635E+02 0.243E+04 -.344E+00 0.339E+00 0.118E+01 0.565E-03 -.276E-03 0.262E-02
0.355E+02 0.626E+02 -.260E+04 -.355E+02 -.626E+02 0.260E+04 -.173E-01 0.543E-01 0.107E+01 -.996E-03 -.124E-02 0.210E-02
0.786E+02 0.528E+02 -.254E+04 -.789E+02 -.534E+02 0.254E+04 0.282E+00 0.609E+00 0.136E+01 -.146E-02 -.950E-03 0.227E-02
-.488E+01 0.829E+02 -.256E+04 0.488E+01 -.829E+02 0.256E+04 0.686E-02 -.230E-01 0.766E+00 0.664E-03 -.539E-03 0.211E-02
0.354E+02 -.808E+02 -.242E+04 -.351E+02 0.812E+02 0.242E+04 -.327E+00 -.457E+00 0.195E+01 0.123E-03 0.100E-02 0.224E-02
0.188E+02 -.255E+02 -.260E+04 -.189E+02 0.258E+02 0.260E+04 0.118E+00 -.312E+00 0.101E+01 0.206E-03 0.664E-03 0.170E-02
0.532E+02 -.185E+02 -.258E+04 -.538E+02 0.186E+02 0.258E+04 0.571E+00 -.800E-01 0.135E+01 -.134E-02 0.412E-04 0.169E-02
0.824E+01 0.706E+01 -.263E+04 -.828E+01 -.701E+01 0.263E+04 0.364E-01 -.330E-01 0.100E+01 -.723E-03 -.472E-03 0.160E-02
0.835E+01 0.117E+02 -.263E+04 -.833E+01 -.117E+02 0.263E+04 -.267E-01 0.684E-02 0.998E+00 -.631E-03 -.622E-03 0.140E-02
-.205E+02 0.131E+02 -.261E+04 0.205E+02 -.131E+02 0.261E+04 0.660E-01 0.255E-01 0.100E+01 -.508E-03 -.452E-03 0.134E-02
-.385E+02 0.245E+02 -.261E+04 0.385E+02 -.245E+02 0.261E+04 -.955E-02 -.934E-02 0.948E+00 0.959E-03 0.127E-03 0.136E-02
-.895E+02 0.247E+02 -.250E+04 0.894E+02 -.249E+02 0.250E+04 0.114E+00 0.142E+00 0.139E+00 0.139E-02 0.174E-03 0.168E-02
-.197E+02 -.393E+02 -.262E+04 0.196E+02 0.392E+02 0.262E+04 0.305E-01 0.454E-01 0.102E+01 -.346E-03 0.352E-04 0.127E-02
-.429E+02 -.881E+02 -.247E+04 0.433E+02 0.879E+02 0.247E+04 -.425E+00 0.253E+00 -.648E-02 0.129E-02 0.117E-02 0.178E-02
-.759E+01 -.673E+02 -.259E+04 0.777E+01 0.675E+02 0.259E+04 -.188E+00 -.238E+00 0.952E+00 0.863E-03 0.112E-02 0.139E-02
-.546E+02 -.355E+02 -.259E+04 0.546E+02 0.355E+02 0.259E+04 -.712E-02 0.140E-01 0.994E+00 -.105E-03 0.121E-03 0.124E-02
-.174E+02 0.302E+02 -.230E+03 0.174E+02 -.308E+02 0.223E+03 0.179E+00 0.430E+00 0.675E+01 0.533E-04 -.165E-05 -.443E-04
-.150E+02 -.153E+02 -.230E+03 0.149E+02 0.148E+02 0.222E+03 0.206E+00 0.751E+00 0.703E+01 0.587E-04 0.379E-04 -.458E-04
-.503E+01 0.369E+02 -.316E+03 0.937E+01 -.428E+02 0.319E+03 -.412E+01 0.544E+01 -.227E+01 0.644E-05 -.479E-05 0.733E-05
-.161E+02 -.906E+02 -.343E+03 0.193E+02 0.980E+02 0.347E+03 -.327E+01 -.712E+01 -.312E+01 0.170E-04 0.384E-04 -.175E-04
-.147E+03 -.270E+03 -.177E+04 0.162E+03 0.305E+03 0.179E+04 -.151E+02 -.351E+02 -.185E+02 0.196E-03 0.119E-03 -.494E-03
0.178E+03 -.640E+02 -.188E+04 -.217E+03 0.545E+02 0.186E+04 0.386E+02 0.103E+02 0.129E+02 -.629E-04 0.607E-04 0.212E-03
-.204E+03 0.231E+03 -.176E+04 0.230E+03 -.257E+03 0.178E+04 -.255E+02 0.253E+02 -.231E+02 0.165E-03 -.748E-05 -.507E-03
0.253E+03 0.138E+03 -.175E+04 -.293E+03 -.151E+03 0.174E+04 0.407E+02 0.135E+02 0.104E+02 0.516E-04 -.674E-04 -.292E-03
-.484E+02 0.175E+01 -.191E+04 0.449E+02 -.844E+00 0.193E+04 0.299E+01 -.104E+01 -.184E+02 0.121E-03 0.140E-04 -.521E-03
-----------------------------------------------------------------------------------------------
-.346E+02 -.127E+02 0.295E+02 0.853E-13 0.149E-12 -.318E-11 0.346E+02 0.127E+02 -.297E+02 0.586E-03 0.144E-03 0.192E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95892 6.34528 0.05650 -0.001882 0.000833 -0.024262
