./iterations/neb0_image01_iter23_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 2024.09.19 05:17:44
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 0.664 0.665 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.414 0.915 1.000- 1 2.77 3 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 26 2.80 25 2.80
19 2.80
4 0.164 0.915 1.000- 12 2.77 6 2.77 2 2.77 8 2.77 3 2.77 9 2.77 32 2.80 23 2.80
26 2.81
5 0.914 0.415 0.000- 8 2.77 6 2.77 16 2.77 7 2.77 10 2.77 1 2.77 18 2.80 24 2.80
20 2.81
6 0.914 0.165 1.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 32 2.80 29 2.80
24 2.82
7 0.664 0.415 1.000- 6 2.77 14 2.77 5 2.77 13 2.77 1 2.77 3 2.77 18 2.80 25 2.80
29 2.80
8 0.164 0.165 1.000- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.914 0.915 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.80 30 2.80
28 2.81
10 0.914 0.665 1.000- 11 2.77 1 2.77 9 2.77 16 2.77 5 2.77 12 2.77 28 2.80 17 2.80
20 2.81
11 0.664 0.915 1.000- 10 2.77 15 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.80 30 2.80
17 2.80
12 0.164 0.665 1.000- 4 2.77 3 2.77 9 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.81
13 0.665 0.165 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.81
14 0.414 0.415 1.000- 7 2.77 15 2.77 13 2.77 12 2.77 16 2.77 3 2.77 25 2.80 31 2.80
27 2.80
15 0.414 0.165 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.80 21 2.80
22 2.81
16 0.164 0.415 1.000- 8 2.77 5 2.77 15 2.77 14 2.77 10 2.77 12 2.77 27 2.80 20 2.81
22 2.81
17 0.748 0.748 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.78 10 2.80 1 2.80 11 2.80
18 0.748 0.498 0.079- 36 2.76 41 2.77 44 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
20 2.77 5 2.80 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 26 2.77 25 2.77 17 2.77 21 2.77 18 2.77
23 2.77 3 2.80 1 2.80 2 2.81
20 0.998 0.498 0.079- 36 2.76 24 2.76 34 2.76 22 2.76 27 2.76 28 2.77 18 2.77 17 2.77
35 2.78 16 2.81 5 2.81 10 2.81
21 0.498 0.998 0.079- 39 2.76 37 2.77 38 2.77 23 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.248 0.249 0.079- 24 2.76 33 2.76 20 2.76 27 2.76 39 2.77 31 2.77 23 2.77 21 2.78
35 2.78 16 2.81 8 2.81 15 2.81
23 0.248 0.999 0.079- 46 2.77 39 2.77 21 2.77 24 2.77 45 2.77 32 2.77 19 2.77 22 2.77
26 2.77 8 2.80 2 2.80 4 2.80
24 0.999 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.80 5 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 41 2.77 26 2.77 19 2.77 31 2.77 29 2.77 18 2.77
27 2.77 14 2.80 3 2.80 7 2.80
26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 28 2.77 32 2.77 23 2.77
27 2.77 12 2.80 3 2.80 4 2.81
27 0.248 0.498 0.079- 43 2.76 34 2.76 22 2.76 20 2.76 31 2.77 28 2.77 33 2.77 25 2.77
26 2.77 16 2.80 14 2.80 12 2.81
28 0.998 0.748 0.079- 47 2.76 40 2.76 27 2.77 20 2.77 34 2.77 17 2.77 26 2.77 30 2.78
32 2.78 12 2.80 10 2.80 9 2.81
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 31 2.78
24 2.78 6 2.80 13 2.80 7 2.80
30 0.748 0.998 0.079- 40 2.76 37 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.497 0.249 0.079- 42 2.76 22 2.77 27 2.77 37 2.77 21 2.77 33 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 0.998 0.999 0.079- 47 2.76 46 2.76 48 2.77 29 2.77 23 2.77 26 2.77 30 2.77 28 2.78
24 2.78 9 2.80 6 2.80 4 2.80
33 0.331 0.331 0.157- 35 2.75 49 2.75 22 2.76 34 2.77 27 2.77 31 2.77 39 2.77 37 2.78
43 2.78 42 2.78 50 2.80 51 2.83
34 0.082 0.581 0.157- 35 2.76 20 2.76 27 2.76 33 2.77 28 2.77 40 2.77 47 2.77 43 2.78
36 2.78 53 2.78 55 2.79 51 2.83
35 0.083 0.332 0.158- 33 2.75 34 2.76 39 2.77 36 2.77 22 2.78 58 2.78 57 2.78 20 2.78
46 2.79 44 2.79 24 2.79 51 2.80
36 0.831 0.581 0.157- 20 2.76 18 2.76 17 2.77 44 2.77 41 2.77 38 2.77 35 2.77 34 2.78
40 2.78 55 2.78 64 2.80 58 2.80
37 0.582 0.081 0.157- 30 2.76 42 2.77 31 2.77 21 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.80 52 2.80
38 0.582 0.831 0.157- 19 2.76 17 2.76 21 2.77 39 2.77 36 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.79 61 2.79 64 2.80
39 0.332 0.081 0.157- 21 2.76 22 2.77 23 2.77 45 2.77 38 2.77 46 2.77 35 2.77 33 2.77
37 2.78 50 2.79 57 2.79 61 2.80
40 0.831 0.832 0.156- 28 2.76 30 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 43 2.77 25 2.77 18 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.79 60 2.80 62 2.80
42 0.582 0.331 0.156- 49 2.75 29 2.75 31 2.76 37 2.77 48 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.332 0.582 0.157- 25 2.76 27 2.76 26 2.76 49 2.76 41 2.77 45 2.77 34 2.78 53 2.78
42 2.78 33 2.78 47 2.78 62 2.82
44 0.832 0.331 0.157- 24 2.75 29 2.76 46 2.77 18 2.77 36 2.77 48 2.77 42 2.77 41 2.77
35 2.79 58 2.79 60 2.80 59 2.80
45 0.331 0.831 0.157- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.79 61 2.79 62 2.82
46 0.081 0.081 0.157- 24 2.76 32 2.76 44 2.77 23 2.77 47 2.77 48 2.77 39 2.77 45 2.77
35 2.79 57 2.79 59 2.80 63 2.80
47 0.081 0.832 0.156- 26 2.76 32 2.76 28 2.76 48 2.77 40 2.77 46 2.77 45 2.77 53 2.77
34 2.77 43 2.78 54 2.80 63 2.80
48 0.831 0.081 0.157- 42 2.77 47 2.77 30 2.77 32 2.77 40 2.77 37 2.77 44 2.77 29 2.77
46 2.77 59 2.79 52 2.80 54 2.80
49 0.417 0.413 0.234- 66 2.72 42 2.75 33 2.75 65 2.76 60 2.76 43 2.76 52 2.77 62 2.78
50 2.79 51 2.79 53 2.80
50 0.416 0.162 0.235- 56 2.76 61 2.77 52 2.77 57 2.78 37 2.79 49 2.79 39 2.79 33 2.80
51 2.80
51 0.164 0.416 0.237- 55 2.78 58 2.79 49 2.79 53 2.79 35 2.80 57 2.80 50 2.80 34 2.83
33 2.83
52 0.666 0.163 0.236- 54 2.76 49 2.77 59 2.77 56 2.77 50 2.77 60 2.78 48 2.80 37 2.80
42 2.82
53 0.165 0.667 0.235- 63 2.74 54 2.76 62 2.76 47 2.77 43 2.78 34 2.78 51 2.79 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 40 2.80
47 2.80
55 0.913 0.666 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.78 40 2.79 58 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.76 52 2.77 54 2.77 61 2.77 64 2.77 38 2.79 40 2.80
37 2.80
57 0.166 0.162 0.236- 63 2.76 61 2.77 59 2.77 50 2.78 35 2.78 46 2.79 58 2.79 39 2.79
51 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.77 59 2.77 35 2.78 51 2.79 55 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 52 2.77 58 2.77 54 2.77 57 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.80
60 0.666 0.414 0.236- 58 2.75 49 2.76 64 2.77 59 2.77 62 2.77 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.913 0.236- 62 2.76 64 2.76 50 2.77 57 2.77 63 2.77 56 2.77 45 2.79 38 2.79
39 2.80
62 0.416 0.664 0.236- 66 2.74 64 2.76 61 2.76 53 2.76 63 2.77 60 2.77 49 2.78 41 2.80
45 2.82 43 2.82
63 0.165 0.914 0.236- 53 2.74 57 2.76 61 2.77 62 2.77 59 2.77 54 2.77 45 2.79 47 2.80
46 2.80
64 0.665 0.664 0.236- 62 2.76 55 2.76 61 2.76 58 2.77 60 2.77 56 2.77 41 2.79 36 2.80
38 2.80
65 0.501 0.370 0.324- 69 0.97 66 1.56 67 2.38 49 2.76
66 0.419 0.530 0.316- 69 1.05 65 1.56 67 2.34 49 2.72 62 2.74
67 0.257 0.455 0.322- 70 1.02 68 1.59 69 1.59 66 2.34 65 2.38
68 0.094 0.562 0.321- 70 0.99 67 1.59
69 0.404 0.446 0.324- 65 0.97 66 1.05 67 1.59
70 0.162 0.463 0.317- 68 0.99 67 1.02
71 0.562 0.452 0.399-
72 0.306 0.575 0.411-
73 0.429 0.442 0.411-
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664204760 0.665286890 0.999905340
0.414429670 0.915031760 0.999843750
0.414393520 0.665278080 0.999944990
0.164331920 0.915238110 0.999756600
0.914420650 0.415051270 0.000004150
0.914306260 0.165184680 0.999818690
0.664425730 0.415097400 0.999792260
0.164253580 0.165280750 0.999983760
0.914256620 0.915330250 0.999858020
0.914220940 0.665277080 0.999958910
0.664344270 0.915175780 0.999816520
0.164357420 0.665264990 0.999990130
0.664531580 0.165066670 0.999833590
0.414439370 0.415138050 0.999981710
0.414427560 0.165072120 0.999979140
0.164320270 0.415144220 0.999902350
0.747855400 0.748131820 0.079009830
0.747952250 0.498353700 0.078955700
0.497824810 0.748308900 0.079190610
0.998338890 0.498033940 0.079369700
0.497633760 0.998348620 0.078993250
0.247521290 0.248905150 0.079403290
0.247884670 0.998544300 0.078886590
0.998507060 0.248971610 0.079382990
0.497701460 0.498438850 0.078984280
0.247895480 0.748321930 0.079042520
0.247624920 0.498163010 0.079209640
0.998046870 0.747790400 0.078985070
0.747980660 0.248345860 0.079019610
0.747731950 0.998492140 0.078999580
0.497050060 0.248673150 0.079058440
0.997861080 0.998536970 0.078924070
0.330654980 0.331464930 0.157055210
0.081511200 0.581336160 0.156892460
0.082643570 0.332049650 0.157962670
0.831257460 0.581060320 0.156680940
0.581616160 0.081442440 0.156609280
0.581599590 0.831280700 0.156619980
0.331558180 0.080854520 0.156695540
0.831476390 0.831606630 0.156418550
0.581559460 0.580823850 0.156785330
0.581980320 0.330656020 0.156354260
0.331724610 0.581508850 0.156536750
0.831875550 0.330959950 0.156553780
0.331209820 0.831278420 0.156646830
0.081261630 0.081490480 0.156539050
0.080869290 0.831902820 0.156306610
0.831480240 0.081339810 0.156757640
0.416986020 0.413298970 0.233729900
0.416398610 0.162153030 0.235477150
0.164069730 0.415558560 0.237413690
0.665848640 0.163382800 0.235978660
0.165092690 0.666927680 0.234651680
0.914982890 0.914265360 0.235668060
0.913045560 0.665646270 0.235043170
0.665245490 0.913851390 0.235565930
0.165529580 0.162247340 0.235618320
0.913678470 0.413965910 0.235625390
0.915124450 0.163761380 0.235657060
0.665825240 0.413880990 0.235786660
0.415458350 0.913208090 0.235596650
0.415785330 0.664157470 0.236264540
0.165410080 0.913780340 0.235554160
0.664713340 0.663874200 0.235678410
0.500634680 0.369629870 0.324496610
0.419013720 0.529983760 0.315827110
0.256541040 0.455320540 0.322312870
0.093719620 0.562259230 0.320710080
0.404456210 0.445920430 0.324352800
0.162118930 0.462625300 0.316691860
0.562130630 0.451804580 0.399091890
0.305873490 0.574769310 0.410771100
0.429128230 0.441712600 0.411017650
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)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 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)
0.66420476 0.66528689 0.99990534
0.41442967 0.91503176 0.99984375
0.41439352 0.66527808 0.99994499
0.16433192 0.91523811 0.99975660
0.91442065 0.41505127 0.00000415
0.91430626 0.16518468 0.99981869
0.66442573 0.41509740 0.99979226
0.16425358 0.16528075 0.99998376
0.91425662 0.91533025 0.99985802
0.91422094 0.66527708 0.99995891
0.66434427 0.91517578 0.99981652
0.16435742 0.66526499 0.99999013
0.66453158 0.16506667 0.99983359
0.41443937 0.41513805 0.99998171
0.41442756 0.16507212 0.99997914
0.16432027 0.41514422 0.99990235
0.74785540 0.74813182 0.07900983
0.74795225 0.49835370 0.07895570
0.49782481 0.74830890 0.07919061
0.99833889 0.49803394 0.07936970
0.49763376 0.99834862 0.07899325
0.24752129 0.24890515 0.07940329
0.24788467 0.99854430 0.07888659
0.99850706 0.24897161 0.07938299
0.49770146 0.49843885 0.07898428
0.24789548 0.74832193 0.07904252
0.24762492 0.49816301 0.07920964
0.99804687 0.74779040 0.07898507
0.74798066 0.24834586 0.07901961
0.74773195 0.99849214 0.07899958
0.49705006 0.24867315 0.07905844
0.99786108 0.99853697 0.07892407
0.33065498 0.33146493 0.15705521
0.08151120 0.58133616 0.15689246
0.08264357 0.33204965 0.15796267
0.83125746 0.58106032 0.15668094
0.58161616 0.08144244 0.15660928
0.58159959 0.83128070 0.15661998
0.33155818 0.08085452 0.15669554
0.83147639 0.83160663 0.15641855
0.58155946 0.58082385 0.15678533
0.58198032 0.33065602 0.15635426
0.33172461 0.58150885 0.15653675
0.83187555 0.33095995 0.15655378
0.33120982 0.83127842 0.15664683
0.08126163 0.08149048 0.15653905
0.08086929 0.83190282 0.15630661
0.83148024 0.08133981 0.15675764
0.41698602 0.41329897 0.23372990
0.41639861 0.16215303 0.23547715
0.16406973 0.41555856 0.23741369
0.66584864 0.16338280 0.23597866
0.16509269 0.66692768 0.23465168
0.91498289 0.91426536 0.23566806
0.91304556 0.66564627 0.23504317
0.66524549 0.91385139 0.23556593
0.16552958 0.16224734 0.23561832
0.91367847 0.41396591 0.23562539
0.91512445 0.16376138 0.23565706
0.66582524 0.41388099 0.23578666
0.41545835 0.91320809 0.23559665
0.41578533 0.66415747 0.23626454
0.16541008 0.91378034 0.23555416
0.66471334 0.66387420 0.23567841
0.50063468 0.36962987 0.32449661
0.41901372 0.52998376 0.31582711
0.25654104 0.45532054 0.32231287
0.09371962 0.56225923 0.32071008
0.40445621 0.44592043 0.32435280
0.16211893 0.46262530 0.31669186
0.56213063 0.45180458 0.39909189
0.30587349 0.57476931 0.41077110
0.42912823 0.44171260 0.41101765
position of ions in cartesian coordinates (Angst):
11.05195593 6.38777656 29.04966063
9.66717269 8.78571112 29.04787129
8.28227494 6.38769197 29.05081256
6.89550793 8.78769239 29.04533937
12.43890581 3.98513004 0.00012057
11.05251471 1.58602678 29.04714324
9.66749294 3.98557296 29.04637538
2.73728848 1.58694920 29.05193892
15.21035859 8.78857708 29.04828587
13.82380584 6.38768237 29.05121697
12.43874915 8.78709393 29.04708019
5.51007723 6.38756628 29.05212398
8.28263372 1.58489371 29.04757612
6.89614460 3.98596326 29.05187936
5.50978576 1.58494603 29.05180470
4.12313344 3.98602251 29.04957376
12.43862888 7.18321520 2.29542603
11.05507020 4.78496139 2.29385343
9.66754645 7.18491544 2.30067813
13.82930918 4.78189120 2.30588112
11.05151091 9.58568101 2.29494434
4.12403688 2.38987196 2.30685699
8.28365256 9.58755984 2.29184561
12.45050916 2.39051008 2.30626723
8.28103683 4.78577896 2.29468374
6.89667729 7.18504055 2.29637576
5.50693422 4.78313047 2.30123100
15.21058395 7.17993704 2.29470670
9.66947929 2.38450191 2.29571017
13.82512004 9.58705903 2.29512825
6.88925123 2.38764440 2.29683827
16.59852512 9.58748946 2.29293450
5.50339775 3.18257272 4.56283247
4.12631426 5.58172053 4.55810419
2.75696150 3.18818693 4.58919637
12.43714669 5.57907205 4.55195902
6.89979206 0.78197258 4.54987713
11.05629903 7.98157223 4.55018799
4.12416523 0.77632765 4.55238319
13.82846481 7.98470166 4.54433596
9.66745916 5.57680157 4.55499180
8.28533242 3.17480594 4.54246818
6.90136252 5.58337862 4.54776996
11.05758057 3.17772414 4.54826472
8.28024014 7.98155034 4.55096804
1.35267791 0.78243384 4.54783678
5.50820114 7.98754554 4.54108383
9.66944112 0.78098718 4.55418734
6.91418421 3.96830527 6.79041705
5.51545676 1.55691828 6.84117888
4.12265261 3.99000081 6.89744003
8.28790138 1.56872597 6.85574895
5.52744613 6.40353066 6.81719699
15.21250751 8.77835250 6.84672528
13.81282111 6.39122716 6.82857071
12.44139920 8.77437775 6.84375815
2.73461981 1.55782381 6.84528021
12.42466070 3.97470892 6.84548561
11.05369591 1.57236092 6.84640570
9.67626606 3.97389356 6.85017089
9.66846814 8.76820108 6.84465064
8.29149375 6.37693239 6.86405446
6.89938031 8.77369556 6.84341621
11.04976332 6.37421256 6.84702597
7.59951105 3.54901480 9.42740879
7.58350138 5.08865858 9.17553892
5.36829127 4.37177692 9.36396588
4.15591578 5.39855269 9.31740097
6.95610288 4.28152142 9.42323077
4.36193639 4.44191384 9.20066199
8.73684184 4.33801830 11.59458151
6.57739345 5.51866868 11.93389071
7.20631320 4.24111978 11.94105359
