./iterations/neb0_image05_iter10_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 2024.09.17 20:10:38
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 10 2.77 7 2.77 11 2.77 5 2.77 2 2.77 19 2.78 17 2.78
18 2.79
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 2.78 19 2.78
21 2.78
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 2.78 25 2.79
26 2.79
4 0.158 0.911 0.002- 8 2.77 2 2.77 6 2.77 12 2.77 9 2.77 3 2.77 23 2.78 32 2.78
26 2.79
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 2.78 18 2.78
20 2.79
6 0.908 0.161 0.002- 5 2.77 7 2.77 8 2.77 13 2.77 4 2.77 9 2.77 24 2.78 29 2.79
32 2.79
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 2.78 29 2.78
25 2.79
8 0.158 0.161 0.002- 4 2.77 16 2.77 6 2.77 5 2.77 2 2.77 15 2.77 24 2.78 23 2.78
22 2.79
9 0.908 0.911 0.002- 13 2.77 6 2.77 11 2.77 12 2.77 4 2.77 10 2.77 30 2.78 32 2.78
28 2.79
10 0.908 0.661 0.002- 1 2.77 11 2.77 5 2.77 16 2.77 9 2.77 12 2.77 17 2.78 20 2.78
28 2.79
11 0.658 0.911 0.002- 2 2.77 15 2.77 1 2.77 10 2.77 9 2.77 13 2.77 30 2.78 17 2.78
21 2.78
12 0.158 0.661 0.002- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.79 26 2.79
27 2.79
13 0.658 0.161 0.002- 9 2.77 14 2.77 6 2.77 7 2.77 11 2.77 15 2.77 29 2.78 30 2.79
31 2.79
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 2.78 25 2.78
27 2.79
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 2.78 31 2.78
21 2.78
16 0.158 0.411 0.002- 8 2.77 15 2.77 5 2.77 10 2.77 12 2.77 14 2.77 20 2.78 22 2.78
27 2.79
17 0.741 0.744 0.081- 40 2.76 38 2.76 36 2.77 30 2.77 21 2.77 19 2.77 18 2.77 20 2.77
28 2.77 10 2.78 11 2.78 1 2.78
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 19 2.77 20 2.77
25 2.77 7 2.78 5 2.78 1 2.79
19 0.491 0.744 0.081- 38 2.76 45 2.76 23 2.77 41 2.77 21 2.77 17 2.77 25 2.77 26 2.77
18 2.77 3 2.78 2 2.78 1 2.78
20 0.991 0.494 0.081- 36 2.76 35 2.76 28 2.77 27 2.77 34 2.77 22 2.77 17 2.77 24 2.77
18 2.77 16 2.78 10 2.78 5 2.79
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 17 2.77
31 2.77 11 2.78 15 2.78 2 2.78
22 0.241 0.244 0.081- 35 2.76 39 2.76 31 2.77 27 2.77 20 2.77 21 2.77 33 2.77 24 2.77
23 2.77 15 2.78 16 2.78 8 2.79
23 0.241 0.994 0.081- 39 2.76 46 2.76 45 2.77 19 2.77 21 2.77 24 2.77 32 2.77 22 2.77
26 2.77 4 2.78 2 2.78 8 2.78
24 0.991 0.244 0.081- 35 2.76 44 2.76 46 2.76 23 2.77 18 2.77 22 2.77 29 2.77 20 2.77
32 2.77 8 2.78 6 2.78 5 2.78
25 0.491 0.494 0.081- 41 2.76 42 2.77 26 2.77 27 2.77 31 2.77 19 2.77 29 2.77 18 2.77
43 2.78 14 2.78 3 2.79 7 2.79
26 0.241 0.744 0.081- 45 2.76 27 2.77 28 2.77 25 2.77 47 2.77 32 2.77 19 2.77 23 2.77
43 2.78 12 2.79 3 2.79 4 2.79
27 0.241 0.494 0.081- 34 2.77 26 2.77 28 2.77 20 2.77 25 2.77 22 2.77 31 2.77 33 2.77
43 2.77 16 2.79 14 2.79 12 2.79
28 0.991 0.744 0.081- 40 2.76 27 2.77 26 2.77 20 2.77 47 2.77 32 2.77 34 2.77 17 2.77
30 2.77 12 2.79 10 2.79 9 2.79
29 0.741 0.244 0.081- 44 2.76 48 2.76 42 2.77 18 2.77 31 2.77 30 2.77 24 2.77 25 2.77
32 2.77 13 2.78 7 2.78 6 2.79
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 2.77 11 2.78 9 2.78 13 2.79
31 0.491 0.244 0.081- 42 2.76 37 2.76 33 2.77 22 2.77 27 2.77 25 2.77 21 2.77 29 2.77
30 2.77 15 2.78 14 2.78 13 2.79
32 0.991 0.994 0.081- 46 2.75 48 2.76 26 2.77 28 2.77 23 2.77 30 2.77 24 2.77 29 2.77
9 2.78 4 2.78 47 2.78 6 2.79
33 0.325 0.327 0.159- 42 2.77 43 2.77 31 2.77 37 2.77 34 2.77 22 2.77 27 2.77 39 2.78
35 2.78 51 2.79 49 2.80 50 2.80
34 0.075 0.577 0.159- 47 2.76 43 2.76 27 2.77 20 2.77 33 2.77 28 2.77 35 2.77 40 2.77
36 2.78 55 2.80 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 39 2.77 44 2.77 46 2.77 34 2.77
33 2.78 51 2.78 58 2.81 57 2.81
36 0.825 0.576 0.158- 18 2.75 20 2.76 17 2.77 35 2.77 44 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.78 64 2.81 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 2.81
38 0.575 0.826 0.158- 19 2.76 17 2.76 21 2.77 45 2.77 40 2.77 41 2.77 36 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.325 0.077 0.158- 23 2.76 21 2.76 22 2.76 35 2.77 45 2.77 46 2.77 38 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.825 0.827 0.158- 17 2.76 28 2.76 30 2.76 37 2.77 38 2.77 47 2.77 34 2.77 48 2.78
36 2.78 54 2.79 55 2.80 56 2.81
41 0.575 0.576 0.158- 25 2.76 18 2.76 42 2.76 19 2.77 44 2.77 36 2.77 38 2.77 45 2.77
43 2.78 62 2.80 64 2.80 60 2.83
42 0.574 0.327 0.159- 41 2.76 31 2.76 25 2.77 29 2.77 33 2.77 44 2.77 43 2.77 37 2.77
48 2.77 49 2.80 52 2.82 60 2.82
43 0.324 0.577 0.159- 47 2.76 34 2.76 33 2.77 42 2.77 45 2.77 27 2.77 41 2.78 25 2.78
26 2.78 62 2.80 49 2.81 53 2.82
44 0.825 0.326 0.158- 29 2.76 24 2.76 48 2.76 46 2.77 18 2.77 36 2.77 41 2.77 42 2.77
35 2.77 58 2.80 59 2.81 60 2.81
45 0.325 0.827 0.158- 26 2.76 19 2.76 23 2.77 47 2.77 38 2.77 39 2.77 43 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.81
46 0.074 0.077 0.158- 32 2.75 23 2.76 24 2.76 48 2.77 44 2.77 45 2.77 39 2.77 35 2.77
47 2.78 57 2.80 63 2.80 59 2.81
47 0.075 0.826 0.159- 43 2.76 34 2.76 28 2.77 26 2.77 45 2.77 40 2.77 46 2.78 48 2.78
32 2.78 54 2.79 63 2.79 53 2.82
48 0.825 0.077 0.158- 32 2.76 30 2.76 29 2.76 44 2.76 46 2.77 37 2.77 42 2.77 40 2.78
47 2.78 54 2.80 59 2.81 52 2.81
49 0.411 0.407 0.238- 52 2.75 60 2.76 50 2.77 62 2.79 42 2.80 51 2.80 53 2.80 33 2.80
43 2.81
50 0.409 0.158 0.238- 56 2.76 61 2.76 51 2.77 57 2.77 52 2.77 49 2.77 39 2.80 37 2.80
33 2.80
51 0.158 0.407 0.237- 57 2.75 58 2.76 50 2.77 35 2.78 33 2.79 53 2.79 55 2.80 49 2.80
34 2.80
52 0.659 0.159 0.238- 54 2.75 49 2.75 56 2.77 59 2.77 50 2.77 60 2.77 37 2.80 48 2.81
42 2.82
53 0.157 0.659 0.239- 68 2.53 67 2.78 54 2.79 55 2.79 63 2.79 51 2.79 49 2.80 62 2.81
34 2.81 43 2.82 47 2.82
54 0.906 0.911 0.237- 52 2.75 59 2.76 56 2.77 53 2.79 55 2.79 47 2.79 40 2.79 63 2.79
48 2.80
55 0.906 0.660 0.237- 64 2.75 56 2.76 58 2.77 36 2.78 53 2.79 54 2.79 34 2.80 40 2.80
51 2.80
56 0.658 0.909 0.238- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.158 0.159 0.238- 63 2.75 51 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- 60 2.76 51 2.76 59 2.77 55 2.77 64 2.77 57 2.77 44 2.80 35 2.81
36 2.81
59 0.909 0.159 0.238- 54 2.76 58 2.77 60 2.77 63 2.77 57 2.77 52 2.77 46 2.81 48 2.81
44 2.81
60 0.659 0.409 0.238- 65 2.51 58 2.76 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 44 2.81
42 2.82 41 2.83
61 0.409 0.909 0.238- 62 2.76 63 2.76 50 2.76 56 2.77 57 2.77 64 2.77 45 2.80 38 2.80
39 2.81
62 0.410 0.659 0.238- 66 2.26 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 41 2.80 43 2.80
53 2.81 45 2.81
63 0.159 0.910 0.238- 57 2.75 61 2.76 59 2.77 62 2.78 53 2.79 54 2.79 47 2.79 45 2.80
46 2.80
64 0.658 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 2.81
38 2.81
65 0.625 0.338 0.317- 71 1.04 66 2.41 60 2.51
66 0.462 0.584 0.311- 69 1.05 62 2.26 65 2.41
67 0.246 0.537 0.325- 70 1.05 72 1.41 68 1.54 53 2.78
68 0.148 0.695 0.325- 70 0.97 67 1.54 53 2.53
69 0.460 0.586 0.347- 66 1.05
70 0.146 0.614 0.314- 68 0.97 67 1.05
71 0.633 0.345 0.352- 65 1.04
72 0.365 0.442 0.350- 67 1.41
73 0.477 0.453 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)
0.657847910 0.660720450 0.002403250
0.407840910 0.910763160 0.002402170
0.407889480 0.660729080 0.002448730
0.157854860 0.910779600 0.002446920
0.907818220 0.410692010 0.002400910
0.907829710 0.160784720 0.002386700
0.657927370 0.410703900 0.002406330
0.157820490 0.160727420 0.002382390
0.907818030 0.910775060 0.002444050
0.907803120 0.660721880 0.002439110
0.657818250 0.910723380 0.002437230
0.157855260 0.660742410 0.002414090
0.657882950 0.160728230 0.002403730
0.407906810 0.410698200 0.002451550
0.407837110 0.160708830 0.002442080
0.157838220 0.410669270 0.002440360
0.741181840 0.744040280 0.080852800
0.741215770 0.493979130 0.080850940
0.491097750 0.744165570 0.080829450
0.991354920 0.494083360 0.080861140
0.491180550 0.993999690 0.080871530
0.241298760 0.244077430 0.080876300
0.241247810 0.994016110 0.080804880
0.991261700 0.243991270 0.080811870
0.490902560 0.494130180 0.080942700
0.241139830 0.743785830 0.080979970
0.241117780 0.494109900 0.080998570
0.991428940 0.743804950 0.080949520
0.741137020 0.244050120 0.080864510
0.741176200 0.993938480 0.080852380
0.491041540 0.244073770 0.080886200
0.991356900 0.993721310 0.080916030
0.325116130 0.326876950 0.158786800
0.075051320 0.576756710 0.158798460
0.074743340 0.326702830 0.158243760
0.824818050 0.576140440 0.158208860
0.574892120 0.076827830 0.158352440
0.574718780 0.826381420 0.158355080
0.324586780 0.076687480 0.158291690
0.824527630 0.826805580 0.158322650
0.574853830 0.576223950 0.158361180
0.574480110 0.327152550 0.158501170
0.324182830 0.576862970 0.159157900
0.824743440 0.326394080 0.158420650
0.324685800 0.826630230 0.158330310
0.074408290 0.076672730 0.158235090
0.075349600 0.825526930 0.159004820
0.824722010 0.077036120 0.158191090
0.410677110 0.407290400 0.238195010
0.408827490 0.157950920 0.237541580
0.158216410 0.406935300 0.237280450
0.658688670 0.158582420 0.237793580
0.157285210 0.659274810 0.238871380
0.906457980 0.910865810 0.237297690
0.905795010 0.659575960 0.237068990
0.657760220 0.909225180 0.237607220
0.158443610 0.158546350 0.237524450
0.908097670 0.408670440 0.237558760
0.908574400 0.159015440 0.237727750
0.659235240 0.408524420 0.238365670
0.408526600 0.908852750 0.237622960
0.410199720 0.659459810 0.237780380
0.158837010 0.910168790 0.237534530
0.658413960 0.658911260 0.237721130
0.624652110 0.337652050 0.317047190
0.461715940 0.584023390 0.311195500
0.246148210 0.536839940 0.324751170
0.147848030 0.695336870 0.324920670
0.460390140 0.585602840 0.347309860
0.145770570 0.613895840 0.314180170
0.632853310 0.344906610 0.352498340
0.364801140 0.441974090 0.349971360
0.477339830 0.452923970 0.371955260
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)
0.65784791 0.66072045 0.00240325
0.40784091 0.91076316 0.00240217
0.40788948 0.66072908 0.00244873
0.15785486 0.91077960 0.00244692
0.90781822 0.41069201 0.00240091
0.90782971 0.16078472 0.00238670
0.65792737 0.41070390 0.00240633
0.15782049 0.16072742 0.00238239
0.90781803 0.91077506 0.00244405
0.90780312 0.66072188 0.00243911
0.65781825 0.91072338 0.00243723
0.15785526 0.66074241 0.00241409
0.65788295 0.16072823 0.00240373
0.40790681 0.41069820 0.00245155
0.40783711 0.16070883 0.00244208
0.15783822 0.41066927 0.00244036
0.74118184 0.74404028 0.08085280
0.74121577 0.49397913 0.08085094
0.49109775 0.74416557 0.08082945
0.99135492 0.49408336 0.08086114
0.49118055 0.99399969 0.08087153
0.24129876 0.24407743 0.08087630
0.24124781 0.99401611 0.08080488
0.99126170 0.24399127 0.08081187
0.49090256 0.49413018 0.08094270
0.24113983 0.74378583 0.08097997
0.24111778 0.49410990 0.08099857
0.99142894 0.74380495 0.08094952
0.74113702 0.24405012 0.08086451
0.74117620 0.99393848 0.08085238
0.49104154 0.24407377 0.08088620
0.99135690 0.99372131 0.08091603
0.32511613 0.32687695 0.15878680
0.07505132 0.57675671 0.15879846
0.07474334 0.32670283 0.15824376
0.82481805 0.57614044 0.15820886
0.57489212 0.07682783 0.15835244
0.57471878 0.82638142 0.15835508
0.32458678 0.07668748 0.15829169
0.82452763 0.82680558 0.15832265
0.57485383 0.57622395 0.15836118
0.57448011 0.32715255 0.15850117
0.32418283 0.57686297 0.15915790
0.82474344 0.32639408 0.15842065
0.32468580 0.82663023 0.15833031
0.07440829 0.07667273 0.15823509
0.07534960 0.82552693 0.15900482
0.82472201 0.07703612 0.15819109
0.41067711 0.40729040 0.23819501
0.40882749 0.15795092 0.23754158
0.15821641 0.40693530 0.23728045
0.65868867 0.15858242 0.23779358
0.15728521 0.65927481 0.23887138
0.90645798 0.91086581 0.23729769
0.90579501 0.65957596 0.23706899
0.65776022 0.90922518 0.23760722
0.15844361 0.15854635 0.23752445
0.90809767 0.40867044 0.23755876
0.90857440 0.15901544 0.23772775
0.65923524 0.40852442 0.23836567
0.40852660 0.90885275 0.23762296
0.41019972 0.65945981 0.23778038
0.15883701 0.91016879 0.23753453
0.65841396 0.65891126 0.23772113
0.62465211 0.33765205 0.31704719
0.46171594 0.58402339 0.31119550
0.24614821 0.53683994 0.32475117
0.14784803 0.69533687 0.32492067
0.46039014 0.58560284 0.34730986
0.14577057 0.61389584 0.31418017
0.63285331 0.34490661 0.35249834
0.36480114 0.44197409 0.34997136
0.47733983 0.45292397 0.37195526
position of ions in cartesian coordinates (Angst):
10.95616279 6.34393115 0.06982021
9.57045951 8.74472522 0.06978884
8.18494692 6.34401401 0.07114152
6.79898071 8.74488307 0.07108893
12.34153839 3.94327410 0.06975223
10.95631756 1.54378027 0.06933939
9.57108985 3.94338826 0.06990969
2.64072393 1.54323010 0.06921418
15.11372099 8.74483948 0.07100555
13.72739872 6.34394488 0.07086203
12.34171235 8.74434327 0.07080741
5.41291683 6.34414200 0.07013514
8.18487009 1.54323788 0.06983416
6.79910572 3.94333353 0.07122344
5.41252973 1.54305161 0.07094832
4.02646030 3.94305576 0.07089835
12.34195680 7.14392950 2.34896896
10.95613184 4.74295838 2.34891492
9.56999445 7.14513247 2.34829059
13.72997696 4.74395914 2.34921126
10.95585505 9.54392376 2.34951311
4.02828552 2.34351822 2.34965169
8.18496719 9.54408142 2.34757677
12.34257079 2.34269095 2.34777984
8.18177206 4.74440869 2.35158077
6.79663133 7.14148639 2.35266356
5.41232117 4.74421397 2.35320393
15.11511642 7.14166997 2.35177891
9.56979011 2.34325600 2.34930916
13.72719210 9.54333605 2.34895676
6.79713805 2.34348308 2.34993931
16.49971622 9.54125088 2.35080594
5.41655507 3.13852079 4.61313974
4.02930755 5.53775029 4.61347849
2.63973217 3.13684897 4.59736311
12.33847882 5.53183315 4.59634918
6.79966163 0.73766517 4.60052053
10.95285165 7.93453091 4.60059723
4.02377374 0.73631760 4.59875560
13.72480829 7.93860350 4.59965506
9.56761385 5.53263497 4.60077445
8.18275594 3.14116697 4.60484149
6.79199233 5.53877054 4.62392109
10.95319551 3.13388449 4.60250219
8.18214068 7.93691987 4.59987760
1.24998849 0.73617597 4.59711123
5.41165949 7.92632650 4.61947374
9.57065487 0.73966508 4.59583292
6.81092879 3.91061342 6.92013987
5.40822164 1.51657144 6.90115615
4.00995419 3.90720391 6.89356969
8.18190783 1.52263481 6.90847736
5.39846118 6.33005079 6.93979005
15.09914532 8.74571082 6.89407056
13.69878266 6.33294229 6.88742627
12.33276378 8.72995825 6.90306315
2.63554175 1.52228848 6.90065848
12.33343016 3.92386392 6.90165527
10.95476595 1.52679246 6.90656484
9.57350824 3.92246191 6.92509795
9.56747142 8.72638235 6.90352044
8.20352418 6.33182707 6.90809387
6.80648372 8.73901836 6.90095133
10.95240937 6.32656015 6.90637251
8.79721125 3.24197830 9.21098599
8.35650136 5.60752157 9.04098027
5.70496482 5.15448798 9.43480520
5.49374030 6.67630195 9.43972958
8.35055795 5.62268672 10.09018959
5.01924355 5.89434298 9.12769214
8.92835240 3.31163322 10.24092745
6.49457382 4.24363011 10.16751258
7.80297894 4.34876578 10.80619793
--------------------------------------------------------------------------------------------------------
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 4534 (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) : 0.4240651E+04 (-0.2539842E+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 264,
dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem
Tr[quadrupol] -14257.894192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008527 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64385635
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408345.33532105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.20326740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00146120
eigenvalues EBANDS = 2477.60990563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.65131461 eV
energy without entropy = 4240.65277581 energy(sigma->0) = 4240.65180167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4343373E+04 (-0.3940854E+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 264,
dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem
Tr[quadrupol] -14257.894192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008527 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64385635
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408345.33532105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.20326740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00324897
eigenvalues EBANDS = -1865.76110427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.72148307 eV
energy without entropy = -102.71823410 energy(sigma->0) = -102.72040008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3236841E+03 (-0.3030870E+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 264,
dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem
Tr[quadrupol] -14257.894192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008527 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64385635
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408345.33532105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.20326740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01091341
eigenvalues EBANDS = -2189.45934417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.40556059 eV
energy without entropy = -426.41647400 energy(sigma->0) = -426.40919839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8529374E+01 (-0.8426621E+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 264,
dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem
Tr[quadrupol] -14257.894192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008527 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64385635
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408345.33532105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.20326740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01500788
eigenvalues EBANDS = -2197.99281255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93493449 eV
energy without entropy = -434.94994238 energy(sigma->0) = -434.93993712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.3119709E+00 (-0.3108013E+00)
number of electron 674.0000008 magnetization 69.7967483
augmentation part 188.6714674 magnetization 54.5385073
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.000139 electrons x Angstroem
Tr[quadrupol] -14257.894192
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.008527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10085E+02 rms(broyden)= 0.10085E+02
rms(prec ) = 0.10151E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64385635
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408345.33532105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.20326740
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01528439
eigenvalues EBANDS = -2198.30505992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24690535 eV
energy without entropy = -435.26218975 energy(sigma->0) = -435.25200015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9710
total energy-change (2. order) : 0.5574406E+02 (-0.1130516E+02)
number of electron 674.0000008 magnetization 66.4463517
augmentation part 198.5638257 magnetization 48.4167053
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.129797 electrons x Angstroem
Tr[quadrupol] -14249.466034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction 6.439563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68530E+01 rms(broyden)= 0.68528E+01
rms(prec ) = 0.70835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
1.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.09145297
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407615.98454317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.26275206
PAW double counting = 52189.67141717 -50481.22461575
entropy T*S EENTRO = 0.00243573
eigenvalues EBANDS = -2795.00088498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.50284220 eV
energy without entropy = -379.50527793 energy(sigma->0) = -379.50365411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10269
total energy-change (2. order) :-0.1809184E+03 (-0.2119368E+02)
number of electron 674.0000008 magnetization 64.1388171
augmentation part 191.5189394 magnetization 47.7029378
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -3.195160 electrons x Angstroem
Tr[quadrupol] -14265.164227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.298668 eV
added-field ion interaction -120.387062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10213E+02 rms(broyden)= 0.10213E+02
rms(prec ) = 0.12409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
1.3698 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1232.96665296
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408384.90038670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.68627265
PAW double counting = 57417.90580133 -55755.11497599
entropy T*S EENTRO = 0.00827307
eigenvalues EBANDS = -2021.65199382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -560.42121273 eV
energy without entropy = -560.42948580 energy(sigma->0) = -560.42397042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10268
total energy-change (2. order) : 0.4837998E+02 (-0.1045886E+02)
number of electron 674.0000007 magnetization 62.5142661
augmentation part 197.9527504 magnetization 48.1192830
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 3.323927 electrons x Angstroem
Tr[quadrupol] -14269.908089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.323226 eV
added-field ion interaction 145.073406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86169E+01 rms(broyden)= 0.86159E+01
rms(prec ) = 0.10777E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
1.6361 0.4469 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1498.40256341
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407984.90360970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.20465094
PAW double counting = 60155.20653089 -58523.60923528
entropy T*S EENTRO = 0.00869248
eigenvalues EBANDS = -2610.02996831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512.04123179 eV
energy without entropy = -512.04992427 energy(sigma->0) = -512.04412928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10196
total energy-change (2. order) : 0.1109858E+03 (-0.4510590E+01)
number of electron 674.0000009 magnetization 60.0724418
augmentation part 201.6585673 magnetization 47.7622036
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.096578 electrons x Angstroem
Tr[quadrupol] -14253.278587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035179 eV
added-field ion interaction -34.773260 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45126E+01 rms(broyden)= 0.45115E+01
rms(prec ) = 0.61358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
1.9698 0.7278 0.3660 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.84394454
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407671.47159921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.38783422
PAW double counting = 61529.46203567 -59913.18900724
entropy T*S EENTRO = -0.02503768
eigenvalues EBANDS = -2618.74272063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.05540656 eV
energy without entropy = -401.03036888 energy(sigma->0) = -401.04706067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.2442140E+02 (-0.4903813E+01)
number of electron 674.0000008 magnetization 58.2845859
augmentation part 199.7641817 magnetization 44.1443086
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.566260 electrons x Angstroem
Tr[quadrupol] -14268.147326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.071768 eV
added-field ion interaction 63.686578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57775E+01 rms(broyden)= 0.57773E+01
rms(prec ) = 0.74387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7418
2.1459 0.8027 0.3409 0.2946 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.26719325
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407980.83999200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.72406572
PAW double counting = 62224.84885149 -60609.60697399
entropy T*S EENTRO = -0.01061664
eigenvalues EBANDS = -2430.53848296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.47681137 eV
energy without entropy = -425.46619473 energy(sigma->0) = -425.47327249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9609
total energy-change (2. order) : 0.4442703E+02 (-0.1106134E+01)
number of electron 674.0000008 magnetization 57.5600504
augmentation part 200.6918595 magnetization 43.2554004
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.096961 electrons x Angstroem
Tr[quadrupol] -14264.700343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 1.628224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31649E+01 rms(broyden)= 0.31648E+01
rms(prec ) = 0.36295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6890
1.8921 0.7804 0.7804 0.2769 0.2769 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.28033260
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407990.10655531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.44399274
PAW double counting = 62706.57333843 -61095.14352212
entropy T*S EENTRO = 0.01046635
eigenvalues EBANDS = -2313.78698241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.04978594 eV
energy without entropy = -381.06025229 energy(sigma->0) = -381.05327472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.5052897E+01 (-0.6490884E+00)
number of electron 674.0000008 magnetization 56.5379638
augmentation part 201.0030146 magnetization 40.5570276
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.224140 electrons x Angstroem
Tr[quadrupol] -14262.034031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001470 eV