9.57379 8.74687 0.05639 0.002882 0.006903 -0.030589
8.18857 6.34574 0.06095 0.000806 0.003097 0.004372
6.80227 8.74687 0.06091 -0.002401 -0.000839 0.007932
12.34394 3.94456 0.05654 -0.001193 0.002878 -0.027923
10.95943 1.54621 0.05566 0.000147 0.004085 -0.021088
9.57494 3.94486 0.05719 -0.000520 0.005086 -0.013482
2.64334 1.54535 0.05422 0.001662 0.006277 -0.042670
15.11691 8.74690 0.06105 0.006443 0.001470 0.011478
13.72981 6.34574 0.05950 0.000525 0.007206 -0.013562
12.34420 8.74610 0.05933 -0.001566 0.005754 -0.013727
5.41627 6.34580 0.05861 0.003604 0.001513 0.004250
8.18848 1.54517 0.05697 0.001050 0.005561 -0.016542
6.80269 3.94489 0.06151 0.002892 0.007326 0.008920
5.41537 1.54455 0.05978 0.002261 0.002050 -0.014098
4.02927 3.94401 0.05973 0.005877 0.003054 -0.012176
12.34485 7.14478 2.35200 -0.001450 -0.006531 -0.044095
10.95880 4.74323 2.35207 -0.008685 -0.005765 -0.033887
9.57200 7.14748 2.35120 -0.007029 -0.002744 -0.038323
13.73429 4.74507 2.35082 -0.018523 -0.008263 -0.072296
10.95846 9.54471 2.35374 -0.001039 -0.005998 -0.035284
4.03228 2.34457 2.35296 -0.008504 -0.010354 -0.056361
8.18837 9.54547 2.34826 -0.001217 -0.007272 -0.042982
12.34605 2.34266 2.34963 -0.011981 -0.015215 -0.049629
8.18194 4.74685 2.35862 0.004748 0.005335 -0.021137
6.79708 7.14041 2.36213 -0.002528 0.004350 0.005967
5.41496 4.74574 2.36099 0.007425 -0.004927 -0.042630
15.11992 7.14090 2.35913 0.004478 0.009088 -0.017690
9.57237 2.34416 2.35252 0.006443 -0.012618 -0.040193
13.72944 9.54312 2.35230 0.000571 -0.004633 -0.032983
6.79852 2.34472 2.35450 0.007934 -0.009572 -0.039469
16.50285 9.53757 2.35786 0.000529 -0.025855 -0.003773
5.41893 3.13867 4.61236 0.009441 -0.022812 -0.015832
4.02803 5.53709 4.60940 -0.015106 -0.009120 0.020822
2.63989 3.13748 4.59744 -0.049695 -0.021862 -0.027550
12.34051 5.53288 4.59816 -0.019161 -0.006597 -0.000766
6.80362 0.73970 4.60355 0.007609 0.002605 0.031855
10.95588 7.93511 4.60323 0.001519 -0.006698 0.022334
4.02664 0.73752 4.60129 -0.003900 -0.000843 0.023417
13.72841 7.94080 4.60331 -0.001504 0.009140 0.028134
9.57077 5.53257 4.60567 -0.017559 0.008848 0.044765
8.18875 3.14156 4.60750 0.016655 -0.003474 0.018854
6.79413 5.54177 4.62940 0.004089 -0.011186 0.067819
10.95494 3.13677 4.60852 -0.006274 -0.006298 0.033211
8.18615 7.93893 4.60429 0.006596 -0.011816 0.054967
1.25289 0.73740 4.59954 -0.010034 -0.016061 0.023669
5.41547 7.92085 4.63564 -0.007591 -0.028848 0.125592
9.57363 0.74034 4.59940 0.012834 -0.018221 0.029244
6.81201 3.90827 6.90962 -0.004832 -0.042031 -0.002133
5.41283 1.52106 6.89995 0.006680 -0.015515 0.026164
4.01149 3.90018 6.87829 -0.038453 -0.056802 -0.073029
8.18389 1.52688 6.91002 0.000380 -0.002102 0.028604
5.39663 6.31365 6.94324 0.006879 -0.079408 -0.043257
15.10324 8.74648 6.89417 -0.001832 -0.006348 0.046382
13.69991 6.33354 6.87971 -0.021835 -0.014421 -0.022393
12.33625 8.73261 6.89992 -0.003202 0.012847 0.012787
2.63943 1.52478 6.89909 -0.010814 -0.015494 0.019839
12.33584 3.92522 6.90069 -0.015380 -0.003505 0.030550
10.95641 1.52923 6.90344 -0.010461 0.004063 0.022325
9.57275 3.92425 6.92800 -0.014480 0.002295 0.064289
9.56987 8.72747 6.90006 -0.011951 -0.010624 0.012704