--------------------------------------------------------------------------------------------------------
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 4704 (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) : 0.4215225E+04 (-0.2537807E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.819079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010481 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174408
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401395.33703433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17136989
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00220144
eigenvalues EBANDS = 2467.85527080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.22545388 eV
energy without entropy = 4215.22765532 energy(sigma->0) = 4215.22618770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4319855E+04 (-0.3923198E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.819079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010481 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174408
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401395.33703433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17136989
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00311146
eigenvalues EBANDS = -1851.99892250
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.62964943 eV
energy without entropy = -104.62653798 energy(sigma->0) = -104.62861228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) :-0.3224250E+03 (-0.3010614E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.819079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010481 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174408
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401395.33703433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17136989
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01185254
eigenvalues EBANDS = -2174.43891182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.05467476 eV
energy without entropy = -427.06652730 energy(sigma->0) = -427.05862560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8597588E+01 (-0.8497611E+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 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.819079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010481 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174408
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401395.33703433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17136989
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01363508
eigenvalues EBANDS = -2183.03828189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.65226228 eV
energy without entropy = -435.66589737 energy(sigma->0) = -435.65680731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2722882E+00 (-0.2716159E+00)
number of electron 674.0000008 magnetization 69.8774897
augmentation part 188.3391530 magnetization 53.6211774
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.000153 electrons x Angstroem
Tr[quadrupol] -14407.819079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98380E+01 rms(broyden)= 0.98376E+01
rms(prec ) = 0.99139E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64174408
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401395.33703433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.17136989
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01367113
eigenvalues EBANDS = -2183.31060614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.92455049 eV
energy without entropy = -435.93822162 energy(sigma->0) = -435.92910753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4839438E+02 (-0.1080360E+02)
number of electron 674.0000009 magnetization 67.4144389
augmentation part 199.8027810 magnetization 49.6527333
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.698285 electrons x Angstroem
Tr[quadrupol] -14395.109058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014265 eV
added-field ion interaction 33.216524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73827E+01 rms(broyden)= 0.73818E+01
rms(prec ) = 0.78858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8432
0.8432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.85448419
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400543.11217409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71391470
PAW double counting = 51960.98227510 -50252.85135785
entropy T*S EENTRO = 0.01195174
eigenvalues EBANDS = -2935.17364468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.53016971 eV
energy without entropy = -387.54212145 energy(sigma->0) = -387.53415362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11042
total energy-change (2. order) :-0.3396308E+03 (-0.3442432E+02)
number of electron 674.0000008 magnetization 65.9576640
augmentation part 182.9702291 magnetization 46.9757614
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -6.322604 electrons x Angstroem
Tr[quadrupol] -14415.876258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.169486 eV
added-field ion interaction -244.165322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13342E+02 rms(broyden)= 0.13342E+02
rms(prec ) = 0.18058E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5986
1.0191 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1108.31741737
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401559.90483797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.99514401
PAW double counting = 55556.94397319 -53878.29734156
entropy T*S EENTRO = 0.00704834
eigenvalues EBANDS = -1937.26671644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -727.16093188 eV
energy without entropy = -727.16798022 energy(sigma->0) = -727.16328133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.2200321E+03 (-0.1198697E+02)
number of electron 674.0000008 magnetization 62.7975752
augmentation part 195.7381380 magnetization 50.3991594
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 2.568607 electrons x Angstroem
Tr[quadrupol] -14418.847632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.193018 eV
added-field ion interaction 114.521585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89518E+01 rms(broyden)= 0.89514E+01
rms(prec ) = 0.10502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6460
1.4318 0.3664 0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1467.98079171
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401239.55712394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.78891204
PAW double counting = 57328.02523294 -55672.44407134
entropy T*S EENTRO = -0.00574939
eigenvalues EBANDS = -2373.96121036
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -507.12883718 eV
energy without entropy = -507.12308779 energy(sigma->0) = -507.12692071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10245
total energy-change (2. order) : 0.1157393E+03 (-0.7381562E+01)
number of electron 674.0000008 magnetization 60.4299595
augmentation part 202.6862762 magnetization 47.3928248
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.879677 electrons x Angstroem
Tr[quadrupol] -14389.634517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022639 eV
added-field ion interaction 41.845111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45024E+01 rms(broyden)= 0.45020E+01
rms(prec ) = 0.51334E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
1.8928 0.5213 0.3790 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.47469808
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400446.97227568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.47384020
PAW double counting = 60503.52755731 -58884.09230372
entropy T*S EENTRO = 0.00299234
eigenvalues EBANDS = -2947.84847235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.38958266 eV
energy without entropy = -391.39257499 energy(sigma->0) = -391.39058010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10122
total energy-change (2. order) :-0.6297294E+01 (-0.4004003E+01)
number of electron 674.0000009 magnetization 58.9047254
augmentation part 201.1664213 magnetization 43.7889905
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.105204 electrons x Angstroem
Tr[quadrupol] -14397.104888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035735 eV
added-field ion interaction -49.275600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47143E+01 rms(broyden)= 0.47139E+01
rms(prec ) = 0.63906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
2.0459 0.5740 0.1267 0.3461 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.34089121
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400737.03352567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.37621688
PAW double counting = 61581.88074362 -59962.63999239
entropy T*S EENTRO = -0.01534281
eigenvalues EBANDS = -2574.64024909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.68687707 eV
energy without entropy = -397.67153426 energy(sigma->0) = -397.68176280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10097
total energy-change (2. order) : 0.1617764E+02 (-0.2015355E+01)
number of electron 674.0000008 magnetization 57.6438968
augmentation part 200.1286070 magnetization 40.2161995
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.352014 electrons x Angstroem
Tr[quadrupol] -14410.176865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003625 eV
added-field ion interaction 11.493467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35486E+01 rms(broyden)= 0.35483E+01
rms(prec ) = 0.45343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
2.1801 0.4919 0.4919 0.4399 0.1289 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.14206745
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401019.16423897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.25365074
PAW double counting = 62022.16286255 -60403.10699283
entropy T*S EENTRO = 0.00328767
eigenvalues EBANDS = -2339.84425549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.50923772 eV
energy without entropy = -381.51252538 energy(sigma->0) = -381.51033361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10039
total energy-change (2. order) : 0.2079336E+01 (-0.7658505E+00)
number of electron 674.0000008 magnetization 56.3693375
augmentation part 200.8924275 magnetization 42.2243802
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.252381 electrons x Angstroem
Tr[quadrupol] -14401.684185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.045886 eV
added-field ion interaction 55.837544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26770E+01 rms(broyden)= 0.26761E+01
rms(prec ) = 0.32636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
1.9894 0.7152 0.7152 0.3507 0.3507 0.1280 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.44388365
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400821.50626650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.42699934
PAW double counting = 62300.96876077 -60686.62604192
entropy T*S EENTRO = 0.00492046
eigenvalues EBANDS = -2572.18653886
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.42990189 eV
energy without entropy = -379.43482235 energy(sigma->0) = -379.43154205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10041
total energy-change (2. order) : 0.5170388E+01 (-0.2264313E+00)
number of electron 674.0000009 magnetization 55.7061522
augmentation part 200.9453792 magnetization 39.9248237
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.000991 electrons x Angstroem
Tr[quadrupol] -14399.196318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029313 eV
added-field ion interaction 32.682943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16784E+01 rms(broyden)= 0.16783E+01
rms(prec ) = 0.19759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
1.9910 0.7160 0.7160 0.3537 0.3537 0.1281 0.2342 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.30585566
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400797.25357174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.44747261
PAW double counting = 61852.63462872 -60232.92489683
entropy T*S EENTRO = -0.00172670
eigenvalues EBANDS = -2574.51165710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.25951421 eV
energy without entropy = -374.25778750 energy(sigma->0) = -374.25893864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) :-0.1380136E+01 (-0.8821685E-01)
number of electron 674.0000009 magnetization 54.2177787
augmentation part 200.9846666 magnetization 38.4380956
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.917857 electrons x Angstroem
Tr[quadrupol] -14397.472412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024646 eV
added-field ion interaction 24.491491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12313E+01 rms(broyden)= 0.12312E+01
rms(prec ) = 0.12969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5902
1.9926 0.7920 0.7920 0.3791 0.3791 0.1281 0.3169 0.3085 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.11907039
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400766.91934062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.09833274
PAW double counting = 61837.77801114 -60217.88929711
entropy T*S EENTRO = -0.01080792
eigenvalues EBANDS = -2595.86000006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.63965027 eV
energy without entropy = -375.62884235 energy(sigma->0) = -375.63604763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10499
total energy-change (2. order) :-0.4640549E+01 (-0.1040559E+00)
number of electron 674.0000009 magnetization 52.1095927
augmentation part 201.0778977 magnetization 36.3547220
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.829083 electrons x Angstroem
Tr[quadrupol] -14396.254567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020109 eV
added-field ion interaction 46.859430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14376E+01 rms(broyden)= 0.14375E+01
rms(prec ) = 0.17052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
1.8440 0.8751 0.8751 0.6570 0.6570 0.3483 0.3483 0.1281 0.2255 0.2090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.49154633
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400732.01630390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.30285866
PAW double counting = 61839.00551145 -60219.31243704
entropy T*S EENTRO = -0.00977973
eigenvalues EBANDS = -2654.78597581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.28019887 eV
energy without entropy = -380.27041914 energy(sigma->0) = -380.27693896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11005
total energy-change (2. order) :-0.4264355E+01 (-0.1522833E+00)
number of electron 674.0000009 magnetization 50.4776926
augmentation part 200.6721093 magnetization 34.9097640