added-field ion interaction -0.917361 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24464E+01 rms(broyden)= 0.24463E+01
rms(prec ) = 0.30885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
1.9202 0.7580 0.7580 0.4280 0.2753 0.2753 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.73355246
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407925.24230992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45353191
PAW double counting = 62143.98870751 -60524.09255151
entropy T*S EENTRO = -0.00030168
eigenvalues EBANDS = -2381.51666135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.99688881 eV
energy without entropy = -375.99658713 energy(sigma->0) = -375.99678825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.1232821E+01 (-0.3214215E+00)
number of electron 674.0000008 magnetization 55.0909008
augmentation part 200.9357065 magnetization 39.5685898
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.099440 electrons x Angstroem
Tr[quadrupol] -14260.717021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000289 eV
added-field ion interaction -0.110296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16537E+01 rms(broyden)= 0.16537E+01
rms(prec ) = 0.18545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.0243 0.7790 0.7790 0.6624 0.2786 0.2786 0.1261 0.2125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.54179752
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407901.06317632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.22687149
PAW double counting = 62147.41616178 -60526.25884419
entropy T*S EENTRO = -0.00562132
eigenvalues EBANDS = -2405.76604244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.22970971 eV
energy without entropy = -377.22408839 energy(sigma->0) = -377.22783594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.2029633E+01 (-0.1513436E+00)
number of electron 674.0000008 magnetization 52.9782688
augmentation part 200.8853931 magnetization 36.7928431
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.140290 electrons x Angstroem
Tr[quadrupol] -14260.647058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000576 eV
added-field ion interaction 0.155606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12093E+01 rms(broyden)= 0.12092E+01
rms(prec ) = 0.13560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
2.0574 0.8451 0.8451 0.5122 0.5122 0.2816 0.2816 0.1262 0.2134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.80741342
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407906.23335014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.73900872
PAW double counting = 62373.33502690 -60754.16672238
entropy T*S EENTRO = -0.00870375
eigenvalues EBANDS = -2398.41115958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.25934304 eV
energy without entropy = -379.25063929 energy(sigma->0) = -379.25644179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10327
total energy-change (2. order) :-0.4750282E+01 (-0.1086294E+00)
number of electron 674.0000008 magnetization 50.5099467
augmentation part 200.8048051 magnetization 34.0901446
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.183881 electrons x Angstroem
Tr[quadrupol] -14261.318519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000989 eV
added-field ion interaction 0.752590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12268E+01 rms(broyden)= 0.12267E+01
rms(prec ) = 0.14925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
2.0756 0.9481 0.9481 0.6904 0.6904 0.5449 0.2758 0.2758 0.1261 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40398395
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407931.89428657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.98628237
PAW double counting = 62447.85740317 -60829.11128278
entropy T*S EENTRO = -0.00598015
eigenvalues EBANDS = -2374.92488910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.00962533 eV
energy without entropy = -384.00364519 energy(sigma->0) = -384.00763195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10988
total energy-change (2. order) :-0.3388187E+01 (-0.1653657E+00)
number of electron 674.0000008 magnetization 47.3929460
augmentation part 200.4508451 magnetization 32.1301388
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 -0.042771 electrons x Angstroem
Tr[quadrupol] -14262.462740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction 0.302662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10004E+01 rms(broyden)= 0.10004E+01
rms(prec ) = 0.10794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
2.0863 1.4618 0.7851 0.7851 0.7430 0.7430 0.2777 0.2777 0.1261 0.2371
0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95499203
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407976.07809441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.96358964
PAW double counting = 62448.34220882 -60829.03708068
entropy T*S EENTRO = 0.00200006
eigenvalues EBANDS = -2332.22457117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.39781194 eV
energy without entropy = -387.39981200 energy(sigma->0) = -387.39847863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10734
total energy-change (2. order) :-0.4580582E+01 (-0.1137548E+00)
number of electron 674.0000008 magnetization 45.3157641
augmentation part 200.2753650 magnetization 30.6203934
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.013626 electrons x Angstroem
Tr[quadrupol] -14263.348102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction -0.137078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69805E+00 rms(broyden)= 0.69802E+00
rms(prec ) = 0.72727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
1.9458 1.9458 0.8174 0.8174 0.6393 0.6393 0.5065 0.2768 0.2768 0.1261
0.2590 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.51529957
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408008.08667081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.69794323
PAW double counting = 62413.51627243 -60793.66870407
entropy T*S EENTRO = -0.00417861
eigenvalues EBANDS = -2301.62749989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.97839437 eV
energy without entropy = -391.97421576 energy(sigma->0) = -391.97700150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) :-0.2461808E+01 (-0.5532801E-01)
number of electron 674.0000008 magnetization 41.4571927
augmentation part 200.2677582 magnetization 27.2413521
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 -0.024950 electrons x Angstroem
Tr[quadrupol] -14263.477163
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.250999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60967E+00 rms(broyden)= 0.60966E+00
rms(prec ) = 0.64867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
2.1986 2.1986 0.7258 0.7258 0.8381 0.8381 0.6817 0.3752 0.2760 0.2760
0.1261 0.2407 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.90336443
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408009.44040952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.18749120
PAW double counting = 62342.10843019 -60721.63707428
entropy T*S EENTRO = -0.00555495
eigenvalues EBANDS = -2302.23559316
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.44020234 eV
energy without entropy = -394.43464738 energy(sigma->0) = -394.43835068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11886
total energy-change (2. order) :-0.4916776E+01 (-0.1567308E+00)
number of electron 674.0000008 magnetization 39.7672172
augmentation part 200.2856753 magnetization 27.1600594
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.088405 electrons x Angstroem
Tr[quadrupol] -14263.670030
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -2.275855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64131E+00 rms(broyden)= 0.64130E+00
rms(prec ) = 0.69304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
2.2173 2.2173 0.8883 0.8883 0.7536 0.7536 0.5659 0.4766 0.2761 0.2761
0.1261 0.1994 0.2303 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.37629986
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408011.19725612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.00882546
PAW double counting = 62211.30746363 -60589.57321831
entropy T*S EENTRO = -0.01804608
eigenvalues EBANDS = -2300.94019035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.35697813 eV
energy without entropy = -399.33893205 energy(sigma->0) = -399.35096277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10859
total energy-change (2. order) :-0.1434785E+01 (-0.3449561E-01)
number of electron 674.0000008 magnetization 38.6443294
augmentation part 200.2663626 magnetization 26.8226923
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.101511 electrons x Angstroem
Tr[quadrupol] -14263.840794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000301 eV
added-field ion interaction -4.430486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59179E+00 rms(broyden)= 0.59178E+00
rms(prec ) = 0.62592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7042
2.2115 2.2115 0.9169 0.9169 0.7848 0.7848 0.5143 0.5143 0.1261 0.2942
0.2942 0.2798 0.2798 0.2005 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.22159621
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408015.37637414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.09636823
PAW double counting = 62183.17566451 -60561.09499960
entropy T*S EENTRO = -0.01981621
eigenvalues EBANDS = -2295.47334622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.79176346 eV
energy without entropy = -400.77194725 energy(sigma->0) = -400.78515806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10587
total energy-change (2. order) :-0.7637003E+00 (-0.1363137E-01)
number of electron 674.0000008 magnetization 33.3702844
augmentation part 200.2529045 magnetization 22.0554166
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.107969 electrons x Angstroem
Tr[quadrupol] -14264.026485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000341 eV
added-field ion interaction -5.678729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56441E+00 rms(broyden)= 0.56440E+00
rms(prec ) = 0.59347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8154
2.6484 2.5301 1.4002 1.4002 0.7241 0.7241 0.7060 0.6239 0.6239 0.1261
0.2767 0.2767 0.3360 0.2430 0.2002 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97331348
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408018.81844056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.56621007
PAW double counting = 62175.55383977 -60553.37323439
entropy T*S EENTRO = -0.01796641
eigenvalues EBANDS = -2291.11832947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.55546374 eV
energy without entropy = -401.53749733 energy(sigma->0) = -401.54947494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13260
total energy-change (2. order) :-0.3502353E+01 (-0.1650186E+00)
number of electron 674.0000008 magnetization 26.3908780
augmentation part 200.1388106 magnetization 16.7943444
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.121494 electrons x Angstroem
Tr[quadrupol] -14264.814637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -6.027590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52714E+00 rms(broyden)= 0.52712E+00
rms(prec ) = 0.55754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
5.6066 2.2174 1.4066 1.4066 0.8917 0.7361 0.7361 0.6303 0.6303 0.4236
0.2768 0.2768 0.1261 0.3030 0.2439 0.2006 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.62436142
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408033.53356349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.13585620
PAW double counting = 62109.98086151 -60487.26647424
entropy T*S EENTRO = -0.00651486
eigenvalues EBANDS = -2277.67148692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.05781662 eV
energy without entropy = -405.05130175 energy(sigma->0) = -405.05564499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14101
total energy-change (2. order) :-0.3978566E+01 (-0.2217974E+00)
number of electron 674.0000008 magnetization 21.8269928
augmentation part 200.0171293 magnetization 14.8642847
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.195752 electrons x Angstroem
Tr[quadrupol] -14265.403156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001121 eV
added-field ion interaction -9.127666 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67014E+00 rms(broyden)= 0.67013E+00
rms(prec ) = 0.74306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
7.5843 2.2620 1.5309 1.5309 0.8906 0.7551 0.7551 0.6350 0.6350 0.4935
0.1261 0.2768 0.2768 0.3239 0.2616 0.2439 0.2007 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.52359609
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408040.47040033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.33502605
PAW double counting = 61970.34005891 -60346.62616250
entropy T*S EENTRO = -0.02236571
eigenvalues EBANDS = -2269.79527845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03638218 eV
energy without entropy = -409.01401647 energy(sigma->0) = -409.02892694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12674
total energy-change (2. order) :-0.1695129E+01 (-0.7834292E-01)
number of electron 674.0000008 magnetization 18.3829215
augmentation part 199.9423949 magnetization 13.2938064
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.250006 electrons x Angstroem
Tr[quadrupol] -14265.673141
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001829 eV
added-field ion interaction -9.419721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69262E+00 rms(broyden)= 0.69262E+00
rms(prec ) = 0.78773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0730
8.5554 2.2849 1.6043 1.6043 0.7633 0.7633 0.8469 0.6459 0.6459 0.1261
0.3863 0.2769 0.2769 0.3441 0.3441 0.2748 0.2440 0.1998 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.23083405
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408034.04024824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.01248576
PAW double counting = 61880.38270993 -60256.11091946
entropy T*S EENTRO = -0.02041336
eigenvalues EBANDS = -2276.86510355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.73151110 eV
energy without entropy = -410.71109774 energy(sigma->0) = -410.72470665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11545
total energy-change (2. order) :-0.4489906E+00 (-0.2806673E-01)
number of electron 674.0000008 magnetization 16.4053242
augmentation part 199.9209165 magnetization 12.8081454
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.272060 electrons x Angstroem
Tr[quadrupol] -14265.827562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002165 eV
added-field ion interaction -9.438937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65213E+00 rms(broyden)= 0.65212E+00
rms(prec ) = 0.72484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0648
8.9943 2.2803 1.6600 1.6600 0.7667 0.7667 0.8287 0.6678 0.6678 0.3833
0.3833 0.3978 0.2768 0.2768 0.1261 0.2977 0.2436 0.2185 0.2012 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.21128128
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408025.28664105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.56748645
PAW double counting = 61835.43204073 -60211.05640838
entropy T*S EENTRO = -0.01996118
eigenvalues EBANDS = -2285.70744337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.18050175 eV
energy without entropy = -411.16054057 energy(sigma->0) = -411.17384802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10706
total energy-change (2. order) :-0.6561312E+00 (-0.8059254E-02)
number of electron 674.0000008 magnetization 13.7626967
augmentation part 199.9330824 magnetization 10.9357612
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.286620 electrons x Angstroem
Tr[quadrupol] -14265.786560
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002403 eV
added-field ion interaction -9.944075 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61814E+00 rms(broyden)= 0.61814E+00
rms(prec ) = 0.68417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
9.4789 2.2500 1.7523 1.7523 0.7678 0.7678 0.8329 0.6856 0.6856 0.5411
0.5411 0.4461 0.2768 0.2768 0.3157 0.1261 0.2515 0.2455 0.2038 0.1980
0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.70590491
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408017.41347384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83160864
PAW double counting = 61825.74374978 -60201.56970333
entropy T*S EENTRO = -0.01312700
eigenvalues EBANDS = -2292.80073583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.83663291 eV
energy without entropy = -411.82350591 energy(sigma->0) = -411.83225724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) :-0.6127230E+00 (-0.1033197E-01)
number of electron 674.0000008 magnetization 8.4824772
augmentation part 199.9600703 magnetization 6.4700890
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.286550 electrons x Angstroem
Tr[quadrupol] -14265.696194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002402 eV
added-field ion interaction -7.376796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54578E+00 rms(broyden)= 0.54578E+00
rms(prec ) = 0.59623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
11.9217 2.1940 2.1940 2.0742 0.8873 0.7956 0.7956 0.7923 0.7923 0.6965
0.6965 0.5478 0.3740 0.2768 0.2768 0.1261 0.3076 0.2498 0.2438 0.1998
0.1998 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.27318492
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -408004.84275028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03959441
PAW double counting = 61831.11046704 -60207.48309752
entropy T*S EENTRO = 0.00303178
eigenvalues EBANDS = -2307.22893001
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.44935589 eV
energy without entropy = -412.45238767 energy(sigma->0) = -412.45036648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12001
total energy-change (2. order) :-0.7442590E+00 (-0.1783231E-01)
number of electron 674.0000008 magnetization 6.0300543
augmentation part 200.0548888 magnetization 4.7692803
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.254598 electrons x Angstroem
Tr[quadrupol] -14265.220270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001896 eV
added-field ion interaction -4.275347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33980E+00 rms(broyden)= 0.33979E+00
rms(prec ) = 0.36279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3123
14.5572 2.3460 2.3460 1.9740 0.7999 0.7999 0.7776 0.7776 0.7841 0.7841
0.7324 0.5570 0.5570 0.1261 0.2768 0.2768 0.3492 0.3052 0.2454 0.2454
0.2000 0.1995 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.37513994
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407968.91688977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82771805
PAW double counting = 61878.12279551 -60256.05861802
entropy T*S EENTRO = 0.00743635
eigenvalues EBANDS = -2344.23034073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.19361489 eV
energy without entropy = -413.20105125 energy(sigma->0) = -413.19609368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) :-0.9394519E+00 (-0.7393657E-02)
number of electron 674.0000008 magnetization 5.3300067
augmentation part 200.0999017 magnetization 4.4903331
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.211808 electrons x Angstroem
Tr[quadrupol] -14264.909800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001312 eV
added-field ion interaction -1.028979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26713E+00 rms(broyden)= 0.26712E+00
rms(prec ) = 0.28678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
16.1889 2.4095 2.4095 1.9646 0.8910 0.8910 0.9370 0.9370 0.7616 0.7616
0.6353 0.5925 0.5925 0.3951 0.1261 0.2768 0.2768 0.3256 0.2825 0.2487
0.2426 0.2000 0.1995 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62209127
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407946.92114100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.68617430
PAW double counting = 61903.69951213 -60282.30265247
entropy T*S EENTRO = 0.00472474
eigenvalues EBANDS = -2368.60091948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.13306675 eV
energy without entropy = -414.13779149 energy(sigma->0) = -414.13464166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) :-0.7245599E+00 (-0.4707524E-02)
number of electron 674.0000008 magnetization 5.2490027
augmentation part 200.1163556 magnetization 4.4577124
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.193701 electrons x Angstroem
Tr[quadrupol] -14264.383311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction -2.674811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26280E+00 rms(broyden)= 0.26280E+00
rms(prec ) = 0.29055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
17.4708 2.4992 2.4992 1.9839 1.0070 1.0070 1.0065 1.0065 0.7550 0.7550
0.6087 0.6087 0.6342 0.4950 0.1261 0.2768 0.2768 0.3492 0.3013 0.2001
0.1993 0.2528 0.2393 0.2326 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.97647430
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407929.78035631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89163015
PAW double counting = 61919.15192008 -60298.00526712
entropy T*S EENTRO = 0.00584391
eigenvalues EBANDS = -2383.77701538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85762660 eV
energy without entropy = -414.86347051 energy(sigma->0) = -414.85957457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.5205355E+00 (-0.3601247E-02)
number of electron 674.0000008 magnetization 4.7161885
augmentation part 200.1259772 magnetization 3.8738310
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.160836 electrons x Angstroem
Tr[quadrupol] -14263.616094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000757 eV
added-field ion interaction -8.459355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22240E+00 rms(broyden)= 0.22240E+00
rms(prec ) = 0.24701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
19.4323 2.7150 2.7150 1.9994 1.2399 1.2399 0.9391 0.9391 0.7499 0.7499
0.6379 0.6379 0.6528 0.6078 0.3721 0.2768 0.2768 0.1261 0.3147 0.2836
0.2446 0.2446 0.2000 0.1995 0.1650 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19227169
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407916.61367833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32031180
PAW double counting = 61933.08023186 -60312.10112310
entropy T*S EENTRO = 0.00498517
eigenvalues EBANDS = -2390.94030492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37816206 eV
energy without entropy = -415.38314722 energy(sigma->0) = -415.37982378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.7169661E+00 (-0.4515409E-02)
number of electron 674.0000008 magnetization 3.5792059
augmentation part 200.1511154 magnetization 2.8081703
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.147103 electrons x Angstroem
Tr[quadrupol] -14263.019667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000633 eV
added-field ion interaction -3.786925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15025E+00 rms(broyden)= 0.15025E+00
rms(prec ) = 0.15745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
21.2831 2.7600 2.7600 1.9457 1.4324 1.4324 0.8884 0.8884 0.7556 0.7556
0.6556 0.6556 0.6356 0.6356 0.4873 0.2768 0.2768 0.3551 0.1261 0.3113
0.2711 0.2449 0.2449 0.2000 0.1994 0.1646 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.86482474
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407891.51975535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47256907
PAW double counting = 61954.26852397 -60333.65808723
entropy T*S EENTRO = 0.00525577
eigenvalues EBANDS = -2420.20760287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09512813 eV
energy without entropy = -416.10038389 energy(sigma->0) = -416.09688005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10660
total energy-change (2. order) :-0.4004274E+00 (-0.2390967E-02)
number of electron 674.0000008 magnetization 2.9163942
augmentation part 200.1891325 magnetization 2.3505121
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.098286 electrons x Angstroem
Tr[quadrupol] -14262.266983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000283 eV
added-field ion interaction -4.876222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11654E+00 rms(broyden)= 0.11654E+00
rms(prec ) = 0.13021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
22.0963 2.7805 2.7805 1.8981 1.5350 1.5350 0.8622 0.8622 0.7775 0.7775
0.6759 0.6759 0.6576 0.6576 0.5846 0.3772 0.2768 0.2768 0.1261 0.3317
0.2998 0.2659 0.2442 0.2442 0.2000 0.1994 0.1647 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77587889
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407868.54738713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93946110
PAW double counting = 61962.89611613 -60342.53611892
entropy T*S EENTRO = 0.00236953
eigenvalues EBANDS = -2441.70501892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.49555556 eV
energy without entropy = -416.49792509 energy(sigma->0) = -416.49634540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.8631647E-01 (-0.9258541E-03)
number of electron 674.0000008 magnetization 2.5117237
augmentation part 200.2023970 magnetization 2.0801982
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.072557 electrons x Angstroem