8.20117 6.32712 6.91535 -0.030096 0.007573 -0.049320
6.80818 8.73916 6.90085 -0.004347 -0.018715 0.043926
10.95425 6.32715 6.90320 -0.027838 -0.004784 0.018155
8.79257 3.23752 9.22914 0.156055 -0.215428 0.414508
8.33619 5.59813 9.07174 0.095588 0.260616 -0.549675
5.64418 5.14536 9.42165 0.220436 -0.462608 0.251904
5.44092 6.68846 9.46572 -0.020222 0.297698 0.301497
8.38324 5.72993 10.06408 -0.133817 -0.123911 0.326619
5.04552 5.87949 9.09878 -0.223525 0.795945 -0.321592
8.84352 3.26784 10.24825 -0.233475 0.069341 -0.833584
6.46310 4.11731 10.26339 0.849464 -0.078985 -0.025467
7.83654 4.39743 10.79711 -0.448601 -0.117732 0.577595
-----------------------------------------------------------------------------------
total drift: 0.000074 -0.000502 -0.002532
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.6638466340 eV
energy without entropy= -455.6636456248 energy(sigma->0) = -455.66377963
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.203 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.791
5 0.375 0.214 7.204 7.793
6 0.375 0.213 7.205 7.793
7 0.375 0.213 7.204 7.793
8 0.374 0.214 7.204 7.792
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.202 7.792
12 0.376 0.213 7.203 7.792
13 0.375 0.214 7.203 7.791
14 0.375 0.214 7.202 7.791
15 0.375 0.214 7.202 7.792
16 0.375 0.214 7.203 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.196 7.835
19 0.366 0.273 7.198 7.837
20 0.365 0.274 7.201 7.840
21 0.366 0.274 7.197 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.199 7.838
24 0.366 0.274 7.196 7.835
25 0.365 0.272 7.201 7.838
26 0.365 0.273 7.197 7.835
27 0.365 0.274 7.198 7.837
28 0.365 0.274 7.197 7.836
29 0.366 0.273 7.195 7.834
30 0.366 0.274 7.197 7.837
31 0.366 0.274 7.197 7.837
32 0.365 0.272 7.201 7.838
33 0.366 0.274 7.199 7.839
34 0.366 0.275 7.200 7.841
35 0.366 0.275 7.198 7.839
36 0.366 0.275 7.198 7.839
37 0.366 0.273 7.198 7.837
38 0.365 0.273 7.198 7.837
39 0.365 0.273 7.198 7.837
40 0.366 0.274 7.198 7.838
41 0.365 0.272 7.201 7.838
42 0.366 0.273 7.199 7.837
43 0.366 0.274 7.198 7.837
44 0.366 0.273 7.201 7.839
45 0.365 0.272 7.202 7.839
46 0.366 0.273 7.198 7.837
47 0.367 0.275 7.191 7.833
48 0.366 0.273 7.199 7.838
49 0.372 0.215 7.216 7.804
50 0.376 0.215 7.203 7.794
51 0.374 0.213 7.217 7.804
52 0.377 0.218 7.202 7.797
53 0.358 0.242 7.167 7.767
54 0.375 0.214 7.209 7.798
55 0.374 0.213 7.212 7.799
56 0.376 0.216 7.201 7.794
57 0.376 0.216 7.201 7.793
58 0.376 0.215 7.203 7.794
59 0.376 0.216 7.202 7.793
60 0.379 0.221 7.208 7.807
61 0.376 0.216 7.201 7.793
62 0.380 0.220 7.217 7.817
63 0.375 0.213 7.208 7.796
64 0.376 0.217 7.201 7.794
65 1.103 0.599 0.315 2.017
66 1.139 0.657 0.335 2.132
67 1.143 0.764 0.352 2.259
68 1.179 0.634 0.357 2.171
69 0.151 0.633 0.000 0.784
70 0.147 0.640 0.000 0.788
71 0.151 0.631 0.000 0.782
72 0.152 0.628 0.000 0.781
73 0.517 0.674 0.098 1.289
--------------------------------------------------
tot 29.38 21.52 462.31 513.21
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): 5955.074
User time (sec): 4782.679
System time (sec): 1172.396
Elapsed time (sec): 5965.939
Maximum memory used (kb): 216792.
Average memory used (kb): N/A
Minor page faults: 169228
Major page faults: 0
Voluntary context switches: 3710