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.772766 electrons x Angstroem
Tr[quadrupol] -14397.703326
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017470 eV
added-field ion interaction 32.148218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12355E+01 rms(broyden)= 0.12355E+01
rms(prec ) = 0.15010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
1.4987 1.4987 0.7651 0.7651 0.7820 0.3444 0.3444 0.3474 0.1281 0.2310
0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.78297280
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400794.79957460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25227628
PAW double counting = 61725.16537264 -60103.42530159
entropy T*S EENTRO = -0.01687288
eigenvalues EBANDS = -2581.54780807
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.54455425 eV
energy without entropy = -384.52768137 energy(sigma->0) = -384.53892996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10646
total energy-change (2. order) :-0.2890522E+01 (-0.9198360E-01)
number of electron 674.0000009 magnetization 47.9139064
augmentation part 200.3945687 magnetization 32.7981373
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.710704 electrons x Angstroem
Tr[quadrupol] -14399.757698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014777 eV
added-field ion interaction 23.204900 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87016E+00 rms(broyden)= 0.87013E+00
rms(prec ) = 0.96815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
1.7724 1.7724 0.8810 0.6464 0.6464 0.6226 0.3466 0.3466 0.1281 0.2323
0.2323 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.84234823
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400847.83497738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.16408276
PAW double counting = 61644.58841657 -60021.59484191
entropy T*S EENTRO = -0.00541371
eigenvalues EBANDS = -2521.63907191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.43507617 eV
energy without entropy = -387.42966246 energy(sigma->0) = -387.43327160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10647
total energy-change (2. order) :-0.3998951E+01 (-0.6733864E-01)
number of electron 674.0000009 magnetization 45.0070788
augmentation part 200.4023908 magnetization 30.4873468
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.766796 electrons x Angstroem
Tr[quadrupol] -14401.636578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017201 eV
added-field ion interaction 43.338992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68407E+00 rms(broyden)= 0.68404E+00
rms(prec ) = 0.70182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
1.8606 1.8606 1.0713 0.6410 0.6410 0.7346 0.3646 0.3646 0.3803 0.1281
0.2574 0.2281 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.97401571
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400865.47924043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.19083507
PAW double counting = 61649.91430176 -60027.43318108
entropy T*S EENTRO = -0.00851062
eigenvalues EBANDS = -2524.63662869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.43402710 eV
energy without entropy = -391.42551648 energy(sigma->0) = -391.43119023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10911
total energy-change (2. order) :-0.2951861E+01 (-0.6101549E-01)
number of electron 674.0000009 magnetization 40.9663477
augmentation part 200.4694183 magnetization 27.1517943
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.813567 electrons x Angstroem
Tr[quadrupol] -14401.211294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019364 eV
added-field ion interaction 36.272970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62148E+00 rms(broyden)= 0.62147E+00
rms(prec ) = 0.63748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.2804 1.7334 1.0371 1.0371 0.7381 0.7381 0.4521 0.3535 0.3535 0.3725
0.1281 0.2421 0.2324 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.90583146
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400856.51852340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.13349068
PAW double counting = 61682.70002899 -60061.21249317
entropy T*S EENTRO = -0.01205970
eigenvalues EBANDS = -2526.42654398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.38588795 eV
energy without entropy = -394.37382825 energy(sigma->0) = -394.38186805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11661
total energy-change (2. order) :-0.3651482E+01 (-0.1129234E+00)
number of electron 674.0000009 magnetization 38.3282974
augmentation part 200.4513610 magnetization 25.8263361
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.804743 electrons x Angstroem
Tr[quadrupol] -14401.843525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018946 eV
added-field ion interaction 47.884819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62605E+00 rms(broyden)= 0.62603E+00
rms(prec ) = 0.68501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.5571 1.9166 1.0864 1.0864 0.7165 0.7165 0.5591 0.5591 0.3535 0.3535
0.1281 0.3102 0.2450 0.2312 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.51809876
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400855.86168204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.78269755
PAW double counting = 61660.78247007 -60039.56486414
entropy T*S EENTRO = -0.01776130
eigenvalues EBANDS = -2539.72071017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.03737010 eV
energy without entropy = -398.01960880 energy(sigma->0) = -398.03144967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11367
total energy-change (2. order) :-0.2301516E+01 (-0.5983549E-01)
number of electron 674.0000009 magnetization 34.8110455
augmentation part 200.3803956 magnetization 23.2534440
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.734405 electrons x Angstroem
Tr[quadrupol] -14402.580973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015779 eV
added-field ion interaction 45.890667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68926E+00 rms(broyden)= 0.68925E+00
rms(prec ) = 0.79299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
3.0093 2.1045 1.2315 1.2315 0.6678 0.6678 0.6546 0.6546 0.3561 0.3561
0.1281 0.3263 0.1940 0.2532 0.2270 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.52711330
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400868.88043941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.30638092
PAW double counting = 61611.41157447 -59989.93863289
entropy T*S EENTRO = -0.01570385
eigenvalues EBANDS = -2525.79355999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.33888627 eV
energy without entropy = -400.32318242 energy(sigma->0) = -400.33365165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12082
total energy-change (2. order) :-0.3000228E+01 (-0.8974532E-01)
number of electron 674.0000009 magnetization 30.0619062
augmentation part 200.2621797 magnetization 19.7868349
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.587627 electrons x Angstroem
Tr[quadrupol] -14403.835580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010102 eV
added-field ion interaction 34.965695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72096E+00 rms(broyden)= 0.72095E+00
rms(prec ) = 0.88123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8709
4.4408 2.2950 1.3720 1.3720 0.6846 0.6846 0.7150 0.7150 0.4982 0.3547
0.3547 0.1281 0.3224 0.2450 0.2300 0.1936 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.60781867
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400895.56736121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.20697778
PAW double counting = 61530.66338862 -59908.70343096
entropy T*S EENTRO = -0.01874944
eigenvalues EBANDS = -2489.57213898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.33911435 eV
energy without entropy = -403.32036491 energy(sigma->0) = -403.33286453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12866
total energy-change (2. order) :-0.3813490E+01 (-0.1498806E+00)
number of electron 674.0000009 magnetization 25.5421538
augmentation part 200.0628478 magnetization 17.4071448
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.292960 electrons x Angstroem
Tr[quadrupol] -14406.549410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002511 eV
added-field ion interaction 15.683892 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79397E+00 rms(broyden)= 0.79396E+00
rms(prec ) = 0.10109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
5.8457 2.4201 1.4446 1.4446 0.6933 0.6933 0.7326 0.7326 0.5223 0.3544
0.3544 0.1281 0.3274 0.2658 0.2360 0.2360 0.1936 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.33360696
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400947.63827725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41903031
PAW double counting = 61412.44789019 -59789.74808793
entropy T*S EENTRO = -0.02726120
eigenvalues EBANDS = -2419.98388652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.15260427 eV
energy without entropy = -407.12534307 energy(sigma->0) = -407.14351720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12413
total energy-change (2. order) :-0.2494598E+01 (-0.1027257E+00)
number of electron 674.0000009 magnetization 24.3197432
augmentation part 199.9063780 magnetization 18.2476442
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.039386 electrons x Angstroem
Tr[quadrupol] -14409.617764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 3.401180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76062E+00 rms(broyden)= 0.76061E+00
rms(prec ) = 0.96975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
5.9352 2.4310 1.4506 1.4506 0.6934 0.6934 0.7303 0.7303 0.5146 0.3543
0.3543 0.3267 0.1281 0.2574 0.2334 0.2334 0.1935 0.1852 0.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.05336011
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401003.07968799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.42461246
PAW double counting = 61306.90280580 -59683.60880940
entropy T*S EENTRO = -0.01771524
eigenvalues EBANDS = -2353.36614893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.64720202 eV
energy without entropy = -409.62948678 energy(sigma->0) = -409.64129694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10591
total energy-change (2. order) :-0.4434160E+00 (-0.8252203E-02)
number of electron 674.0000008 magnetization 22.5978359
augmentation part 199.8763399 magnetization 17.0356698
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.004403 electrons x Angstroem
Tr[quadrupol] -14410.395131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.459078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72524E+00 rms(broyden)= 0.72523E+00
rms(prec ) = 0.91999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
6.0709 2.4349 1.4592 1.4592 0.6906 0.6906 0.7274 0.7274 0.5053 0.3544
0.3544 0.2956 0.2956 0.1281 0.3263 0.2583 0.2356 0.2356 0.1938 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.19314696
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401016.26102148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.02993154
PAW double counting = 61284.56365899 -59661.19851375
entropy T*S EENTRO = -0.01606425
eigenvalues EBANDS = -2336.44613718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.09061799 eV
energy without entropy = -410.07455374 energy(sigma->0) = -410.08526324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.8013458E+00 (-0.1224858E-01)
number of electron 674.0000008 magnetization 20.8537465
augmentation part 199.8560068 magnetization 16.0390704
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.178858 electrons x Angstroem
Tr[quadrupol] -14411.560616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000936 eV
added-field ion interaction -10.108985 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79481E+00 rms(broyden)= 0.79481E+00
rms(prec ) = 0.10258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8844
6.2627 2.4400 1.4680 1.4680 0.6865 0.6865 0.7278 0.7278 0.5594 0.5594
0.5150 0.3545 0.3545 0.3272 0.1281 0.2711 0.2366 0.2366 0.1928 0.1928
0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.54230503
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401031.56664794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43962556
PAW double counting = 61260.59846653 -59637.25855180
entropy T*S EENTRO = -0.01073753
eigenvalues EBANDS = -2311.68080479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.89196378 eV
energy without entropy = -410.88122625 energy(sigma->0) = -410.88838460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11307
total energy-change (2. order) :-0.2229839E+00 (-0.9032590E-02)
number of electron 674.0000008 magnetization 17.3890877
augmentation part 199.8352829 magnetization 13.2716309
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.311569 electrons x Angstroem
Tr[quadrupol] -14413.092519
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002840 eV
added-field ion interaction -9.243320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77084E+00 rms(broyden)= 0.77084E+00
rms(prec ) = 0.99255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
6.8029 2.4477 1.4831 1.4831 1.0330 1.0330 0.6923 0.6923 0.7375 0.7375
0.5354 0.3546 0.3546 0.1281 0.3335 0.2889 0.2459 0.2459 0.2281 0.1941
0.1879 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.40606510
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401048.12630263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.28427795
PAW double counting = 61237.11297059 -59613.78300039
entropy T*S EENTRO = -0.01096607
eigenvalues EBANDS = -2296.04237339
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.11494767 eV
energy without entropy = -411.10398160 energy(sigma->0) = -411.11129231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12852
total energy-change (2. order) :-0.7437322E+00 (-0.2266509E-01)
number of electron 674.0000008 magnetization 12.2659878
augmentation part 199.7899532 magnetization 9.6351277
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.352302 electrons x Angstroem
Tr[quadrupol] -14415.069816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003631 eV
added-field ion interaction -24.116540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53543E+00 rms(broyden)= 0.53542E+00
rms(prec ) = 0.58767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
7.6227 2.4395 1.5136 1.5136 1.3991 1.3991 0.6959 0.6959 0.7519 0.7519
0.5103 0.3547 0.3547 0.1281 0.3391 0.3238 0.3238 0.2316 0.2435 0.2435
0.1939 0.1864 0.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.53205483
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401082.93041668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.37375631
PAW double counting = 61191.94302137 -59568.54996672
entropy T*S EENTRO = 0.00028681