Tr[quadrupol] -14261.835110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction -4.465680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99485E-01 rms(broyden)= 0.99484E-01
rms(prec ) = 0.11416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
22.3566 2.8383 2.8383 1.8244 1.5672 1.5672 0.8703 0.8703 0.7772 0.7772
0.7430 0.7430 0.6319 0.6319 0.5892 0.4330 0.3662 0.2768 0.2768 0.1261
0.3017 0.3017 0.2576 0.2471 0.2441 0.2000 0.1994 0.1647 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.18654933
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407855.28375899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80211850
PAW double counting = 61964.20800437 -60343.87321714
entropy T*S EENTRO = 0.00111893
eigenvalues EBANDS = -2455.30183080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58187203 eV
energy without entropy = -416.58299096 energy(sigma->0) = -416.58224501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10536
total energy-change (2. order) :-0.4937746E-01 (-0.5366537E-03)
number of electron 674.0000008 magnetization 2.1339412
augmentation part 200.2089166 magnetization 1.7806161
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.063733 electrons x Angstroem
Tr[quadrupol] -14261.413877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000119 eV
added-field ion interaction -4.112727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82643E-01 rms(broyden)= 0.82641E-01
rms(prec ) = 0.88827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4777
22.6121 2.9183 2.9183 1.7571 1.5863 1.5863 0.9390 0.9390 0.8583 0.8583
0.7556 0.7556 0.6141 0.6141 0.5964 0.5964 0.3927 0.2768 0.2768 0.1261
0.3351 0.3103 0.2701 0.2445 0.2445 0.2000 0.1994 0.2177 0.1648 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.53953711
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407843.42725493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72432567
PAW double counting = 61968.99676999 -60348.67350956
entropy T*S EENTRO = 0.00046379
eigenvalues EBANDS = -2467.47072535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63124949 eV
energy without entropy = -416.63171329 energy(sigma->0) = -416.63140409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.6131140E-01 (-0.5304396E-03)
number of electron 674.0000008 magnetization 1.5424029
augmentation part 200.2112838 magnetization 1.2620836
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.054617 electrons x Angstroem
Tr[quadrupol] -14260.935925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -3.524475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79618E-01 rms(broyden)= 0.79616E-01
rms(prec ) = 0.84585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
23.0379 3.0056 3.0056 1.6971 1.6971 1.6098 0.9964 0.9964 1.0102 1.0102
0.7563 0.7563 0.6354 0.6354 0.6348 0.6348 0.4263 0.2768 0.2768 0.3523
0.1261 0.3105 0.2849 0.2578 0.2444 0.2444 0.2000 0.1994 0.1647 0.1670
0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.12782139
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407829.99171962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64193359
PAW double counting = 61976.35530869 -60356.02948376
entropy T*S EENTRO = -0.00071125
eigenvalues EBANDS = -2481.47485370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.69256089 eV
energy without entropy = -416.69184964 energy(sigma->0) = -416.69232381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.2678490E-01 (-0.6269009E-03)
number of electron 674.0000008 magnetization 0.9077261
augmentation part 200.2158576 magnetization 0.7504826
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.043633 electrons x Angstroem
Tr[quadrupol] -14260.326614
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -2.685505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64616E-01 rms(broyden)= 0.64614E-01
rms(prec ) = 0.71062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
23.6105 2.9931 2.9931 1.9512 1.9512 1.6594 1.1046 1.1046 0.9812 0.9812
0.7610 0.7610 0.6463 0.6463 0.6727 0.6727 0.5518 0.3863 0.2768 0.2768
0.1261 0.3411 0.3091 0.2757 0.2493 0.2440 0.2440 0.2000 0.1994 0.1647
0.1664 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96682224
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407812.02242539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58015579
PAW double counting = 61983.63224017 -60363.29724613
entropy T*S EENTRO = -0.00071672
eigenvalues EBANDS = -2500.25731953
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71934580 eV
energy without entropy = -416.71862908 energy(sigma->0) = -416.71910689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10775
total energy-change (2. order) :-0.7910210E-01 (-0.3589808E-03)
number of electron 674.0000008 magnetization 0.4197865
augmentation part 200.2259693 magnetization 0.3910562
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.030264 electrons x Angstroem
Tr[quadrupol] -14259.961958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction -1.772357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56106E-01 rms(broyden)= 0.56103E-01
rms(prec ) = 0.59478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
23.7869 3.3128 2.6469 2.6469 1.9806 1.9806 0.9728 0.9728 1.0540 1.0013
1.0013 0.7632 0.7632 0.6428 0.6428 0.6724 0.5878 0.4337 0.2768 0.2768
0.3673 0.1261 0.3327 0.3080 0.2718 0.2436 0.2436 0.2447 0.2000 0.1994
0.1647 0.1677 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.87999896
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407799.45560544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46708795
PAW double counting = 61978.44064407 -60358.02012741
entropy T*S EENTRO = -0.00084696
eigenvalues EBANDS = -2513.78874284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79844789 eV
energy without entropy = -416.79760094 energy(sigma->0) = -416.79816557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.7755891E-01 (-0.6279431E-03)
number of electron 674.0000008 magnetization 0.2833126
augmentation part 200.2227782 magnetization 0.3297413
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.024378 electrons x Angstroem
Tr[quadrupol] -14259.457041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction -1.282190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44362E-01 rms(broyden)= 0.44360E-01
rms(prec ) = 0.47189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
23.8158 4.1058 2.7009 2.7009 2.0444 2.0444 1.1341 1.1341 1.1405 0.9439
0.9439 0.7616 0.7616 0.6394 0.6394 0.6058 0.6058 0.5871 0.4007 0.2768
0.2768 0.3576 0.1261 0.3187 0.3034 0.2709 0.2441 0.2431 0.2431 0.2000
0.1994 0.1676 0.1646 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.37017608
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407784.35030427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39485395
PAW double counting = 61967.13049378 -60346.45588963
entropy T*S EENTRO = -0.00018846
eigenvalues EBANDS = -2529.64429203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87600680 eV
energy without entropy = -416.87581834 energy(sigma->0) = -416.87594398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11763
total energy-change (2. order) :-0.6985901E-01 (-0.6137330E-03)
number of electron 674.0000008 magnetization 0.1430118
augmentation part 200.2114591 magnetization 0.1932220
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.032209 electrons x Angstroem
Tr[quadrupol] -14259.090185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -1.597979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46779E-01 rms(broyden)= 0.46778E-01
rms(prec ) = 0.52733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
23.9128 4.7757 2.6408 2.6408 2.0968 2.0968 1.2035 1.2035 1.1997 0.9521
0.9521 0.7607 0.7607 0.6434 0.6434 0.6518 0.6518 0.5809 0.4142 0.3650
0.2768 0.2768 0.1261 0.3291 0.3087 0.2722 0.2547 0.2435 0.2435 0.2430
0.2000 0.1994 0.1676 0.1646 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.05437407
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407775.38333210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34926627
PAW double counting = 61966.09842838 -60345.27364985
entropy T*S EENTRO = 0.00003824
eigenvalues EBANDS = -2538.47013460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.94586582 eV
energy without entropy = -416.94590406 energy(sigma->0) = -416.94587856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11371
total energy-change (2. order) :-0.5016751E-01 (-0.3862025E-03)
number of electron 674.0000008 magnetization -0.0099844
augmentation part 200.2042292 magnetization 0.0509336
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.043217 electrons x Angstroem
Tr[quadrupol] -14258.894890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000055 eV
added-field ion interaction -2.015147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48782E-01 rms(broyden)= 0.48781E-01
rms(prec ) = 0.58566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4945
24.0319 5.3693 2.5008 2.5008 2.0709 2.0709 1.7234 1.1161 1.1161 0.9650
0.9650 0.7609 0.7609 0.6492 0.6492 0.6806 0.6806 0.5571 0.4361 0.4361
0.2768 0.2768 0.3630 0.1261 0.3220 0.3045 0.2719 0.2441 0.2441 0.2432
0.2000 0.1994 0.1913 0.1646 0.1676 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63718118
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407770.65202771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30849872
PAW double counting = 61967.10281567 -60346.21912532
entropy T*S EENTRO = 0.00020749
eigenvalues EBANDS = -2542.85272714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99603333 eV
energy without entropy = -416.99624083 energy(sigma->0) = -416.99610250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.4901673E-01 (-0.2441985E-03)
number of electron 674.0000008 magnetization -0.1047021
augmentation part 200.2029628 magnetization -0.0246973
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.052812 electrons x Angstroem
Tr[quadrupol] -14258.818038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -2.304968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37851E-01 rms(broyden)= 0.37850E-01
rms(prec ) = 0.43798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5299
24.1544 6.6380 2.6750 2.6750 2.6492 1.8549 1.8549 0.9770 0.9770 0.9759
0.9759 0.7626 0.7626 0.8524 0.8524 0.6432 0.6432 0.6021 0.6021 0.4435
0.3700 0.2768 0.2768 0.1261 0.3323 0.3074 0.2828 0.2679 0.2442 0.2442
0.2419 0.2000 0.1994 0.1646 0.1677 0.1663 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.34733332
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.49573252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25380058
PAW double counting = 61968.12619060 -60347.24908440
entropy T*S EENTRO = 0.00051651
eigenvalues EBANDS = -2544.70721793
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04505006 eV
energy without entropy = -417.04556657 energy(sigma->0) = -417.04522223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11954
total energy-change (2. order) :-0.9481200E-01 (-0.4377353E-03)
number of electron 674.0000008 magnetization -0.0396334
augmentation part 200.2065191 magnetization 0.0428682
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.067080 electrons x Angstroem
Tr[quadrupol] -14258.790489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction -2.727585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29215E-01 rms(broyden)= 0.29214E-01
rms(prec ) = 0.31699E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
24.1378 7.8640 2.7483 2.7483 2.7436 1.8916 1.8916 1.1166 1.1166 0.9598
0.9598 0.7622 0.7622 0.8000 0.8000 0.6426 0.6426 0.6350 0.5962 0.4948
0.3871 0.2768 0.2768 0.3620 0.1261 0.3226 0.3084 0.2730 0.2594 0.2439
0.2439 0.2424 0.2000 0.1994 0.1677 0.1660 0.1647 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.92466652
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407767.32748879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14427918
PAW double counting = 61971.74828002 -60350.96433747
entropy T*S EENTRO = 0.00039572
eigenvalues EBANDS = -2545.34480101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13986206 eV
energy without entropy = -417.14025778 energy(sigma->0) = -417.13999396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11591
total energy-change (2. order) :-0.6715438E-01 (-0.2756533E-03)
number of electron 674.0000008 magnetization -0.0384280
augmentation part 200.2083086 magnetization 0.0160393
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.077412 electrons x Angstroem
Tr[quadrupol] -14258.733733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000175 eV
added-field ion interaction -3.147694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18208E-01 rms(broyden)= 0.18207E-01
rms(prec ) = 0.19373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
24.1533 8.1982 2.9331 2.9331 2.5379 1.9264 1.9264 1.1985 1.1985 0.9529
0.9529 0.7616 0.7616 0.8120 0.7201 0.7201 0.6467 0.6467 0.6034 0.6034
0.4347 0.3821 0.2768 0.2768 0.1261 0.3473 0.3174 0.3044 0.2720 0.2496
0.2444 0.2444 0.2405 0.1994 0.2000 0.1676 0.1661 0.1646 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50451429
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407766.05354984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06720814
PAW double counting = 61976.02248740 -60355.33783817
entropy T*S EENTRO = 0.00025502
eigenvalues EBANDS = -2546.08923704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20701643 eV
energy without entropy = -417.20727145 energy(sigma->0) = -417.20710144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11076
total energy-change (2. order) :-0.3364707E-01 (-0.1193028E-03)
number of electron 674.0000008 magnetization -0.0943326
augmentation part 200.2107366 magnetization -0.0473746
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.086432 electrons x Angstroem
Tr[quadrupol] -14258.716431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction -3.256574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14918E-01 rms(broyden)= 0.14918E-01
rms(prec ) = 0.18115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
24.1845 8.6624 3.1403 3.1403 2.3314 2.0041 2.0041 1.2590 1.2590 0.9616
0.9616 0.9601 0.7618 0.7618 0.7893 0.7893 0.6464 0.6464 0.6048 0.6048
0.4615 0.4615 0.3689 0.2768 0.2768 0.1261 0.3353 0.3120 0.3026 0.2706
0.2000 0.1994 0.2487 0.2438 0.2438 0.2398 0.1676 0.1661 0.1646 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39559047
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407765.26583601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02624006
PAW double counting = 61975.22077523 -60354.58099266
entropy T*S EENTRO = 0.00000609
eigenvalues EBANDS = -2546.71559044
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24066350 eV
energy without entropy = -417.24066959 energy(sigma->0) = -417.24066553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) :-0.4730263E-01 (-0.1675142E-03)
number of electron 674.0000008 magnetization -0.0764943
augmentation part 200.2125487 magnetization -0.0281151
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.095138 electrons x Angstroem
Tr[quadrupol] -14258.719167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000265 eV
added-field ion interaction -3.584620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11323E-01 rms(broyden)= 0.11322E-01
rms(prec ) = 0.12052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
24.1247 10.1804 3.1768 3.1768 2.1629 2.1629 1.8037 1.8037 1.1230 1.1230
0.9685 0.9685 0.8867 0.8867 0.7617 0.7617 0.6449 0.6449 0.7144 0.6354
0.5853 0.4699 0.3869 0.2768 0.2768 0.3606 0.1261 0.3252 0.3076 0.2876
0.2705 0.2000 0.1994 0.2466 0.2438 0.2438 0.2395 0.1676 0.1661 0.1646
0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.06749819
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407765.24292647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97408890
PAW double counting = 61970.45295313 -60349.82234958
entropy T*S EENTRO = -0.00011774
eigenvalues EBANDS = -2546.39625634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28796613 eV
energy without entropy = -417.28784839 energy(sigma->0) = -417.28792689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.4356570E-01 (-0.9843972E-04)
number of electron 674.0000008 magnetization -0.0404100
augmentation part 200.2100998 magnetization -0.0049163
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.103187 electrons x Angstroem
Tr[quadrupol] -14258.735412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000311 eV
added-field ion interaction -3.580004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91827E-02 rms(broyden)= 0.91824E-02
rms(prec ) = 0.99529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
24.0842 11.0580 3.2198 3.2198 2.2340 2.2340 1.8398 1.8398 0.9712 0.9712
1.0344 1.0344 0.9618 0.9618 0.7617 0.7617 0.8569 0.6450 0.6450 0.6582
0.5723 0.4691 0.4160 0.1261 0.3774 0.2768 0.2768 0.3470 0.3187 0.3083
0.2000 0.1994 0.2806 0.2699 0.2457 0.2440 0.2440 0.2393 0.1676 0.1661
0.1646 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07206767
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407765.66420016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93978191
PAW double counting = 61967.10954352 -60346.44436500
entropy T*S EENTRO = -0.00009778
eigenvalues EBANDS = -2546.02340577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33153184 eV
energy without entropy = -417.33143405 energy(sigma->0) = -417.33149924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.1718198E-01 (-0.2584532E-04)
number of electron 674.0000008 magnetization -0.0448139
augmentation part 200.2085081 magnetization -0.0216266
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.107033 electrons x Angstroem
Tr[quadrupol] -14258.724330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000335 eV
added-field ion interaction -3.713436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50839E-02 rms(broyden)= 0.50837E-02
rms(prec ) = 0.53984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5712
24.1278 11.4075 3.3992 3.3992 2.2643 2.2643 1.7221 1.7221 1.4232 1.0818
1.0818 0.9706 0.9706 0.7617 0.7617 0.8196 0.7673 0.7673 0.6454 0.6454
0.5434 0.5434 0.4990 0.4040 0.1261 0.2768 0.2768 0.3637 0.3316 0.3131
0.3045 0.2000 0.1994 0.2748 0.2684 0.2459 0.2438 0.2438 0.2393 0.1676
0.1661 0.1646 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93861240
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407765.77085837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92915261
PAW double counting = 61966.77782042 -60346.09444119
entropy T*S EENTRO = -0.00005968
eigenvalues EBANDS = -2545.80808378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34871381 eV
energy without entropy = -417.34865413 energy(sigma->0) = -417.34869392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8821
total energy-change (2. order) :-0.5795656E-02 (-0.8741591E-05)
number of electron 674.0000008 magnetization -0.0460268
augmentation part 200.2088271 magnetization -0.0249487
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.109895 electrons x Angstroem
Tr[quadrupol] -14258.738683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000353 eV
added-field ion interaction -3.484862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40157E-02 rms(broyden)= 0.40155E-02
rms(prec ) = 0.45539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
24.1270 11.5450 3.4727 3.4727 2.3196 2.3196 1.7256 1.7256 1.5672 1.0986
1.0986 0.9660 0.9660 0.7617 0.7617 0.8767 0.7569 0.7569 0.6461 0.6461
0.5659 0.5659 0.5405 0.4605 0.3897 0.1261 0.2768 0.2768 0.3593 0.3288
0.3093 0.3005 0.2000 0.1994 0.2726 0.2661 0.2458 0.2437 0.2437 0.2392
0.1676 0.1661 0.1646 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.16716785
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407765.84774839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92430599
PAW double counting = 61966.63203608 -60345.94399120
entropy T*S EENTRO = -0.00004169
eigenvalues EBANDS = -2545.96538187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35450947 eV
energy without entropy = -417.35446778 energy(sigma->0) = -417.35449557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8138
total energy-change (2. order) :-0.1847183E-02 (-0.3980813E-05)
number of electron 674.0000008 magnetization -0.0263431
augmentation part 200.2091259 magnetization -0.0072214
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.112017 electrons x Angstroem
Tr[quadrupol] -14258.766362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -3.217928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31515E-02 rms(broyden)= 0.31513E-02
rms(prec ) = 0.32887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
24.1218 11.6202 2.8832 2.8832 2.2169 2.2169 1.5354 1.5354 0.9708 0.9708
1.1096 0.9727 0.9045 0.9045 0.6429 0.6429 0.5335 0.5335 0.5963 0.4825
0.4077 0.3596 0.3422 0.3202 0.1520 0.1636 0.1661 0.1661 0.1688 0.1931
0.3031 0.1995 0.2777 0.2777 0.2712 0.2643 0.2401 0.2401 0.2494 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.43408838
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407766.25426167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92385806
PAW double counting = 61966.27404402 -60345.58090495
entropy T*S EENTRO = -0.00000586
eigenvalues EBANDS = -2545.83231840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35635665 eV
energy without entropy = -417.35635079 energy(sigma->0) = -417.35635470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7445
total energy-change (2. order) :-0.8504026E-03 (-0.2518772E-05)
number of electron 674.0000008 magnetization -0.0177379
augmentation part 200.2091998 magnetization -0.0048070
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.114471 electrons x Angstroem
Tr[quadrupol] -14258.562269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -7.386904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22680E-02 rms(broyden)= 0.22678E-02
rms(prec ) = 0.24062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
24.1181 11.7819 2.9739 2.9739 2.2226 2.2226 1.6925 1.6925 1.1632 1.1632
0.9754 0.9754 0.9103 0.9103 0.6994 0.5818 0.5818 0.6312 0.6312 0.5120
0.4257 0.3811 0.3567 0.1419 0.3307 0.1636 0.1661 0.1661 0.1672 0.1934
0.3078 0.3078 0.1995 0.2820 0.2716 0.2716 0.2530 0.2494 0.2410 0.2410
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.26509614
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407766.65406227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92569851
PAW double counting = 61966.23578932 -60345.53714925
entropy T*S EENTRO = 0.00001052
eigenvalues EBANDS = -2541.27173379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35720705 eV
energy without entropy = -417.35721757 energy(sigma->0) = -417.35721056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7032
total energy-change (2. order) :-0.4053639E-03 (-0.1457960E-05)
number of electron 674.0000008 magnetization -0.0112185
augmentation part 200.2092804 magnetization -0.0014235
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.117578 electrons x Angstroem
Tr[quadrupol] -14258.479271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000404 eV
added-field ion interaction -9.341429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16852E-02 rms(broyden)= 0.16850E-02
rms(prec ) = 0.20129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
24.1172 11.8995 3.2158 2.9501 2.2023 2.2023 1.8607 1.8607 1.2416 0.9741
0.9741 1.1207 0.9485 0.9485 0.8329 0.5955 0.5955 0.5991 0.5991 0.5620
0.4371 0.4071 0.3652 0.3515 0.1445 0.1636 0.1661 0.1661 0.1673 0.3285
0.1934 0.1995 0.3089 0.3003 0.2806 0.2806 0.2693 0.2494 0.2414 0.2414
0.2467 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.31054963
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407767.08332622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92643062
PAW double counting = 61966.56140359 -60345.86520913
entropy T*S EENTRO = -0.00000198
eigenvalues EBANDS = -2538.88660269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35761242 eV
energy without entropy = -417.35761044 energy(sigma->0) = -417.35761176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6910
total energy-change (2. order) :-0.2970396E-03 (-0.9942388E-06)
number of electron 674.0000008 magnetization -0.0069985
augmentation part 200.2092310 magnetization 0.0002059
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.119245 electrons x Angstroem
Tr[quadrupol] -14258.450246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000416 eV
added-field ion interaction -10.185385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10532E-02 rms(broyden)= 0.10529E-02
rms(prec ) = 0.11067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
24.1184 11.9383 3.3417 2.9902 2.1539 2.1539 1.9764 1.9764 1.2044 1.2044
0.9789 0.9789 0.9632 0.9632 0.9741 0.5879 0.5879 0.6219 0.6219 0.5894
0.5322 0.4306 0.3954 0.3565 0.3476 0.1491 0.1636 0.1662 0.1662 0.1672
0.1930 0.3275 0.1995 0.3022 0.3022 0.2808 0.2808 0.2686 0.2496 0.2415
0.2415 0.2464 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.46658211
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407767.47058786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92739205
PAW double counting = 61966.71634267 -60346.02107533
entropy T*S EENTRO = -0.00000006
eigenvalues EBANDS = -2537.65570682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35790946 eV