eigenvalues EBANDS = -2246.27179698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.85867988 eV
energy without entropy = -411.85896669 energy(sigma->0) = -411.85877549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13143
total energy-change (2. order) :-0.2288667E+01 (-0.2910551E-01)
number of electron 674.0000008 magnetization 7.6027387
augmentation part 199.7063565 magnetization 5.8457150
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.595199 electrons x Angstroem
Tr[quadrupol] -14418.282898
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010364 eV
added-field ion interaction -26.536984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47780E+00 rms(broyden)= 0.47770E+00
rms(prec ) = 0.55474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
10.5134 2.2110 1.7289 1.7289 1.3979 1.3979 0.7007 0.7007 0.7850 0.6697
0.6697 0.4942 0.4942 0.3543 0.3543 0.1281 0.3150 0.3150 0.2424 0.2424
0.2293 0.1939 0.1864 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.10487696
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401114.37666757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25996497
PAW double counting = 61137.94773326 -59514.58754935
entropy T*S EENTRO = 0.01612410
eigenvalues EBANDS = -2212.55621007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.14734652 eV
energy without entropy = -414.16347062 energy(sigma->0) = -414.15272122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13088
total energy-change (2. order) :-0.4128178E+00 (-0.2211513E-01)
number of electron 674.0000008 magnetization 6.7395243
augmentation part 199.9107581 magnetization 5.5888715
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.655589 electrons x Angstroem
Tr[quadrupol] -14419.097203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012574 eV
added-field ion interaction -46.833765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44511E+00 rms(broyden)= 0.44506E+00
rms(prec ) = 0.49463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
12.9185 1.9801 1.8285 1.8285 1.3880 1.3880 0.8456 0.8456 0.7014 0.7014
0.6793 0.5521 0.4823 0.3544 0.3544 0.3649 0.1281 0.3078 0.2893 0.2414
0.2414 0.2292 0.1939 0.1863 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.80588637
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401117.61893701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85914499
PAW double counting = 61117.34631078 -59494.44733888
entropy T*S EENTRO = 0.00293635
eigenvalues EBANDS = -2188.55254808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.56016431 eV
energy without entropy = -414.56310066 energy(sigma->0) = -414.56114309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11908
total energy-change (2. order) :-0.9670565E-01 (-0.1117620E-01)
number of electron 674.0000008 magnetization 5.3889954
augmentation part 199.9246003 magnetization 4.4878563
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.642650 electrons x Angstroem
Tr[quadrupol] -14419.141171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012082 eV
added-field ion interaction -53.579147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38122E+00 rms(broyden)= 0.38121E+00
rms(prec ) = 0.41061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
15.9461 1.9657 1.9657 1.8144 1.5066 1.5066 1.0102 1.0102 0.6983 0.6983
0.6450 0.6450 0.4501 0.4501 0.3545 0.3545 0.1281 0.3171 0.3171 0.2432
0.2432 0.2299 0.1939 0.1858 0.1906 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1300.06099589
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401118.85001009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68107705
PAW double counting = 61175.80859901 -59553.46393278
entropy T*S EENTRO = 0.00952970
eigenvalues EBANDS = -2179.94750991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.65686996 eV
energy without entropy = -414.66639965 energy(sigma->0) = -414.66004652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.5638865E+00 (-0.8963290E-02)
number of electron 674.0000008 magnetization 3.6626697
augmentation part 199.8719227 magnetization 2.9060166
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.783877 electrons x Angstroem
Tr[quadrupol] -14421.065479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017976 eV
added-field ion interaction -39.626804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29843E+00 rms(broyden)= 0.29841E+00
rms(prec ) = 0.32616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
18.8433 2.1048 2.1048 1.7459 1.6073 1.6073 1.1121 1.1121 0.6980 0.6980
0.6695 0.6695 0.4764 0.4764 0.3544 0.3544 0.1281 0.3485 0.3044 0.3044
0.2417 0.2417 0.2292 0.1939 0.1863 0.1658 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.00744501
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401127.67843214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04001087
PAW double counting = 61225.89276920 -59603.88896388
entropy T*S EENTRO = 0.00493725
eigenvalues EBANDS = -2184.64290394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.22075646 eV
energy without entropy = -415.22569372 energy(sigma->0) = -415.22240221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11130
total energy-change (2. order) :-0.3471526E+00 (-0.6399320E-02)
number of electron 674.0000008 magnetization 2.8020830
augmentation part 199.8982793 magnetization 2.3572863
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.790490 electrons x Angstroem
Tr[quadrupol] -14420.910424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018281 eV
added-field ion interaction -54.112294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21857E+00 rms(broyden)= 0.21856E+00
rms(prec ) = 0.24523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
20.9302 2.2840 2.2840 1.5877 1.5877 1.6778 1.2177 1.2177 0.6994 0.6994
0.7264 0.7264 0.5339 0.4637 0.4637 0.3543 0.3543 0.1281 0.3271 0.3271
0.2616 0.2400 0.2400 0.2284 0.1939 0.1863 0.1659 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.52165022
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401121.88694178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53133652
PAW double counting = 61249.21759080 -59627.30177345
entropy T*S EENTRO = 0.00393062
eigenvalues EBANDS = -2175.69808321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56790909 eV
energy without entropy = -415.57183971 energy(sigma->0) = -415.56921930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10676
total energy-change (2. order) :-0.2993372E+00 (-0.3362763E-02)
number of electron 674.0000008 magnetization 2.1679472
augmentation part 199.9538473 magnetization 1.8935775
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.755047 electrons x Angstroem
Tr[quadrupol] -14420.394495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016678 eV
added-field ion interaction -56.191580 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23534E+00 rms(broyden)= 0.23533E+00
rms(prec ) = 0.29197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
22.0901 2.3979 2.3979 1.5663 1.5663 1.6195 1.3042 1.3042 0.6990 0.6990
0.7758 0.7758 0.5574 0.4915 0.4915 0.3544 0.3544 0.3785 0.1281 0.3087
0.3087 0.2557 0.2402 0.2402 0.2287 0.1939 0.1863 0.1656 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.44396708
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401100.62110259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08356348
PAW double counting = 61254.94553769 -59633.04686860
entropy T*S EENTRO = 0.00360217
eigenvalues EBANDS = -2194.72032673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86724633 eV
energy without entropy = -415.87084850 energy(sigma->0) = -415.86844705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.7818258E-01 (-0.1973602E-02)
number of electron 674.0000008 magnetization 2.0531488
augmentation part 200.0035775 magnetization 1.8920595
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.714769 electrons x Angstroem
Tr[quadrupol] -14419.666167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014946 eV
added-field ion interaction -55.326638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21636E+00 rms(broyden)= 0.21635E+00
rms(prec ) = 0.27656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
22.4804 2.5010 2.5010 1.5594 1.5594 1.6034 1.4121 1.4121 0.8267 0.8267
0.6970 0.6970 0.6072 0.6072 0.4752 0.4752 0.3544 0.3544 0.1281 0.3381
0.3107 0.3107 0.2463 0.2402 0.2402 0.2282 0.1939 0.1863 0.1656 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.31064143
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401076.52921511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83045727
PAW double counting = 61260.80270541 -59638.99427939
entropy T*S EENTRO = 0.00328853
eigenvalues EBANDS = -2219.41340823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94542891 eV
energy without entropy = -415.94871744 energy(sigma->0) = -415.94652508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10540
total energy-change (2. order) :-0.8261018E-01 (-0.1230424E-02)
number of electron 674.0000008 magnetization 2.0668766
augmentation part 200.0363991 magnetization 1.8990675
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.665196 electrons x Angstroem
Tr[quadrupol] -14418.692850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012945 eV
added-field ion interaction -51.489483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15302E+00 rms(broyden)= 0.15301E+00
rms(prec ) = 0.18686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4389
22.5884 2.6093 2.6093 1.5265 1.5265 1.6015 1.4816 1.4816 0.8799 0.8799
0.6970 0.6970 0.6353 0.6353 0.4961 0.4961 0.3544 0.3544 0.3661 0.1281
0.3159 0.3159 0.2659 0.2395 0.2395 0.2411 0.2280 0.1939 0.1863 0.1655
0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.14979772
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401050.83970561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59284262
PAW double counting = 61273.67260600 -59651.99398198
entropy T*S EENTRO = 0.00238861
eigenvalues EBANDS = -2248.65636762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02803908 eV
energy without entropy = -416.03042770 energy(sigma->0) = -416.02883529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.1630105E+00 (-0.6699264E-03)
number of electron 674.0000008 magnetization 2.0023309
augmentation part 200.0586857 magnetization 1.8094563
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.620017 electrons x Angstroem
Tr[quadrupol] -14417.865383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011246 eV
added-field ion interaction -47.992357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12009E+00 rms(broyden)= 0.12009E+00
rms(prec ) = 0.13783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
22.7006 2.6381 2.6381 1.5252 1.5252 1.6205 1.4725 1.4725 0.8968 0.8968
0.6971 0.6971 0.6178 0.6178 0.5187 0.5187 0.3544 0.3544 0.3693 0.1281
0.3211 0.3211 0.2875 0.2501 0.2397 0.2397 0.2285 0.1939 0.1655 0.1708
0.1857 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.64862205
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401030.21712287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33545064
PAW double counting = 61282.56966560 -59660.97156115
entropy T*S EENTRO = 0.00192565
eigenvalues EBANDS = -2272.60241071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19104961 eV
energy without entropy = -416.19297526 energy(sigma->0) = -416.19169149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.8529102E-01 (-0.2344776E-03)
number of electron 674.0000008 magnetization 1.7051008
augmentation part 200.0691377 magnetization 1.5167745
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.599780 electrons x Angstroem
Tr[quadrupol] -14417.556169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010524 eV
added-field ion interaction -44.636457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10331E+00 rms(broyden)= 0.10331E+00
rms(prec ) = 0.11802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3953
23.0128 2.6764 2.6764 1.5467 1.5467 1.6563 1.4240 1.4240 0.8860 0.8860
0.6987 0.6987 0.6774 0.6774 0.5453 0.5453 0.3544 0.3544 0.4227 0.4227
0.1281 0.3217 0.3217 0.2989 0.2414 0.2414 0.2410 0.2283 0.1939 0.1863
0.1655 0.1706 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.00524452
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401019.96768674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.20982277
PAW double counting = 61283.59886503 -59662.01916212
entropy T*S EENTRO = 0.00208413
eigenvalues EBANDS = -2286.14988938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27634063 eV
energy without entropy = -416.27842476 energy(sigma->0) = -416.27703534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10563
total energy-change (2. order) :-0.6391323E-01 (-0.2095865E-03)
number of electron 674.0000008 magnetization 1.1893526
augmentation part 200.0833376 magnetization 1.0565498
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.573297 electrons x Angstroem
Tr[quadrupol] -14417.175945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009615 eV
added-field ion interaction -42.665543 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10659E+00 rms(broyden)= 0.10659E+00
rms(prec ) = 0.13073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
23.4835 2.7876 2.7876 1.6239 1.6239 1.7333 1.3873 1.3873 0.9728 0.9728
0.8327 0.8327 0.6987 0.6987 0.5728 0.5728 0.4672 0.4672 0.3544 0.3544
0.3605 0.1281 0.3160 0.3160 0.2788 0.2406 0.2406 0.2413 0.2284 0.1939
0.1863 0.1706 0.1655 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.97706700
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -401008.86941071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09991637
PAW double counting = 61278.87887018 -59657.30104284
entropy T*S EENTRO = 0.00217671
eigenvalues EBANDS = -2299.17221174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34025386 eV
energy without entropy = -416.34243056 energy(sigma->0) = -416.34097942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11931
total energy-change (2. order) :-0.6454230E-01 (-0.5391376E-03)
number of electron 674.0000008 magnetization 1.0322581
augmentation part 200.1124231 magnetization 0.9832611
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.511487 electrons x Angstroem
Tr[quadrupol] -14416.187724
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007654 eV
added-field ion interaction -36.539485 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92767E-01 rms(broyden)= 0.92766E-01
rms(prec ) = 0.11817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3987
23.5009 2.8681 2.8681 1.8013 1.6228 1.6228 1.4894 1.4894 1.0371 1.0371
0.8614 0.8614 0.6976 0.6976 0.5960 0.5960 0.5074 0.5074 0.3544 0.3544
0.4042 0.1281 0.3299 0.3150 0.2994 0.2740 0.2416 0.2416 0.2379 0.2283
0.1939 0.1863 0.1706 0.1655 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.10508713
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400981.25859724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90925825
PAW double counting = 61276.58627328 -59655.06743423
entropy T*S EENTRO = 0.00175101
eigenvalues EBANDS = -2332.72551553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40479615 eV
energy without entropy = -416.40654716 energy(sigma->0) = -416.40537982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.9523159E-01 (-0.4527663E-03)
number of electron 674.0000008 magnetization 1.0812594
augmentation part 200.1232950 magnetization 1.0411259
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.452247 electrons x Angstroem
Tr[quadrupol] -14415.150564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005983 eV
added-field ion interaction -30.958169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75591E-01 rms(broyden)= 0.75590E-01
rms(prec ) = 0.92984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3923
23.3807 3.0125 3.0125 1.8220 1.6135 1.6135 1.6620 1.6620 1.1040 1.1040
0.8987 0.8987 0.6974 0.6974 0.6445 0.6445 0.5202 0.5202 0.4501 0.3544
0.3544 0.3500 0.1281 0.3117 0.3117 0.2932 0.2429 0.2400 0.2400 0.1939
0.2289 0.2233 0.1863 0.1706 0.1655 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.68807292
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400956.55880314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71747365
PAW double counting = 61280.82978243 -59659.34876930
entropy T*S EENTRO = 0.00184222
eigenvalues EBANDS = -2362.87400770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.50002774 eV
energy without entropy = -416.50186997 energy(sigma->0) = -416.50064182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12390
total energy-change (2. order) :-0.1484871E+00 (-0.7035821E-03)
number of electron 674.0000008 magnetization 1.1363918
augmentation part 200.1283086 magnetization 1.0533229
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.369974 electrons x Angstroem
Tr[quadrupol] -14413.754528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004004 eV
added-field ion interaction -23.118495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66385E-01 rms(broyden)= 0.66383E-01
rms(prec ) = 0.77875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
23.3075 3.1027 3.1027 2.0681 1.6173 1.6173 1.7049 1.7049 1.1379 1.1379
0.9558 0.9558 0.6976 0.6976 0.6817 0.6817 0.5211 0.5211 0.4993 0.3544
0.3544 0.3825 0.1281 0.3344 0.3084 0.3084 0.2723 0.2409 0.2409 0.2394
0.2283 0.1939 0.1863 0.1814 0.1706 0.1655 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.52972553
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400925.60673644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.47395244
PAW double counting = 61289.85534771 -59668.40388992
entropy T*S EENTRO = 0.00086231
eigenvalues EBANDS = -2401.54215762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64851482 eV
energy without entropy = -416.64937713 energy(sigma->0) = -416.64880226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12509
total energy-change (2. order) :-0.7985204E-01 (-0.7688781E-03)
number of electron 674.0000008 magnetization 0.9344834
augmentation part 200.1354504 magnetization 0.8056703
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.285425 electrons x Angstroem
Tr[quadrupol] -14412.287350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002383 eV
added-field ion interaction -15.280490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46185E-01 rms(broyden)= 0.46182E-01
rms(prec ) = 0.49323E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
23.4308 4.3998 2.3815 2.3815 1.6175 1.6175 1.5351 1.5351 1.4590 1.1601
1.1601 0.6979 0.6979 0.7588 0.7318 0.7318 0.5752 0.5752 0.4612 0.4612
0.3544 0.3544 0.3590 0.1281 0.3153 0.3153 0.2926 0.2590 0.2413 0.2413
0.2386 0.2283 0.1939 0.1863 0.1707 0.1707 0.1655 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.36935159
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400893.88945887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.30301753
PAW double counting = 61296.71998159 -59675.28535980
entropy T*S EENTRO = 0.00123285
eigenvalues EBANDS = -2440.99151292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72836686 eV
energy without entropy = -416.72959971 energy(sigma->0) = -416.72877781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11958
total energy-change (2. order) :-0.7754056E-01 (-0.5236503E-03)
number of electron 674.0000008 magnetization 0.7211749
augmentation part 200.1551940 magnetization 0.5991236
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.238311 electrons x Angstroem
Tr[quadrupol] -14410.516701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001661 eV
added-field ion interaction -21.290608 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50019E-01 rms(broyden)= 0.50017E-01
rms(prec ) = 0.62299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4025
23.4517 5.2406 2.5610 2.5610 1.6255 1.6255 1.7174 1.4197 1.4197 1.1625
1.1625 0.6978 0.6978 0.7904 0.7904 0.6834 0.6834 0.6597 0.5032 0.5032
0.3544 0.3544 0.3894 0.1281 0.3434 0.3169 0.3169 0.2831 0.2523 0.2416
0.2416 0.2380 0.2282 0.1939 0.1863 0.1705 0.1705 0.1655 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.35995573
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400866.26236796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.14775620
PAW double counting = 61298.27799367 -59676.88589917
entropy T*S EENTRO = 0.00090719
eigenvalues EBANDS = -2462.48863425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80590742 eV
energy without entropy = -416.80681461 energy(sigma->0) = -416.80620982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11751
total energy-change (2. order) :-0.4962539E-01 (-0.4200278E-03)
number of electron 674.0000008 magnetization 0.5686548
augmentation part 200.1726184 magnetization 0.4636691
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.186399 electrons x Angstroem
Tr[quadrupol] -14409.208578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001016 eV
added-field ion interaction -18.877368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77395E-01 rms(broyden)= 0.77394E-01
rms(prec ) = 0.10395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
23.4130 6.0929 2.5854 2.5854 1.9663 1.6164 1.6164 1.4991 1.4991 1.0578
1.0578 0.8830 0.8830 0.6976 0.6976 0.7206 0.7206 0.6014 0.5391 0.5391
0.3544 0.3544 0.3932 0.1281 0.3531 0.3531 0.3055 0.3055 0.2838 0.2283
0.2498 0.2410 0.2410 0.2379 0.1939 0.1863 0.1703 0.1703 0.1655 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.77384093
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400840.82885534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.04789776
PAW double counting = 61300.40673931 -59679.06647054
entropy T*S EENTRO = 0.00075893
eigenvalues EBANDS = -2490.23382505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85553282 eV
energy without entropy = -416.85629174 energy(sigma->0) = -416.85578579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.5398891E-01 (-0.2475289E-03)
number of electron 674.0000008 magnetization 0.3177057
augmentation part 200.1790104 magnetization 0.2306122
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.107262 electrons x Angstroem
Tr[quadrupol] -14408.794565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -6.062385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44109E-01 rms(broyden)= 0.44106E-01
rms(prec ) = 0.51678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4581
23.6174 8.2015 2.6290 2.6290 2.0845 1.5885 1.5885 1.6314 1.6314 1.0222
1.0222 0.9456 0.9456 0.6978 0.6978 0.7816 0.7816 0.5872 0.5872 0.5230
0.5230 0.3544 0.3544 0.4109 0.3623 0.1281 0.3166 0.3166 0.3024 0.2752
0.2283 0.2459 0.2412 0.2412 0.2378 0.1939 0.1863 0.1703 0.1703 0.1655
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.58950342
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400826.11081213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.98301705
PAW double counting = 61303.70072610 -59682.39349112
entropy T*S EENTRO = 0.00099041
eigenvalues EBANDS = -2517.72383664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90952173 eV
energy without entropy = -416.91051214 energy(sigma->0) = -416.90985187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12008
total energy-change (2. order) :-0.1373256E+00 (-0.4029492E-03)
number of electron 674.0000008 magnetization 0.0738210
augmentation part 200.1859986 magnetization 0.0263084
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.079548 electrons x Angstroem
Tr[quadrupol] -14407.752503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000185 eV
added-field ion interaction -6.157432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69487E-01 rms(broyden)= 0.69486E-01
rms(prec ) = 0.90331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
23.9406 9.1013 2.7270 2.7270 2.1175 1.6997 1.6997 1.5790 1.5790 1.0162
1.0162 0.9964 0.9964 0.6978 0.6978 0.8277 0.8277 0.6275 0.6275 0.5119
0.5119 0.4919 0.3544 0.3544 0.3733 0.1281 0.3268 0.3268 0.3106 0.2794
0.2652 0.2284 0.2457 0.2399 0.2399 0.2365 0.1939 0.1863 0.1703 0.1703
0.1655 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.49460832
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400808.40040640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.82362110
PAW double counting = 61308.15117487 -59686.89478437
entropy T*S EENTRO = 0.00051248
eigenvalues EBANDS = -2535.26595450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04684733 eV
energy without entropy = -417.04735981 energy(sigma->0) = -417.04701816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11101
total energy-change (2. order) :-0.4341888E-01 (-0.1581943E-03)
number of electron 674.0000008 magnetization -0.1177996
augmentation part 200.1850611 magnetization -0.1142486
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.090487 electrons x Angstroem
Tr[quadrupol] -14407.570082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction -8.084036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62532E-01 rms(broyden)= 0.62532E-01
rms(prec ) = 0.82939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
24.2056 9.3359 2.8896 2.8896 2.0295 1.7629 1.7629 1.5798 1.5798 1.0965
1.0965 1.0444 1.0444 0.8568 0.8568 0.6978 0.6978 0.6598 0.6598 0.5548
0.5047 0.5047 0.3544 0.3544 0.3630 0.3521 0.3521 0.1281 0.3167 0.3004
0.3004 0.2677 0.2283 0.2457 0.2408 0.2408 0.2370 0.1939 0.1863 0.1703
0.1703 0.1655 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.56794953
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400807.52056330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79444631
PAW double counting = 61308.27392320 -59687.02269440
entropy T*S EENTRO = 0.00048840
eigenvalues EBANDS = -2534.22819713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09026622 eV
energy without entropy = -417.09075462 energy(sigma->0) = -417.09042902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11384
total energy-change (2. order) :-0.1835330E-01 (-0.1645667E-03)
number of electron 674.0000008 magnetization -0.1773880
augmentation part 200.1786661 magnetization -0.1298346
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.110001 electrons x Angstroem
Tr[quadrupol] -14407.766045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -10.155599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36436E-01 rms(broyden)= 0.36436E-01
rms(prec ) = 0.46195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
24.3084 9.5143 2.9834 2.9834 1.9641 1.8287 1.8287 1.5812 1.5812 1.1354
1.1354 1.1143 1.1143 0.8649 0.8649 0.6977 0.6977 0.6660 0.6660 0.5237
0.5237 0.4951 0.4951 0.3544 0.3544 0.4059 0.1281 0.3440 0.3440 0.3066
0.3066 0.2811 0.2590 0.2283 0.2404 0.2404 0.2443 0.2368 0.1939 0.1863
0.1703 0.1703 0.1655 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.49627261
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400813.99526152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80542552
PAW double counting = 61306.78588474 -59685.51375901
entropy T*S EENTRO = 0.00070656
eigenvalues EBANDS = -2525.73226959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10861952 eV
energy without entropy = -417.10932608 energy(sigma->0) = -417.10885504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10838
total energy-change (2. order) :-0.9636166E-02 (-0.6828003E-04)
number of electron 674.0000008 magnetization -0.2284634
augmentation part 200.1741292 magnetization -0.1677982
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.123994 electrons x Angstroem
Tr[quadrupol] -14407.892580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction -11.817454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24022E-01 rms(broyden)= 0.24022E-01
rms(prec ) = 0.28554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
24.3396 8.2143 2.7021 2.4179 1.7747 1.7747 1.4517 1.4517 1.2497 1.2497
0.9961 0.9961 0.7642 0.7642 0.6072 0.6072 0.6237 0.6237 0.5363 0.5363
0.0953 0.3715 0.3715 0.3628 0.1712 0.1701 0.1655 0.1663 0.1937 0.1863
0.3147 0.3147 0.3110 0.2809 0.2750 0.2342 0.2500 0.2442 0.2442 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.83432165
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400818.52151848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81189832
PAW double counting = 61305.48050281 -59684.19172338
entropy T*S EENTRO = 0.00090608
eigenvalues EBANDS = -2519.57702385
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11825568 eV
energy without entropy = -417.11916176 energy(sigma->0) = -417.11855771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12040
total energy-change (2. order) : 0.3388792E-01 (-0.1560920E-03)
number of electron 674.0000008 magnetization -0.1355582
augmentation part 200.1640998 magnetization -0.0617113
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.157105 electrons x Angstroem
Tr[quadrupol] -14408.368818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000722 eV
added-field ion interaction -14.973141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15252E-01 rms(broyden)= 0.15250E-01
rms(prec ) = 0.16075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
24.1724 8.8897 2.7123 2.3299 1.7237 1.7237 1.2473 1.2473 1.3533 1.3533
1.0702 1.0702 0.8057 0.8057 0.8671 0.8671 0.5913 0.5913 0.5366 0.5366
0.5029 0.0899 0.3627 0.3627 0.3413 0.3133 0.3133 0.3050 0.2994 0.1937
0.1863 0.1712 0.1701 0.1655 0.1662 0.2703 0.2348 0.2414 0.2475 0.2442
0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.67836187
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400831.53621496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.88136200
PAW double counting = 61300.42345049 -59679.09551142