energy without entropy = -417.35790940 energy(sigma->0) = -417.35790944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6265
total energy-change (2. order) :-0.1742670E-03 (-0.4972756E-06)
number of electron 674.0000008 magnetization -0.0054876
augmentation part 200.2090398 magnetization -0.0000081
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.119892 electrons x Angstroem
Tr[quadrupol] -14258.435500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction -10.598436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10061E-02 rms(broyden)= 0.10058E-02
rms(prec ) = 0.11421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
24.1189 11.9438 3.2228 3.2228 2.1168 2.1168 2.2661 1.8870 1.3271 1.3271
0.9891 0.9891 1.0408 0.9298 0.9298 0.6624 0.6624 0.5694 0.5694 0.5895
0.5895 0.4418 0.4177 0.3780 0.3549 0.1544 0.1636 0.1666 0.1666 0.1669
0.1913 0.3309 0.1995 0.3178 0.3006 0.3006 0.2771 0.2761 0.2666 0.2500
0.2416 0.2416 0.2462 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.05352672
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407767.71303888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92831027
PAW double counting = 61966.70380229 -60346.00705880
entropy T*S EENTRO = -0.00000494
eigenvalues EBANDS = -2537.00276415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35808373 eV
energy without entropy = -417.35807878 energy(sigma->0) = -417.35808208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5123
total energy-change (2. order) :-0.2243011E-03 (-0.1800141E-06)
number of electron 674.0000008 magnetization -0.0016278
augmentation part 200.2088762 magnetization 0.0029653
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.120307 electrons x Angstroem
Tr[quadrupol] -14258.417859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction -10.994020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77987E-03 rms(broyden)= 0.77949E-03
rms(prec ) = 0.88709E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
17.5793 11.9931 4.0743 2.4048 2.1076 2.1076 1.5115 1.5115 1.3338 0.8640
0.8640 0.9586 0.9586 0.7908 0.6226 0.6226 0.5892 0.5892 0.5219 0.0822
0.4048 0.4048 0.3859 0.3653 0.1678 0.1636 0.1649 0.1657 0.1993 0.3329
0.3175 0.3037 0.2886 0.2769 0.2688 0.2572 0.2383 0.2383 0.2469 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.65794025
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407767.88051788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92891794
PAW double counting = 61966.64249458 -60345.94403473
entropy T*S EENTRO = -0.00000062
eigenvalues EBANDS = -2536.44225134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35830803 eV
energy without entropy = -417.35830741 energy(sigma->0) = -417.35830782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5086
total energy-change (2. order) :-0.7748479E-04 (-0.1392132E-06)
number of electron 674.0000008 magnetization -0.0018165
augmentation part 200.2088128 magnetization 0.0014347
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.120638 electrons x Angstroem
Tr[quadrupol] -14258.437635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -10.664363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67528E-03 rms(broyden)= 0.67484E-03
rms(prec ) = 0.78226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
17.7254 11.9855 4.2753 2.5141 2.1774 2.1774 1.4926 1.4926 1.5910 0.9279
0.9279 0.9800 0.9800 0.7164 0.7164 0.6327 0.6161 0.6161 0.0820 0.5110
0.4347 0.3936 0.3936 0.3884 0.1677 0.1636 0.1657 0.1650 0.3422 0.3327
0.1993 0.3103 0.3040 0.2833 0.2747 0.2677 0.2572 0.2384 0.2384 0.2469
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98759394
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.06614097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92928421
PAW double counting = 61966.61842965 -60345.92091679
entropy T*S EENTRO = -0.00000479
eigenvalues EBANDS = -2536.58577452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35838551 eV
energy without entropy = -417.35838072 energy(sigma->0) = -417.35838391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.4146279E-03 (-0.9813068E-07)
number of electron 674.0000008 magnetization 0.0017886
augmentation part 200.2088404 magnetization 0.0044308
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.120899 electrons x Angstroem
Tr[quadrupol] -14258.453088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -10.326703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45955E-03 rms(broyden)= 0.45891E-03
rms(prec ) = 0.48241E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
17.7711 11.9869 4.6832 2.6786 2.1989 2.1989 1.8186 1.5919 1.5919 1.0006
1.0006 0.8355 0.8355 0.8709 0.8709 0.6340 0.6340 0.6485 0.5786 0.0819
0.5098 0.4079 0.3914 0.3914 0.3698 0.1677 0.1636 0.1657 0.1650 0.3342
0.1993 0.3228 0.3051 0.2968 0.2795 0.2707 0.2593 0.2593 0.2365 0.2386
0.2447 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.32525225
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.20030828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92920382
PAW double counting = 61966.60619903 -60345.90956774
entropy T*S EENTRO = -0.00000513
eigenvalues EBANDS = -2536.78871786
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35880014 eV
energy without entropy = -417.35879501 energy(sigma->0) = -417.35879843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4982
total energy-change (2. order) :-0.3940866E-03 (-0.1407837E-06)
number of electron 674.0000008 magnetization 0.0029341
augmentation part 200.2087995 magnetization 0.0040141
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.121113 electrons x Angstroem
Tr[quadrupol] -14258.487381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -9.622281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32126E-03 rms(broyden)= 0.32035E-03
rms(prec ) = 0.33296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
17.7685 11.9930 5.2610 2.9851 2.1359 2.1359 2.1369 1.5878 1.5878 1.1685
0.8531 0.8531 0.9356 0.9356 0.8333 0.6725 0.6725 0.6228 0.5750 0.5492
0.0815 0.4487 0.4094 0.4094 0.3694 0.3664 0.1676 0.1636 0.1658 0.1650
0.1993 0.3330 0.3191 0.3046 0.2949 0.2775 0.2712 0.2612 0.2542 0.2364
0.2385 0.2445 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02967258
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.37022349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92939144
PAW double counting = 61966.64089044 -60345.94503353
entropy T*S EENTRO = -0.00000198
eigenvalues EBANDS = -2537.32303346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35919423 eV
energy without entropy = -417.35919225 energy(sigma->0) = -417.35919357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.3294274E-03 (-0.8623191E-07)
number of electron 674.0000008 magnetization 0.0004949
augmentation part 200.2087476 magnetization 0.0007892
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.121224 electrons x Angstroem
Tr[quadrupol] -14258.521278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -8.907722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24177E-03 rms(broyden)= 0.24057E-03
rms(prec ) = 0.25418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
17.8309 11.9988 6.1128 3.4378 2.2035 2.1902 2.1902 1.4926 1.4926 1.2459
1.0290 0.9966 0.9966 0.8125 0.8125 0.8346 0.6542 0.6224 0.6224 0.6090
0.0824 0.4812 0.4022 0.3965 0.3965 0.3785 0.1676 0.1636 0.1658 0.1650
0.1993 0.3456 0.3327 0.3170 0.3045 0.2912 0.2778 0.2704 0.2591 0.2539
0.2363 0.2386 0.2445 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.74423091
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.46971064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92935571
PAW double counting = 61966.62657357 -60345.93094771
entropy T*S EENTRO = -0.00000359
eigenvalues EBANDS = -2537.93816567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35952365 eV
energy without entropy = -417.35952006 energy(sigma->0) = -417.35952246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4313
total energy-change (2. order) :-0.3015214E-03 (-0.1274166E-06)
number of electron 674.0000008 magnetization -0.0015343
augmentation part 200.2087424 magnetization -0.0010237
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.121237 electrons x Angstroem
Tr[quadrupol] -14258.535922
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction -8.546931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21405E-03 rms(broyden)= 0.21270E-03
rms(prec ) = 0.23708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
12.6860 11.5435 6.2225 3.4870 2.1576 2.1576 1.6632 1.0852 1.0852 1.2197
1.0569 0.8922 0.8922 0.7643 0.7643 0.6698 0.6698 0.5392 0.5392 0.0655
0.4422 0.3964 0.3964 0.3494 0.1677 0.1632 0.1651 0.1658 0.3278 0.2201
0.3071 0.3071 0.2919 0.2792 0.2710 0.2625 0.2526 0.2461 0.2373 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.10502209
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.48856630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92904617
PAW double counting = 61966.56621018 -60345.87041316
entropy T*S EENTRO = -0.00000109
eigenvalues EBANDS = -2538.28026683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35982517 eV
energy without entropy = -417.35982409 energy(sigma->0) = -417.35982481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) :-0.1631928E-03 (-0.8108560E-07)
number of electron 674.0000008 magnetization -0.0004124
augmentation part 200.2087511 magnetization 0.0003798
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.121128 electrons x Angstroem
Tr[quadrupol] -14258.533953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -8.539229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15324E-03 rms(broyden)= 0.15136E-03
rms(prec ) = 0.15847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
12.7674 11.4522 7.6291 3.5467 2.2114 2.2114 1.6609 1.4640 1.0816 1.0816
1.1066 0.9403 0.9403 0.7760 0.7760 0.6720 0.6720 0.6744 0.0597 0.5294
0.4711 0.4409 0.4048 0.3843 0.3511 0.1675 0.1632 0.1651 0.1658 0.3282
0.2202 0.3112 0.3000 0.2880 0.2778 0.2707 0.2613 0.2526 0.2461 0.2373
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11272518
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.48564608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92879921
PAW double counting = 61966.51375724 -60345.81773060
entropy T*S EENTRO = -0.00000231
eigenvalues EBANDS = -2538.29103478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35998837 eV
energy without entropy = -417.35998606 energy(sigma->0) = -417.35998760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.9030013E-04 (-0.8279316E-07)
number of electron 674.0000008 magnetization -0.0003717
augmentation part 200.2087439 magnetization -0.0000507
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.121108 electrons x Angstroem
Tr[quadrupol] -14258.532943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -8.537877 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16019E-03 rms(broyden)= 0.15838E-03
rms(prec ) = 0.20068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4210
12.9395 11.3302 8.1000 3.5695 2.2605 2.2605 1.7171 1.5962 1.0823 1.0823
1.1672 0.9554 0.9554 0.7866 0.7866 0.7553 0.6718 0.6718 0.5603 0.5603
0.0468 0.4419 0.4030 0.3860 0.3629 0.3520 0.1632 0.1672 0.1651 0.1658
0.3275 0.2190 0.3085 0.2948 0.2887 0.2749 0.2700 0.2616 0.2520 0.2459
0.2371 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11407715
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.51295397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92880942
PAW double counting = 61966.49947806 -60345.80331388
entropy T*S EENTRO = -0.00000253
eigenvalues EBANDS = -2538.26531668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36007867 eV
energy without entropy = -417.36007614 energy(sigma->0) = -417.36007782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3569
total energy-change (2. order) :-0.5234263E-04 (-0.6825878E-07)
number of electron 674.0000008 magnetization -0.0009964
augmentation part 200.2087475 magnetization -0.0007573
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.121043 electrons x Angstroem
Tr[quadrupol] -14258.531943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000429 eV
added-field ion interaction -8.533298 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13171E-03 rms(broyden)= 0.12952E-03
rms(prec ) = 0.17073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
13.2042 11.1901 8.7172 3.7274 2.2672 2.2672 1.8300 1.6198 1.0846 1.0846
1.1989 1.0488 0.9268 0.9268 0.7885 0.7885 0.6834 0.6834 0.6208 0.0488
0.5425 0.4469 0.4214 0.4022 0.3892 0.1632 0.1674 0.1651 0.1658 0.3539
0.3453 0.3262 0.2189 0.3059 0.2930 0.2855 0.2342 0.2399 0.2459 0.2521
0.2614 0.2693 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.11865698
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.50739603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92872832
PAW double counting = 61966.49357843 -60345.79738303
entropy T*S EENTRO = -0.00000211
eigenvalues EBANDS = -2538.27545734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36013101 eV
energy without entropy = -417.36012890 energy(sigma->0) = -417.36013031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3299
total energy-change (2. order) :-0.3276337E-04 (-0.4509236E-07)
number of electron 674.0000008 magnetization -0.0011092
augmentation part 200.2087549 magnetization -0.0007277
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.120977 electrons x Angstroem
Tr[quadrupol] -14258.530891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -8.528607 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83320E-04 rms(broyden)= 0.79807E-04
rms(prec ) = 0.96594E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
13.2417 11.1266 9.0453 3.7939 2.4280 2.4280 1.9350 1.6666 1.3262 1.0865
1.0865 1.1485 0.9370 0.9370 0.7821 0.7821 0.6853 0.6853 0.6559 0.5722
0.5504 0.0546 0.4394 0.4022 0.3906 0.1630 0.1674 0.1649 0.1658 0.3627
0.3542 0.2086 0.3294 0.3182 0.2222 0.2979 0.2849 0.2794 0.2713 0.2617
0.2580 0.2390 0.2461 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.12334799
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.48753537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92861994
PAW double counting = 61966.50008911 -60345.80391524
entropy T*S EENTRO = -0.00000321
eigenvalues EBANDS = -2538.29991077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36016377 eV
energy without entropy = -417.36016057 energy(sigma->0) = -417.36016270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3053
total energy-change (2. order) :-0.1211874E-04 (-0.3577467E-07)
number of electron 674.0000008 magnetization -0.0004843
augmentation part 200.2087575 magnetization -0.0001011
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.120941 electrons x Angstroem
Tr[quadrupol] -14258.530236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -8.526062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61716E-04 rms(broyden)= 0.56886E-04
rms(prec ) = 0.61851E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
12.0317 8.7735 3.9583 2.5053 2.5053 2.2473 1.7078 1.4526 1.3195 1.3195
1.1493 1.1493 0.8593 0.8593 0.6563 0.6563 0.5950 0.5634 0.5634 0.0750
0.4359 0.4359 0.4005 0.1808 0.1723 0.1625 0.1673 0.1654 0.3671 0.3485
0.3320 0.3187 0.2991 0.2853 0.2795 0.2682 0.2577 0.2388 0.2456 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.12589290
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.47298539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92855190
PAW double counting = 61966.51389855 -60345.81776939
entropy T*S EENTRO = -0.00000294
eigenvalues EBANDS = -2538.31690528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36017589 eV
energy without entropy = -417.36017295 energy(sigma->0) = -417.36017491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2617
total energy-change (2. order) :-0.5101181E-05 (-0.1269241E-07)
number of electron 674.0000008 magnetization -0.0004843
augmentation part 200.2087575 magnetization -0.0001011
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.120897 electrons x Angstroem
Tr[quadrupol] -14258.658189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -5.997987 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.65396853
Ewald energy TEWEN = 357865.72851046
-Hartree energ DENC = -407768.47404485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.92857151
PAW double counting = 61966.53066534 -60345.83454143
entropy T*S EENTRO = -0.00000333
eigenvalues EBANDS = -2540.84394052
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36018099 eV
energy without entropy = -417.36017766 energy(sigma->0) = -417.36017988
--------------------------------------------------------------------------------------------------------
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 -73.8632 2 -73.8620 3 -73.8601 4 -73.8587 5 -73.8488
6 -73.8388 7 -73.8463 8 -73.8564 9 -73.8625 10 -73.8569
11 -73.8662 12 -73.8419 13 -73.8623 14 -73.8612 15 -73.8650
16 -73.8583 17 -74.3804 18 -74.3843 19 -74.3689 20 -74.3511
21 -74.3776 22 -74.3704 23 -74.3628 24 -74.3811 25 -74.3480
26 -74.3677 27 -74.3593 28 -74.3686 29 -74.3887 30 -74.3780
31 -74.3706 32 -74.3510 33 -74.3522 34 -74.3346 35 -74.3584
36 -74.3638 37 -74.3600 38 -74.3555 39 -74.3607 40 -74.3609
41 -74.3403 42 -74.3456 43 -74.3409 44 -74.3398 45 -74.3340
46 -74.3579 47 -74.3886 48 -74.3532 49 -73.8075 50 -73.8478
51 -73.8075 52 -73.8601 53 -74.1832 54 -73.8283 55 -73.8316
56 -73.8554 57 -73.8607 58 -73.8450 59 -73.8458 60 -73.8495
61 -73.8618 62 -73.8430 63 -73.8266 64 -73.8619 65 -39.7417
66 -39.5836 67 -38.9626 68 -40.5797 69 -76.7781 70 -76.7962
71 -76.8734 72 -76.3036 73 -95.2274
E-fermi : -0.1863 XC(G=0): -5.1067 alpha+bet : -5.3927
Fermi energy: -0.1863466530
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3794 1.00000
3 -20.9244 1.00000
4 -20.7291 1.00000
5 -12.6469 1.00000
6 -9.8083 1.00000
7 -9.6796 1.00000
8 -9.3275 1.00000
9 -8.4485 1.00000
10 -7.9710 1.00000
11 -7.9695 1.00000
12 -7.9678 1.00000
13 -7.9665 1.00000
14 -7.9603 1.00000
15 -7.9597 1.00000
16 -7.5979 1.00000
17 -7.3120 1.00000
18 -7.2694 1.00000
19 -7.2549 1.00000
20 -7.0406 1.00000
21 -7.0339 1.00000
22 -7.0309 1.00000
23 -6.9181 1.00000
24 -6.8910 1.00000
25 -6.8905 1.00000
26 -6.8877 1.00000
27 -6.8782 1.00000
28 -6.8763 1.00000
29 -6.8737 1.00000
30 -6.8722 1.00000
31 -6.8653 1.00000
32 -6.4585 1.00000
33 -6.4292 1.00000
34 -6.4279 1.00000
35 -6.3671 1.00000
36 -6.1323 1.00000
37 -6.1287 1.00000
38 -6.1256 1.00000
39 -6.1249 1.00000
40 -6.1242 1.00000
41 -6.1213 1.00000
42 -6.1203 1.00000
43 -6.1194 1.00000
44 -6.1184 1.00000
45 -6.1168 1.00000
46 -6.1147 1.00000
47 -6.1131 1.00000
48 -6.1104 1.00000
49 -6.1092 1.00000
50 -6.0887 1.00000
51 -6.0262 1.00000
52 -6.0242 1.00000
53 -6.0142 1.00000
54 -5.9705 1.00000
55 -5.9680 1.00000
56 -5.9618 1.00000
57 -5.9603 1.00000
58 -5.9568 1.00000
59 -5.9550 1.00000
60 -5.8140 1.00000
61 -5.7707 1.00000
62 -5.7648 1.00000
63 -5.7579 1.00000
64 -5.7550 1.00000
65 -5.7472 1.00000
66 -5.6584 1.00000
67 -5.6443 1.00000
68 -5.6400 1.00000
69 -5.6374 1.00000
70 -5.6342 1.00000
71 -5.6334 1.00000
72 -5.5736 1.00000
73 -5.3113 1.00000
74 -5.2897 1.00000
75 -5.2879 1.00000
76 -5.2871 1.00000
77 -5.2841 1.00000
78 -5.2788 1.00000
79 -5.2121 1.00000
80 -5.2020 1.00000
81 -5.1879 1.00000
82 -5.1464 1.00000
83 -5.1366 1.00000
84 -5.1326 1.00000
85 -5.1312 1.00000
86 -5.1293 1.00000
87 -5.1258 1.00000
88 -5.0936 1.00000
89 -5.0928 1.00000
90 -5.0888 1.00000
91 -5.0853 1.00000
92 -5.0806 1.00000
93 -5.0769 1.00000
94 -4.9982 1.00000
95 -4.7703 1.00000
96 -4.6878 1.00000
97 -4.6816 1.00000
98 -4.6786 1.00000
99 -4.6739 1.00000
100 -4.6716 1.00000
101 -4.6390 1.00000
102 -4.6276 1.00000
103 -4.6229 1.00000
104 -4.6223 1.00000
105 -4.6198 1.00000
106 -4.6175 1.00000
107 -4.6163 1.00000
108 -4.6147 1.00000
109 -4.6134 1.00000
110 -4.6118 1.00000
111 -4.6096 1.00000
112 -4.6023 1.00000
113 -4.5495 1.00000
114 -4.4806 1.00000
115 -4.4798 1.00000
116 -4.4770 1.00000
117 -4.4751 1.00000
118 -4.4734 1.00000
119 -4.3422 1.00000
120 -4.2672 1.00000
121 -4.2011 1.00000
122 -4.1936 1.00000
123 -4.1875 1.00000
124 -4.1861 1.00000
125 -4.1848 1.00000
126 -4.1828 1.00000
127 -4.1754 1.00000
128 -4.1688 1.00000
129 -4.1057 1.00000
130 -4.0982 1.00000
131 -4.0851 1.00000
132 -4.0598 1.00000
133 -4.0458 1.00000
134 -4.0370 1.00000
135 -4.0291 1.00000
136 -4.0269 1.00000
137 -4.0236 1.00000
138 -4.0165 1.00000
139 -3.9841 1.00000
140 -3.8845 1.00000
141 -3.8832 1.00000
142 -3.8780 1.00000
143 -3.8743 1.00000
144 -3.8700 1.00000
145 -3.8658 1.00000
146 -3.8641 1.00000
147 -3.8604 1.00000
148 -3.8366 1.00000
149 -3.7525 1.00000
150 -3.7507 1.00000
151 -3.6542 1.00000
152 -3.6501 1.00000
153 -3.6493 1.00000
154 -3.6457 1.00000
155 -3.6398 1.00000
156 -3.6194 1.00000
157 -3.5672 1.00000
158 -3.5618 1.00000
159 -3.5570 1.00000
160 -3.5389 1.00000
161 -3.4097 1.00000
162 -3.4020 1.00000
163 -3.3980 1.00000
164 -3.3961 1.00000
165 -3.3909 1.00000
166 -3.3839 1.00000
167 -3.3069 1.00000
168 -3.3005 1.00000
169 -3.2983 1.00000
170 -3.2942 1.00000
171 -3.2861 1.00000
172 -3.2806 1.00000
173 -3.2798 1.00000
174 -3.2700 1.00000
175 -3.2291 1.00000
176 -3.2202 1.00000
177 -3.2171 1.00000
178 -3.2104 1.00000
179 -3.2089 1.00000
180 -3.2076 1.00000
181 -3.2043 1.00000
182 -3.2019 1.00000
183 -3.2006 1.00000
184 -3.1981 1.00000
185 -3.1957 1.00000
186 -3.1941 1.00000
187 -3.1913 1.00000
188 -3.1909 1.00000
189 -3.1895 1.00000
190 -3.1858 1.00000
191 -3.1805 1.00000
192 -3.1791 1.00000
193 -3.1734 1.00000
194 -3.1708 1.00000
195 -3.0817 1.00000
196 -3.0699 1.00000
197 -3.0609 1.00000
198 -3.0553 1.00000
199 -3.0518 1.00000
200 -3.0448 1.00000
201 -3.0301 1.00000
202 -3.0061 1.00000
203 -2.9961 1.00000
204 -2.9920 1.00000
205 -2.9904 1.00000
206 -2.9680 1.00000
207 -2.9522 1.00000
208 -2.9120 1.00000
209 -2.9055 1.00000
210 -2.9023 1.00000
211 -2.8910 1.00000
212 -2.8785 1.00000
213 -2.8715 1.00000
214 -2.8656 1.00000
215 -2.8431 1.00000
216 -2.7715 1.00000
217 -2.6000 1.00000
218 -2.5000 1.00000
219 -2.4963 1.00000
220 -2.4936 1.00000
221 -2.4905 1.00000
222 -2.4877 1.00000
223 -2.4839 1.00000
224 -2.4479 1.00000
225 -2.4226 1.00000
226 -2.4208 1.00000
227 -2.4178 1.00000
228 -2.4138 1.00000
229 -2.4105 1.00000
230 -2.4094 1.00000
231 -2.3784 1.00000
232 -2.3776 1.00000
233 -2.3681 1.00000
234 -2.3059 1.00000
235 -2.2944 1.00000
236 -2.2718 1.00000
237 -2.2284 1.00000
238 -2.2279 1.00000
239 -2.2187 1.00000
240 -2.2175 1.00000
241 -2.2147 1.00000
242 -2.2082 1.00000
243 -2.1337 1.00000
244 -2.1231 1.00000
245 -2.1203 1.00000
246 -2.1163 1.00000
247 -2.0861 1.00000
248 -2.0176 1.00000
249 -1.8536 1.00000
250 -1.8459 1.00000
251 -1.8437 1.00000
252 -1.8252 1.00000
253 -1.8241 1.00000
254 -1.8221 1.00000
255 -1.7853 1.00000
256 -1.7670 1.00000
257 -1.7593 1.00000
258 -1.7557 1.00000
259 -1.7467 1.00000
260 -1.7382 1.00000
261 -1.7362 1.00000
262 -1.7332 1.00000
263 -1.7101 1.00000
264 -1.7086 1.00000
265 -1.7067 1.00000
266 -1.7027 1.00000
267 -1.6991 1.00000
268 -1.6981 1.00000
269 -1.5557 1.00000
270 -1.5471 1.00000
271 -1.5432 1.00000
272 -1.5277 1.00000
273 -1.5179 1.00000
274 -1.5144 1.00000
275 -1.4911 1.00000
276 -1.4667 1.00000
277 -1.4637 1.00000
278 -1.4604 1.00000
279 -1.4443 1.00000
280 -1.4319 1.00000
281 -1.4127 1.00000
282 -1.4094 1.00000
283 -1.4068 1.00000
284 -1.4009 1.00000
285 -1.3953 1.00000
286 -1.3909 1.00000
287 -1.3837 1.00000
288 -1.2675 1.00000
289 -1.2617 1.00000
290 -1.2524 1.00000
291 -1.2474 1.00000
292 -1.2462 1.00000
293 -1.2435 1.00000
294 -1.2146 1.00000
295 -1.1485 1.00000
296 -1.1451 1.00000
297 -1.1355 1.00000
298 -0.9732 1.00000
299 -0.9436 1.00000
300 -0.9185 1.00000
301 -0.7530 1.00000
302 -0.7489 1.00000
303 -0.7285 1.00000
304 -0.7249 1.00000
305 -0.7225 1.00000
306 -0.7160 1.00000
307 -0.6712 1.00000
308 -0.6679 1.00000
309 -0.6082 1.00000
310 -0.5473 1.00000
311 -0.5287 1.00000
312 -0.5241 1.00000
313 -0.5212 1.00000
314 -0.5103 1.00000
315 -0.4540 1.00000
316 -0.4125 1.00000
317 -0.4087 1.00000
318 -0.3490 1.00002
319 -0.3250 1.00031
320 -0.3207 1.00048
321 -0.3177 1.00065
322 -0.2207 0.95505
323 -0.2054 0.79760
324 -0.1649 0.17129
325 -0.1634 0.15333
326 -0.1560 0.07650
327 -0.1485 0.02201
328 -0.1461 0.00873
329 -0.1447 0.00221
330 -0.1433 -0.00421
331 -0.1408 -0.01337
332 -0.1367 -0.02439
333 -0.1359 -0.02610
334 -0.1329 -0.03090
335 -0.1138 -0.02976
336 -0.0963 -0.01442
337 -0.0937 -0.01251
338 -0.0897 -0.00984
339 0.0455 -0.00000
340 0.0608 -0.00000
341 0.0824 -0.00000
342 0.0860 -0.00000
343 0.0870 -0.00000
344 0.0873 -0.00000
345 0.0892 -0.00000
346 0.0951 -0.00000
347 0.1057 -0.00000
348 0.1071 -0.00000
349 0.1130 -0.00000
350 0.1161 -0.00000
351 0.1183 -0.00000
352 0.1196 -0.00000
353 0.2592 -0.00000
354 0.3826 -0.00000
355 0.3829 -0.00000
356 0.3921 -0.00000
357 0.4103 -0.00000
358 0.4107 -0.00000
359 0.4198 -0.00000
360 0.5614 -0.00000
361 0.7351 -0.00000
362 0.7630 -0.00000
363 0.8154 -0.00000
364 1.8681 0.00000
365 1.8708 0.00000
366 1.8724 0.00000
367 1.8742 0.00000
368 1.8747 0.00000
369 1.8751 0.00000
370 2.0732 0.00000
371 2.1317 0.00000
372 2.1922 0.00000
373 2.1989 0.00000
374 2.2038 0.00000
375 2.2108 0.00000
376 2.2151 0.00000
377 2.2266 0.00000
378 2.3322 0.00000
379 2.3913 0.00000
380 2.3955 0.00000
381 2.4036 0.00000
382 2.4090 0.00000
383 2.4150 0.00000
384 2.4772 0.00000
385 2.5406 0.00000
386 2.5452 0.00000
387 2.5798 0.00000
388 2.8802 0.00000
389 2.8882 0.00000
390 2.8920 0.00000