entropy T*S EENTRO = 0.00118829
eigenvalues EBANDS = -2503.48138520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08436776 eV
energy without entropy = -417.08555605 energy(sigma->0) = -417.08476386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.2274835E-01 (-0.4884738E-04)
number of electron 674.0000008 magnetization -0.0278232
augmentation part 200.1584137 magnetization 0.0228491
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.165877 electrons x Angstroem
Tr[quadrupol] -14408.378219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000805 eV
added-field ion interaction -15.809179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10767E-01 rms(broyden)= 0.10766E-01
rms(prec ) = 0.11335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
24.0526 9.5325 2.7074 2.3348 1.5923 1.5923 1.7379 1.7379 1.3974 1.3974
1.4050 0.9225 0.9225 0.8172 0.7987 0.7987 0.5764 0.5764 0.5543 0.5543
0.5397 0.0945 0.4110 0.3622 0.3510 0.3510 0.1713 0.1701 0.1655 0.1663
0.1863 0.1937 0.3136 0.3136 0.3126 0.2894 0.2690 0.2345 0.2444 0.2444
0.2465 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.84224182
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400833.47829050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.86471152
PAW double counting = 61300.74803971 -59679.40718784
entropy T*S EENTRO = 0.00115212
eigenvalues EBANDS = -2500.72216411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10711611 eV
energy without entropy = -417.10826822 energy(sigma->0) = -417.10750014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11718
total energy-change (2. order) :-0.3488373E-01 (-0.8027750E-04)
number of electron 674.0000008 magnetization 0.0090297
augmentation part 200.1522404 magnetization 0.0311853
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.180425 electrons x Angstroem
Tr[quadrupol] -14408.433432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000952 eV
added-field ion interaction -16.657425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85635E-02 rms(broyden)= 0.85615E-02
rms(prec ) = 0.10880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4788
24.0305 9.9650 2.7619 2.4033 1.9218 1.9218 1.6744 1.6744 1.4399 1.4399
1.4633 0.9313 0.9313 0.8494 0.7643 0.7643 0.6129 0.6129 0.5408 0.5408
0.5432 0.5432 0.0957 0.1713 0.1701 0.1655 0.1663 0.1863 0.1937 0.3640
0.3640 0.3532 0.3115 0.3115 0.3200 0.3113 0.2916 0.2697 0.2347 0.2466
0.2425 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.99384855
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400836.46562414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.83651948
PAW double counting = 61300.11085771 -59678.75532289
entropy T*S EENTRO = 0.00112202
eigenvalues EBANDS = -2496.90778175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14199983 eV
energy without entropy = -417.14312185 energy(sigma->0) = -417.14237384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.2870398E-01 (-0.4387123E-04)
number of electron 674.0000008 magnetization 0.0203278
augmentation part 200.1508412 magnetization 0.0286443
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.196073 electrons x Angstroem
Tr[quadrupol] -14408.531316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001125 eV
added-field ion interaction -17.517071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83924E-02 rms(broyden)= 0.83907E-02
rms(prec ) = 0.11833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
23.9428 10.4293 2.9110 2.3660 1.9487 1.9487 1.6995 1.6995 1.7338 1.4619
1.4619 0.9311 0.9311 0.8790 0.7530 0.7530 0.6899 0.6899 0.5703 0.5703
0.5462 0.5462 0.4737 0.0958 0.3614 0.3614 0.3548 0.1713 0.1701 0.1655
0.1663 0.1863 0.1937 0.3132 0.3132 0.3117 0.2966 0.2876 0.2690 0.2347
0.2465 0.2444 0.2444 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.13402981
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400839.57165672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.81119955
PAW double counting = 61297.99496807 -59676.63110952
entropy T*S EENTRO = 0.00112294
eigenvalues EBANDS = -2492.95363912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17070381 eV
energy without entropy = -417.17182675 energy(sigma->0) = -417.17107812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10049
total energy-change (2. order) :-0.1245129E-01 (-0.1568495E-04)
number of electron 674.0000008 magnetization 0.0420094
augmentation part 200.1511213 magnetization 0.0445736
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.204760 electrons x Angstroem
Tr[quadrupol] -14408.612997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001227 eV
added-field ion interaction -17.682190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71059E-02 rms(broyden)= 0.71053E-02
rms(prec ) = 0.10008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
16.3563 9.4857 2.6103 2.6103 1.6084 1.6084 1.9198 1.5798 1.5798 1.0325
1.0325 0.8539 0.8539 0.7792 0.6125 0.6125 0.6187 0.5618 0.5618 0.4942
0.0912 0.3687 0.3687 0.1713 0.1654 0.1695 0.1663 0.1863 0.3358 0.3358
0.2135 0.3163 0.3069 0.2997 0.2777 0.2747 0.2350 0.2440 0.2440 0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.96880923
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400841.30849577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.80108240
PAW double counting = 61296.30636313 -59674.93538604
entropy T*S EENTRO = 0.00116485
eigenvalues EBANDS = -2491.06107408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18315510 eV
energy without entropy = -417.18431995 energy(sigma->0) = -417.18354339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8216
total energy-change (2. order) :-0.3637696E-02 (-0.4498614E-05)
number of electron 674.0000008 magnetization 0.0163152
augmentation part 200.1514398 magnetization 0.0137799
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.205345 electrons x Angstroem
Tr[quadrupol] -14408.622813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001234 eV
added-field ion interaction -17.732704 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49721E-02 rms(broyden)= 0.49719E-02
rms(prec ) = 0.67175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
16.5278 9.8544 2.5983 2.5983 2.0622 1.6085 1.6085 1.6198 1.6198 1.0589
1.0589 0.9136 0.9136 0.7290 0.6280 0.6280 0.6389 0.6389 0.6172 0.0822
0.4409 0.4409 0.1654 0.1663 0.1711 0.1695 0.1863 0.3685 0.3605 0.2139
0.3421 0.3246 0.3058 0.3058 0.3068 0.2771 0.2646 0.2352 0.2441 0.2441
0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.91828824
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400841.42639922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79984146
PAW double counting = 61296.26487921 -59674.88970324
entropy T*S EENTRO = 0.00114080
eigenvalues EBANDS = -2490.89922121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18679280 eV
energy without entropy = -417.18793360 energy(sigma->0) = -417.18717306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8028
total energy-change (2. order) :-0.3230932E-02 (-0.4070078E-05)
number of electron 674.0000008 magnetization -0.0062446
augmentation part 200.1528938 magnetization -0.0047758
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.204148 electrons x Angstroem
Tr[quadrupol] -14408.632974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001219 eV
added-field ion interaction -17.020296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31403E-02 rms(broyden)= 0.31399E-02
rms(prec ) = 0.40802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
16.9459 9.9312 2.6135 2.6135 2.1277 1.6289 1.6289 1.7157 1.7157 1.2751
1.0729 0.9598 0.9598 0.7613 0.7613 0.6131 0.6131 0.6196 0.6196 0.0861
0.4684 0.4684 0.3876 0.1654 0.1663 0.1712 0.1695 0.1863 0.3634 0.2127
0.3496 0.3357 0.3129 0.3129 0.3086 0.2910 0.2758 0.2352 0.2557 0.2437
0.2437 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.63070999
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400840.81356413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79600182
PAW double counting = 61295.52180756 -59674.14351397
entropy T*S EENTRO = 0.00117148
eigenvalues EBANDS = -2492.22701765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19002373 eV
energy without entropy = -417.19119521 energy(sigma->0) = -417.19041422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7897
total energy-change (2. order) :-0.1975595E-02 (-0.3912359E-05)
number of electron 674.0000008 magnetization -0.0079946
augmentation part 200.1544313 magnetization -0.0032672
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.206037 electrons x Angstroem
Tr[quadrupol] -14408.652762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001242 eV
added-field ion interaction -17.177723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22715E-02 rms(broyden)= 0.22709E-02
rms(prec ) = 0.25612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
17.1728 9.9039 2.8922 2.5678 2.1914 1.5961 1.5961 1.7775 1.7775 1.5927
1.0312 0.9567 0.9567 0.8089 0.8089 0.6207 0.6207 0.6297 0.5756 0.5060
0.5060 0.0926 0.4489 0.3717 0.3562 0.3562 0.3496 0.1711 0.1696 0.1654
0.1664 0.1863 0.2114 0.3166 0.3075 0.3002 0.2877 0.2763 0.2352 0.2501
0.2441 0.2441 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.47326096
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400840.98630496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79455197
PAW double counting = 61294.78433959 -59673.40254932
entropy T*S EENTRO = 0.00119231
eigenvalues EBANDS = -2491.90087104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19199932 eV
energy without entropy = -417.19319164 energy(sigma->0) = -417.19239676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6957
total energy-change (2. order) :-0.8174777E-03 (-0.1830533E-05)
number of electron 674.0000008 magnetization -0.0029008
augmentation part 200.1548017 magnetization 0.0014263
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.209707 electrons x Angstroem
Tr[quadrupol] -14408.696223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001287 eV
added-field ion interaction -17.483763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16575E-02 rms(broyden)= 0.16571E-02
rms(prec ) = 0.18445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
17.1767 9.9765 3.4280 2.5011 2.3315 1.6228 1.6228 1.7861 1.7861 1.6934
1.0251 0.9078 0.9078 0.9276 0.9276 0.6255 0.6255 0.6489 0.6179 0.6179
0.4956 0.4956 0.0897 0.3905 0.3657 0.3657 0.1654 0.1663 0.1712 0.1696
0.1863 0.2115 0.3458 0.3150 0.3084 0.3084 0.2991 0.2784 0.2722 0.2352
0.2440 0.2440 0.2466 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.16717609
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400841.83812593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79529445
PAW double counting = 61294.58833762 -59673.20478427
entropy T*S EENTRO = 0.00120195
eigenvalues EBANDS = -2490.74629788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19281680 eV
energy without entropy = -417.19401875 energy(sigma->0) = -417.19321745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6993
total energy-change (2. order) :-0.7207322E-03 (-0.1489400E-05)
number of electron 674.0000008 magnetization -0.0004878
augmentation part 200.1544577 magnetization 0.0023043
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.214125 electrons x Angstroem
Tr[quadrupol] -14408.706410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001341 eV
added-field ion interaction -18.490952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15174E-02 rms(broyden)= 0.15170E-02
rms(prec ) = 0.20969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2114
12.3387 8.4925 2.6328 2.3882 2.3882 1.5862 1.5862 1.8342 1.8342 1.3096
0.9049 0.9049 0.8257 0.8257 0.6677 0.6677 0.5882 0.5882 0.5104 0.5104
0.0619 0.4010 0.3815 0.3608 0.1868 0.1655 0.1662 0.1699 0.1707 0.3325
0.3156 0.3061 0.2980 0.2751 0.2690 0.2353 0.2388 0.2444 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.15993252
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400842.85688261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79634956
PAW double counting = 61294.71091467 -59673.32670146
entropy T*S EENTRO = 0.00119410
eigenvalues EBANDS = -2488.72272549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19353753 eV
energy without entropy = -417.19473164 energy(sigma->0) = -417.19393557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6477
total energy-change (2. order) :-0.6044311E-03 (-0.7861493E-06)
number of electron 674.0000008 magnetization -0.0011158
augmentation part 200.1539348 magnetization 0.0009174
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.215858 electrons x Angstroem
Tr[quadrupol] -14408.683894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001363 eV
added-field ion interaction -19.284634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17153E-02 rms(broyden)= 0.17150E-02
rms(prec ) = 0.25006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2199
12.8176 8.5011 2.6640 2.4403 2.4403 1.5971 1.5971 1.8674 1.8674 1.6052
0.9614 0.8554 0.8554 0.7844 0.7844 0.6870 0.6436 0.5854 0.5854 0.5060
0.0619 0.4065 0.3818 0.3609 0.1868 0.1655 0.1662 0.1699 0.1707 0.3329
0.3156 0.3034 0.3034 0.2935 0.2750 0.2689 0.2351 0.2376 0.2458 0.2458
0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.36622806
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400843.21618151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79648130
PAW double counting = 61294.87761439 -59673.49359954
entropy T*S EENTRO = 0.00119283
eigenvalues EBANDS = -2487.57025867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19414197 eV
energy without entropy = -417.19533479 energy(sigma->0) = -417.19453957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5823
total energy-change (2. order) :-0.4559947E-03 (-0.6878695E-06)
number of electron 674.0000008 magnetization -0.0003019
augmentation part 200.1538082 magnetization 0.0013791
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.217835 electrons x Angstroem
Tr[quadrupol] -14408.706834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction -19.461236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12993E-02 rms(broyden)= 0.12989E-02
rms(prec ) = 0.18657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
12.9085 8.6374 2.6637 2.5005 2.3660 1.5983 1.5983 1.8794 1.8794 1.8389
1.0284 0.8618 0.8618 0.8464 0.8464 0.7135 0.6397 0.5910 0.5910 0.5164
0.0610 0.4308 0.4173 0.3819 0.3614 0.1868 0.1655 0.1662 0.1696 0.1709
0.3334 0.3153 0.3065 0.2985 0.2750 0.2713 0.2692 0.2344 0.2362 0.2459
0.2455 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.18960101
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400843.75484813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79717452
PAW double counting = 61295.02083838 -59673.63768431
entropy T*S EENTRO = 0.00119271
eigenvalues EBANDS = -2486.85525332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19459796 eV
energy without entropy = -417.19579067 energy(sigma->0) = -417.19499553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4386
total energy-change (2. order) :-0.2491652E-03 (-0.2476030E-06)
number of electron 674.0000008 magnetization -0.0019718
augmentation part 200.1536908 magnetization -0.0007252
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.218761 electrons x Angstroem
Tr[quadrupol] -14408.717461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001400 eV
added-field ion interaction -19.544019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80940E-03 rms(broyden)= 0.80883E-03
rms(prec ) = 0.11801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
13.0428 8.5782 2.7087 2.4857 2.4857 1.6065 1.6065 2.0875 1.8245 1.8245
1.1927 0.9467 0.9467 0.7872 0.7872 0.7034 0.6760 0.6760 0.5935 0.5935
0.5223 0.0573 0.4025 0.4025 0.3819 0.3551 0.1865 0.1656 0.1662 0.1699
0.1707 0.3227 0.3146 0.3033 0.3014 0.2692 0.2752 0.2729 0.2341 0.2361
0.2459 0.2455 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.10680652
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400844.02105503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79740535
PAW double counting = 61295.11716057 -59673.73500094
entropy T*S EENTRO = 0.00119475
eigenvalues EBANDS = -2486.50573952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19484713 eV
energy without entropy = -417.19604187 energy(sigma->0) = -417.19524537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4577
total energy-change (2. order) :-0.1334459E-03 (-0.1872575E-06)
number of electron 674.0000008 magnetization -0.0022401
augmentation part 200.1537151 magnetization -0.0008594
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.220146 electrons x Angstroem
Tr[quadrupol] -14408.702486
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001418 eV
added-field ion interaction -20.324600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53617E-03 rms(broyden)= 0.53530E-03
rms(prec ) = 0.72058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
13.0456 8.7226 3.2588 2.5746 2.3968 1.6047 1.6047 2.1503 1.7672 1.7672
1.3373 0.9907 0.9907 0.8063 0.8063 0.7559 0.7045 0.7045 0.5864 0.5864
0.5284 0.0575 0.4911 0.4058 0.3832 0.3748 0.3503 0.1865 0.1656 0.1662
0.1699 0.1707 0.3227 0.3151 0.3061 0.2970 0.2750 0.2298 0.2689 0.2582
0.2357 0.2462 0.2451 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.32620782
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400844.39569500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79783625
PAW double counting = 61295.07515683 -59673.69356290
entropy T*S EENTRO = 0.00119705
eigenvalues EBANDS = -2485.35050180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19498057 eV
energy without entropy = -417.19617762 energy(sigma->0) = -417.19537959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.9241450E-04 (-0.1568270E-06)
number of electron 674.0000008 magnetization -0.0014417
augmentation part 200.1537240 magnetization -0.0001710
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.221292 electrons x Angstroem
Tr[quadrupol] -14408.717668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001433 eV
added-field ion interaction -20.430329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26843E-03 rms(broyden)= 0.26670E-03
rms(prec ) = 0.30649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
11.5004 5.3448 3.4069 2.3691 2.2311 1.6707 1.5777 1.5777 1.3055 1.3055
1.3601 0.9458 0.8855 0.7886 0.7886 0.6730 0.6730 0.6230 0.6230 0.0534
0.4591 0.4256 0.1709 0.1677 0.1677 0.1660 0.3799 0.3689 0.3557 0.3404
0.3138 0.3068 0.2955 0.2247 0.2347 0.2724 0.2682 0.2576 0.2449 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.22046347
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400844.71578062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79818593
PAW double counting = 61295.02522317 -59673.64395620
entropy T*S EENTRO = 0.00119917
eigenvalues EBANDS = -2484.92478907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19507299 eV
energy without entropy = -417.19627215 energy(sigma->0) = -417.19547271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4289
total energy-change (2. order) :-0.6824909E-04 (-0.1152116E-06)
number of electron 674.0000008 magnetization 0.0001490
augmentation part 200.1537417 magnetization 0.0010797
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.221363 electrons x Angstroem
Tr[quadrupol] -14409.196711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001434 eV
added-field ion interaction -11.190396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52061E-03 rms(broyden)= 0.51970E-03
rms(prec ) = 0.75137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
11.4530 6.2743 3.4128 2.4571 2.2429 1.7860 1.5804 1.5804 1.2760 1.2760
1.3899 0.9395 0.9095 0.7373 0.7373 0.7963 0.7963 0.6337 0.6051 0.0497
0.5044 0.4453 0.4453 0.3815 0.1707 0.1677 0.1677 0.1660 0.3647 0.3484
0.3205 0.3138 0.3021 0.2973 0.2243 0.2725 0.2682 0.2344 0.2553 0.2421
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.46039623
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400844.91139673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79842579
PAW double counting = 61295.00545524 -59673.62442939
entropy T*S EENTRO = 0.00120251
eigenvalues EBANDS = -2493.96917606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19514123 eV
energy without entropy = -417.19634375 energy(sigma->0) = -417.19554207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2752
total energy-change (2. order) :-0.2525218E-04 (-0.1885830E-07)
number of electron 674.0000008 magnetization 0.0007171
augmentation part 200.1537189 magnetization 0.0012265
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.221586 electrons x Angstroem
Tr[quadrupol] -14409.400810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001436 eV
added-field ion interaction -7.234925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28096E-03 rms(broyden)= 0.27935E-03
rms(prec ) = 0.38380E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1453
11.4365 6.5288 3.4367 2.5813 2.2600 1.8271 1.6002 1.6002 1.2715 1.2715
1.3921 1.0545 0.9443 0.8544 0.7437 0.7437 0.7504 0.6594 0.6038 0.6038
0.0496 0.4642 0.4346 0.3814 0.1707 0.1677 0.1677 0.1660 0.3645 0.3492
0.3284 0.3150 0.3038 0.2966 0.2201 0.2262 0.2361 0.2442 0.2520 0.2601
0.2725 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.41586348
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400844.96255749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79850526
PAW double counting = 61295.00472828 -59673.62376958
entropy T*S EENTRO = 0.00119932
eigenvalues EBANDS = -2497.87351693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19516649 eV
energy without entropy = -417.19636581 energy(sigma->0) = -417.19556626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2654
total energy-change (2. order) :-0.3689140E-04 (-0.1643648E-07)
number of electron 674.0000008 magnetization 0.0001866
augmentation part 200.1536967 magnetization 0.0004748
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.222057 electrons x Angstroem
Tr[quadrupol] -14409.504456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001443 eV
added-field ion interaction -5.262693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28719E-03 rms(broyden)= 0.28558E-03
rms(prec ) = 0.38507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
11.4401 6.7928 3.4525 2.6800 2.3315 1.8335 1.5915 1.5915 1.2889 1.2889
1.4788 1.1354 0.9380 0.8377 0.7825 0.7825 0.7527 0.7527 0.6367 0.0303
0.5926 0.4586 0.4405 0.4405 0.1805 0.1705 0.1677 0.1677 0.1659 0.3813
0.3624 0.3490 0.3308 0.2240 0.3128 0.3032 0.2954 0.2356 0.2725 0.2681
0.2440 0.2547 0.2486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38808967
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400845.00227127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79850679
PAW double counting = 61294.99709806 -59673.61615438
entropy T*S EENTRO = 0.00119761
eigenvalues EBANDS = -2499.80605104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19520338 eV
energy without entropy = -417.19640099 energy(sigma->0) = -417.19560258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2873
total energy-change (2. order) :-0.4751683E-04 (-0.2638048E-07)
number of electron 674.0000008 magnetization -0.0003109
augmentation part 200.1536956 magnetization 0.0000124
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.222642 electrons x Angstroem
Tr[quadrupol] -14409.509358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001450 eV
added-field ion interaction -5.276552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45883E-03 rms(broyden)= 0.45783E-03
rms(prec ) = 0.67136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
11.4458 6.9630 3.6074 2.7413 2.4837 1.8084 1.8084 1.4136 1.4136 1.4877
1.4877 1.2361 0.9452 0.8724 0.8724 0.7599 0.7599 0.7601 0.6402 0.5708
0.5708 0.0198 0.4738 0.4613 0.4003 0.3841 0.1743 0.1658 0.1676 0.1676
0.1702 0.3624 0.3472 0.3228 0.3142 0.3015 0.2952 0.2252 0.2355 0.2721
0.2689 0.2558 0.2441 0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.37422328
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400845.06801377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79854557
PAW double counting = 61294.97071884 -59673.58976207
entropy T*S EENTRO = 0.00119635
eigenvalues EBANDS = -2499.72654026
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19525090 eV
energy without entropy = -417.19644725 energy(sigma->0) = -417.19564968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2621
total energy-change (2. order) :-0.2684178E-04 (-0.1691164E-07)
number of electron 674.0000008 magnetization 0.0006271
augmentation part 200.1537046 magnetization 0.0010065
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.222886 electrons x Angstroem
Tr[quadrupol] -14409.478100
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001453 eV
added-field ion interaction -5.947341 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38627E-03 rms(broyden)= 0.38510E-03
rms(prec ) = 0.56950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
11.2466 6.2226 3.2453 3.0726 2.5525 1.9635 1.7737 1.5264 1.5264 1.4166
0.9603 0.9603 0.9538 0.7830 0.7830 0.7137 0.0142 0.6325 0.5395 0.5395
0.4510 0.1756 0.1724 0.1660 0.1672 0.3955 0.3853 0.3706 0.3469 0.3208
0.3208 0.2267 0.2355 0.2974 0.2992 0.2825 0.2712 0.2501 0.2483 0.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.70343142
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400845.09663028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79858013
PAW double counting = 61294.95197897 -59673.57090337
entropy T*S EENTRO = 0.00119703
eigenvalues EBANDS = -2499.02731281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19527774 eV
energy without entropy = -417.19647477 energy(sigma->0) = -417.19567675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) :-0.2161611E-04 (-0.3344515E-07)
number of electron 674.0000008 magnetization 0.0002763
augmentation part 200.1537164 magnetization 0.0003396
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.223232 electrons x Angstroem
Tr[quadrupol] -14409.448218
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction -6.622626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35314E-03 rms(broyden)= 0.35186E-03
rms(prec ) = 0.52559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
11.2780 6.1733 3.6196 3.1413 2.5452 1.9731 1.8338 1.5340 1.5340 1.3910
1.0493 0.9665 0.8860 0.8860 0.7914 0.7113 0.0142 0.6262 0.6262 0.5576
0.4647 0.4413 0.1756 0.1720 0.1671 0.1659 0.3866 0.3866 0.3602 0.3420
0.2200 0.3176 0.3176 0.2989 0.2933 0.2348 0.2803 0.2710 0.2462 0.2494
0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.02814118
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400845.14579717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79870266
PAW double counting = 61294.92809047 -59673.54683701
entropy T*S EENTRO = 0.00119706
eigenvalues EBANDS = -2498.30317773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19529935 eV
energy without entropy = -417.19649642 energy(sigma->0) = -417.19569837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2467
total energy-change (2. order) :-0.1222749E-04 (-0.8476986E-08)
number of electron 674.0000008 magnetization 0.0000276
augmentation part 200.1537281 magnetization 0.0001463
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.223194 electrons x Angstroem
Tr[quadrupol] -14409.414205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001457 eV
added-field ion interaction -7.287411 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22156E-03 rms(broyden)= 0.21951E-03
rms(prec ) = 0.32660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
11.2817 6.1694 3.9467 3.1384 2.5510 1.9740 1.8381 1.5415 1.5415 1.3597
1.2214 0.9605 0.9160 0.9160 0.7889 0.6978 0.6978 0.0097 0.6419 0.5566
0.4871 0.4468 0.1756 0.1720 0.1671 0.1658 0.3863 0.3863 0.3660 0.2146
0.3419 0.2309 0.3316 0.3218 0.3096 0.2997 0.2455 0.2485 0.2538 0.2856
0.2804 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.36335732
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400845.12805276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79864251
PAW double counting = 61294.93150725 -59673.55022956
entropy T*S EENTRO = 0.00119806
eigenvalues EBANDS = -2497.65611558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19531158 eV
energy without entropy = -417.19650964 energy(sigma->0) = -417.19571093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2475
total energy-change (2. order) :-0.9400341E-05 (-0.1021794E-07)
number of electron 674.0000008 magnetization 0.0000276
augmentation part 200.1537281 magnetization 0.0001463
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.223173 electrons x Angstroem
Tr[quadrupol] -14409.380808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001457 eV
added-field ion interaction -7.952590 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.69817842
Ewald energy TEWEN = 350902.09374786
-Hartree energ DENC = -400845.12075919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.79859966
PAW double counting = 61294.93334591 -59673.55204435
entropy T*S EENTRO = 0.00119865
eigenvalues EBANDS = -2496.99822124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19532098 eV
energy without entropy = -417.19651963 energy(sigma->0) = -417.19572053
--------------------------------------------------------------------------------------------------------
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 -73.7836 2 -73.7815 3 -73.7881 4 -73.7742 5 -73.7823