391 3.2811 0.00000
392 3.4883 0.00000
393 3.5145 0.00000
394 3.5235 0.00000
395 3.5426 0.00000
396 3.5699 0.00000
397 3.7158 0.00000
398 4.3259 0.00000
399 4.4299 0.00000
400 4.5057 0.00000
401 4.5355 0.00000
402 4.5512 0.00000
403 4.5755 0.00000
404 4.8635 0.00000
405 5.0133 0.00000
406 5.2442 0.00000
407 5.2831 0.00000
408 5.3507 0.00000
409 5.3755 0.00000
410 5.4077 0.00000
411 5.4537 0.00000
412 5.4751 0.00000
413 5.5667 0.00000
414 5.7171 0.00000
415 5.8058 0.00000
416 5.8579 0.00000
417 5.8744 0.00000
418 5.9011 0.00000
419 5.9354 0.00000
420 6.0155 0.00000
421 6.1350 0.00000
422 6.3164 0.00000
423 6.3776 0.00000
424 6.3901 0.00000
425 6.4584 0.00000
426 6.4627 0.00000
427 6.4823 0.00000
428 6.4892 0.00000
429 6.5554 0.00000
430 6.6429 0.00000
431 6.7364 0.00000
432 6.8099 0.00000
433 6.8349 0.00000
434 6.8605 0.00000
435 6.8745 0.00000
436 6.9307 0.00000
437 7.0526 0.00000
438 7.1302 0.00000
439 7.1797 0.00000
440 7.1877 0.00000
441 7.2272 0.00000
442 7.2667 0.00000
443 7.2962 0.00000
444 7.3476 0.00000
445 7.3759 0.00000
446 7.4156 0.00000
447 7.4434 0.00000
448 7.4675 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3793 1.00000
3 -20.9243 1.00000
4 -20.7290 1.00000
5 -12.6469 1.00000
6 -9.6847 1.00000
7 -9.5598 1.00000
8 -9.3271 1.00000
9 -8.8822 1.00000
10 -8.2739 1.00000
11 -8.2700 1.00000
12 -8.2098 1.00000
13 -7.6246 1.00000
14 -7.5342 1.00000
15 -7.3834 1.00000
16 -7.3796 1.00000
17 -7.2623 1.00000
18 -7.2389 1.00000
19 -7.0764 1.00000
20 -7.0512 1.00000
21 -7.0445 1.00000
22 -7.0385 1.00000
23 -7.0301 1.00000
24 -6.8680 1.00000
25 -6.8631 1.00000
26 -6.8076 1.00000
27 -6.7091 1.00000
28 -6.7040 1.00000
29 -6.6735 1.00000
30 -6.6433 1.00000
31 -6.6406 1.00000
32 -6.5630 1.00000
33 -6.5365 1.00000
34 -6.5074 1.00000
35 -6.4489 1.00000
36 -6.4246 1.00000
37 -6.4174 1.00000
38 -6.3569 1.00000
39 -6.3084 1.00000
40 -6.3041 1.00000
41 -6.2941 1.00000
42 -6.2791 1.00000
43 -6.2664 1.00000
44 -6.1718 1.00000
45 -6.1669 1.00000
46 -6.1478 1.00000
47 -6.1031 1.00000
48 -6.0598 1.00000
49 -6.0506 1.00000
50 -5.9946 1.00000
51 -5.9920 1.00000
52 -5.9688 1.00000
53 -5.9629 1.00000
54 -5.9459 1.00000
55 -5.9426 1.00000
56 -5.9254 1.00000
57 -5.9086 1.00000
58 -5.9009 1.00000
59 -5.8969 1.00000
60 -5.8933 1.00000
61 -5.8903 1.00000
62 -5.8876 1.00000
63 -5.8730 1.00000
64 -5.8112 1.00000
65 -5.8072 1.00000
66 -5.7490 1.00000
67 -5.7305 1.00000
68 -5.7009 1.00000
69 -5.6627 1.00000
70 -5.6343 1.00000
71 -5.5980 1.00000
72 -5.5561 1.00000
73 -5.5489 1.00000
74 -5.5453 1.00000
75 -5.5190 1.00000
76 -5.4759 1.00000
77 -5.4719 1.00000
78 -5.3530 1.00000
79 -5.3481 1.00000
80 -5.2467 1.00000
81 -5.2381 1.00000
82 -5.1932 1.00000
83 -5.1770 1.00000
84 -5.1387 1.00000
85 -5.1251 1.00000
86 -5.1196 1.00000
87 -5.0498 1.00000
88 -5.0226 1.00000
89 -5.0156 1.00000
90 -5.0059 1.00000
91 -4.9895 1.00000
92 -4.9637 1.00000
93 -4.9513 1.00000
94 -4.9316 1.00000
95 -4.9274 1.00000
96 -4.8912 1.00000
97 -4.8482 1.00000
98 -4.8331 1.00000
99 -4.7920 1.00000
100 -4.7718 1.00000
101 -4.7333 1.00000
102 -4.7283 1.00000
103 -4.7138 1.00000
104 -4.6950 1.00000
105 -4.6880 1.00000
106 -4.6660 1.00000
107 -4.6545 1.00000
108 -4.5970 1.00000
109 -4.5684 1.00000
110 -4.5528 1.00000
111 -4.5392 1.00000
112 -4.5228 1.00000
113 -4.5049 1.00000
114 -4.4820 1.00000
115 -4.4517 1.00000
116 -4.4258 1.00000
117 -4.3761 1.00000
118 -4.3132 1.00000
119 -4.3116 1.00000
120 -4.3032 1.00000
121 -4.2722 1.00000
122 -4.2598 1.00000
123 -4.2336 1.00000
124 -4.1877 1.00000
125 -4.1436 1.00000
126 -4.1117 1.00000
127 -4.1051 1.00000
128 -4.1003 1.00000
129 -4.0918 1.00000
130 -4.0711 1.00000
131 -4.0400 1.00000
132 -4.0079 1.00000
133 -4.0002 1.00000
134 -3.9980 1.00000
135 -3.9879 1.00000
136 -3.9829 1.00000
137 -3.9407 1.00000
138 -3.9302 1.00000
139 -3.9247 1.00000
140 -3.9073 1.00000
141 -3.8973 1.00000
142 -3.8761 1.00000
143 -3.8687 1.00000
144 -3.8419 1.00000
145 -3.8118 1.00000
146 -3.8019 1.00000
147 -3.7175 1.00000
148 -3.7067 1.00000
149 -3.6992 1.00000
150 -3.6934 1.00000
151 -3.6840 1.00000
152 -3.6795 1.00000
153 -3.6581 1.00000
154 -3.6193 1.00000
155 -3.6134 1.00000
156 -3.5918 1.00000
157 -3.5695 1.00000
158 -3.5643 1.00000
159 -3.5521 1.00000
160 -3.5444 1.00000
161 -3.5304 1.00000
162 -3.5031 1.00000
163 -3.4971 1.00000
164 -3.4916 1.00000
165 -3.4815 1.00000
166 -3.4727 1.00000
167 -3.4679 1.00000
168 -3.4437 1.00000
169 -3.4338 1.00000
170 -3.4299 1.00000
171 -3.3801 1.00000
172 -3.3741 1.00000
173 -3.3540 1.00000
174 -3.3458 1.00000
175 -3.3421 1.00000
176 -3.3309 1.00000
177 -3.3168 1.00000
178 -3.3109 1.00000
179 -3.2970 1.00000
180 -3.2909 1.00000
181 -3.2837 1.00000
182 -3.2309 1.00000
183 -3.2227 1.00000
184 -3.2000 1.00000
185 -3.1847 1.00000
186 -3.1788 1.00000
187 -3.1694 1.00000
188 -3.1602 1.00000
189 -3.1489 1.00000
190 -3.1385 1.00000
191 -3.1343 1.00000
192 -3.1315 1.00000
193 -3.1246 1.00000
194 -3.1072 1.00000
195 -3.1041 1.00000
196 -3.0940 1.00000
197 -3.0823 1.00000
198 -3.0461 1.00000
199 -3.0283 1.00000
200 -2.9506 1.00000
201 -2.9271 1.00000
202 -2.9166 1.00000
203 -2.8667 1.00000
204 -2.8446 1.00000
205 -2.8372 1.00000
206 -2.8196 1.00000
207 -2.8184 1.00000
208 -2.8029 1.00000
209 -2.7263 1.00000
210 -2.7156 1.00000
211 -2.7057 1.00000
212 -2.7020 1.00000
213 -2.6991 1.00000
214 -2.6625 1.00000
215 -2.5536 1.00000
216 -2.5419 1.00000
217 -2.5395 1.00000
218 -2.5340 1.00000
219 -2.5213 1.00000
220 -2.4964 1.00000
221 -2.4350 1.00000
222 -2.3848 1.00000
223 -2.3683 1.00000
224 -2.3644 1.00000
225 -2.3621 1.00000
226 -2.3596 1.00000
227 -2.3556 1.00000
228 -2.3503 1.00000
229 -2.3467 1.00000
230 -2.3427 1.00000
231 -2.3373 1.00000
232 -2.3142 1.00000
233 -2.3014 1.00000
234 -2.2774 1.00000
235 -2.2602 1.00000
236 -2.2570 1.00000
237 -2.2317 1.00000
238 -2.1664 1.00000
239 -2.1631 1.00000
240 -2.1558 1.00000
241 -2.1546 1.00000
242 -2.1076 1.00000
243 -2.0918 1.00000
244 -2.0660 1.00000
245 -2.0218 1.00000
246 -1.9848 1.00000
247 -1.9576 1.00000
248 -1.9493 1.00000
249 -1.9200 1.00000
250 -1.9088 1.00000
251 -1.8856 1.00000
252 -1.8809 1.00000
253 -1.7960 1.00000
254 -1.7922 1.00000
255 -1.7778 1.00000
256 -1.7595 1.00000
257 -1.7048 1.00000
258 -1.7001 1.00000
259 -1.6089 1.00000
260 -1.5911 1.00000
261 -1.5870 1.00000
262 -1.5722 1.00000
263 -1.5689 1.00000
264 -1.5519 1.00000
265 -1.5499 1.00000
266 -1.5079 1.00000
267 -1.5002 1.00000
268 -1.4202 1.00000
269 -1.4013 1.00000
270 -1.3917 1.00000
271 -1.3856 1.00000
272 -1.3786 1.00000
273 -1.3672 1.00000
274 -1.3332 1.00000
275 -1.3251 1.00000
276 -1.3072 1.00000
277 -1.2999 1.00000
278 -1.2946 1.00000
279 -1.2880 1.00000
280 -1.2825 1.00000
281 -1.2617 1.00000
282 -1.2541 1.00000
283 -1.2452 1.00000
284 -1.2185 1.00000
285 -1.1979 1.00000
286 -1.1851 1.00000
287 -1.1697 1.00000
288 -1.1405 1.00000
289 -1.1224 1.00000
290 -1.0955 1.00000
291 -1.0924 1.00000
292 -1.0446 1.00000
293 -1.0354 1.00000
294 -1.0304 1.00000
295 -1.0285 1.00000
296 -1.0118 1.00000
297 -0.9763 1.00000
298 -0.8706 1.00000
299 -0.8616 1.00000
300 -0.8301 1.00000
301 -0.8217 1.00000
302 -0.8079 1.00000
303 -0.8023 1.00000
304 -0.7810 1.00000
305 -0.7594 1.00000
306 -0.7373 1.00000
307 -0.7029 1.00000
308 -0.6934 1.00000
309 -0.6764 1.00000
310 -0.6373 1.00000
311 -0.6229 1.00000
312 -0.6210 1.00000
313 -0.6043 1.00000
314 -0.5727 1.00000
315 -0.5565 1.00000
316 -0.5525 1.00000
317 -0.5157 1.00000
318 -0.5052 1.00000
319 -0.4936 1.00000
320 -0.4856 1.00000
321 -0.4440 1.00000
322 -0.4328 1.00000
323 -0.4061 1.00000
324 -0.3942 1.00000
325 -0.3757 1.00000
326 -0.3710 1.00000
327 -0.3675 1.00000
328 -0.3614 1.00000
329 -0.3539 1.00001
330 -0.3273 1.00025
331 -0.3217 1.00044
332 -0.3122 1.00107
333 -0.3091 1.00141
334 -0.2979 1.00352
335 -0.2887 1.00687
336 -0.2447 1.03489
337 -0.2034 0.77100
338 -0.1830 0.44281
339 -0.1753 0.31817
340 -0.1618 0.13439
341 -0.1232 -0.03525
342 -0.1179 -0.03284
343 -0.1111 -0.02742
344 -0.1074 -0.02406
345 -0.1030 -0.02004
346 -0.0962 -0.01435
347 -0.0792 -0.00490
348 -0.0760 -0.00389
349 0.0474 -0.00000
350 0.0770 -0.00000
351 0.0862 -0.00000
352 0.1147 -0.00000
353 0.1243 -0.00000
354 0.1427 -0.00000
355 0.1523 -0.00000
356 0.1588 -0.00000
357 0.3726 -0.00000
358 0.4631 -0.00000
359 0.4818 -0.00000
360 0.4841 -0.00000
361 0.5881 -0.00000
362 0.6336 -0.00000
363 0.6583 -0.00000
364 0.6659 -0.00000
365 0.7644 -0.00000
366 1.3038 0.00000
367 1.4124 0.00000
368 1.4196 0.00000
369 1.5184 0.00000
370 1.5917 0.00000
371 1.6931 0.00000
372 1.7309 0.00000
373 1.7883 0.00000
374 1.7898 0.00000
375 1.8966 0.00000
376 2.0034 0.00000
377 2.1119 0.00000
378 2.1237 0.00000
379 2.2890 0.00000
380 2.3016 0.00000
381 2.7291 0.00000
382 2.7817 0.00000
383 2.8008 0.00000
384 2.8439 0.00000
385 2.9948 0.00000
386 3.0690 0.00000
387 3.3124 0.00000
388 3.3338 0.00000
389 3.3440 0.00000
390 3.3909 0.00000
391 3.5093 0.00000
392 3.8028 0.00000
393 3.8491 0.00000
394 3.9931 0.00000
395 4.0279 0.00000
396 4.0905 0.00000
397 4.1160 0.00000
398 4.1615 0.00000
399 4.2590 0.00000
400 4.2767 0.00000
401 4.7621 0.00000
402 5.0292 0.00000
403 5.0641 0.00000
404 5.0811 0.00000
405 5.2097 0.00000
406 5.2714 0.00000
407 5.3616 0.00000
408 5.4207 0.00000
409 5.4392 0.00000
410 5.4847 0.00000
411 5.5491 0.00000
412 5.5886 0.00000
413 5.7418 0.00000
414 5.7816 0.00000
415 5.8222 0.00000
416 5.8789 0.00000
417 5.8999 0.00000
418 5.9452 0.00000
419 5.9815 0.00000
420 5.9976 0.00000
421 6.0003 0.00000
422 6.0140 0.00000
423 6.0422 0.00000
424 6.0839 0.00000
425 6.0997 0.00000
426 6.1278 0.00000
427 6.2504 0.00000
428 6.3627 0.00000
429 6.4292 0.00000
430 6.4654 0.00000
431 6.4995 0.00000
432 6.6053 0.00000
433 6.6668 0.00000
434 6.7408 0.00000
435 6.7683 0.00000
436 6.7782 0.00000
437 6.8310 0.00000
438 6.8364 0.00000
439 6.8627 0.00000
440 6.8907 0.00000
441 6.9515 0.00000
442 6.9839 0.00000
443 7.0201 0.00000
444 7.0300 0.00000
445 7.0975 0.00000
446 7.1804 0.00000
447 7.2325 0.00000
448 7.2945 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3794 1.00000
3 -20.9243 1.00000
4 -20.7290 1.00000
5 -12.6469 1.00000
6 -9.6848 1.00000
7 -9.5597 1.00000
8 -9.3273 1.00000
9 -8.8819 1.00000
10 -8.2740 1.00000
11 -8.2704 1.00000
12 -8.2097 1.00000
13 -7.6271 1.00000
14 -7.5275 1.00000
15 -7.3837 1.00000
16 -7.3802 1.00000
17 -7.2571 1.00000
18 -7.2480 1.00000
19 -7.0756 1.00000
20 -7.0540 1.00000
21 -7.0481 1.00000
22 -7.0388 1.00000
23 -7.0260 1.00000
24 -6.8667 1.00000
25 -6.8621 1.00000
26 -6.8082 1.00000
27 -6.7073 1.00000
28 -6.7042 1.00000
29 -6.6724 1.00000
30 -6.6424 1.00000
31 -6.6398 1.00000
32 -6.5675 1.00000
33 -6.5351 1.00000
34 -6.5056 1.00000
35 -6.4451 1.00000
36 -6.4229 1.00000
37 -6.4194 1.00000
38 -6.3519 1.00000
39 -6.3159 1.00000
40 -6.3035 1.00000
41 -6.2929 1.00000
42 -6.2778 1.00000
43 -6.2640 1.00000
44 -6.1686 1.00000
45 -6.1638 1.00000
46 -6.1492 1.00000
47 -6.1138 1.00000
48 -6.0601 1.00000
49 -6.0563 1.00000
50 -5.9966 1.00000
51 -5.9942 1.00000
52 -5.9684 1.00000
53 -5.9644 1.00000
54 -5.9472 1.00000
55 -5.9373 1.00000
56 -5.9223 1.00000
57 -5.9136 1.00000
58 -5.9052 1.00000
59 -5.8980 1.00000
60 -5.8957 1.00000
61 -5.8895 1.00000
62 -5.8875 1.00000
63 -5.8845 1.00000
64 -5.8107 1.00000
65 -5.8033 1.00000
66 -5.7450 1.00000
67 -5.7313 1.00000
68 -5.6932 1.00000
69 -5.6636 1.00000
70 -5.6353 1.00000
71 -5.5914 1.00000
72 -5.5556 1.00000
73 -5.5523 1.00000
74 -5.5458 1.00000
75 -5.5142 1.00000
76 -5.4741 1.00000
77 -5.4722 1.00000
78 -5.3541 1.00000
79 -5.3514 1.00000
80 -5.2392 1.00000
81 -5.2365 1.00000
82 -5.1842 1.00000
83 -5.1783 1.00000
84 -5.1389 1.00000
85 -5.1349 1.00000
86 -5.1144 1.00000
87 -5.0427 1.00000
88 -5.0318 1.00000
89 -5.0176 1.00000
90 -5.0020 1.00000
91 -4.9814 1.00000
92 -4.9645 1.00000
93 -4.9526 1.00000
94 -4.9383 1.00000
95 -4.9269 1.00000
96 -4.8978 1.00000
97 -4.8409 1.00000
98 -4.8315 1.00000
99 -4.7885 1.00000
100 -4.7698 1.00000
101 -4.7422 1.00000
102 -4.7290 1.00000
103 -4.7167 1.00000
104 -4.6946 1.00000
105 -4.6873 1.00000
106 -4.6662 1.00000
107 -4.6518 1.00000
108 -4.5915 1.00000
109 -4.5693 1.00000
110 -4.5513 1.00000
111 -4.5407 1.00000
112 -4.5220 1.00000
113 -4.5043 1.00000
114 -4.4906 1.00000
115 -4.4512 1.00000
116 -4.4300 1.00000
117 -4.3879 1.00000
118 -4.3254 1.00000
119 -4.3093 1.00000
120 -4.3037 1.00000
121 -4.2739 1.00000
122 -4.2596 1.00000
123 -4.1961 1.00000
124 -4.1857 1.00000
125 -4.1589 1.00000
126 -4.1108 1.00000
127 -4.1057 1.00000
128 -4.1014 1.00000
129 -4.0926 1.00000
130 -4.0661 1.00000
131 -4.0496 1.00000
132 -4.0106 1.00000
133 -4.0002 1.00000
134 -3.9990 1.00000
135 -3.9895 1.00000
136 -3.9765 1.00000
137 -3.9463 1.00000
138 -3.9370 1.00000
139 -3.9256 1.00000
140 -3.9016 1.00000
141 -3.8933 1.00000
142 -3.8743 1.00000
143 -3.8692 1.00000
144 -3.8380 1.00000
145 -3.8104 1.00000
146 -3.8023 1.00000
147 -3.7192 1.00000
148 -3.7088 1.00000
149 -3.6990 1.00000
150 -3.6948 1.00000
151 -3.6837 1.00000
152 -3.6803 1.00000
153 -3.6580 1.00000
154 -3.6210 1.00000
155 -3.6127 1.00000
156 -3.5903 1.00000
157 -3.5686 1.00000
158 -3.5640 1.00000
159 -3.5582 1.00000
160 -3.5430 1.00000
161 -3.5260 1.00000
162 -3.5010 1.00000
163 -3.4935 1.00000
164 -3.4876 1.00000
165 -3.4822 1.00000
166 -3.4717 1.00000
167 -3.4660 1.00000
168 -3.4408 1.00000
169 -3.4322 1.00000
170 -3.4204 1.00000
171 -3.3786 1.00000
172 -3.3743 1.00000
173 -3.3529 1.00000
174 -3.3447 1.00000
175 -3.3391 1.00000
176 -3.3320 1.00000
177 -3.3112 1.00000
178 -3.3061 1.00000
179 -3.2964 1.00000
180 -3.2886 1.00000
181 -3.2854 1.00000
182 -3.2351 1.00000
183 -3.2202 1.00000
184 -3.2006 1.00000
185 -3.1856 1.00000
186 -3.1798 1.00000
187 -3.1696 1.00000
188 -3.1592 1.00000
189 -3.1512 1.00000
190 -3.1428 1.00000
191 -3.1369 1.00000
192 -3.1324 1.00000
193 -3.1279 1.00000
194 -3.1125 1.00000
195 -3.1065 1.00000
196 -3.0916 1.00000
197 -3.0813 1.00000
198 -3.0499 1.00000
199 -3.0296 1.00000
200 -2.9511 1.00000
201 -2.9253 1.00000
202 -2.9149 1.00000
203 -2.8677 1.00000
204 -2.8414 1.00000
205 -2.8386 1.00000
206 -2.8217 1.00000
207 -2.8183 1.00000
208 -2.8031 1.00000
209 -2.7446 1.00000
210 -2.7203 1.00000
211 -2.7078 1.00000
212 -2.7037 1.00000
213 -2.6865 1.00000
214 -2.6484 1.00000
215 -2.5523 1.00000
216 -2.5439 1.00000
217 -2.5420 1.00000
218 -2.5381 1.00000
219 -2.5315 1.00000
220 -2.4899 1.00000
221 -2.4384 1.00000
222 -2.3773 1.00000
223 -2.3756 1.00000
224 -2.3674 1.00000
225 -2.3635 1.00000
226 -2.3607 1.00000
227 -2.3549 1.00000
228 -2.3448 1.00000
229 -2.3416 1.00000
230 -2.3401 1.00000
231 -2.3321 1.00000
232 -2.3209 1.00000
233 -2.2998 1.00000
234 -2.2718 1.00000
235 -2.2688 1.00000
236 -2.2565 1.00000
237 -2.2445 1.00000
238 -2.1649 1.00000
239 -2.1622 1.00000
240 -2.1565 1.00000
241 -2.1501 1.00000
242 -2.1112 1.00000
243 -2.0893 1.00000
244 -2.0767 1.00000
245 -2.0038 1.00000
246 -1.9819 1.00000
247 -1.9582 1.00000
248 -1.9511 1.00000
249 -1.9228 1.00000
250 -1.9079 1.00000
251 -1.8876 1.00000
252 -1.8835 1.00000
253 -1.7970 1.00000
254 -1.7937 1.00000
255 -1.7741 1.00000
256 -1.7678 1.00000
257 -1.7039 1.00000
258 -1.7004 1.00000
259 -1.6112 1.00000
260 -1.5912 1.00000
261 -1.5838 1.00000
262 -1.5684 1.00000
263 -1.5667 1.00000
264 -1.5522 1.00000
265 -1.5499 1.00000
266 -1.5062 1.00000
267 -1.4959 1.00000
268 -1.4144 1.00000
269 -1.4110 1.00000
270 -1.3908 1.00000
271 -1.3875 1.00000
272 -1.3804 1.00000
273 -1.3647 1.00000
274 -1.3332 1.00000
275 -1.3302 1.00000
276 -1.3033 1.00000
277 -1.2984 1.00000
278 -1.2934 1.00000
279 -1.2889 1.00000
280 -1.2827 1.00000
281 -1.2601 1.00000
282 -1.2536 1.00000
283 -1.2425 1.00000
284 -1.2189 1.00000
285 -1.1952 1.00000
286 -1.1836 1.00000
287 -1.1725 1.00000
288 -1.1427 1.00000
289 -1.1279 1.00000
290 -1.0955 1.00000
291 -1.0932 1.00000
292 -1.0473 1.00000
293 -1.0381 1.00000
294 -1.0305 1.00000
295 -1.0232 1.00000
296 -1.0124 1.00000
297 -0.9745 1.00000
298 -0.8700 1.00000
299 -0.8609 1.00000
300 -0.8354 1.00000
301 -0.8217 1.00000
302 -0.8100 1.00000
303 -0.8015 1.00000
304 -0.7645 1.00000
305 -0.7587 1.00000
306 -0.7448 1.00000
307 -0.7038 1.00000
308 -0.6929 1.00000
309 -0.6753 1.00000
310 -0.6348 1.00000
311 -0.6259 1.00000
312 -0.6215 1.00000
313 -0.5994 1.00000
314 -0.5718 1.00000
315 -0.5575 1.00000
316 -0.5534 1.00000
317 -0.5191 1.00000
318 -0.4994 1.00000
319 -0.4969 1.00000
320 -0.4820 1.00000
321 -0.4428 1.00000
322 -0.4307 1.00000
323 -0.4088 1.00000
324 -0.3924 1.00000
325 -0.3761 1.00000
326 -0.3738 1.00000
327 -0.3666 1.00000
328 -0.3619 1.00000
329 -0.3506 1.00002
330 -0.3289 1.00021
331 -0.3213 1.00045
332 -0.3123 1.00106
333 -0.3107 1.00122
334 -0.3020 1.00256
335 -0.2916 1.00562
336 -0.2500 1.03513
337 -0.2071 0.82033
338 -0.1862 0.49770
339 -0.1768 0.34183
340 -0.1626 0.14393
341 -0.1223 -0.03500
342 -0.1169 -0.03217
343 -0.1132 -0.02926
344 -0.1094 -0.02585
345 -0.1039 -0.02081
346 -0.0989 -0.01647
347 -0.0784 -0.00464
348 -0.0767 -0.00409
349 0.0503 -0.00000
350 0.0778 -0.00000
351 0.0871 -0.00000
352 0.1158 -0.00000
353 0.1302 -0.00000
354 0.1439 -0.00000
355 0.1530 -0.00000
356 0.1619 -0.00000
357 0.3679 -0.00000
358 0.4670 -0.00000
359 0.4823 -0.00000
360 0.4841 -0.00000
361 0.5874 -0.00000
362 0.6286 -0.00000
363 0.6578 -0.00000
364 0.6697 -0.00000
365 0.7684 -0.00000
366 1.3093 0.00000
367 1.4122 0.00000
368 1.4212 0.00000
369 1.5143 0.00000
370 1.5961 0.00000
371 1.6920 0.00000
372 1.7453 0.00000
373 1.7888 0.00000
374 1.7892 0.00000
375 1.9004 0.00000
376 1.9886 0.00000
377 2.1110 0.00000
378 2.1199 0.00000
379 2.2875 0.00000
380 2.3000 0.00000
381 2.7326 0.00000
382 2.7813 0.00000
383 2.8028 0.00000
384 2.8232 0.00000
385 3.0079 0.00000
386 3.1148 0.00000
387 3.2669 0.00000
388 3.3351 0.00000
389 3.3372 0.00000
390 3.3945 0.00000
391 3.5202 0.00000
392 3.7804 0.00000
393 3.8811 0.00000
394 3.9925 0.00000
395 4.0197 0.00000
396 4.0786 0.00000
397 4.1116 0.00000
398 4.1455 0.00000
399 4.2524 0.00000
400 4.2899 0.00000
401 4.8225 0.00000
402 4.9717 0.00000
403 5.0641 0.00000
404 5.0711 0.00000
405 5.1973 0.00000
406 5.3050 0.00000
407 5.3854 0.00000
408 5.4199 0.00000
409 5.4446 0.00000
410 5.4922 0.00000
411 5.5191 0.00000
412 5.6009 0.00000
413 5.7185 0.00000
414 5.7575 0.00000
415 5.7930 0.00000
416 5.8872 0.00000
417 5.9080 0.00000
418 5.9522 0.00000
419 5.9735 0.00000
420 5.9811 0.00000
421 6.0045 0.00000
422 6.0110 0.00000
423 6.0168 0.00000
424 6.0410 0.00000
425 6.1242 0.00000
426 6.2118 0.00000
427 6.2617 0.00000
428 6.4023 0.00000
429 6.4334 0.00000
430 6.4571 0.00000
431 6.5537 0.00000
432 6.6102 0.00000
433 6.6545 0.00000
434 6.6902 0.00000
435 6.7552 0.00000
436 6.7890 0.00000
437 6.8147 0.00000
438 6.8579 0.00000
439 6.8848 0.00000
440 6.9267 0.00000
441 6.9517 0.00000
442 6.9683 0.00000
443 6.9890 0.00000
444 7.0166 0.00000
445 7.0688 0.00000
446 7.1742 0.00000
447 7.2113 0.00000
448 7.2772 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3792 1.00000
3 -20.9244 1.00000
4 -20.7290 1.00000
5 -12.6469 1.00000
6 -9.6858 1.00000
7 -9.5590 1.00000
8 -9.3268 1.00000
9 -8.8825 1.00000
10 -8.2723 1.00000
11 -8.2707 1.00000
12 -8.2103 1.00000
13 -7.6377 1.00000
14 -7.5136 1.00000
15 -7.3816 1.00000
16 -7.3787 1.00000
17 -7.2623 1.00000
18 -7.2463 1.00000
19 -7.0741 1.00000
20 -7.0556 1.00000
21 -7.0482 1.00000
22 -7.0426 1.00000
23 -7.0318 1.00000
24 -6.8680 1.00000
25 -6.8608 1.00000
26 -6.8062 1.00000
27 -6.7086 1.00000
28 -6.7060 1.00000
29 -6.6700 1.00000
30 -6.6414 1.00000
31 -6.6389 1.00000
32 -6.5615 1.00000
33 -6.5386 1.00000
34 -6.5029 1.00000
35 -6.4494 1.00000
36 -6.4229 1.00000
37 -6.4146 1.00000
38 -6.3634 1.00000
39 -6.3133 1.00000
40 -6.3043 1.00000
41 -6.2970 1.00000
42 -6.2816 1.00000
43 -6.2620 1.00000
44 -6.1718 1.00000
45 -6.1665 1.00000
46 -6.1512 1.00000
47 -6.1123 1.00000
48 -6.0569 1.00000
49 -6.0499 1.00000
50 -5.9932 1.00000
51 -5.9884 1.00000
52 -5.9676 1.00000
53 -5.9611 1.00000
54 -5.9444 1.00000
55 -5.9382 1.00000
56 -5.9261 1.00000
57 -5.9173 1.00000
58 -5.9019 1.00000
59 -5.8980 1.00000
60 -5.8912 1.00000
61 -5.8878 1.00000
62 -5.8865 1.00000
63 -5.8818 1.00000
64 -5.8098 1.00000
65 -5.8033 1.00000
66 -5.7418 1.00000
67 -5.7317 1.00000
68 -5.6887 1.00000
69 -5.6659 1.00000
70 -5.6338 1.00000
71 -5.5937 1.00000
72 -5.5550 1.00000
73 -5.5506 1.00000
74 -5.5451 1.00000
75 -5.5187 1.00000
76 -5.4787 1.00000
77 -5.4738 1.00000
78 -5.3514 1.00000
79 -5.3483 1.00000
80 -5.2462 1.00000
81 -5.2378 1.00000
82 -5.1889 1.00000
83 -5.1775 1.00000
84 -5.1377 1.00000
85 -5.1331 1.00000
86 -5.1157 1.00000
87 -5.0359 1.00000
88 -5.0236 1.00000
89 -5.0163 1.00000
90 -5.0064 1.00000
91 -4.9924 1.00000
92 -4.9691 1.00000
93 -4.9534 1.00000
94 -4.9309 1.00000
95 -4.9221 1.00000
96 -4.9029 1.00000
97 -4.8387 1.00000
98 -4.8358 1.00000
99 -4.7866 1.00000
100 -4.7740 1.00000
101 -4.7538 1.00000
102 -4.7280 1.00000
103 -4.7119 1.00000
104 -4.6903 1.00000
105 -4.6881 1.00000
106 -4.6731 1.00000
107 -4.6557 1.00000
108 -4.5827 1.00000
109 -4.5672 1.00000
110 -4.5527 1.00000
111 -4.5396 1.00000
112 -4.5122 1.00000
113 -4.5070 1.00000
114 -4.4867 1.00000
115 -4.4526 1.00000
116 -4.4321 1.00000
117 -4.3947 1.00000
118 -4.3343 1.00000
119 -4.3126 1.00000
120 -4.3047 1.00000
121 -4.2693 1.00000
122 -4.2514 1.00000
123 -4.1908 1.00000
124 -4.1795 1.00000
125 -4.1616 1.00000
126 -4.1166 1.00000
127 -4.1008 1.00000
128 -4.0964 1.00000
129 -4.0894 1.00000
130 -4.0714 1.00000
131 -4.0559 1.00000
132 -4.0001 1.00000
133 -3.9956 1.00000
134 -3.9928 1.00000
135 -3.9847 1.00000
136 -3.9690 1.00000
137 -3.9395 1.00000
138 -3.9380 1.00000
139 -3.9258 1.00000
140 -3.9105 1.00000
141 -3.9014 1.00000
142 -3.8829 1.00000
143 -3.8714 1.00000
144 -3.8270 1.00000
145 -3.8159 1.00000
146 -3.8072 1.00000
147 -3.7144 1.00000
148 -3.7084 1.00000
149 -3.6956 1.00000
150 -3.6917 1.00000
151 -3.6860 1.00000
152 -3.6833 1.00000
153 -3.6565 1.00000
154 -3.6151 1.00000
155 -3.6118 1.00000
156 -3.5911 1.00000
157 -3.5751 1.00000
158 -3.5704 1.00000
159 -3.5512 1.00000
160 -3.5428 1.00000
161 -3.5348 1.00000
162 -3.5082 1.00000
163 -3.4962 1.00000
164 -3.4905 1.00000
165 -3.4858 1.00000
166 -3.4789 1.00000
167 -3.4708 1.00000
168 -3.4515 1.00000
169 -3.4454 1.00000
170 -3.4330 1.00000
171 -3.3819 1.00000
172 -3.3778 1.00000
173 -3.3575 1.00000
174 -3.3518 1.00000
175 -3.3433 1.00000
176 -3.3363 1.00000
177 -3.3210 1.00000
178 -3.3152 1.00000
179 -3.3011 1.00000
180 -3.2911 1.00000
181 -3.2875 1.00000
182 -3.2300 1.00000
183 -3.2209 1.00000
184 -3.2052 1.00000
185 -3.1833 1.00000
186 -3.1753 1.00000
187 -3.1689 1.00000
188 -3.1595 1.00000
189 -3.1397 1.00000
190 -3.1380 1.00000
191 -3.1350 1.00000
192 -3.1168 1.00000
193 -3.1090 1.00000
194 -3.1052 1.00000
195 -3.1011 1.00000
196 -3.0914 1.00000
197 -3.0729 1.00000
198 -3.0374 1.00000
199 -3.0275 1.00000
200 -2.9458 1.00000
201 -2.9259 1.00000
202 -2.9206 1.00000
203 -2.8549 1.00000
204 -2.8489 1.00000
205 -2.8364 1.00000
206 -2.8227 1.00000
207 -2.8170 1.00000
208 -2.8002 1.00000
209 -2.7320 1.00000
210 -2.7237 1.00000
211 -2.7104 1.00000
212 -2.7059 1.00000
213 -2.6938 1.00000
214 -2.6525 1.00000
215 -2.5555 1.00000
216 -2.5462 1.00000
217 -2.5409 1.00000
218 -2.5385 1.00000
219 -2.5242 1.00000
220 -2.4918 1.00000
221 -2.4450 1.00000
222 -2.3781 1.00000
223 -2.3760 1.00000
224 -2.3660 1.00000
225 -2.3615 1.00000
226 -2.3586 1.00000
227 -2.3555 1.00000
228 -2.3472 1.00000
229 -2.3454 1.00000
230 -2.3443 1.00000
231 -2.3335 1.00000
232 -2.3200 1.00000
233 -2.3021 1.00000
234 -2.2628 1.00000
235 -2.2618 1.00000
236 -2.2535 1.00000
237 -2.2418 1.00000
238 -2.1720 1.00000
239 -2.1634 1.00000
240 -2.1590 1.00000
241 -2.1464 1.00000
242 -2.1120 1.00000
243 -2.0865 1.00000
244 -2.0663 1.00000
245 -2.0142 1.00000
246 -1.9864 1.00000
247 -1.9571 1.00000
248 -1.9529 1.00000
249 -1.9069 1.00000
250 -1.9033 1.00000
251 -1.8972 1.00000
252 -1.8772 1.00000
253 -1.7962 1.00000
254 -1.7919 1.00000
255 -1.7762 1.00000
256 -1.7623 1.00000
257 -1.7021 1.00000
258 -1.6989 1.00000
259 -1.6075 1.00000
260 -1.5990 1.00000
261 -1.5918 1.00000
262 -1.5739 1.00000
263 -1.5669 1.00000
264 -1.5522 1.00000
265 -1.5463 1.00000
266 -1.5075 1.00000
267 -1.4943 1.00000
268 -1.4151 1.00000
269 -1.4054 1.00000
270 -1.3946 1.00000
271 -1.3847 1.00000
272 -1.3801 1.00000
273 -1.3754 1.00000
274 -1.3302 1.00000
275 -1.3258 1.00000
276 -1.3109 1.00000
277 -1.3003 1.00000
278 -1.2950 1.00000
279 -1.2873 1.00000
280 -1.2830 1.00000
281 -1.2673 1.00000
282 -1.2485 1.00000
283 -1.2437 1.00000
284 -1.2186 1.00000
285 -1.1965 1.00000
286 -1.1825 1.00000
287 -1.1723 1.00000
288 -1.1406 1.00000
289 -1.1173 1.00000
290 -1.0962 1.00000
291 -1.0914 1.00000
292 -1.0448 1.00000
293 -1.0375 1.00000
294 -1.0298 1.00000
295 -1.0254 1.00000
296 -1.0124 1.00000
297 -0.9753 1.00000
298 -0.8707 1.00000
299 -0.8602 1.00000
300 -0.8329 1.00000
301 -0.8245 1.00000
302 -0.8119 1.00000
303 -0.8076 1.00000
304 -0.7803 1.00000
305 -0.7630 1.00000
306 -0.7380 1.00000
307 -0.7040 1.00000
308 -0.6925 1.00000
309 -0.6745 1.00000
310 -0.6439 1.00000
311 -0.6242 1.00000
312 -0.6216 1.00000
313 -0.5976 1.00000
314 -0.5727 1.00000
315 -0.5567 1.00000
316 -0.5514 1.00000
317 -0.5144 1.00000
318 -0.5030 1.00000
319 -0.4964 1.00000
320 -0.4849 1.00000
321 -0.4441 1.00000
322 -0.4324 1.00000
323 -0.4044 1.00000
324 -0.3979 1.00000
325 -0.3799 1.00000
326 -0.3763 1.00000
327 -0.3713 1.00000
328 -0.3591 1.00001
329 -0.3533 1.00001
330 -0.3277 1.00024
331 -0.3195 1.00054
332 -0.3123 1.00106
333 -0.3101 1.00129
334 -0.2904 1.00608
335 -0.2889 1.00677
336 -0.2369 1.02623
337 -0.1954 0.64990
338 -0.1789 0.37503
339 -0.1672 0.20040
340 -0.1583 0.09800
341 -0.1193 -0.03369
342 -0.1124 -0.02855
343 -0.1083 -0.02489
344 -0.1070 -0.02366
345 -0.1013 -0.01848
346 -0.0946 -0.01311
347 -0.0780 -0.00450
348 -0.0760 -0.00388
349 0.0536 -0.00000
350 0.0766 -0.00000
351 0.0820 -0.00000
352 0.1078 -0.00000
353 0.1240 -0.00000
354 0.1373 -0.00000
355 0.1518 -0.00000
356 0.1538 -0.00000
357 0.3734 -0.00000
358 0.4678 -0.00000
359 0.4808 -0.00000
360 0.4839 -0.00000
361 0.5710 -0.00000
362 0.6345 -0.00000
363 0.6546 -0.00000
364 0.6682 -0.00000
365 0.7741 -0.00000
366 1.3042 0.00000
367 1.4163 0.00000
368 1.4253 0.00000
369 1.5171 0.00000
370 1.5729 0.00000
371 1.6858 0.00000
372 1.7496 0.00000
373 1.7874 0.00000
374 1.7912 0.00000
375 1.8880 0.00000
376 2.0121 0.00000
377 2.1096 0.00000
378 2.1199 0.00000
379 2.2875 0.00000
380 2.3026 0.00000
381 2.7186 0.00000
382 2.7790 0.00000
383 2.8011 0.00000
384 2.8472 0.00000
385 3.0026 0.00000
386 3.0783 0.00000
387 3.3266 0.00000
388 3.3348 0.00000
389 3.3437 0.00000
390 3.3779 0.00000
391 3.4775 0.00000
392 3.8221 0.00000
393 3.8611 0.00000
394 3.9864 0.00000
395 4.0103 0.00000
396 4.0626 0.00000
397 4.1165 0.00000
398 4.1312 0.00000
399 4.2492 0.00000
400 4.2938 0.00000
401 4.8406 0.00000
402 4.9900 0.00000
403 5.0653 0.00000
404 5.0745 0.00000
405 5.2463 0.00000
406 5.2809 0.00000
407 5.3601 0.00000
408 5.3982 0.00000
409 5.4396 0.00000
410 5.4759 0.00000
411 5.5181 0.00000
412 5.6322 0.00000
413 5.7494 0.00000
414 5.7716 0.00000
415 5.8057 0.00000
416 5.8673 0.00000
417 5.9054 0.00000
418 5.9316 0.00000
419 5.9731 0.00000
420 5.9914 0.00000
421 6.0070 0.00000
422 6.0219 0.00000
423 6.0294 0.00000
424 6.0742 0.00000
425 6.1097 0.00000
426 6.1507 0.00000
427 6.2444 0.00000
428 6.3802 0.00000
429 6.4360 0.00000
430 6.4777 0.00000
431 6.5037 0.00000
432 6.6294 0.00000
433 6.6908 0.00000
434 6.7361 0.00000
435 6.7608 0.00000
436 6.7887 0.00000
437 6.8068 0.00000
438 6.8355 0.00000
439 6.8690 0.00000
440 6.9255 0.00000
441 6.9403 0.00000
442 6.9747 0.00000
443 6.9808 0.00000
444 7.0463 0.00000
445 7.1084 0.00000
446 7.1394 0.00000
447 7.2515 0.00000
448 7.2971 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3793 1.00000
3 -20.9244 1.00000
4 -20.7291 1.00000
5 -12.6470 1.00000
6 -9.6834 1.00000
7 -9.3276 1.00000
8 -9.1002 1.00000
9 -9.0978 1.00000
10 -9.0921 1.00000
11 -7.8067 1.00000
12 -7.7619 1.00000
13 -7.7545 1.00000
14 -7.5402 1.00000
15 -7.4031 1.00000
16 -7.3972 1.00000
17 -7.3949 1.00000
18 -7.2483 1.00000
19 -6.9357 1.00000
20 -6.9279 1.00000
21 -6.9262 1.00000
22 -6.9237 1.00000
23 -6.9170 1.00000
24 -6.9124 1.00000
25 -6.6637 1.00000
26 -6.6373 1.00000
27 -6.6340 1.00000
28 -6.6301 1.00000
29 -6.6259 1.00000
30 -6.6181 1.00000
31 -6.5740 1.00000
32 -6.5623 1.00000
33 -6.5605 1.00000
34 -6.5590 1.00000
35 -6.5548 1.00000
36 -6.5499 1.00000
37 -6.4828 1.00000
38 -6.4199 1.00000
39 -6.4177 1.00000
40 -6.4137 1.00000
41 -6.4094 1.00000
42 -6.4059 1.00000
43 -6.3707 1.00000
44 -6.3594 1.00000
45 -6.3549 1.00000
46 -6.2689 1.00000
47 -6.1213 1.00000
48 -6.1160 1.00000
49 -6.1125 1.00000
50 -6.1110 1.00000
51 -6.1058 1.00000
52 -6.1018 1.00000
53 -5.9920 1.00000
54 -5.9877 1.00000
55 -5.9811 1.00000
56 -5.9348 1.00000
57 -5.9233 1.00000
58 -5.9185 1.00000
59 -5.9172 1.00000
60 -5.9143 1.00000
61 -5.9015 1.00000
62 -5.7050 1.00000
63 -5.6416 1.00000
64 -5.6317 1.00000
65 -5.6189 1.00000
66 -5.6133 1.00000
67 -5.6123 1.00000
68 -5.6098 1.00000
69 -5.6044 1.00000
70 -5.6014 1.00000
71 -5.5941 1.00000
72 -5.5698 1.00000
73 -5.5666 1.00000
74 -5.5316 1.00000
75 -5.4805 1.00000
76 -5.4757 1.00000
77 -5.4698 1.00000
78 -5.4626 1.00000
79 -5.4621 1.00000
80 -5.4568 1.00000
81 -5.3560 1.00000
82 -5.3476 1.00000
83 -5.3406 1.00000
84 -5.1444 1.00000
85 -5.1347 1.00000
86 -5.1234 1.00000
87 -5.0563 1.00000
88 -5.0262 1.00000
89 -4.9991 1.00000
90 -4.9981 1.00000
91 -4.9956 1.00000
92 -4.9920 1.00000
93 -4.9856 1.00000
94 -4.9834 1.00000
95 -4.9792 1.00000
96 -4.9670 1.00000
97 -4.9483 1.00000
98 -4.9268 1.00000
99 -4.8601 1.00000
100 -4.8450 1.00000
101 -4.8442 1.00000
102 -4.7532 1.00000
103 -4.6976 1.00000
104 -4.6592 1.00000
105 -4.6543 1.00000
106 -4.6512 1.00000
107 -4.6443 1.00000
108 -4.6334 1.00000
109 -4.6273 1.00000
110 -4.5534 1.00000
111 -4.4976 1.00000
112 -4.4941 1.00000
113 -4.4471 1.00000
114 -4.3701 1.00000
115 -4.3666 1.00000
116 -4.3297 1.00000
117 -4.2873 1.00000
118 -4.2737 1.00000
119 -4.2689 1.00000
120 -4.2653 1.00000
121 -4.2639 1.00000
122 -4.2612 1.00000
123 -4.2595 1.00000
124 -4.2541 1.00000
125 -4.2508 1.00000
126 -4.2470 1.00000
127 -4.2436 1.00000
128 -4.2268 1.00000
129 -4.1180 1.00000
130 -3.9821 1.00000
131 -3.9692 1.00000
132 -3.9673 1.00000
133 -3.9438 1.00000
134 -3.9378 1.00000
135 -3.9355 1.00000
136 -3.9303 1.00000
137 -3.9179 1.00000
138 -3.9063 1.00000
139 -3.8856 1.00000
140 -3.8742 1.00000
141 -3.8025 1.00000
142 -3.7979 1.00000
143 -3.7851 1.00000
144 -3.7825 1.00000
145 -3.7784 1.00000
146 -3.7695 1.00000
147 -3.7037 1.00000
148 -3.6983 1.00000
149 -3.6958 1.00000
150 -3.6912 1.00000
151 -3.6889 1.00000
152 -3.6873 1.00000
153 -3.6817 1.00000
154 -3.6682 1.00000
155 -3.6571 1.00000
156 -3.6305 1.00000
157 -3.6186 1.00000
158 -3.6145 1.00000
159 -3.6101 1.00000
160 -3.6041 1.00000
161 -3.5915 1.00000
162 -3.5575 1.00000
163 -3.5442 1.00000
164 -3.5390 1.00000
165 -3.5031 1.00000
166 -3.4735 1.00000
167 -3.4662 1.00000
168 -3.4304 1.00000
169 -3.4079 1.00000
170 -3.4056 1.00000
171 -3.4013 1.00000
172 -3.3971 1.00000
173 -3.3948 1.00000
174 -3.3920 1.00000
175 -3.3871 1.00000
176 -3.3864 1.00000
177 -3.3732 1.00000
178 -3.3589 1.00000
179 -3.3500 1.00000
180 -3.3460 1.00000
181 -3.3104 1.00000
182 -3.3085 1.00000
183 -3.3036 1.00000
184 -3.2598 1.00000
185 -3.2533 1.00000
186 -3.2407 1.00000
187 -3.2254 1.00000
188 -3.2215 1.00000
189 -3.2053 1.00000
190 -3.1653 1.00000
191 -3.1612 1.00000
192 -3.0956 1.00000
193 -3.0897 1.00000
194 -3.0721 1.00000
195 -3.0678 1.00000
196 -3.0557 1.00000
197 -2.9889 1.00000
198 -2.9697 1.00000
199 -2.9600 1.00000
200 -2.9580 1.00000
201 -2.9499 1.00000
202 -2.9371 1.00000
203 -2.8933 1.00000
204 -2.8847 1.00000
205 -2.8590 1.00000
206 -2.8083 1.00000
207 -2.7852 1.00000
208 -2.7801 1.00000
209 -2.6957 1.00000
210 -2.6877 1.00000
211 -2.6617 1.00000
212 -2.6512 1.00000
213 -2.4696 1.00000
214 -2.4133 1.00000
215 -2.4025 1.00000
216 -2.3788 1.00000
217 -2.3344 1.00000
218 -2.3302 1.00000
219 -2.3243 1.00000
220 -2.3219 1.00000
221 -2.3185 1.00000
222 -2.3110 1.00000
223 -2.2888 1.00000
224 -2.2820 1.00000
225 -2.2771 1.00000
226 -2.2275 1.00000
227 -2.2204 1.00000
228 -2.2168 1.00000
229 -2.2060 1.00000
230 -2.1806 1.00000
231 -2.1795 1.00000
232 -2.1702 1.00000
233 -2.1655 1.00000
234 -2.1594 1.00000
235 -2.1488 1.00000
236 -2.1432 1.00000
237 -2.1341 1.00000
238 -2.1280 1.00000
239 -2.0549 1.00000
240 -2.0457 1.00000
241 -2.0408 1.00000
242 -2.0339 1.00000
243 -2.0305 1.00000
244 -2.0280 1.00000
245 -2.0133 1.00000
246 -1.9851 1.00000
247 -1.9240 1.00000
248 -1.9070 1.00000
249 -1.9055 1.00000
250 -1.8979 1.00000
251 -1.8938 1.00000
252 -1.8883 1.00000
253 -1.8767 1.00000
254 -1.8681 1.00000
255 -1.8476 1.00000
256 -1.8404 1.00000
257 -1.8283 1.00000
258 -1.8128 1.00000
259 -1.7995 1.00000
260 -1.7945 1.00000
261 -1.7889 1.00000
262 -1.5710 1.00000
263 -1.5542 1.00000
264 -1.5119 1.00000
265 -1.4561 1.00000
266 -1.4500 1.00000
267 -1.4434 1.00000
268 -1.4028 1.00000
269 -1.3964 1.00000
270 -1.3908 1.00000
271 -1.3877 1.00000
272 -1.3847 1.00000
273 -1.3605 1.00000
274 -1.2945 1.00000
275 -1.2893 1.00000
276 -1.2677 1.00000
277 -1.1861 1.00000
278 -1.1801 1.00000
279 -1.1746 1.00000
280 -1.1687 1.00000
281 -1.1655 1.00000
282 -1.1650 1.00000
283 -1.1527 1.00000
284 -1.1461 1.00000
285 -1.1172 1.00000
286 -1.0602 1.00000
287 -1.0471 1.00000
288 -1.0319 1.00000
289 -1.0232 1.00000
290 -1.0195 1.00000
291 -1.0170 1.00000
292 -1.0126 1.00000
293 -1.0038 1.00000
294 -0.9999 1.00000
295 -0.9948 1.00000
296 -0.9901 1.00000
297 -0.9722 1.00000
298 -0.9644 1.00000
299 -0.9631 1.00000
300 -0.9546 1.00000
301 -0.9100 1.00000
302 -0.9028 1.00000
303 -0.8715 1.00000
304 -0.7920 1.00000
305 -0.7284 1.00000
306 -0.7256 1.00000
307 -0.7131 1.00000
308 -0.7044 1.00000
309 -0.6993 1.00000
310 -0.6578 1.00000
311 -0.6064 1.00000
312 -0.6029 1.00000
313 -0.5961 1.00000
314 -0.5343 1.00000
315 -0.5272 1.00000
316 -0.5199 1.00000
317 -0.5161 1.00000
318 -0.5131 1.00000
319 -0.4974 1.00000
320 -0.4882 1.00000
321 -0.4817 1.00000
322 -0.4728 1.00000
323 -0.4318 1.00000
324 -0.4239 1.00000
325 -0.4174 1.00000
326 -0.4155 1.00000
327 -0.4089 1.00000
328 -0.4013 1.00000
329 -0.3847 1.00000
330 -0.3781 1.00000
331 -0.3704 1.00000
332 -0.3651 1.00000
333 -0.3635 1.00000
334 -0.3579 1.00001
335 -0.3537 1.00001
336 -0.3497 1.00002
337 -0.3473 1.00003
338 -0.3449 1.00003
339 -0.3404 1.00006
340 -0.3206 1.00048
341 -0.3104 1.00126
342 -0.3056 1.00190
343 -0.1894 0.55205
344 -0.0849 -0.00727
345 -0.0750 -0.00359
346 -0.0722 -0.00289
347 -0.0676 -0.00198
348 -0.0612 -0.00114
349 -0.0424 -0.00018
350 -0.0238 -0.00002
351 -0.0197 -0.00001
352 0.0112 -0.00000
353 0.2508 -0.00000
354 0.2533 -0.00000
355 0.2668 -0.00000
356 0.2703 -0.00000
357 0.2731 -0.00000
358 0.2789 -0.00000
359 0.4788 -0.00000
360 0.4850 -0.00000
361 0.4936 -0.00000
362 0.4965 -0.00000
363 0.5008 -0.00000
364 0.5025 -0.00000
365 0.6065 -0.00000
366 0.6221 -0.00000
367 0.6890 -0.00000
368 1.0290 -0.00000
369 1.0416 -0.00000
370 1.1613 0.00000
371 1.4881 0.00000
372 1.5263 0.00000
373 1.5474 0.00000
374 1.5510 0.00000
375 1.5627 0.00000
376 1.7058 0.00000
377 2.5522 0.00000
378 2.5835 0.00000
379 2.6512 0.00000
380 2.6960 0.00000
381 2.7201 0.00000
382 2.8553 0.00000
383 3.0979 0.00000
384 3.1076 0.00000
385 3.1124 0.00000
386 3.3795 0.00000
387 3.5753 0.00000
388 3.5832 0.00000
389 3.5927 0.00000
390 3.7919 0.00000
391 3.8220 0.00000
392 3.8369 0.00000
393 3.8569 0.00000
394 3.8629 0.00000
395 3.9667 0.00000
396 4.0396 0.00000
397 4.0523 0.00000
398 4.0757 0.00000
399 4.4447 0.00000
400 4.4555 0.00000
401 4.4767 0.00000
402 4.7007 0.00000
403 4.7445 0.00000
404 4.7614 0.00000
405 4.7985 0.00000
406 5.0802 0.00000
407 5.3233 0.00000
408 5.3510 0.00000
409 5.4173 0.00000
410 5.4675 0.00000
411 5.5310 0.00000
412 5.6614 0.00000
413 5.7390 0.00000
414 5.7689 0.00000
415 5.7836 0.00000
416 5.8182 0.00000
417 5.8830 0.00000
418 5.9250 0.00000
419 5.9913 0.00000
420 6.0252 0.00000
421 6.0509 0.00000
422 6.1009 0.00000
423 6.2018 0.00000
424 6.2350 0.00000
425 6.2933 0.00000
426 6.3501 0.00000
427 6.3968 0.00000
428 6.4559 0.00000
429 6.4906 0.00000
430 6.5123 0.00000
431 6.5331 0.00000
432 6.5743 0.00000
433 6.6378 0.00000
434 6.6469 0.00000
435 6.6609 0.00000
436 6.7517 0.00000
437 6.8016 0.00000
438 6.9098 0.00000
439 6.9614 0.00000
440 7.0075 0.00000
441 7.0374 0.00000
442 7.0551 0.00000
443 7.2486 0.00000
444 7.3052 0.00000
445 7.3482 0.00000
446 7.4029 0.00000
447 7.4867 0.00000
448 7.6231 0.00000
Fermi energy: -0.1863466530
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3794 1.00000
3 -20.9244 1.00000
4 -20.7291 1.00000
5 -12.6469 1.00000
6 -9.8083 1.00000
7 -9.6796 1.00000
8 -9.3275 1.00000
9 -8.4485 1.00000
10 -7.9710 1.00000
11 -7.9695 1.00000
12 -7.9678 1.00000
13 -7.9665 1.00000
14 -7.9603 1.00000
15 -7.9597 1.00000
16 -7.5979 1.00000
17 -7.3120 1.00000
18 -7.2694 1.00000
19 -7.2549 1.00000
20 -7.0406 1.00000
21 -7.0339 1.00000
22 -7.0309 1.00000
23 -6.9181 1.00000
24 -6.8910 1.00000
25 -6.8905 1.00000
26 -6.8877 1.00000
27 -6.8782 1.00000
28 -6.8763 1.00000
29 -6.8737 1.00000
30 -6.8722 1.00000
31 -6.8653 1.00000
32 -6.4585 1.00000
33 -6.4292 1.00000
34 -6.4279 1.00000
35 -6.3671 1.00000
36 -6.1323 1.00000
37 -6.1287 1.00000
38 -6.1256 1.00000
39 -6.1249 1.00000
40 -6.1242 1.00000
41 -6.1213 1.00000
42 -6.1203 1.00000
43 -6.1194 1.00000
44 -6.1184 1.00000
45 -6.1168 1.00000
46 -6.1147 1.00000
47 -6.1131 1.00000
48 -6.1104 1.00000
49 -6.1092 1.00000
50 -6.0887 1.00000
51 -6.0262 1.00000
52 -6.0242 1.00000
53 -6.0142 1.00000
54 -5.9705 1.00000
55 -5.9680 1.00000
56 -5.9618 1.00000
57 -5.9603 1.00000
58 -5.9568 1.00000
59 -5.9550 1.00000
60 -5.8140 1.00000
61 -5.7707 1.00000
62 -5.7648 1.00000
63 -5.7579 1.00000
64 -5.7550 1.00000
65 -5.7472 1.00000
66 -5.6584 1.00000
67 -5.6443 1.00000
68 -5.6400 1.00000
69 -5.6374 1.00000
70 -5.6342 1.00000
71 -5.6334 1.00000
72 -5.5736 1.00000
73 -5.3113 1.00000
74 -5.2897 1.00000
75 -5.2879 1.00000
76 -5.2871 1.00000
77 -5.2841 1.00000
78 -5.2788 1.00000
79 -5.2121 1.00000
80 -5.2020 1.00000
81 -5.1880 1.00000
82 -5.1464 1.00000
83 -5.1366 1.00000
84 -5.1326 1.00000
85 -5.1312 1.00000
86 -5.1293 1.00000
87 -5.1258 1.00000
88 -5.0936 1.00000
89 -5.0928 1.00000
90 -5.0888 1.00000
91 -5.0854 1.00000
92 -5.0806 1.00000
93 -5.0770 1.00000
94 -4.9982 1.00000
95 -4.7703 1.00000
96 -4.6878 1.00000
97 -4.6816 1.00000
98 -4.6786 1.00000
99 -4.6739 1.00000
100 -4.6716 1.00000
101 -4.6390 1.00000
102 -4.6276 1.00000
103 -4.6229 1.00000
104 -4.6223 1.00000
105 -4.6198 1.00000
106 -4.6175 1.00000
107 -4.6163 1.00000
108 -4.6147 1.00000
109 -4.6134 1.00000
110 -4.6118 1.00000
111 -4.6096 1.00000
112 -4.6023 1.00000
113 -4.5495 1.00000
114 -4.4806 1.00000
115 -4.4798 1.00000
116 -4.4770 1.00000
117 -4.4751 1.00000
118 -4.4734 1.00000
119 -4.3422 1.00000
120 -4.2672 1.00000
121 -4.2011 1.00000
122 -4.1936 1.00000
123 -4.1875 1.00000
124 -4.1861 1.00000
125 -4.1848 1.00000
126 -4.1828 1.00000
127 -4.1754 1.00000
128 -4.1688 1.00000
129 -4.1057 1.00000
130 -4.0982 1.00000
131 -4.0851 1.00000
132 -4.0598 1.00000
133 -4.0458 1.00000
134 -4.0370 1.00000
135 -4.0291 1.00000
136 -4.0269 1.00000
137 -4.0236 1.00000
138 -4.0165 1.00000
139 -3.9841 1.00000
140 -3.8845 1.00000
141 -3.8832 1.00000
142 -3.8780 1.00000
143 -3.8743 1.00000
144 -3.8700 1.00000
145 -3.8658 1.00000
146 -3.8641 1.00000
147 -3.8604 1.00000
148 -3.8366 1.00000
149 -3.7525 1.00000
150 -3.7507 1.00000
151 -3.6542 1.00000
152 -3.6501 1.00000
153 -3.6493 1.00000
154 -3.6457 1.00000
155 -3.6398 1.00000
156 -3.6194 1.00000
157 -3.5672 1.00000
158 -3.5618 1.00000
159 -3.5570 1.00000
160 -3.5389 1.00000
161 -3.4097 1.00000
162 -3.4020 1.00000
163 -3.3980 1.00000
164 -3.3961 1.00000
165 -3.3909 1.00000
166 -3.3839 1.00000
167 -3.3069 1.00000
168 -3.3006 1.00000
169 -3.2983 1.00000
170 -3.2942 1.00000
171 -3.2861 1.00000
172 -3.2806 1.00000
173 -3.2798 1.00000
174 -3.2700 1.00000
175 -3.2291 1.00000
176 -3.2202 1.00000
177 -3.2171 1.00000
178 -3.2104 1.00000
179 -3.2089 1.00000
180 -3.2076 1.00000
181 -3.2043 1.00000
182 -3.2019 1.00000
183 -3.2006 1.00000
184 -3.1981 1.00000
185 -3.1958 1.00000
186 -3.1941 1.00000
187 -3.1913 1.00000
188 -3.1909 1.00000
189 -3.1895 1.00000
190 -3.1858 1.00000
191 -3.1806 1.00000
192 -3.1791 1.00000
193 -3.1734 1.00000
194 -3.1708 1.00000
195 -3.0817 1.00000
196 -3.0699 1.00000
197 -3.0609 1.00000
198 -3.0553 1.00000
199 -3.0518 1.00000
200 -3.0448 1.00000
201 -3.0301 1.00000
202 -3.0061 1.00000
203 -2.9961 1.00000
204 -2.9920 1.00000
205 -2.9905 1.00000
206 -2.9680 1.00000
207 -2.9522 1.00000
208 -2.9120 1.00000
209 -2.9055 1.00000
210 -2.9023 1.00000
211 -2.8910 1.00000
212 -2.8785 1.00000
213 -2.8716 1.00000
214 -2.8656 1.00000
215 -2.8431 1.00000
216 -2.7715 1.00000
217 -2.6000 1.00000
218 -2.5000 1.00000
219 -2.4963 1.00000
220 -2.4936 1.00000
221 -2.4905 1.00000
222 -2.4877 1.00000
223 -2.4839 1.00000
224 -2.4479 1.00000
225 -2.4226 1.00000
226 -2.4208 1.00000
227 -2.4179 1.00000
228 -2.4138 1.00000
229 -2.4105 1.00000
230 -2.4094 1.00000
231 -2.3784 1.00000
232 -2.3776 1.00000
233 -2.3682 1.00000
234 -2.3059 1.00000
235 -2.2944 1.00000
236 -2.2718 1.00000
237 -2.2284 1.00000
238 -2.2280 1.00000
239 -2.2187 1.00000
240 -2.2175 1.00000
241 -2.2147 1.00000
242 -2.2082 1.00000
243 -2.1337 1.00000
244 -2.1231 1.00000
245 -2.1203 1.00000
246 -2.1163 1.00000
247 -2.0861 1.00000
248 -2.0176 1.00000
249 -1.8536 1.00000
250 -1.8459 1.00000
251 -1.8437 1.00000
252 -1.8252 1.00000
253 -1.8241 1.00000
254 -1.8221 1.00000
255 -1.7853 1.00000
256 -1.7670 1.00000
257 -1.7593 1.00000
258 -1.7557 1.00000
259 -1.7467 1.00000
260 -1.7382 1.00000
261 -1.7362 1.00000
262 -1.7332 1.00000
263 -1.7101 1.00000
264 -1.7086 1.00000
265 -1.7067 1.00000
266 -1.7027 1.00000
267 -1.6991 1.00000
268 -1.6981 1.00000
269 -1.5557 1.00000
270 -1.5472 1.00000
271 -1.5432 1.00000
272 -1.5277 1.00000
273 -1.5179 1.00000
274 -1.5144 1.00000
275 -1.4911 1.00000
276 -1.4667 1.00000
277 -1.4638 1.00000
278 -1.4604 1.00000
279 -1.4443 1.00000
280 -1.4319 1.00000
281 -1.4127 1.00000
282 -1.4094 1.00000
283 -1.4068 1.00000
284 -1.4010 1.00000
285 -1.3953 1.00000
286 -1.3909 1.00000
287 -1.3837 1.00000
288 -1.2675 1.00000
289 -1.2617 1.00000
290 -1.2524 1.00000
291 -1.2474 1.00000
292 -1.2462 1.00000
293 -1.2435 1.00000
294 -1.2146 1.00000
295 -1.1485 1.00000
296 -1.1451 1.00000
297 -1.1355 1.00000
298 -0.9732 1.00000
299 -0.9436 1.00000
300 -0.9185 1.00000
301 -0.7530 1.00000
302 -0.7490 1.00000
303 -0.7285 1.00000
304 -0.7249 1.00000
305 -0.7226 1.00000
306 -0.7161 1.00000
307 -0.6712 1.00000
308 -0.6679 1.00000
309 -0.6082 1.00000
310 -0.5473 1.00000
311 -0.5287 1.00000
312 -0.5241 1.00000
313 -0.5212 1.00000
314 -0.5103 1.00000
315 -0.4540 1.00000
316 -0.4125 1.00000
317 -0.4087 1.00000
318 -0.3490 1.00002
319 -0.3250 1.00031
320 -0.3207 1.00048
321 -0.3177 1.00065
322 -0.2207 0.95514
323 -0.2054 0.79778
324 -0.1649 0.17144
325 -0.1634 0.15350
326 -0.1560 0.07660
327 -0.1485 0.02208
328 -0.1461 0.00879
329 -0.1448 0.00226
330 -0.1433 -0.00417
331 -0.1408 -0.01334
332 -0.1367 -0.02437
333 -0.1359 -0.02607
334 -0.1329 -0.03089
335 -0.1138 -0.02977
336 -0.0963 -0.01443
337 -0.0937 -0.01251
338 -0.0897 -0.00985
339 0.0455 -0.00000
340 0.0608 -0.00000
341 0.0824 -0.00000
342 0.0860 -0.00000
343 0.0870 -0.00000
344 0.0873 -0.00000
345 0.0892 -0.00000
346 0.0951 -0.00000
347 0.1057 -0.00000
348 0.1071 -0.00000
349 0.1130 -0.00000
350 0.1161 -0.00000
351 0.1183 -0.00000
352 0.1196 -0.00000
353 0.2591 -0.00000
354 0.3826 -0.00000
355 0.3829 -0.00000
356 0.3921 -0.00000
357 0.4103 -0.00000
358 0.4107 -0.00000
359 0.4198 -0.00000
360 0.5614 -0.00000
361 0.7351 -0.00000
362 0.7630 -0.00000
363 0.8154 -0.00000
364 1.8681 0.00000
365 1.8708 0.00000
366 1.8724 0.00000
367 1.8742 0.00000
368 1.8747 0.00000
369 1.8751 0.00000
370 2.0732 0.00000
371 2.1317 0.00000
372 2.1922 0.00000
373 2.1989 0.00000
374 2.2038 0.00000
375 2.2108 0.00000
376 2.2151 0.00000
377 2.2266 0.00000
378 2.3322 0.00000
379 2.3913 0.00000
380 2.3955 0.00000
381 2.4036 0.00000
382 2.4090 0.00000
383 2.4150 0.00000
384 2.4772 0.00000
385 2.5406 0.00000
386 2.5452 0.00000
387 2.5798 0.00000
388 2.8802 0.00000
389 2.8882 0.00000
390 2.8920 0.00000
391 3.2811 0.00000
392 3.4883 0.00000
393 3.5145 0.00000
394 3.5235 0.00000
395 3.5426 0.00000
396 3.5699 0.00000
397 3.7159 0.00000
398 4.3264 0.00000
399 4.4303 0.00000
400 4.5057 0.00000
401 4.5357 0.00000
402 4.5513 0.00000
403 4.5760 0.00000
404 4.8812 0.00000
405 5.0144 0.00000
406 5.2608 0.00000
407 5.2841 0.00000
408 5.3516 0.00000
409 5.3765 0.00000
410 5.4079 0.00000
411 5.4546 0.00000
412 5.4794 0.00000
413 5.5868 0.00000
414 5.7197 0.00000
415 5.8097 0.00000
416 5.8635 0.00000
417 5.8829 0.00000
418 5.9016 0.00000
419 5.9371 0.00000
420 6.0168 0.00000
421 6.1425 0.00000
422 6.3211 0.00000
423 6.3877 0.00000
424 6.3921 0.00000
425 6.4615 0.00000
426 6.4718 0.00000
427 6.4988 0.00000
428 6.5008 0.00000
429 6.5705 0.00000
430 6.6503 0.00000
431 6.7570 0.00000
432 6.8358 0.00000
433 6.8604 0.00000
434 6.9165 0.00000
435 6.9497 0.00000
436 6.9838 0.00000
437 7.0961 0.00000
438 7.1928 0.00000
439 7.2480 0.00000
440 7.2759 0.00000
441 7.3524 0.00000
442 7.3599 0.00000
443 7.3826 0.00000
444 7.4763 0.00000
445 7.4932 0.00000
446 7.5366 0.00000
447 8.7945 0.00000
448 8.8585 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3793 1.00000
3 -20.9243 1.00000
4 -20.7290 1.00000
5 -12.6469 1.00000
6 -9.6847 1.00000
7 -9.5598 1.00000
8 -9.3271 1.00000
9 -8.8822 1.00000
10 -8.2739 1.00000
11 -8.2700 1.00000
12 -8.2098 1.00000
13 -7.6246 1.00000
14 -7.5342 1.00000
15 -7.3834 1.00000
16 -7.3796 1.00000
17 -7.2623 1.00000
18 -7.2389 1.00000
19 -7.0764 1.00000
20 -7.0512 1.00000
21 -7.0445 1.00000
22 -7.0385 1.00000
23 -7.0301 1.00000
24 -6.8680 1.00000
25 -6.8631 1.00000
26 -6.8076 1.00000
27 -6.7091 1.00000
28 -6.7040 1.00000
29 -6.6735 1.00000
30 -6.6433 1.00000
31 -6.6406 1.00000
32 -6.5630 1.00000
33 -6.5365 1.00000
34 -6.5074 1.00000
35 -6.4489 1.00000
36 -6.4246 1.00000
37 -6.4175 1.00000
38 -6.3570 1.00000
39 -6.3084 1.00000
40 -6.3041 1.00000
41 -6.2941 1.00000
42 -6.2791 1.00000
43 -6.2664 1.00000
44 -6.1719 1.00000
45 -6.1669 1.00000
46 -6.1478 1.00000
47 -6.1031 1.00000
48 -6.0598 1.00000
49 -6.0506 1.00000
50 -5.9946 1.00000
51 -5.9920 1.00000
52 -5.9688 1.00000
53 -5.9629 1.00000
54 -5.9459 1.00000
55 -5.9426 1.00000
56 -5.9254 1.00000
57 -5.9086 1.00000
58 -5.9009 1.00000
59 -5.8969 1.00000
60 -5.8933 1.00000
61 -5.8903 1.00000
62 -5.8876 1.00000
63 -5.8730 1.00000
64 -5.8112 1.00000
65 -5.8072 1.00000
66 -5.7490 1.00000
67 -5.7305 1.00000
68 -5.7009 1.00000
69 -5.6627 1.00000
70 -5.6343 1.00000
71 -5.5980 1.00000
72 -5.5561 1.00000
73 -5.5489 1.00000
74 -5.5453 1.00000
75 -5.5190 1.00000
76 -5.4759 1.00000
77 -5.4719 1.00000
78 -5.3531 1.00000
79 -5.3481 1.00000
80 -5.2467 1.00000
81 -5.2381 1.00000
82 -5.1933 1.00000
83 -5.1771 1.00000
84 -5.1387 1.00000
85 -5.1251 1.00000
86 -5.1196 1.00000
87 -5.0498 1.00000
88 -5.0226 1.00000
89 -5.0156 1.00000
90 -5.0059 1.00000
91 -4.9895 1.00000
92 -4.9637 1.00000
93 -4.9513 1.00000
94 -4.9316 1.00000
95 -4.9274 1.00000
96 -4.8912 1.00000
97 -4.8482 1.00000
98 -4.8331 1.00000
99 -4.7920 1.00000
100 -4.7718 1.00000
101 -4.7333 1.00000
102 -4.7283 1.00000
103 -4.7138 1.00000
104 -4.6950 1.00000
105 -4.6881 1.00000
106 -4.6660 1.00000
107 -4.6545 1.00000
108 -4.5970 1.00000
109 -4.5684 1.00000
110 -4.5528 1.00000
111 -4.5392 1.00000
112 -4.5228 1.00000
113 -4.5049 1.00000
114 -4.4820 1.00000
115 -4.4517 1.00000
116 -4.4258 1.00000
117 -4.3761 1.00000
118 -4.3132 1.00000
119 -4.3116 1.00000
120 -4.3032 1.00000
121 -4.2722 1.00000
122 -4.2598 1.00000
123 -4.2336 1.00000
124 -4.1877 1.00000
125 -4.1436 1.00000
126 -4.1117 1.00000
127 -4.1051 1.00000
128 -4.1003 1.00000
129 -4.0918 1.00000
130 -4.0711 1.00000
131 -4.0400 1.00000
132 -4.0079 1.00000
133 -4.0002 1.00000
134 -3.9980 1.00000
135 -3.9879 1.00000
136 -3.9829 1.00000
137 -3.9407 1.00000
138 -3.9302 1.00000
139 -3.9247 1.00000
140 -3.9073 1.00000
141 -3.8973 1.00000
142 -3.8761 1.00000
143 -3.8687 1.00000
144 -3.8419 1.00000
145 -3.8118 1.00000
146 -3.8019 1.00000
147 -3.7175 1.00000
148 -3.7067 1.00000
149 -3.6992 1.00000
150 -3.6934 1.00000
151 -3.6840 1.00000
152 -3.6795 1.00000
153 -3.6581 1.00000
154 -3.6194 1.00000
155 -3.6135 1.00000
156 -3.5918 1.00000
157 -3.5695 1.00000
158 -3.5643 1.00000
159 -3.5521 1.00000
160 -3.5444 1.00000
161 -3.5304 1.00000
162 -3.5031 1.00000
163 -3.4971 1.00000
164 -3.4916 1.00000
165 -3.4815 1.00000
166 -3.4727 1.00000
167 -3.4680 1.00000
168 -3.4437 1.00000
169 -3.4338 1.00000
170 -3.4299 1.00000
171 -3.3801 1.00000
172 -3.3741 1.00000
173 -3.3541 1.00000
174 -3.3458 1.00000
175 -3.3421 1.00000
176 -3.3309 1.00000
177 -3.3168 1.00000
178 -3.3109 1.00000
179 -3.2970 1.00000
180 -3.2909 1.00000
181 -3.2837 1.00000
182 -3.2309 1.00000
183 -3.2228 1.00000
184 -3.2000 1.00000
185 -3.1847 1.00000
186 -3.1788 1.00000
187 -3.1694 1.00000
188 -3.1602 1.00000
189 -3.1489 1.00000
190 -3.1385 1.00000
191 -3.1343 1.00000
192 -3.1315 1.00000
193 -3.1246 1.00000
194 -3.1073 1.00000
195 -3.1041 1.00000
196 -3.0940 1.00000
197 -3.0823 1.00000
198 -3.0461 1.00000
199 -3.0283 1.00000
200 -2.9506 1.00000
201 -2.9272 1.00000
202 -2.9166 1.00000
203 -2.8667 1.00000
204 -2.8446 1.00000
205 -2.8372 1.00000
206 -2.8196 1.00000
207 -2.8184 1.00000
208 -2.8029 1.00000
209 -2.7263 1.00000
210 -2.7157 1.00000
211 -2.7057 1.00000
212 -2.7020 1.00000
213 -2.6991 1.00000
214 -2.6626 1.00000
215 -2.5537 1.00000
216 -2.5419 1.00000
217 -2.5395 1.00000
218 -2.5340 1.00000
219 -2.5213 1.00000
220 -2.4964 1.00000
221 -2.4350 1.00000
222 -2.3848 1.00000
223 -2.3683 1.00000
224 -2.3644 1.00000
225 -2.3622 1.00000
226 -2.3596 1.00000
227 -2.3556 1.00000
228 -2.3503 1.00000
229 -2.3467 1.00000
230 -2.3427 1.00000
231 -2.3373 1.00000
232 -2.3142 1.00000
233 -2.3014 1.00000
234 -2.2774 1.00000
235 -2.2602 1.00000
236 -2.2570 1.00000
237 -2.2317 1.00000
238 -2.1664 1.00000
239 -2.1631 1.00000
240 -2.1558 1.00000
241 -2.1546 1.00000
242 -2.1076 1.00000
243 -2.0918 1.00000
244 -2.0660 1.00000
245 -2.0218 1.00000
246 -1.9848 1.00000
247 -1.9576 1.00000
248 -1.9493 1.00000
249 -1.9200 1.00000
250 -1.9088 1.00000
251 -1.8856 1.00000
252 -1.8810 1.00000
253 -1.7960 1.00000
254 -1.7922 1.00000
255 -1.7778 1.00000
256 -1.7595 1.00000
257 -1.7048 1.00000
258 -1.7001 1.00000
259 -1.6089 1.00000
260 -1.5911 1.00000
261 -1.5870 1.00000
262 -1.5722 1.00000
263 -1.5690 1.00000
264 -1.5519 1.00000
265 -1.5499 1.00000
266 -1.5079 1.00000
267 -1.5002 1.00000
268 -1.4202 1.00000
269 -1.4013 1.00000
270 -1.3917 1.00000
271 -1.3856 1.00000
272 -1.3786 1.00000
273 -1.3672 1.00000
274 -1.3332 1.00000
275 -1.3251 1.00000
276 -1.3072 1.00000
277 -1.2999 1.00000
278 -1.2946 1.00000
279 -1.2880 1.00000
280 -1.2825 1.00000
281 -1.2617 1.00000
282 -1.2541 1.00000
283 -1.2452 1.00000
284 -1.2185 1.00000
285 -1.1979 1.00000
286 -1.1851 1.00000
287 -1.1697 1.00000
288 -1.1405 1.00000
289 -1.1224 1.00000
290 -1.0955 1.00000
291 -1.0924 1.00000
292 -1.0446 1.00000
293 -1.0354 1.00000
294 -1.0304 1.00000
295 -1.0285 1.00000
296 -1.0118 1.00000
297 -0.9763 1.00000
298 -0.8706 1.00000
299 -0.8616 1.00000
300 -0.8301 1.00000
301 -0.8217 1.00000
302 -0.8079 1.00000
303 -0.8024 1.00000
304 -0.7810 1.00000
305 -0.7594 1.00000
306 -0.7374 1.00000
307 -0.7029 1.00000
308 -0.6934 1.00000
309 -0.6764 1.00000
310 -0.6373 1.00000
311 -0.6229 1.00000
312 -0.6210 1.00000
313 -0.6043 1.00000
314 -0.5727 1.00000
315 -0.5565 1.00000
316 -0.5525 1.00000
317 -0.5157 1.00000
318 -0.5052 1.00000
319 -0.4936 1.00000
320 -0.4856 1.00000
321 -0.4440 1.00000
322 -0.4328 1.00000
323 -0.4061 1.00000
324 -0.3943 1.00000
325 -0.3757 1.00000
326 -0.3710 1.00000
327 -0.3675 1.00000
328 -0.3614 1.00000
329 -0.3539 1.00001
330 -0.3273 1.00025
331 -0.3217 1.00044
332 -0.3122 1.00107
333 -0.3092 1.00141
334 -0.2979 1.00352
335 -0.2887 1.00686
336 -0.2447 1.03489
337 -0.2034 0.77118
338 -0.1830 0.44298
339 -0.1753 0.31837
340 -0.1618 0.13450
341 -0.1232 -0.03525
342 -0.1179 -0.03285
343 -0.1111 -0.02743
344 -0.1074 -0.02407
345 -0.1030 -0.02005
346 -0.0962 -0.01435
347 -0.0792 -0.00491
348 -0.0761 -0.00389
349 0.0474 -0.00000
350 0.0770 -0.00000
351 0.0862 -0.00000
352 0.1146 -0.00000
353 0.1243 -0.00000
354 0.1427 -0.00000
355 0.1523 -0.00000
356 0.1587 -0.00000
357 0.3726 -0.00000
358 0.4631 -0.00000
359 0.4818 -0.00000
360 0.4841 -0.00000
361 0.5881 -0.00000
362 0.6336 -0.00000
363 0.6583 -0.00000
364 0.6659 -0.00000
365 0.7644 -0.00000
366 1.3038 0.00000
367 1.4123 0.00000
368 1.4196 0.00000
369 1.5184 0.00000
370 1.5917 0.00000
371 1.6931 0.00000
372 1.7309 0.00000
373 1.7883 0.00000
374 1.7898 0.00000
375 1.8966 0.00000
376 2.0034 0.00000
377 2.1119 0.00000
378 2.1237 0.00000
379 2.2890 0.00000
380 2.3015 0.00000
381 2.7291 0.00000
382 2.7817 0.00000
383 2.8008 0.00000
384 2.8439 0.00000
385 2.9948 0.00000
386 3.0690 0.00000
387 3.3124 0.00000
388 3.3338 0.00000
389 3.3440 0.00000
390 3.3910 0.00000
391 3.5094 0.00000
392 3.8028 0.00000
393 3.8491 0.00000
394 3.9932 0.00000
395 4.0280 0.00000
396 4.0905 0.00000
397 4.1160 0.00000
398 4.1615 0.00000
399 4.2590 0.00000
400 4.2767 0.00000
401 4.7674 0.00000
402 5.0351 0.00000
403 5.0643 0.00000
404 5.0833 0.00000
405 5.2131 0.00000
406 5.2720 0.00000
407 5.3753 0.00000
408 5.4270 0.00000
409 5.4461 0.00000
410 5.4853 0.00000
411 5.5512 0.00000
412 5.5929 0.00000
413 5.7428 0.00000
414 5.7822 0.00000
415 5.8442 0.00000
416 5.8892 0.00000
417 5.9160 0.00000
418 5.9492 0.00000
419 5.9834 0.00000
420 5.9980 0.00000
421 6.0008 0.00000
422 6.0143 0.00000
423 6.0470 0.00000
424 6.0933 0.00000
425 6.1165 0.00000
426 6.1305 0.00000
427 6.2636 0.00000
428 6.3815 0.00000
429 6.4563 0.00000
430 6.4971 0.00000
431 6.5156 0.00000
432 6.6168 0.00000
433 6.6846 0.00000
434 6.7447 0.00000
435 6.7719 0.00000
436 6.7827 0.00000
437 6.8334 0.00000
438 6.8404 0.00000
439 6.8652 0.00000
440 6.9101 0.00000
441 6.9558 0.00000
442 7.0054 0.00000
443 7.0339 0.00000
444 7.0520 0.00000
445 7.1283 0.00000
446 7.2006 0.00000
447 7.2684 0.00000
448 7.3317 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3794 1.00000
3 -20.9243 1.00000
4 -20.7290 1.00000
5 -12.6468 1.00000
6 -9.6848 1.00000
7 -9.5597 1.00000
8 -9.3273 1.00000
9 -8.8819 1.00000
10 -8.2740 1.00000
11 -8.2704 1.00000
12 -8.2097 1.00000
13 -7.6271 1.00000
14 -7.5275 1.00000
15 -7.3837 1.00000
16 -7.3802 1.00000
17 -7.2571 1.00000
18 -7.2480 1.00000
19 -7.0756 1.00000
20 -7.0540 1.00000
21 -7.0481 1.00000
22 -7.0388 1.00000
23 -7.0260 1.00000
24 -6.8667 1.00000
25 -6.8621 1.00000
26 -6.8082 1.00000
27 -6.7073 1.00000
28 -6.7042 1.00000
29 -6.6724 1.00000
30 -6.6424 1.00000
31 -6.6398 1.00000
32 -6.5676 1.00000
33 -6.5351 1.00000
34 -6.5056 1.00000
35 -6.4451 1.00000
36 -6.4230 1.00000
37 -6.4194 1.00000
38 -6.3519 1.00000
39 -6.3159 1.00000
40 -6.3035 1.00000
41 -6.2929 1.00000
42 -6.2778 1.00000
43 -6.2641 1.00000
44 -6.1686 1.00000
45 -6.1638 1.00000
46 -6.1492 1.00000
47 -6.1139 1.00000
48 -6.0601 1.00000
49 -6.0563 1.00000
50 -5.9966 1.00000
51 -5.9942 1.00000
52 -5.9684 1.00000
53 -5.9644 1.00000
54 -5.9472 1.00000
55 -5.9373 1.00000
56 -5.9223 1.00000
57 -5.9136 1.00000
58 -5.9052 1.00000
59 -5.8980 1.00000
60 -5.8957 1.00000
61 -5.8895 1.00000
62 -5.8875 1.00000
63 -5.8845 1.00000
64 -5.8107 1.00000
65 -5.8033 1.00000
66 -5.7450 1.00000
67 -5.7313 1.00000
68 -5.6932 1.00000
69 -5.6636 1.00000
70 -5.6353 1.00000
71 -5.5914 1.00000
72 -5.5556 1.00000
73 -5.5523 1.00000
74 -5.5458 1.00000
75 -5.5142 1.00000
76 -5.4741 1.00000
77 -5.4722 1.00000
78 -5.3541 1.00000
79 -5.3514 1.00000
80 -5.2392 1.00000
81 -5.2365 1.00000
82 -5.1842 1.00000
83 -5.1783 1.00000
84 -5.1389 1.00000
85 -5.1349 1.00000
86 -5.1144 1.00000
87 -5.0427 1.00000
88 -5.0318 1.00000
89 -5.0176 1.00000
90 -5.0020 1.00000
91 -4.9814 1.00000
92 -4.9645 1.00000
93 -4.9526 1.00000
94 -4.9383 1.00000
95 -4.9269 1.00000
96 -4.8978 1.00000
97 -4.8409 1.00000
98 -4.8315 1.00000
99 -4.7885 1.00000
100 -4.7698 1.00000
101 -4.7422 1.00000
102 -4.7290 1.00000
103 -4.7167 1.00000
104 -4.6946 1.00000
105 -4.6873 1.00000
106 -4.6662 1.00000
107 -4.6518 1.00000
108 -4.5915 1.00000
109 -4.5693 1.00000
110 -4.5513 1.00000
111 -4.5407 1.00000
112 -4.5220 1.00000
113 -4.5043 1.00000
114 -4.4906 1.00000
115 -4.4512 1.00000
116 -4.4300 1.00000
117 -4.3879 1.00000
118 -4.3254 1.00000
119 -4.3093 1.00000
120 -4.3037 1.00000
121 -4.2739 1.00000
122 -4.2596 1.00000
123 -4.1961 1.00000
124 -4.1857 1.00000
125 -4.1589 1.00000
126 -4.1108 1.00000
127 -4.1057 1.00000
128 -4.1014 1.00000
129 -4.0926 1.00000
130 -4.0661 1.00000
131 -4.0496 1.00000
132 -4.0106 1.00000
133 -4.0002 1.00000
134 -3.9990 1.00000
135 -3.9895 1.00000
136 -3.9765 1.00000
137 -3.9463 1.00000
138 -3.9370 1.00000
139 -3.9256 1.00000
140 -3.9016 1.00000
141 -3.8933 1.00000
142 -3.8743 1.00000
143 -3.8692 1.00000
144 -3.8380 1.00000
145 -3.8104 1.00000
146 -3.8023 1.00000
147 -3.7192 1.00000
148 -3.7088 1.00000
149 -3.6990 1.00000
150 -3.6948 1.00000
151 -3.6837 1.00000
152 -3.6803 1.00000
153 -3.6580 1.00000
154 -3.6210 1.00000
155 -3.6128 1.00000
156 -3.5903 1.00000
157 -3.5686 1.00000
158 -3.5640 1.00000
159 -3.5582 1.00000
160 -3.5430 1.00000
161 -3.5260 1.00000
162 -3.5010 1.00000
163 -3.4935 1.00000
164 -3.4877 1.00000
165 -3.4822 1.00000
166 -3.4717 1.00000
167 -3.4660 1.00000
168 -3.4409 1.00000
169 -3.4322 1.00000
170 -3.4204 1.00000
171 -3.3786 1.00000
172 -3.3744 1.00000
173 -3.3529 1.00000
174 -3.3447 1.00000
175 -3.3391 1.00000
176 -3.3320 1.00000
177 -3.3112 1.00000
178 -3.3061 1.00000
179 -3.2964 1.00000
180 -3.2886 1.00000
181 -3.2854 1.00000
182 -3.2351 1.00000
183 -3.2202 1.00000
184 -3.2006 1.00000
185 -3.1856 1.00000
186 -3.1798 1.00000
187 -3.1696 1.00000
188 -3.1592 1.00000
189 -3.1512 1.00000
190 -3.1428 1.00000
191 -3.1369 1.00000
192 -3.1324 1.00000
193 -3.1279 1.00000
194 -3.1125 1.00000
195 -3.1065 1.00000
196 -3.0916 1.00000
197 -3.0813 1.00000
198 -3.0499 1.00000
199 -3.0296 1.00000
200 -2.9511 1.00000
201 -2.9253 1.00000
202 -2.9149 1.00000
203 -2.8677 1.00000
204 -2.8414 1.00000
205 -2.8386 1.00000
206 -2.8217 1.00000
207 -2.8183 1.00000
208 -2.8031 1.00000
209 -2.7446 1.00000
210 -2.7203 1.00000
211 -2.7078 1.00000
212 -2.7037 1.00000
213 -2.6865 1.00000
214 -2.6484 1.00000
215 -2.5523 1.00000
216 -2.5439 1.00000
217 -2.5420 1.00000
218 -2.5381 1.00000
219 -2.5315 1.00000
220 -2.4900 1.00000
221 -2.4384 1.00000
222 -2.3773 1.00000
223 -2.3756 1.00000
224 -2.3674 1.00000
225 -2.3635 1.00000
226 -2.3607 1.00000
227 -2.3549 1.00000
228 -2.3448 1.00000
229 -2.3416 1.00000
230 -2.3401 1.00000
231 -2.3321 1.00000
232 -2.3209 1.00000
233 -2.2998 1.00000
234 -2.2718 1.00000
235 -2.2688 1.00000
236 -2.2565 1.00000
237 -2.2445 1.00000
238 -2.1649 1.00000
239 -2.1622 1.00000
240 -2.1565 1.00000
241 -2.1501 1.00000
242 -2.1112 1.00000
243 -2.0893 1.00000
244 -2.0767 1.00000
245 -2.0039 1.00000
246 -1.9819 1.00000
247 -1.9582 1.00000
248 -1.9511 1.00000
249 -1.9228 1.00000
250 -1.9079 1.00000
251 -1.8876 1.00000
252 -1.8835 1.00000
253 -1.7970 1.00000
254 -1.7937 1.00000
255 -1.7741 1.00000
256 -1.7678 1.00000
257 -1.7039 1.00000
258 -1.7004 1.00000
259 -1.6112 1.00000
260 -1.5912 1.00000
261 -1.5838 1.00000
262 -1.5684 1.00000
263 -1.5667 1.00000
264 -1.5523 1.00000
265 -1.5499 1.00000
266 -1.5062 1.00000
267 -1.4959 1.00000
268 -1.4144 1.00000
269 -1.4110 1.00000
270 -1.3908 1.00000
271 -1.3875 1.00000
272 -1.3804 1.00000
273 -1.3648 1.00000
274 -1.3332 1.00000
275 -1.3302 1.00000
276 -1.3033 1.00000
277 -1.2984 1.00000
278 -1.2934 1.00000
279 -1.2889 1.00000
280 -1.2827 1.00000
281 -1.2601 1.00000
282 -1.2536 1.00000
283 -1.2425 1.00000
284 -1.2189 1.00000
285 -1.1952 1.00000
286 -1.1836 1.00000
287 -1.1725 1.00000
288 -1.1427 1.00000
289 -1.1279 1.00000
290 -1.0955 1.00000
291 -1.0932 1.00000
292 -1.0473 1.00000
293 -1.0381 1.00000
294 -1.0305 1.00000
295 -1.0232 1.00000
296 -1.0124 1.00000
297 -0.9745 1.00000
298 -0.8700 1.00000
299 -0.8609 1.00000
300 -0.8354 1.00000
301 -0.8217 1.00000
302 -0.8100 1.00000
303 -0.8015 1.00000
304 -0.7645 1.00000
305 -0.7587 1.00000
306 -0.7448 1.00000
307 -0.7038 1.00000
308 -0.6929 1.00000
309 -0.6753 1.00000
310 -0.6348 1.00000
311 -0.6259 1.00000
312 -0.6215 1.00000
313 -0.5994 1.00000
314 -0.5719 1.00000
315 -0.5575 1.00000
316 -0.5534 1.00000
317 -0.5191 1.00000
318 -0.4994 1.00000
319 -0.4969 1.00000
320 -0.4820 1.00000
321 -0.4428 1.00000
322 -0.4307 1.00000
323 -0.4088 1.00000
324 -0.3924 1.00000
325 -0.3761 1.00000
326 -0.3738 1.00000
327 -0.3666 1.00000
328 -0.3620 1.00000
329 -0.3506 1.00002
330 -0.3289 1.00021
331 -0.3213 1.00045
332 -0.3123 1.00106
333 -0.3107 1.00122
334 -0.3020 1.00256
335 -0.2916 1.00562
336 -0.2500 1.03513
337 -0.2071 0.82050
338 -0.1862 0.49787
339 -0.1768 0.34203
340 -0.1626 0.14404
341 -0.1223 -0.03500
342 -0.1169 -0.03218
343 -0.1132 -0.02926
344 -0.1094 -0.02586
345 -0.1039 -0.02082
346 -0.0989 -0.01648
347 -0.0784 -0.00464
348 -0.0767 -0.00409
349 0.0503 -0.00000
350 0.0777 -0.00000
351 0.0871 -0.00000
352 0.1158 -0.00000
353 0.1302 -0.00000
354 0.1439 -0.00000
355 0.1530 -0.00000
356 0.1619 -0.00000
357 0.3679 -0.00000
358 0.4670 -0.00000
359 0.4823 -0.00000
360 0.4841 -0.00000
361 0.5874 -0.00000
362 0.6286 -0.00000
363 0.6578 -0.00000
364 0.6697 -0.00000
365 0.7684 -0.00000
366 1.3093 0.00000
367 1.4122 0.00000
368 1.4212 0.00000
369 1.5143 0.00000
370 1.5961 0.00000
371 1.6920 0.00000
372 1.7453 0.00000
373 1.7888 0.00000
374 1.7891 0.00000
375 1.9004 0.00000
376 1.9886 0.00000
377 2.1110 0.00000
378 2.1199 0.00000
379 2.2875 0.00000
380 2.3000 0.00000
381 2.7326 0.00000
382 2.7813 0.00000
383 2.8028 0.00000
384 2.8232 0.00000
385 3.0080 0.00000
386 3.1148 0.00000
387 3.2669 0.00000
388 3.3351 0.00000
389 3.3372 0.00000
390 3.3945 0.00000
391 3.5204 0.00000
392 3.7804 0.00000
393 3.8812 0.00000
394 3.9926 0.00000
395 4.0198 0.00000
396 4.0786 0.00000
397 4.1116 0.00000
398 4.1455 0.00000
399 4.2524 0.00000
400 4.2899 0.00000
401 4.8272 0.00000
402 4.9805 0.00000
403 5.0642 0.00000
404 5.0712 0.00000
405 5.1976 0.00000
406 5.3084 0.00000
407 5.3997 0.00000
408 5.4238 0.00000
409 5.4501 0.00000
410 5.4928 0.00000
411 5.5218 0.00000
412 5.6123 0.00000
413 5.7225 0.00000
414 5.7648 0.00000
415 5.8006 0.00000
416 5.8999 0.00000
417 5.9250 0.00000
418 5.9529 0.00000
419 5.9773 0.00000
420 5.9874 0.00000
421 6.0051 0.00000
422 6.0139 0.00000
423 6.0218 0.00000
424 6.0417 0.00000
425 6.1274 0.00000
426 6.2226 0.00000
427 6.2770 0.00000
428 6.4291 0.00000
429 6.4627 0.00000
430 6.4897 0.00000
431 6.5606 0.00000
432 6.6169 0.00000
433 6.6582 0.00000
434 6.7117 0.00000
435 6.7623 0.00000
436 6.7919 0.00000
437 6.8183 0.00000
438 6.8656 0.00000
439 6.9127 0.00000
440 6.9394 0.00000
441 6.9609 0.00000
442 7.0083 0.00000
443 7.0354 0.00000
444 7.0779 0.00000
445 7.1759 0.00000
446 7.2499 0.00000
447 7.3331 0.00000
448 7.5698 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3792 1.00000
3 -20.9244 1.00000
4 -20.7290 1.00000
5 -12.6469 1.00000
6 -9.6858 1.00000
7 -9.5590 1.00000
8 -9.3268 1.00000
9 -8.8825 1.00000
10 -8.2723 1.00000
11 -8.2707 1.00000
12 -8.2103 1.00000
13 -7.6377 1.00000
14 -7.5136 1.00000
15 -7.3816 1.00000
16 -7.3787 1.00000
17 -7.2623 1.00000
18 -7.2463 1.00000
19 -7.0741 1.00000
20 -7.0556 1.00000
21 -7.0482 1.00000
22 -7.0426 1.00000
23 -7.0318 1.00000
24 -6.8680 1.00000
25 -6.8608 1.00000
26 -6.8062 1.00000
27 -6.7086 1.00000
28 -6.7060 1.00000
29 -6.6700 1.00000
30 -6.6414 1.00000
31 -6.6389 1.00000
32 -6.5615 1.00000
33 -6.5386 1.00000
34 -6.5029 1.00000
35 -6.4494 1.00000
36 -6.4229 1.00000
37 -6.4146 1.00000
38 -6.3634 1.00000
39 -6.3133 1.00000
40 -6.3043 1.00000
41 -6.2970 1.00000
42 -6.2816 1.00000
43 -6.2620 1.00000
44 -6.1718 1.00000
45 -6.1665 1.00000
46 -6.1512 1.00000
47 -6.1123 1.00000
48 -6.0569 1.00000
49 -6.0499 1.00000
50 -5.9932 1.00000
51 -5.9884 1.00000
52 -5.9676 1.00000
53 -5.9611 1.00000
54 -5.9444 1.00000
55 -5.9382 1.00000
56 -5.9261 1.00000
57 -5.9173 1.00000
58 -5.9019 1.00000
59 -5.8980 1.00000
60 -5.8912 1.00000
61 -5.8878 1.00000
62 -5.8865 1.00000
63 -5.8818 1.00000
64 -5.8098 1.00000
65 -5.8033 1.00000
66 -5.7418 1.00000
67 -5.7317 1.00000
68 -5.6887 1.00000
69 -5.6659 1.00000
70 -5.6338 1.00000
71 -5.5937 1.00000
72 -5.5550 1.00000
73 -5.5506 1.00000
74 -5.5451 1.00000
75 -5.5187 1.00000
76 -5.4787 1.00000
77 -5.4738 1.00000
78 -5.3514 1.00000
79 -5.3483 1.00000
80 -5.2462 1.00000
81 -5.2378 1.00000
82 -5.1889 1.00000
83 -5.1775 1.00000
84 -5.1377 1.00000
85 -5.1331 1.00000
86 -5.1157 1.00000
87 -5.0359 1.00000
88 -5.0236 1.00000
89 -5.0163 1.00000
90 -5.0064 1.00000
91 -4.9924 1.00000
92 -4.9691 1.00000
93 -4.9534 1.00000
94 -4.9309 1.00000
95 -4.9221 1.00000
96 -4.9029 1.00000
97 -4.8387 1.00000
98 -4.8358 1.00000
99 -4.7866 1.00000
100 -4.7740 1.00000
101 -4.7538 1.00000
102 -4.7280 1.00000
103 -4.7119 1.00000
104 -4.6903 1.00000
105 -4.6881 1.00000
106 -4.6731 1.00000
107 -4.6557 1.00000
108 -4.5827 1.00000
109 -4.5672 1.00000
110 -4.5527 1.00000
111 -4.5396 1.00000
112 -4.5122 1.00000
113 -4.5070 1.00000
114 -4.4867 1.00000
115 -4.4526 1.00000
116 -4.4321 1.00000
117 -4.3947 1.00000
118 -4.3343 1.00000
119 -4.3126 1.00000
120 -4.3047 1.00000
121 -4.2693 1.00000
122 -4.2514 1.00000
123 -4.1909 1.00000
124 -4.1796 1.00000
125 -4.1616 1.00000
126 -4.1166 1.00000
127 -4.1008 1.00000
128 -4.0964 1.00000
129 -4.0894 1.00000
130 -4.0714 1.00000
131 -4.0559 1.00000
132 -4.0001 1.00000
133 -3.9956 1.00000
134 -3.9928 1.00000
135 -3.9847 1.00000
136 -3.9690 1.00000
137 -3.9395 1.00000
138 -3.9380 1.00000
139 -3.9258 1.00000
140 -3.9105 1.00000
141 -3.9014 1.00000
142 -3.8829 1.00000
143 -3.8714 1.00000
144 -3.8270 1.00000
145 -3.8159 1.00000
146 -3.8072 1.00000
147 -3.7144 1.00000
148 -3.7084 1.00000
149 -3.6956 1.00000
150 -3.6917 1.00000
151 -3.6860 1.00000
152 -3.6833 1.00000
153 -3.6565 1.00000
154 -3.6151 1.00000
155 -3.6118 1.00000
156 -3.5911 1.00000
157 -3.5751 1.00000
158 -3.5704 1.00000
159 -3.5512 1.00000
160 -3.5428 1.00000
161 -3.5348 1.00000
162 -3.5082 1.00000
163 -3.4962 1.00000
164 -3.4905 1.00000
165 -3.4858 1.00000
166 -3.4789 1.00000
167 -3.4708 1.00000
168 -3.4515 1.00000
169 -3.4454 1.00000
170 -3.4330 1.00000
171 -3.3819 1.00000
172 -3.3778 1.00000
173 -3.3575 1.00000
174 -3.3518 1.00000
175 -3.3434 1.00000
176 -3.3363 1.00000
177 -3.3210 1.00000
178 -3.3153 1.00000
179 -3.3011 1.00000
180 -3.2911 1.00000
181 -3.2875 1.00000
182 -3.2300 1.00000
183 -3.2209 1.00000
184 -3.2053 1.00000
185 -3.1833 1.00000
186 -3.1753 1.00000
187 -3.1689 1.00000
188 -3.1596 1.00000
189 -3.1397 1.00000
190 -3.1380 1.00000
191 -3.1350 1.00000
192 -3.1168 1.00000
193 -3.1090 1.00000
194 -3.1052 1.00000
195 -3.1011 1.00000
196 -3.0914 1.00000
197 -3.0729 1.00000
198 -3.0375 1.00000
199 -3.0275 1.00000
200 -2.9458 1.00000
201 -2.9259 1.00000
202 -2.9206 1.00000
203 -2.8549 1.00000
204 -2.8489 1.00000
205 -2.8364 1.00000
206 -2.8227 1.00000
207 -2.8170 1.00000
208 -2.8002 1.00000
209 -2.7320 1.00000
210 -2.7237 1.00000
211 -2.7104 1.00000
212 -2.7059 1.00000
213 -2.6938 1.00000
214 -2.6526 1.00000
215 -2.5555 1.00000
216 -2.5462 1.00000
217 -2.5409 1.00000
218 -2.5385 1.00000
219 -2.5242 1.00000
220 -2.4919 1.00000
221 -2.4450 1.00000
222 -2.3781 1.00000
223 -2.3760 1.00000
224 -2.3660 1.00000
225 -2.3615 1.00000
226 -2.3586 1.00000
227 -2.3555 1.00000
228 -2.3472 1.00000
229 -2.3454 1.00000
230 -2.3443 1.00000
231 -2.3335 1.00000
232 -2.3200 1.00000
233 -2.3021 1.00000
234 -2.2628 1.00000
235 -2.2619 1.00000
236 -2.2535 1.00000
237 -2.2419 1.00000
238 -2.1720 1.00000
239 -2.1634 1.00000
240 -2.1590 1.00000
241 -2.1464 1.00000
242 -2.1120 1.00000
243 -2.0865 1.00000
244 -2.0663 1.00000
245 -2.0142 1.00000
246 -1.9864 1.00000
247 -1.9571 1.00000
248 -1.9529 1.00000
249 -1.9069 1.00000
250 -1.9033 1.00000
251 -1.8972 1.00000
252 -1.8772 1.00000
253 -1.7962 1.00000
254 -1.7919 1.00000
255 -1.7762 1.00000
256 -1.7624 1.00000
257 -1.7021 1.00000
258 -1.6989 1.00000
259 -1.6075 1.00000
260 -1.5990 1.00000
261 -1.5918 1.00000
262 -1.5739 1.00000
263 -1.5669 1.00000
264 -1.5522 1.00000
265 -1.5463 1.00000
266 -1.5075 1.00000
267 -1.4943 1.00000
268 -1.4151 1.00000
269 -1.4054 1.00000
270 -1.3947 1.00000
271 -1.3847 1.00000
272 -1.3802 1.00000
273 -1.3754 1.00000
274 -1.3302 1.00000
275 -1.3258 1.00000
276 -1.3109 1.00000
277 -1.3003 1.00000
278 -1.2950 1.00000
279 -1.2873 1.00000
280 -1.2830 1.00000
281 -1.2673 1.00000
282 -1.2485 1.00000
283 -1.2437 1.00000
284 -1.2186 1.00000
285 -1.1965 1.00000
286 -1.1825 1.00000
287 -1.1723 1.00000
288 -1.1407 1.00000
289 -1.1173 1.00000
290 -1.0962 1.00000
291 -1.0914 1.00000
292 -1.0448 1.00000
293 -1.0375 1.00000
294 -1.0298 1.00000
295 -1.0254 1.00000
296 -1.0124 1.00000
297 -0.9753 1.00000
298 -0.8707 1.00000
299 -0.8602 1.00000
300 -0.8329 1.00000
301 -0.8245 1.00000
302 -0.8119 1.00000
303 -0.8076 1.00000
304 -0.7803 1.00000
305 -0.7630 1.00000
306 -0.7380 1.00000
307 -0.7040 1.00000
308 -0.6925 1.00000
309 -0.6745 1.00000
310 -0.6439 1.00000
311 -0.6243 1.00000
312 -0.6216 1.00000
313 -0.5976 1.00000
314 -0.5727 1.00000
315 -0.5567 1.00000
316 -0.5514 1.00000
317 -0.5144 1.00000
318 -0.5031 1.00000
319 -0.4964 1.00000
320 -0.4849 1.00000
321 -0.4441 1.00000
322 -0.4324 1.00000
323 -0.4044 1.00000
324 -0.3979 1.00000
325 -0.3799 1.00000
326 -0.3763 1.00000
327 -0.3713 1.00000
328 -0.3591 1.00001
329 -0.3533 1.00001
330 -0.3277 1.00024
331 -0.3195 1.00054
332 -0.3123 1.00106
333 -0.3101 1.00129
334 -0.2905 1.00608
335 -0.2889 1.00676
336 -0.2369 1.02624
337 -0.1954 0.65012
338 -0.1789 0.37519
339 -0.1672 0.20057
340 -0.1583 0.09810
341 -0.1193 -0.03369
342 -0.1124 -0.02856
343 -0.1083 -0.02490
344 -0.1070 -0.02367
345 -0.1013 -0.01849
346 -0.0946 -0.01311
347 -0.0780 -0.00450
348 -0.0760 -0.00388
349 0.0536 -0.00000
350 0.0766 -0.00000
351 0.0820 -0.00000
352 0.1078 -0.00000
353 0.1240 -0.00000
354 0.1373 -0.00000
355 0.1518 -0.00000
356 0.1538 -0.00000
357 0.3734 -0.00000
358 0.4678 -0.00000
359 0.4808 -0.00000
360 0.4839 -0.00000
361 0.5710 -0.00000
362 0.6345 -0.00000
363 0.6546 -0.00000
364 0.6682 -0.00000
365 0.7741 -0.00000
366 1.3042 0.00000
367 1.4163 0.00000
368 1.4253 0.00000
369 1.5171 0.00000
370 1.5729 0.00000
371 1.6858 0.00000
372 1.7496 0.00000
373 1.7874 0.00000
374 1.7912 0.00000
375 1.8880 0.00000
376 2.0121 0.00000
377 2.1095 0.00000
378 2.1199 0.00000
379 2.2875 0.00000
380 2.3026 0.00000
381 2.7186 0.00000
382 2.7790 0.00000
383 2.8011 0.00000
384 2.8472 0.00000
385 3.0027 0.00000
386 3.0783 0.00000
387 3.3266 0.00000
388 3.3348 0.00000
389 3.3437 0.00000
390 3.3779 0.00000
391 3.4776 0.00000
392 3.8221 0.00000
393 3.8611 0.00000
394 3.9865 0.00000
395 4.0104 0.00000
396 4.0627 0.00000
397 4.1165 0.00000
398 4.1312 0.00000
399 4.2492 0.00000
400 4.2938 0.00000
401 4.8448 0.00000
402 4.9983 0.00000
403 5.0658 0.00000
404 5.0750 0.00000
405 5.2503 0.00000
406 5.2814 0.00000
407 5.3720 0.00000
408 5.4040 0.00000
409 5.4478 0.00000
410 5.4766 0.00000
411 5.5202 0.00000
412 5.6388 0.00000
413 5.7505 0.00000
414 5.7726 0.00000
415 5.8256 0.00000
416 5.8805 0.00000
417 5.9168 0.00000
418 5.9379 0.00000
419 5.9757 0.00000
420 5.9930 0.00000
421 6.0073 0.00000
422 6.0231 0.00000
423 6.0315 0.00000
424 6.0853 0.00000
425 6.1181 0.00000
426 6.1597 0.00000
427 6.2538 0.00000
428 6.4054 0.00000
429 6.4638 0.00000
430 6.5026 0.00000
431 6.5231 0.00000
432 6.6433 0.00000
433 6.7024 0.00000
434 6.7457 0.00000
435 6.7737 0.00000
436 6.7896 0.00000
437 6.8106 0.00000
438 6.8389 0.00000
439 6.8829 0.00000
440 6.9406 0.00000
441 6.9481 0.00000
442 6.9947 0.00000
443 7.0138 0.00000
444 7.0918 0.00000
445 7.1284 0.00000
446 7.1770 0.00000
447 7.3120 0.00000
448 7.6641 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -24.0125 1.00000
2 -21.3793 1.00000
3 -20.9244 1.00000
4 -20.7291 1.00000
5 -12.6470 1.00000
6 -9.6834 1.00000
7 -9.3276 1.00000
8 -9.1002 1.00000
9 -9.0978 1.00000
10 -9.0921 1.00000
11 -7.8067 1.00000
12 -7.7619 1.00000
13 -7.7545 1.00000
14 -7.5402 1.00000
15 -7.4031 1.00000
16 -7.3972 1.00000
17 -7.3949 1.00000
18 -7.2483 1.00000
19 -6.9357 1.00000
20 -6.9279 1.00000
21 -6.9262 1.00000
22 -6.9237 1.00000
23 -6.9170 1.00000
24 -6.9124 1.00000
25 -6.6637 1.00000
26 -6.6373 1.00000
27 -6.6340 1.00000
28 -6.6301 1.00000
29 -6.6259 1.00000
30 -6.6181 1.00000
31 -6.5740 1.00000
32 -6.5623 1.00000
33 -6.5605 1.00000
34 -6.5590 1.00000
35 -6.5548 1.00000
36 -6.5499 1.00000
37 -6.4828 1.00000
38 -6.4199 1.00000
39 -6.4177 1.00000
40 -6.4137 1.00000
41 -6.4094 1.00000
42 -6.4059 1.00000
43 -6.3707 1.00000
44 -6.3594 1.00000
45 -6.3549 1.00000
46 -6.2689 1.00000
47 -6.1213 1.00000
48 -6.1160 1.00000
49 -6.1125 1.00000
50 -6.1110 1.00000
51 -6.1058 1.00000
52 -6.1019 1.00000
53 -5.9920 1.00000
54 -5.9877 1.00000
55 -5.9811 1.00000
56 -5.9348 1.00000
57 -5.9233 1.00000
58 -5.9185 1.00000
59 -5.9172 1.00000
60 -5.9143 1.00000
61 -5.9015 1.00000
62 -5.7050 1.00000
63 -5.6416 1.00000
64 -5.6317 1.00000
65 -5.6189 1.00000
66 -5.6133 1.00000
67 -5.6123 1.00000
68 -5.6098 1.00000
69 -5.6044 1.00000
70 -5.6014 1.00000
71 -5.5941 1.00000
72 -5.5698 1.00000
73 -5.5667 1.00000
74 -5.5316 1.00000
75 -5.4805 1.00000
76 -5.4757 1.00000
77 -5.4698 1.00000
78 -5.4627 1.00000
79 -5.4621 1.00000
80 -5.4568 1.00000
81 -5.3560 1.00000
82 -5.3476 1.00000
83 -5.3406 1.00000
84 -5.1444 1.00000
85 -5.1347 1.00000
86 -5.1235 1.00000
87 -5.0563 1.00000
88 -5.0262 1.00000
89 -4.9991 1.00000
90 -4.9981 1.00000
91 -4.9956 1.00000
92 -4.9920 1.00000
93 -4.9857 1.00000
94 -4.9834 1.00000
95 -4.9792 1.00000
96 -4.9670 1.00000
97 -4.9483 1.00000
98 -4.9268 1.00000
99 -4.8601 1.00000
100 -4.8450 1.00000
101 -4.8442 1.00000
102 -4.7532 1.00000
103 -4.6976 1.00000
104 -4.6592 1.00000
105 -4.6543 1.00000
106 -4.6512 1.00000
107 -4.6443 1.00000
108 -4.6334 1.00000
109 -4.6273 1.00000
110 -4.5534 1.00000
111 -4.4976 1.00000
112 -4.4941 1.00000
113 -4.4471 1.00000
114 -4.3701 1.00000
115 -4.3666 1.00000
116 -4.3297 1.00000
117 -4.2873 1.00000
118 -4.2737 1.00000
119 -4.2689 1.00000
120 -4.2653 1.00000
121 -4.2639 1.00000
122 -4.2612 1.00000
123 -4.2595 1.00000
124 -4.2542 1.00000
125 -4.2508 1.00000
126 -4.2470 1.00000
127 -4.2436 1.00000
128 -4.2268 1.00000
129 -4.1180 1.00000
130 -3.9821 1.00000
131 -3.9692 1.00000
132 -3.9673 1.00000
133 -3.9438 1.00000
134 -3.9378 1.00000
135 -3.9355 1.00000
136 -3.9303 1.00000
137 -3.9179 1.00000
138 -3.9063 1.00000
139 -3.8856 1.00000
140 -3.8742 1.00000
141 -3.8025 1.00000
142 -3.7979 1.00000
143 -3.7851 1.00000
144 -3.7825 1.00000
145 -3.7784 1.00000
146 -3.7695 1.00000
147 -3.7037 1.00000
148 -3.6983 1.00000
149 -3.6958 1.00000
150 -3.6912 1.00000
151 -3.6889 1.00000
152 -3.6873 1.00000
153 -3.6817 1.00000
154 -3.6682 1.00000
155 -3.6571 1.00000
156 -3.6305 1.00000
157 -3.6186 1.00000
158 -3.6145 1.00000
159 -3.6101 1.00000
160 -3.6041 1.00000
161 -3.5915 1.00000
162 -3.5575 1.00000
163 -3.5442 1.00000
164 -3.5390 1.00000
165 -3.5031 1.00000
166 -3.4735 1.00000
167 -3.4662 1.00000
168 -3.4304 1.00000
169 -3.4079 1.00000
170 -3.4056 1.00000
171 -3.4013 1.00000
172 -3.3971 1.00000
173 -3.3948 1.00000
174 -3.3920 1.00000
175 -3.3871 1.00000
176 -3.3864 1.00000
177 -3.3732 1.00000
178 -3.3590 1.00000
179 -3.3500 1.00000
180 -3.3460 1.00000
181 -3.3104 1.00000
182 -3.3085 1.00000
183 -3.3036 1.00000
184 -3.2598 1.00000
185 -3.2533 1.00000
186 -3.2407 1.00000
187 -3.2254 1.00000
188 -3.2215 1.00000
189 -3.2053 1.00000
190 -3.1653 1.00000
191 -3.1612 1.00000
192 -3.0956 1.00000
193 -3.0897 1.00000
194 -3.0721 1.00000
195 -3.0678 1.00000
196 -3.0557 1.00000
197 -2.9889 1.00000
198 -2.9697 1.00000
199 -2.9600 1.00000
200 -2.9580 1.00000
201 -2.9499 1.00000
202 -2.9371 1.00000
203 -2.8933 1.00000
204 -2.8847 1.00000
205 -2.8590 1.00000
206 -2.8083 1.00000
207 -2.7852 1.00000
208 -2.7801 1.00000
209 -2.6957 1.00000
210 -2.6878 1.00000
211 -2.6617 1.00000
212 -2.6512 1.00000
213 -2.4696 1.00000
214 -2.4134 1.00000
215 -2.4025 1.00000
216 -2.3788 1.00000
217 -2.3344 1.00000
218 -2.3302 1.00000
219 -2.3243 1.00000
220 -2.3219 1.00000
221 -2.3185 1.00000
222 -2.3110 1.00000
223 -2.2888 1.00000
224 -2.2820 1.00000
225 -2.2771 1.00000
226 -2.2275 1.00000
227 -2.2204 1.00000
228 -2.2168 1.00000
229 -2.2060 1.00000
230 -2.1806 1.00000
231 -2.1795 1.00000
232 -2.1702 1.00000
233 -2.1655 1.00000
234 -2.1594 1.00000
235 -2.1488 1.00000
236 -2.1432 1.00000
237 -2.1341 1.00000
238 -2.1280 1.00000
239 -2.0549 1.00000
240 -2.0457 1.00000
241 -2.0408 1.00000
242 -2.0339 1.00000
243 -2.0305 1.00000
244 -2.0280 1.00000
245 -2.0133 1.00000
246 -1.9851 1.00000
247 -1.9240 1.00000
248 -1.9070 1.00000
249 -1.9055 1.00000
250 -1.8979 1.00000
251 -1.8938 1.00000
252 -1.8883 1.00000
253 -1.8767 1.00000
254 -1.8681 1.00000
255 -1.8476 1.00000
256 -1.8404 1.00000
257 -1.8283 1.00000
258 -1.8128 1.00000
259 -1.7995 1.00000
260 -1.7945 1.00000
261 -1.7889 1.00000
262 -1.5710 1.00000
263 -1.5542 1.00000
264 -1.5119 1.00000
265 -1.4561 1.00000
266 -1.4500 1.00000
267 -1.4434 1.00000
268 -1.4028 1.00000
269 -1.3964 1.00000
270 -1.3908 1.00000
271 -1.3877 1.00000
272 -1.3847 1.00000
273 -1.3605 1.00000
274 -1.2945 1.00000
275 -1.2893 1.00000
276 -1.2677 1.00000
277 -1.1861 1.00000
278 -1.1801 1.00000
279 -1.1746 1.00000
280 -1.1688 1.00000
281 -1.1655 1.00000
282 -1.1650 1.00000
283 -1.1527 1.00000
284 -1.1462 1.00000
285 -1.1172 1.00000
286 -1.0602 1.00000
287 -1.0472 1.00000
288 -1.0319 1.00000
289 -1.0232 1.00000
290 -1.0195 1.00000
291 -1.0170 1.00000
292 -1.0126 1.00000
293 -1.0038 1.00000
294 -0.9999 1.00000
295 -0.9948 1.00000
296 -0.9901 1.00000
297 -0.9722 1.00000
298 -0.9644 1.00000
299 -0.9631 1.00000
300 -0.9546 1.00000
301 -0.9100 1.00000
302 -0.9029 1.00000
303 -0.8715 1.00000
304 -0.7921 1.00000
305 -0.7284 1.00000
306 -0.7256 1.00000
307 -0.7131 1.00000
308 -0.7044 1.00000
309 -0.6993 1.00000
310 -0.6578 1.00000
311 -0.6064 1.00000
312 -0.6029 1.00000
313 -0.5961 1.00000
314 -0.5343 1.00000
315 -0.5272 1.00000
316 -0.5199 1.00000
317 -0.5161 1.00000
318 -0.5131 1.00000
319 -0.4974 1.00000
320 -0.4883 1.00000
321 -0.4817 1.00000
322 -0.4728 1.00000
323 -0.4318 1.00000
324 -0.4240 1.00000
325 -0.4174 1.00000
326 -0.4155 1.00000
327 -0.4089 1.00000
328 -0.4013 1.00000
329 -0.3847 1.00000
330 -0.3781 1.00000
331 -0.3704 1.00000
332 -0.3651 1.00000
333 -0.3636 1.00000
334 -0.3579 1.00001
335 -0.3537 1.00001
336 -0.3497 1.00002
337 -0.3473 1.00003
338 -0.3449 1.00003
339 -0.3404 1.00006
340 -0.3207 1.00048
341 -0.3104 1.00126
342 -0.3056 1.00190
343 -0.1894 0.55225
344 -0.0849 -0.00728
345 -0.0750 -0.00359
346 -0.0722 -0.00290
347 -0.0676 -0.00199
348 -0.0612 -0.00114
349 -0.0424 -0.00018
350 -0.0238 -0.00002
351 -0.0197 -0.00001
352 0.0112 -0.00000
353 0.2508 -0.00000
354 0.2533 -0.00000
355 0.2668 -0.00000
356 0.2702 -0.00000
357 0.2731 -0.00000
358 0.2789 -0.00000
359 0.4788 -0.00000
360 0.4850 -0.00000
361 0.4936 -0.00000
362 0.4965 -0.00000
363 0.5008 -0.00000
364 0.5025 -0.00000
365 0.6065 -0.00000
366 0.6221 -0.00000
367 0.6890 -0.00000
368 1.0289 -0.00000
369 1.0416 -0.00000
370 1.1613 0.00000
371 1.4881 0.00000
372 1.5263 0.00000
373 1.5474 0.00000
374 1.5510 0.00000
375 1.5627 0.00000
376 1.7058 0.00000
377 2.5522 0.00000
378 2.5836 0.00000
379 2.6512 0.00000
380 2.6960 0.00000
381 2.7201 0.00000
382 2.8553 0.00000
383 3.0979 0.00000
384 3.1076 0.00000
385 3.1124 0.00000
386 3.3796 0.00000
387 3.5753 0.00000
388 3.5832 0.00000
389 3.5927 0.00000
390 3.7919 0.00000
391 3.8220 0.00000
392 3.8369 0.00000
393 3.8569 0.00000
394 3.8630 0.00000
395 3.9667 0.00000
396 4.0396 0.00000
397 4.0523 0.00000
398 4.0757 0.00000
399 4.4447 0.00000
400 4.4555 0.00000
401 4.4767 0.00000
402 4.7009 0.00000
403 4.7447 0.00000
404 4.7615 0.00000
405 4.8011 0.00000
406 5.0844 0.00000
407 5.3260 0.00000
408 5.3581 0.00000
409 5.4209 0.00000
410 5.4831 0.00000
411 5.5348 0.00000
412 5.6755 0.00000
413 5.7489 0.00000
414 5.7838 0.00000
415 5.8060 0.00000
416 5.8277 0.00000
417 5.8865 0.00000
418 5.9276 0.00000
419 5.9918 0.00000
420 6.0400 0.00000
421 6.0567 0.00000
422 6.1069 0.00000
423 6.2241 0.00000
424 6.2654 0.00000
425 6.3185 0.00000
426 6.3533 0.00000
427 6.4040 0.00000
428 6.4586 0.00000
429 6.4925 0.00000
430 6.5128 0.00000
431 6.5383 0.00000
432 6.5912 0.00000
433 6.6415 0.00000
434 6.6603 0.00000
435 6.6834 0.00000
436 6.7635 0.00000
437 6.8140 0.00000
438 6.9169 0.00000
439 6.9863 0.00000
440 7.0259 0.00000
441 7.0505 0.00000
442 7.2678 0.00000
443 7.3958 0.00000
444 7.4223 0.00000
445 7.5178 0.00000
446 7.6093 0.00000
447 7.6890 0.00000
448 8.1475 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
-6.688 0.000 0.000 -0.012 0.000 -6.785 0.000 0.000
0.000 -6.572 -0.001 -0.001 -0.011 0.000 -6.672 -0.001
0.000 -0.001 -6.565 0.000 0.001 0.000 -0.001 -6.665
-0.012 -0.001 0.000 -6.575 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 0.000 -6.687 0.000 -0.011 0.001
-6.785 0.000 0.000 -0.012 0.000 -6.866 0.000 0.000
0.000 -6.672 -0.001 -0.000 -0.011 0.000 -6.756 -0.001
0.000 -0.001 -6.665 0.000 0.001 0.000 -0.001 -6.750
-0.012 -0.000 0.000 -6.675 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 0.000 -6.784 0.000 -0.011 0.001
0.000 0.000 -0.035 -0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.052 -0.000 0.001 0.000 0.000 -0.051
0.000 -0.001 -0.000 0.000 0.001 0.000 -0.001 -0.000
0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 -0.000 -0.001 0.000 0.001 0.000 -0.000
0.000 0.000 -0.000 0.000 0.001 0.000 0.001 -0.000
0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.004
0.001 0.000 -0.000 0.000 0.000 0.001 0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.688 0.000 0.000 -0.012 0.000 -6.785 0.000 0.000
0.000 -6.572 -0.001 -0.001 -0.011 0.000 -6.672 -0.001
0.000 -0.001 -6.565 0.000 0.001 0.000 -0.001 -6.665
-0.012 -0.001 0.000 -6.575 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 0.000 -6.687 0.000 -0.011 0.001
-6.785 0.000 0.000 -0.012 0.000 -6.866 0.000 0.000
0.000 -6.672 -0.001 -0.000 -0.011 0.000 -6.756 -0.001
0.000 -0.001 -6.665 0.000 0.001 0.000 -0.001 -6.750
-0.012 -0.000 0.000 -6.675 0.000 -0.012 -0.000 0.000
0.000 -0.011 0.001 0.000 -6.784 0.000 -0.011 0.001
0.000 0.000 -0.035 -0.000 0.000 0.000 0.000 -0.035
0.000 0.000 -0.052 -0.000 0.001 0.000 0.000 -0.051
0.000 -0.001 -0.000 0.000 0.001 0.000 -0.001 -0.000
0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 -0.000 -0.001 0.000 0.001 0.000 -0.000
0.000 0.000 -0.000 0.000 0.001 0.000 0.001 -0.000
0.000 0.000 -0.005 0.000 -0.000 0.000 0.000 -0.004
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
3.185 -0.001 0.002 -0.235 0.001 -2.148 0.000 -0.001 0.050 -0.001 -0.001 0.001 -0.001 -0.000 -0.052 0.000
-0.001 4.061 -0.018 -0.007 -0.234 0.000 -2.264 0.012 0.004 0.058 -0.003 0.001 -0.272 -0.000 -0.001 0.016
0.002 -0.018 4.383 0.006 -0.002 -0.001 0.012 -2.806 -0.004 0.001 0.836 -0.136 -0.001 -0.335 0.000 -0.000
-0.235 -0.007 0.006 4.016 -0.002 0.058 0.004 -0.004 -2.235 0.001 0.001 -0.000 -0.000 -0.001 -0.274 0.000
0.001 -0.234 -0.002 -0.002 3.195 -0.001 0.049 0.001 0.001 -2.155 -0.002 0.001 -0.052 -0.001 -0.000 0.003
-2.148 0.000 -0.001 0.058 -0.001 2.744 -0.000 0.001 0.075 0.000 0.000 -0.000 0.000 0.000 0.051 -0.000
0.000 -2.264 0.012 0.004 0.049 -0.000 2.298 -0.008 -0.003 0.075 0.002 -0.001 0.259 0.000 0.001 -0.018
-0.001 0.012 -2.806 -0.004 0.001 0.001 -0.008 3.004 0.003 -0.001 -0.726 0.095 0.001 0.389 -0.000 -0.000
0.050 0.004 -0.004 -2.235 0.001 0.075 -0.003 0.003 2.279 -0.001 -0.001 -0.000 0.000 0.000 0.260 -0.000
-0.001 0.058 0.001 0.001 -2.155 0.000 0.075 -0.001 -0.001 2.750 0.000 0.000 0.051 0.001 0.000 -0.003
-0.001 -0.003 0.836 0.001 -0.002 0.000 0.002 -0.726 -0.001 0.000 2.332 -0.475 -0.000 0.194 -0.000 0.000
0.001 0.001 -0.136 -0.000 0.001 -0.000 -0.001 0.095 -0.000 0.000 -0.475 0.120 -0.000 -0.070 -0.000 0.000
-0.001 -0.272 -0.001 -0.000 -0.052 0.000 0.259 0.001 0.000 0.051 -0.000 -0.000 0.281 0.000 0.000 -0.015
-0.000 -0.000 -0.335 -0.001 -0.001 0.000 0.000 0.389 0.000 0.001 0.194 -0.070 0.000 0.156 0.000 -0.000
-0.052 -0.001 0.000 -0.274 -0.000 0.051 0.001 -0.000 0.260 0.000 -0.000 -0.000 0.000 0.000 0.281 -0.000
0.000 0.016 -0.000 0.000 0.003 -0.000 -0.018 -0.000 -0.000 -0.003 0.000 0.000 -0.015 -0.000 -0.000 0.001
0.000 0.000 0.008 0.000 0.000 0.000 -0.000 -0.021 -0.000 -0.000 -0.017 0.005 -0.000 -0.009 -0.000 0.000
0.003 0.000 -0.000 0.016 0.000 -0.003 -0.000 -0.000 -0.018 0.000 0.000 0.000 -0.000 -0.000 -0.015 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) -37.89475
E6 (eV) : -20.0461
E8 (eV) : -17.8486
% 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 393377.52748393042.30211************ -292.27380 -196.64091 178.07396
Hartree403642.03542403372.63685************ -237.03693 -141.30779 122.03084
E(xc) -2992.20000 -2992.33066 -3010.59383 -0.23785 -0.31059 0.19264
Local ************************815640.91866 527.25092 337.58277 -290.99883
n-local 307.17746 303.82363 251.63255 -0.24601 0.45358 2.01488
augment 3337.92138 3339.25436 3447.18566 0.17481 -0.47937 -0.61724
Kinetic 9874.30571 9874.87887 10144.25773 4.25217 2.02643 -9.06991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.85469 -39.79900 -26.91464 0.02206 0.01185 -0.00584
-------------------------------------------------------------------------------------
Total -63.51311 -61.08356 -0.52667 1.90537 1.33597 1.62050
in kB -32.90342 -31.64477 -0.27285 0.98709 0.69211 0.83951
external pressure = -21.61 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
-----------------------------------------------------------------------------------------------
-.407E+00 -.362E+00 0.288E+04 0.398E+00 0.358E+00 -.288E+04 0.756E-02 0.450E-02 -.116E+01 -.373E-04 0.148E-04 0.116E-02
-.816E-01 -.211E+00 0.288E+04 0.750E-01 0.225E+00 -.288E+04 0.114E-01 -.469E-02 -.109E+01 -.126E-04 -.892E-04 0.117E-02
0.347E+00 -.497E+00 0.288E+04 -.334E+00 0.487E+00 -.288E+04 -.463E-02 0.152E-01 -.113E+01 0.471E-04 0.465E-04 0.125E-02
0.477E+00 0.106E+00 0.288E+04 -.479E+00 -.812E-01 -.288E+04 0.673E-02 -.154E-01 -.113E+01 0.616E-04 -.542E-04 0.120E-02
-.614E+00 -.185E+00 0.288E+04 0.584E+00 0.164E+00 -.288E+04 0.228E-01 0.204E-01 -.114E+01 -.152E-03 0.587E-04 0.110E-02
-.593E-01 0.105E+01 0.288E+04 0.647E-01 -.984E+00 -.288E+04 -.256E-02 -.497E-01 -.115E+01 -.388E-04 0.166E-04 0.106E-02
0.221E+00 -.435E-01 0.288E+04 -.166E+00 0.195E-01 -.288E+04 -.427E-01 0.253E-01 -.115E+01 0.274E-04 0.465E-04 0.118E-02
-.133E+00 0.114E+00 0.288E+04 0.112E+00 -.105E+00 -.288E+04 0.165E-01 -.123E-04 -.115E+01 -.366E-04 -.122E-03 0.115E-02
-.783E-01 0.317E+00 0.288E+04 0.984E-01 -.298E+00 -.288E+04 -.179E-01 -.974E-02 -.113E+01 -.472E-05 0.851E-05 0.110E-02
-.339E+00 -.455E+00 0.288E+04 0.332E+00 0.436E+00 -.288E+04 0.769E-03 0.242E-01 -.112E+01 -.105E-03 0.892E-04 0.114E-02
-.301E+00 -.962E-02 0.288E+04 0.300E+00 0.111E-01 -.288E+04 -.456E-02 0.345E-02 -.109E+01 -.442E-04 -.599E-04 0.110E-02
0.415E+00 -.394E+00 0.288E+04 -.406E+00 0.412E+00 -.288E+04 -.344E-02 -.131E-01 -.105E+01 0.956E-04 0.908E-04 0.121E-02
0.149E+00 0.682E+00 0.288E+04 -.122E+00 -.678E+00 -.288E+04 -.188E-01 0.347E-02 -.116E+01 0.308E-04 0.141E-04 0.116E-02
0.522E+00 0.542E-02 0.288E+04 -.500E+00 0.996E-02 -.288E+04 -.148E-01 -.133E-01 -.113E+01 0.113E-03 0.224E-04 0.124E-02
0.331E-01 0.306E+00 0.288E+04 -.427E-01 -.292E+00 -.288E+04 0.780E-02 -.107E-01 -.109E+01 0.459E-04 -.919E-04 0.120E-02
-.722E-01 -.181E+00 0.288E+04 0.413E-01 0.181E+00 -.288E+04 0.281E-01 -.502E-02 -.112E+01 0.111E-04 0.919E-05 0.118E-02
-.282E+00 -.106E+01 0.107E+04 0.296E+00 0.107E+01 -.107E+04 -.145E-01 -.201E-01 -.318E+00 -.782E-04 -.659E-04 0.371E-02
-.237E+01 -.112E-01 0.107E+04 0.238E+01 0.251E-01 -.107E+04 -.116E-01 -.260E-01 -.340E+00 -.110E-03 0.331E-04 0.384E-02
-.194E+01 -.227E+01 0.107E+04 0.192E+01 0.231E+01 -.107E+04 0.144E-01 -.270E-01 -.318E+00 -.136E-03 -.342E-04 0.379E-02
0.135E+01 0.241E+00 0.107E+04 -.131E+01 -.224E+00 -.107E+04 -.145E-01 -.170E-01 -.304E+00 -.479E-04 0.427E-04 0.385E-02
0.106E+00 0.607E+00 0.107E+04 -.113E+00 -.593E+00 -.107E+04 0.400E-02 -.186E-01 -.286E+00 -.993E-04 0.135E-04 0.377E-02
0.162E+01 0.222E+01 0.107E+04 -.160E+01 -.220E+01 -.107E+04 -.418E-02 -.172E-01 -.303E+00 0.891E-04 -.690E-04 0.393E-02
0.148E+00 -.147E+01 0.107E+04 -.142E+00 0.150E+01 -.107E+04 0.209E-03 -.205E-01 -.308E+00 0.871E-05 -.156E-03 0.390E-02
-.767E+00 0.133E+01 0.107E+04 0.802E+00 -.135E+01 -.107E+04 -.285E-01 -.148E-02 -.315E+00 -.376E-04 -.207E-05 0.389E-02
-.106E+01 -.352E+00 0.108E+04 0.100E+01 0.400E+00 -.108E+04 0.194E-01 -.348E-01 -.317E+00 -.353E-05 0.322E-04 0.388E-02
0.339E+00 -.388E+01 0.107E+04 -.336E+00 0.388E+01 -.107E+04 -.347E-01 -.293E-01 -.239E+00 0.948E-04 0.661E-05 0.392E-02
0.223E+01 0.894E+00 0.107E+04 -.225E+01 -.898E+00 -.107E+04 0.758E-02 0.990E-02 -.230E+00 0.162E-03 0.154E-04 0.393E-02
0.200E+01 -.272E+01 0.107E+04 -.199E+01 0.271E+01 -.107E+04 0.909E-02 -.207E-01 -.242E+00 0.121E-03 -.142E-04 0.383E-02
-.182E+01 0.259E+01 0.107E+04 0.181E+01 -.257E+01 -.107E+04 -.198E-02 -.143E-01 -.343E+00 -.650E-04 0.170E-03 0.386E-02
0.521E-01 0.151E+01 0.107E+04 -.604E-01 -.153E+01 -.107E+04 -.750E-03 -.177E-02 -.339E+00 -.365E-04 0.310E-04 0.372E-02
0.998E+00 0.367E+01 0.107E+04 -.104E+01 -.365E+01 -.107E+04 0.248E-01 -.175E-01 -.299E+00 0.136E-04 0.119E-03 0.389E-02
-.234E+00 0.197E+00 0.107E+04 0.249E+00 -.293E+00 -.107E+04 -.123E-01 0.385E-01 -.347E+00 0.128E-03 -.120E-03 0.385E-02
0.135E+02 0.175E+02 -.750E+03 -.134E+02 -.174E+02 0.750E+03 -.529E-01 -.796E-01 0.343E+00 0.843E-04 0.172E-04 0.371E-02
0.181E+02 -.165E+01 -.752E+03 -.180E+02 0.169E+01 0.752E+03 -.159E+00 -.581E-01 0.236E+00 0.129E-03 0.140E-04 0.378E-02
0.679E+01 0.877E+01 -.763E+03 -.681E+01 -.874E+01 0.763E+03 -.334E-02 -.367E-01 0.515E+00 -.601E-04 -.670E-04 0.386E-02
-.157E+01 -.297E+01 -.760E+03 0.156E+01 0.291E+01 0.760E+03 0.351E-02 0.597E-01 0.520E+00 -.101E-03 -.141E-03 0.379E-02
0.484E+01 0.140E+02 -.763E+03 -.481E+01 -.140E+02 0.763E+03 -.212E-01 -.143E-01 0.464E+00 -.641E-04 0.185E-03 0.372E-02
-.545E+01 -.775E+01 -.769E+03 0.542E+01 0.773E+01 0.769E+03 0.265E-01 0.961E-02 0.484E+00 -.156E-03 -.405E-04 0.370E-02
0.257E+01 0.333E+01 -.771E+03 -.258E+01 -.333E+01 0.770E+03 0.139E-01 0.350E-02 0.488E+00 -.129E-03 -.889E-05 0.373E-02
0.715E+01 -.457E+01 -.764E+03 -.711E+01 0.458E+01 0.764E+03 -.300E-01 -.150E-02 0.450E+00 0.103E-03 -.700E-04 0.378E-02
-.167E+02 -.784E+01 -.741E+03 0.167E+02 0.778E+01 0.741E+03 0.600E-01 0.413E-01 0.511E+00 -.382E-04 -.121E-03 0.366E-02
-.682E+01 0.157E+02 -.737E+03 0.685E+01 -.156E+02 0.737E+03 0.339E-02 -.820E-01 0.536E+00 0.238E-04 0.110E-03 0.373E-02
0.338E+00 -.712E+01 -.738E+03 -.496E+00 0.724E+01 0.738E+03 0.143E+00 -.962E-01 0.171E+00 0.108E-04 0.459E-04 0.365E-02
-.131E+02 0.629E+01 -.760E+03 0.130E+02 -.628E+01 0.760E+03 0.257E-01 0.147E-01 0.477E+00 -.475E-04 0.180E-04 0.393E-02
-.669E+01 -.188E+02 -.753E+03 0.666E+01 0.187E+02 0.753E+03 0.379E-01 0.659E-01 0.464E+00 -.169E-03 0.622E-04 0.368E-02
-.414E+01 -.288E+01 -.768E+03 0.409E+01 0.289E+01 0.768E+03 0.517E-01 0.849E-03 0.517E+00 0.175E-04 -.965E-04 0.395E-02
0.491E+01 -.195E+02 -.763E+03 -.488E+01 0.191E+02 0.764E+03 -.146E-01 0.296E+00 0.163E+00 0.220E-03 -.227E-04 0.383E-02
-.336E+01 0.755E+01 -.759E+03 0.340E+01 -.751E+01 0.758E+03 -.387E-01 -.433E-01 0.552E+00 0.176E-03 0.120E-03 0.391E-02
0.283E+02 0.654E+02 -.243E+04 -.280E+02 -.658E+02 0.243E+04 -.339E+00 0.377E+00 0.121E+01 0.115E-04 -.137E-04 0.112E-02
0.349E+02 0.600E+02 -.260E+04 -.349E+02 -.601E+02 0.260E+04 0.130E-01 0.121E+00 0.104E+01 -.338E-04 0.109E-03 0.105E-02
0.778E+02 0.553E+02 -.254E+04 -.781E+02 -.560E+02 0.254E+04 0.309E+00 0.540E+00 0.136E+01 0.479E-05 0.158E-05 0.113E-02
-.275E+01 0.817E+02 -.256E+04 0.275E+01 -.817E+02 0.256E+04 -.131E-01 0.372E-01 0.749E+00 0.166E-03 0.148E-03 0.114E-02
0.352E+02 -.774E+02 -.242E+04 -.349E+02 0.778E+02 0.242E+04 -.382E+00 -.621E+00 0.195E+01 0.428E-04 0.844E-04 0.999E-03
0.191E+02 -.261E+02 -.260E+04 -.193E+02 0.264E+02 0.260E+04 0.153E+00 -.305E+00 0.100E+01 0.248E-03 0.467E-04 0.108E-02
0.538E+02 -.184E+02 -.258E+04 -.544E+02 0.185E+02 0.258E+04 0.579E+00 -.591E-01 0.136E+01 0.241E-04 -.840E-04 0.113E-02
0.844E+01 0.589E+01 -.263E+04 -.848E+01 -.587E+01 0.263E+04 0.435E-01 -.116E-01 0.975E+00 0.258E-04 -.162E-04 0.110E-02
0.613E+01 0.101E+02 -.263E+04 -.613E+01 -.102E+02 0.263E+04 0.126E-01 0.597E-01 0.982E+00 -.211E-03 -.422E-04 0.995E-03
-.218E+02 0.133E+02 -.261E+04 0.218E+02 -.133E+02 0.261E+04 0.664E-01 0.263E-01 0.996E+00 -.159E-03 -.130E-03 0.110E-02
-.381E+02 0.246E+02 -.261E+04 0.381E+02 -.246E+02 0.261E+04 -.306E-01 0.392E-02 0.927E+00 0.779E-04 0.533E-04 0.106E-02
-.883E+02 0.249E+02 -.249E+04 0.882E+02 -.251E+02 0.249E+04 0.574E-01 0.172E+00 0.230E+00 0.142E-03 -.156E-03 0.111E-02
-.200E+02 -.399E+02 -.262E+04 0.199E+02 0.399E+02 0.262E+04 0.195E-01 0.482E-01 0.977E+00 -.177E-03 0.481E-04 0.988E-03
-.424E+02 -.876E+02 -.246E+04 0.429E+02 0.874E+02 0.246E+04 -.492E+00 0.184E+00 -.188E+00 -.837E-04 0.200E-04 0.108E-02
-.812E+01 -.676E+02 -.259E+04 0.831E+01 0.678E+02 0.259E+04 -.192E+00 -.214E+00 0.909E+00 -.985E-04 0.993E-04 0.960E-03
-.547E+02 -.360E+02 -.259E+04 0.547E+02 0.360E+02 0.259E+04 -.907E-02 -.180E-02 0.971E+00 0.243E-04 -.179E-03 0.112E-02
-.122E+02 0.336E+02 -.232E+03 0.120E+02 -.343E+02 0.227E+03 0.644E+00 0.642E+00 0.620E+01 -.526E-05 0.244E-04 -.111E-03
-.198E+02 -.244E+02 -.235E+03 0.199E+02 0.244E+02 0.230E+03 -.193E+00 -.149E+00 0.574E+01 -.687E-05 -.286E-04 -.902E-04
0.109E+01 0.252E+02 -.308E+03 0.147E+01 -.287E+02 0.309E+03 -.333E+01 0.387E+01 -.142E+01 0.251E-04 -.102E-04 -.135E-03
-.229E+02 -.907E+02 -.339E+03 0.270E+02 0.985E+02 0.342E+03 -.410E+01 -.701E+01 -.274E+01 0.137E-04 -.470E-04 -.169E-03
-.158E+03 -.282E+03 -.176E+04 0.174E+03 0.317E+03 0.177E+04 -.146E+02 -.336E+02 -.141E+02 -.561E-04 -.243E-03 -.885E-03
0.190E+03 -.648E+02 -.188E+04 -.230E+03 0.520E+02 0.187E+04 0.404E+02 0.126E+02 0.901E+01 0.184E-03 -.123E-03 -.869E-03
-.217E+03 0.225E+03 -.176E+04 0.246E+03 -.244E+03 0.178E+04 -.301E+02 0.192E+02 -.220E+02 -.122E-03 0.185E-03 -.940E-03
0.256E+03 0.131E+03 -.175E+04 -.298E+03 -.141E+03 0.173E+04 0.404E+02 0.743E+01 0.147E+02 0.181E-03 0.196E-04 -.887E-03
-.393E+02 0.552E+02 -.194E+04 0.354E+02 -.535E+02 0.196E+04 0.535E+01 -.139E+01 -.160E+02 0.828E-05 -.131E-04 -.100E-02
-----------------------------------------------------------------------------------------------
-.343E+02 -.187E+01 0.209E+02 0.227E-12 -.313E-12 0.118E-10 0.343E+02 0.187E+01 -.211E+02 0.228E-03 -.240E-03 0.153E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.95616 6.34393 0.06982 -0.001582 0.000669 -0.142796
9.57046 8.74473 0.06979 0.004740 0.009535 -0.141583
8.18495 6.34401 0.07114 0.008807 0.005024 -0.108430
6.79898 8.74488 0.07109 0.004879 0.009322 -0.108696
12.34154 3.94327 0.06975 -0.006691 -0.000849 -0.141533
10.95632 1.54378 0.06934 0.002818 0.014000 -0.147951
9.57109 3.94339 0.06991 0.011945 0.001363 -0.136889
2.64072 1.54323 0.06921 -0.004386 0.009585 -0.160115
15.11372 8.74484 0.07101 0.002090 0.009620 -0.106865
13.72740 6.34394 0.07086 -0.006758 0.004991 -0.119786
12.34171 8.74434 0.07081 -0.005143 0.004906 -0.121279
5.41292 6.34414 0.07014 0.004750 0.004736 -0.125538
8.18487 1.54324 0.06983 0.008413 0.007175 -0.138563
6.79911 3.94333 0.07122 0.008149 0.001985 -0.103452
5.41253 1.54305 0.07095 -0.001786 0.002260 -0.117365
4.02646 3.94306 0.07090 -0.002861 -0.004970 -0.117870
12.34196 7.14393 2.34897 0.000001 -0.003644 0.071827
10.95613 4.74296 2.34891 -0.001503 -0.012047 0.070797
9.56999 7.14513 2.34829 -0.010162 0.014074 0.068883
13.72998 4.74396 2.34921 0.022087 0.000249 0.059556
10.95586 9.54392 2.34951 -0.003422 -0.004872 0.085593
4.02829 2.34352 2.34965 0.016260 -0.001002 0.077273
8.18497 9.54408 2.34758 0.005982 0.002409 0.041468
12.34257 2.34269 2.34778 0.007204 -0.014087 0.056230
8.18177 4.74441 2.35158 -0.036951 0.013520 0.119900
6.79663 7.14149 2.35266 -0.031844 -0.031530 0.145420
5.41232 4.74421 2.35320 -0.005176 0.005462 0.133026
15.11512 7.14167 2.35178 0.023603 -0.028016 0.122592
9.56979 2.34326 2.34931 -0.006006 -0.002229 0.073217
13.72719 9.54334 2.34896 -0.009153 -0.018124 0.073432
6.79714 2.34348 2.34994 -0.020135 0.001033 0.090876
16.49972 9.54125 2.35081 0.002591 -0.057613 0.114504
5.41656 3.13852 4.61314 -0.007099 -0.011154 0.012594
4.02931 5.53775 4.61348 -0.048539 -0.021075 -0.035610
2.63973 3.13685 4.59736 -0.029138 -0.005642 0.017053
12.33848 5.53183 4.59635 -0.008611 -0.003835 0.041355
6.79966 0.73767 4.60052 0.009372 0.008024 0.051336
10.95285 7.93453 4.60060 -0.000987 -0.008929 0.048703
4.02377 0.73632 4.59876 -0.001436 -0.000048 0.046967
13.72481 7.93860 4.59966 0.006372 0.009094 0.061937
9.56761 5.53263 4.60077 0.005195 -0.018742 0.069431
8.18276 3.14117 4.60484 0.033775 -0.007797 0.053317
6.79199 5.53877 4.62392 -0.015460 0.023568 0.082850
10.95320 3.13388 4.60250 -0.015319 0.020233 0.089919
8.18214 7.93692 4.59988 0.011422 0.012326 0.063524
1.24999 0.73618 4.59711 0.000590 0.000708 0.046158
5.41166 7.92633 4.61947 0.012212 -0.082691 0.202747
9.57065 0.73967 4.59583 -0.001931 -0.003444 0.055929
6.81093 3.91061 6.92014 -0.028387 -0.041399 -0.110643
5.40822 1.51657 6.90116 0.015954 0.046208 0.005065
4.00995 3.90720 6.89357 -0.011058 -0.096090 -0.166759
8.18191 1.52263 6.90848 -0.014740 0.034122 0.025618
5.39846 6.33005 6.93979 -0.068264 -0.212467 0.087613
15.09915 8.74571 6.89407 0.008895 -0.001058 0.010368
13.69878 6.33294 6.88743 -0.024419 -0.010227 -0.070761
12.33276 8.72996 6.90306 0.003629 0.013835 -0.019086
2.63554 1.52229 6.90066 0.013715 0.020949 -0.000324
12.33343 3.92386 6.90166 -0.001466 -0.001050 0.004622
10.95477 1.52679 6.90656 -0.015831 0.013045 -0.020027
9.57351 3.92246 6.92510 -0.041960 0.006617 0.036130
9.56747 8.72638 6.90352 -0.006382 0.000330 -0.023652
8.20352 6.33183 6.90809 -0.057357 -0.080399 0.125397
6.80648 8.73902 6.90095 -0.013153 -0.007969 0.012235
10.95241 6.32656 6.90637 -0.008648 -0.009276 -0.020429
8.79721 3.24198 9.21099 0.409632 -0.077668 0.992166
8.35650 5.60752 9.04098 -0.061758 -0.084032 0.861519
5.70496 5.15449 9.43481 -0.772739 0.341404 -0.250429
5.49374 6.67630 9.43973 -0.000547 0.823077 0.394424
8.35056 5.62269 10.09019 0.989707 1.947030 -0.653216
5.01924 5.89434 9.12769 0.595957 -0.199236 -0.298928
8.92835 3.31163 10.24093 -1.145707 -0.637743 -1.149089
6.49457 4.24363 10.16751 -1.167468 -1.966523 -0.124364
7.80298 4.34877 10.80620 1.471215 0.324987 0.078455
-----------------------------------------------------------------------------------
total drift: 0.000086 -0.000322 0.000014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2549267842 eV
energy without entropy= -455.2549234494 energy(sigma->0) = -455.25492567
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.376 0.216 7.203 7.795
2 0.376 0.216 7.203 7.795
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.203 7.795
5 0.376 0.216 7.205 7.796
6 0.376 0.215 7.206 7.797
7 0.376 0.215 7.205 7.796
8 0.375 0.216 7.204 7.795
9 0.376 0.216 7.203 7.795
10 0.376 0.216 7.204 7.795
11 0.376 0.216 7.203 7.795
12 0.377 0.215 7.204 7.795
13 0.376 0.216 7.203 7.795
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.203 7.795
16 0.376 0.216 7.203 7.795
17 0.367 0.276 7.198 7.840
18 0.367 0.276 7.197 7.839
19 0.367 0.275 7.199 7.841
20 0.366 0.275 7.201 7.842
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.840
23 0.366 0.276 7.200 7.842
24 0.367 0.276 7.197 7.839
25 0.366 0.274 7.201 7.841
26 0.366 0.275 7.198 7.838
27 0.366 0.275 7.199 7.839
28 0.366 0.275 7.198 7.839
29 0.367 0.276 7.196 7.838
30 0.367 0.276 7.198 7.841
31 0.366 0.275 7.198 7.840
32 0.366 0.275 7.201 7.842
33 0.365 0.273 7.198 7.835
34 0.365 0.273 7.200 7.838
35 0.366 0.273 7.198 7.837
36 0.366 0.274 7.197 7.837
37 0.365 0.273 7.198 7.836
38 0.365 0.272 7.198 7.836
39 0.365 0.273 7.198 7.836
40 0.366 0.274 7.198 7.837
41 0.365 0.272 7.200 7.838
42 0.365 0.272 7.198 7.836
43 0.365 0.273 7.197 7.835
44 0.365 0.273 7.200 7.839
45 0.366 0.272 7.202 7.840
46 0.366 0.273 7.198 7.837
47 0.366 0.275 7.191 7.832
48 0.366 0.273 7.199 7.838
49 0.370 0.212 7.218 7.800
50 0.376 0.215 7.202 7.793
51 0.372 0.209 7.217 7.799
52 0.376 0.218 7.202 7.796
53 0.358 0.239 7.166 7.763
54 0.375 0.214 7.208 7.797
55 0.373 0.211 7.212 7.796
56 0.376 0.215 7.201 7.793
57 0.376 0.216 7.201 7.792
58 0.376 0.215 7.202 7.793
59 0.376 0.215 7.202 7.792
60 0.378 0.220 7.208 7.806
61 0.376 0.216 7.200 7.793
62 0.381 0.222 7.214 7.817
63 0.375 0.214 7.207 7.796
64 0.376 0.216 7.201 7.793
65 1.082 0.571 0.298 1.951
66 1.068 0.586 0.291 1.945
67 1.108 0.805 0.337 2.249
68 1.193 0.655 0.366 2.214
69 0.149 0.640 0.000 0.789
70 0.149 0.635 0.000 0.784
71 0.152 0.628 0.000 0.780
72 0.151 0.638 0.000 0.789
73 0.514 0.680 0.109 1.303
--------------------------------------------------
tot 29.28 21.53 462.27 513.07
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): 5690.214
User time (sec): 4439.247
System time (sec): 1250.968
Elapsed time (sec): 5693.010
Maximum memory used (kb): 214188.
Average memory used (kb): N/A
Minor page faults: 548636
Major page faults: 7
Voluntary context switches: 2938