6 -73.7594 7 -73.7791 8 -73.7774 9 -73.7690 10 -73.7767
11 -73.7794 12 -73.7816 13 -73.7662 14 -73.7763 15 -73.7774
16 -73.7611 17 -74.3042 18 -74.2964 19 -74.3076 20 -74.2972
21 -74.2995 22 -74.2998 23 -74.2939 24 -74.2792 25 -74.3030
26 -74.3081 27 -74.2956 28 -74.2870 29 -74.3123 30 -74.3080
31 -74.2769 32 -74.3110 33 -74.3175 34 -74.2908 35 -74.3313
36 -74.3069 37 -74.2963 38 -74.3056 39 -74.3021 40 -74.3037
41 -74.3018 42 -74.3191 43 -74.3118 44 -74.2989 45 -74.2943
46 -74.3056 47 -74.3085 48 -74.2953 49 -73.9306 50 -73.7643
51 -73.9968 52 -73.7775 53 -73.7922 54 -73.8066 55 -73.7924
56 -73.8162 57 -73.7746 58 -73.7880 59 -73.8020 60 -73.8038
61 -73.8220 62 -73.7820 63 -73.8257 64 -73.8173 65 -41.1765
66 -40.2577 67 -39.5018 68 -40.2153 69 -77.6984 70 -76.7051
71 -76.0575 72 -76.9206 73 -95.0452
E-fermi : -0.1340 XC(G=0): -5.1533 alpha+bet : -5.3956
Fermi energy: -0.1340384081
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3513 1.00000
2 -22.0491 1.00000
3 -20.9791 1.00000
4 -19.9799 1.00000
5 -10.9689 1.00000
6 -9.7370 1.00000
7 -9.4662 1.00000
8 -9.1569 1.00000
9 -8.3762 1.00000
10 -7.9090 1.00000
11 -7.8997 1.00000
12 -7.8972 1.00000
13 -7.8937 1.00000
14 -7.8924 1.00000
15 -7.8873 1.00000
16 -7.3212 1.00000
17 -7.2323 1.00000
18 -7.2065 1.00000
19 -6.9769 1.00000
20 -6.9677 1.00000
21 -6.9629 1.00000
22 -6.8583 1.00000
23 -6.8286 1.00000
24 -6.8220 1.00000
25 -6.8208 1.00000
26 -6.8141 1.00000
27 -6.8104 1.00000
28 -6.8031 1.00000
29 -6.8006 1.00000
30 -6.7969 1.00000
31 -6.7664 1.00000
32 -6.6380 1.00000
33 -6.5344 1.00000
34 -6.3655 1.00000
35 -6.3602 1.00000
36 -6.3568 1.00000
37 -6.0748 1.00000
38 -6.0671 1.00000
39 -6.0622 1.00000
40 -6.0605 1.00000
41 -6.0564 1.00000
42 -6.0546 1.00000
43 -6.0523 1.00000
44 -6.0517 1.00000
45 -6.0502 1.00000
46 -6.0494 1.00000
47 -6.0481 1.00000
48 -6.0465 1.00000
49 -6.0449 1.00000
50 -6.0428 1.00000
51 -6.0398 1.00000
52 -5.9568 1.00000
53 -5.9525 1.00000
54 -5.9507 1.00000
55 -5.9059 1.00000
56 -5.9027 1.00000
57 -5.8944 1.00000
58 -5.8872 1.00000
59 -5.8861 1.00000
60 -5.8837 1.00000
61 -5.7327 1.00000
62 -5.7095 1.00000
63 -5.6994 1.00000
64 -5.6966 1.00000
65 -5.6926 1.00000
66 -5.6905 1.00000
67 -5.5849 1.00000
68 -5.5735 1.00000
69 -5.5701 1.00000
70 -5.5681 1.00000
71 -5.5659 1.00000
72 -5.5644 1.00000
73 -5.4340 1.00000
74 -5.2294 1.00000
75 -5.2223 1.00000
76 -5.2208 1.00000
77 -5.2179 1.00000
78 -5.2158 1.00000
79 -5.2122 1.00000
80 -5.1352 1.00000
81 -5.1264 1.00000
82 -5.1225 1.00000
83 -5.0944 1.00000
84 -5.0602 1.00000
85 -5.0586 1.00000
86 -5.0563 1.00000
87 -5.0536 1.00000
88 -5.0247 1.00000
89 -5.0238 1.00000
90 -5.0182 1.00000
91 -5.0163 1.00000
92 -5.0123 1.00000
93 -5.0093 1.00000
94 -4.9997 1.00000
95 -4.7652 1.00000
96 -4.6296 1.00000
97 -4.6120 1.00000
98 -4.6090 1.00000
99 -4.6021 1.00000
100 -4.5982 1.00000
101 -4.5836 1.00000
102 -4.5643 1.00000
103 -4.5615 1.00000
104 -4.5584 1.00000
105 -4.5526 1.00000
106 -4.5496 1.00000
107 -4.5452 1.00000
108 -4.5442 1.00000
109 -4.5421 1.00000
110 -4.5389 1.00000
111 -4.5348 1.00000
112 -4.5276 1.00000
113 -4.4814 1.00000
114 -4.4168 1.00000
115 -4.4150 1.00000
116 -4.4132 1.00000
117 -4.4077 1.00000
118 -4.4035 1.00000
119 -4.3643 1.00000
120 -4.2259 1.00000
121 -4.1354 1.00000
122 -4.1316 1.00000
123 -4.1282 1.00000
124 -4.1195 1.00000
125 -4.1164 1.00000
126 -4.1144 1.00000
127 -4.1121 1.00000
128 -4.1092 1.00000
129 -4.0442 1.00000
130 -4.0406 1.00000
131 -4.0344 1.00000
132 -3.9994 1.00000
133 -3.9918 1.00000
134 -3.9712 1.00000
135 -3.9649 1.00000
136 -3.9628 1.00000
137 -3.9589 1.00000
138 -3.9562 1.00000
139 -3.8976 1.00000
140 -3.8323 1.00000
141 -3.8253 1.00000
142 -3.8168 1.00000
143 -3.8156 1.00000
144 -3.8130 1.00000
145 -3.8032 1.00000
146 -3.8000 1.00000
147 -3.7980 1.00000
148 -3.7748 1.00000
149 -3.6885 1.00000
150 -3.6868 1.00000
151 -3.5939 1.00000
152 -3.5873 1.00000
153 -3.5841 1.00000
154 -3.5803 1.00000
155 -3.5771 1.00000
156 -3.5700 1.00000
157 -3.4987 1.00000
158 -3.4911 1.00000
159 -3.4865 1.00000
160 -3.4353 1.00000
161 -3.3481 1.00000
162 -3.3363 1.00000
163 -3.3345 1.00000
164 -3.3326 1.00000
165 -3.3296 1.00000
166 -3.3216 1.00000
167 -3.2613 1.00000
168 -3.2535 1.00000
169 -3.2399 1.00000
170 -3.2373 1.00000
171 -3.2242 1.00000
172 -3.2233 1.00000
173 -3.2150 1.00000
174 -3.2120 1.00000
175 -3.1698 1.00000
176 -3.1657 1.00000
177 -3.1475 1.00000
178 -3.1423 1.00000
179 -3.1382 1.00000
180 -3.1354 1.00000
181 -3.1341 1.00000
182 -3.1323 1.00000
183 -3.1308 1.00000
184 -3.1285 1.00000
185 -3.1262 1.00000
186 -3.1228 1.00000
187 -3.1223 1.00000
188 -3.1207 1.00000
189 -3.1195 1.00000
190 -3.1181 1.00000
191 -3.1131 1.00000
192 -3.1106 1.00000
193 -3.1062 1.00000
194 -3.0882 1.00000
195 -3.0381 1.00000
196 -3.0049 1.00000
197 -3.0006 1.00000
198 -2.9965 1.00000
199 -2.9909 1.00000
200 -2.9887 1.00000
201 -2.9818 1.00000
202 -2.9529 1.00000
203 -2.9452 1.00000
204 -2.9350 1.00000
205 -2.9219 1.00000
206 -2.9131 1.00000
207 -2.9017 1.00000
208 -2.8627 1.00000
209 -2.8411 1.00000
210 -2.8405 1.00000
211 -2.8252 1.00000
212 -2.8147 1.00000
213 -2.8099 1.00000
214 -2.8003 1.00000
215 -2.7944 1.00000
216 -2.7830 1.00000
217 -2.6605 1.00000
218 -2.5732 1.00000
219 -2.4342 1.00000
220 -2.4295 1.00000
221 -2.4266 1.00000
222 -2.4234 1.00000
223 -2.4205 1.00000
224 -2.4144 1.00000
225 -2.3652 1.00000
226 -2.3604 1.00000
227 -2.3600 1.00000
228 -2.3568 1.00000
229 -2.3542 1.00000
230 -2.3515 1.00000
231 -2.3068 1.00000
232 -2.3020 1.00000
233 -2.2971 1.00000
234 -2.2457 1.00000
235 -2.2371 1.00000
236 -2.2193 1.00000
237 -2.1612 1.00000
238 -2.1579 1.00000
239 -2.1564 1.00000
240 -2.1488 1.00000
241 -2.1482 1.00000
242 -2.1337 1.00000
243 -2.0734 1.00000
244 -2.0702 1.00000
245 -2.0681 1.00000
246 -2.0656 1.00000
247 -2.0387 1.00000
248 -1.9649 1.00000
249 -1.7919 1.00000
250 -1.7835 1.00000
251 -1.7776 1.00000
252 -1.7607 1.00000
253 -1.7588 1.00000
254 -1.7567 1.00000
255 -1.7218 1.00000
256 -1.7112 1.00000
257 -1.7058 1.00000
258 -1.6909 1.00000
259 -1.6858 1.00000
260 -1.6834 1.00000
261 -1.6800 1.00000
262 -1.6738 1.00000
263 -1.6527 1.00000
264 -1.6507 1.00000
265 -1.6479 1.00000
266 -1.6442 1.00000
267 -1.6414 1.00000
268 -1.6363 1.00000
269 -1.4857 1.00000
270 -1.4822 1.00000
271 -1.4798 1.00000
272 -1.4675 1.00000
273 -1.4592 1.00000
274 -1.4554 1.00000
275 -1.4262 1.00000
276 -1.4207 1.00000
277 -1.4099 1.00000
278 -1.4057 1.00000
279 -1.3937 1.00000
280 -1.3746 1.00000
281 -1.3577 1.00000
282 -1.3550 1.00000
283 -1.3520 1.00000
284 -1.3446 1.00000
285 -1.3257 1.00000
286 -1.3184 1.00000
287 -1.3031 1.00000
288 -1.2072 1.00000
289 -1.2034 1.00000
290 -1.1923 1.00000
291 -1.1888 1.00000
292 -1.1868 1.00000
293 -1.1821 1.00000
294 -1.1721 1.00000
295 -1.0892 1.00000
296 -1.0827 1.00000
297 -1.0775 1.00000
298 -0.9048 1.00000
299 -0.8978 1.00000
300 -0.8585 1.00000
301 -0.6933 1.00000
302 -0.6856 1.00000
303 -0.6739 1.00000
304 -0.6681 1.00000
305 -0.6648 1.00000
306 -0.6627 1.00000
307 -0.6114 1.00000
308 -0.6073 1.00000
309 -0.5698 1.00000
310 -0.4807 1.00000
311 -0.4724 1.00000
312 -0.4684 1.00000
313 -0.4633 1.00000
314 -0.4414 1.00000
315 -0.4063 1.00000
316 -0.3585 1.00000
317 -0.3460 1.00000
318 -0.3018 1.00001
319 -0.2705 1.00039
320 -0.2673 1.00054
321 -0.2633 1.00079
322 -0.1624 0.90514
323 -0.1549 0.82094
324 -0.1101 0.14171
325 -0.1074 0.11243
326 -0.0978 0.03204
327 -0.0955 0.01754
328 -0.0939 0.00916
329 -0.0907 -0.00514
330 -0.0885 -0.01310
331 -0.0866 -0.01903
332 -0.0843 -0.02450
333 -0.0838 -0.02557
334 -0.0772 -0.03410
335 -0.0625 -0.03062
336 -0.0351 -0.00853
337 -0.0334 -0.00767
338 -0.0309 -0.00650
339 0.1015 -0.00000
340 0.1211 -0.00000
341 0.1260 -0.00000
342 0.1312 -0.00000
343 0.1454 -0.00000
344 0.1481 -0.00000
345 0.1485 -0.00000
346 0.1563 -0.00000
347 0.1619 -0.00000
348 0.1649 -0.00000
349 0.1666 -0.00000
350 0.1707 -0.00000
351 0.1735 -0.00000
352 0.1914 -0.00000
353 0.2812 -0.00000
354 0.4322 -0.00000
355 0.4390 -0.00000
356 0.4470 -0.00000
357 0.4821 -0.00000
358 0.4826 -0.00000
359 0.4835 -0.00000
360 0.4948 -0.00000
361 0.5959 -0.00000
362 0.8066 -0.00000
363 0.8161 -0.00000
364 0.8557 -0.00000
365 1.9280 0.00000
366 1.9305 0.00000
367 1.9332 0.00000
368 1.9344 0.00000
369 1.9348 0.00000
370 1.9360 0.00000
371 2.1793 0.00000
372 2.1987 0.00000
373 2.2270 0.00000
374 2.2394 0.00000
375 2.2475 0.00000
376 2.2624 0.00000
377 2.2681 0.00000
378 2.2759 0.00000
379 2.4028 0.00000
380 2.4543 0.00000
381 2.4595 0.00000
382 2.4656 0.00000
383 2.4698 0.00000
384 2.4826 0.00000
385 2.5177 0.00000
386 2.5985 0.00000
387 2.6065 0.00000
388 2.6271 0.00000
389 2.9375 0.00000
390 2.9424 0.00000
391 2.9555 0.00000
392 3.5302 0.00000
393 3.5611 0.00000
394 3.5705 0.00000
395 3.5814 0.00000
396 3.6172 0.00000
397 3.6650 0.00000
398 4.1629 0.00000
399 4.3438 0.00000
400 4.4102 0.00000
401 4.5121 0.00000
402 4.5524 0.00000
403 4.6049 0.00000
404 4.7027 0.00000
405 4.7736 0.00000
406 4.9724 0.00000
407 5.1802 0.00000
408 5.2912 0.00000
409 5.3906 0.00000
410 5.4116 0.00000
411 5.4382 0.00000
412 5.4642 0.00000
413 5.5081 0.00000
414 5.5400 0.00000
415 5.6881 0.00000
416 5.8030 0.00000
417 5.8445 0.00000
418 5.9193 0.00000
419 5.9286 0.00000
420 5.9560 0.00000
421 6.0259 0.00000
422 6.0831 0.00000
423 6.1164 0.00000
424 6.2701 0.00000
425 6.3012 0.00000
426 6.4153 0.00000
427 6.4410 0.00000
428 6.4516 0.00000
429 6.5221 0.00000
430 6.5359 0.00000
431 6.5986 0.00000
432 6.7014 0.00000
433 6.7654 0.00000
434 6.7788 0.00000
435 6.8154 0.00000
436 6.8341 0.00000
437 6.9153 0.00000
438 7.0407 0.00000
439 7.0734 0.00000
440 7.1756 0.00000
441 7.2142 0.00000
442 7.2375 0.00000
443 7.2488 0.00000
444 7.2566 0.00000
445 7.2800 0.00000
446 7.3205 0.00000
447 7.3500 0.00000
448 7.4346 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3513 1.00000
2 -22.0490 1.00000
3 -20.9790 1.00000
4 -19.9799 1.00000
5 -10.9689 1.00000
6 -9.4962 1.00000
7 -9.4635 1.00000
8 -9.1565 1.00000
9 -8.8128 1.00000
10 -8.2055 1.00000
11 -8.2001 1.00000
12 -8.1363 1.00000
13 -7.5061 1.00000
14 -7.3251 1.00000
15 -7.3116 1.00000
16 -7.2688 1.00000
17 -7.1814 1.00000
18 -7.0214 1.00000
19 -6.9793 1.00000
20 -6.9772 1.00000
21 -6.9682 1.00000
22 -6.9647 1.00000
23 -6.8446 1.00000
24 -6.7964 1.00000
25 -6.7756 1.00000
26 -6.7377 1.00000
27 -6.6406 1.00000
28 -6.6376 1.00000
29 -6.6348 1.00000
30 -6.6001 1.00000
31 -6.5720 1.00000
32 -6.5693 1.00000
33 -6.5350 1.00000
34 -6.4708 1.00000
35 -6.4631 1.00000
36 -6.4353 1.00000
37 -6.3574 1.00000
38 -6.3534 1.00000
39 -6.3413 1.00000
40 -6.2501 1.00000
41 -6.2367 1.00000
42 -6.2350 1.00000
43 -6.2108 1.00000
44 -6.2075 1.00000
45 -6.1060 1.00000
46 -6.0973 1.00000
47 -6.0843 1.00000
48 -6.0473 1.00000
49 -6.0004 1.00000
50 -5.9937 1.00000
51 -5.9292 1.00000
52 -5.9253 1.00000
53 -5.9050 1.00000
54 -5.8971 1.00000
55 -5.8790 1.00000
56 -5.8752 1.00000
57 -5.8610 1.00000
58 -5.8470 1.00000
59 -5.8372 1.00000
60 -5.8331 1.00000
61 -5.8282 1.00000
62 -5.8239 1.00000
63 -5.8189 1.00000
64 -5.8162 1.00000
65 -5.7404 1.00000
66 -5.7360 1.00000
67 -5.6722 1.00000
68 -5.6619 1.00000
69 -5.6065 1.00000
70 -5.5997 1.00000
71 -5.5683 1.00000
72 -5.5204 1.00000
73 -5.4901 1.00000
74 -5.4770 1.00000
75 -5.4748 1.00000
76 -5.4103 1.00000
77 -5.4048 1.00000
78 -5.3569 1.00000
79 -5.2851 1.00000
80 -5.2802 1.00000
81 -5.1748 1.00000
82 -5.1660 1.00000
83 -5.1066 1.00000
84 -5.1014 1.00000
85 -5.0665 1.00000
86 -5.0547 1.00000
87 -5.0420 1.00000
88 -4.9619 1.00000
89 -4.9537 1.00000
90 -4.9387 1.00000
91 -4.9283 1.00000
92 -4.9030 1.00000
93 -4.8841 1.00000
94 -4.8717 1.00000
95 -4.8618 1.00000
96 -4.8264 1.00000
97 -4.7799 1.00000
98 -4.7620 1.00000
99 -4.7420 1.00000
100 -4.7045 1.00000
101 -4.6905 1.00000
102 -4.6601 1.00000
103 -4.6543 1.00000
104 -4.6294 1.00000
105 -4.6206 1.00000
106 -4.5926 1.00000
107 -4.5732 1.00000
108 -4.5559 1.00000
109 -4.5112 1.00000
110 -4.4958 1.00000
111 -4.4737 1.00000
112 -4.4597 1.00000
113 -4.4380 1.00000
114 -4.4322 1.00000
115 -4.3860 1.00000
116 -4.3805 1.00000
117 -4.3409 1.00000
118 -4.2763 1.00000
119 -4.2465 1.00000
120 -4.2446 1.00000
121 -4.2064 1.00000
122 -4.2045 1.00000
123 -4.1431 1.00000
124 -4.1318 1.00000
125 -4.1041 1.00000
126 -4.0548 1.00000
127 -4.0439 1.00000
128 -4.0434 1.00000
129 -4.0339 1.00000
130 -4.0092 1.00000
131 -3.9718 1.00000
132 -3.9402 1.00000
133 -3.9367 1.00000
134 -3.9357 1.00000
135 -3.9298 1.00000
136 -3.9000 1.00000
137 -3.8867 1.00000
138 -3.8721 1.00000
139 -3.8589 1.00000
140 -3.8383 1.00000
141 -3.8263 1.00000
142 -3.8109 1.00000
143 -3.8054 1.00000
144 -3.7707 1.00000
145 -3.7618 1.00000
146 -3.7181 1.00000
147 -3.6566 1.00000
148 -3.6426 1.00000
149 -3.6383 1.00000
150 -3.6294 1.00000
151 -3.6224 1.00000
152 -3.6165 1.00000
153 -3.5975 1.00000
154 -3.5610 1.00000
155 -3.5476 1.00000
156 -3.5339 1.00000
157 -3.5103 1.00000
158 -3.5036 1.00000
159 -3.4809 1.00000
160 -3.4754 1.00000
161 -3.4473 1.00000
162 -3.4364 1.00000
163 -3.4289 1.00000
164 -3.4265 1.00000
165 -3.4130 1.00000
166 -3.4062 1.00000
167 -3.4023 1.00000
168 -3.3777 1.00000
169 -3.3662 1.00000
170 -3.3616 1.00000
171 -3.3134 1.00000
172 -3.3060 1.00000
173 -3.3033 1.00000
174 -3.2839 1.00000
175 -3.2711 1.00000
176 -3.2605 1.00000
177 -3.2505 1.00000
178 -3.2391 1.00000
179 -3.2293 1.00000
180 -3.2241 1.00000
181 -3.2091 1.00000
182 -3.1757 1.00000
183 -3.1488 1.00000
184 -3.1419 1.00000
185 -3.1276 1.00000
186 -3.1116 1.00000
187 -3.1053 1.00000
188 -3.0895 1.00000
189 -3.0886 1.00000
190 -3.0772 1.00000
191 -3.0683 1.00000
192 -3.0643 1.00000
193 -3.0607 1.00000
194 -3.0455 1.00000
195 -3.0391 1.00000
196 -3.0296 1.00000
197 -3.0200 1.00000
198 -2.9930 1.00000
199 -2.9619 1.00000
200 -2.9582 1.00000
201 -2.8825 1.00000
202 -2.8701 1.00000
203 -2.8309 1.00000
204 -2.7947 1.00000
205 -2.7832 1.00000
206 -2.7607 1.00000
207 -2.7586 1.00000
208 -2.7460 1.00000
209 -2.7166 1.00000
210 -2.6579 1.00000
211 -2.6448 1.00000
212 -2.6414 1.00000
213 -2.6365 1.00000
214 -2.6244 1.00000
215 -2.5803 1.00000
216 -2.4966 1.00000
217 -2.4836 1.00000
218 -2.4758 1.00000
219 -2.4701 1.00000
220 -2.4451 1.00000
221 -2.4311 1.00000
222 -2.3234 1.00000
223 -2.3129 1.00000
224 -2.3106 1.00000
225 -2.3018 1.00000
226 -2.2995 1.00000
227 -2.2948 1.00000
228 -2.2897 1.00000
229 -2.2876 1.00000
230 -2.2711 1.00000
231 -2.2694 1.00000
232 -2.2589 1.00000
233 -2.2272 1.00000
234 -2.2098 1.00000
235 -2.1999 1.00000
236 -2.1870 1.00000
237 -2.1816 1.00000
238 -2.1064 1.00000
239 -2.1024 1.00000
240 -2.0907 1.00000
241 -2.0810 1.00000
242 -2.0486 1.00000
243 -2.0339 1.00000
244 -2.0120 1.00000
245 -1.9697 1.00000
246 -1.9216 1.00000
247 -1.8973 1.00000
248 -1.8823 1.00000
249 -1.8589 1.00000
250 -1.8478 1.00000
251 -1.8256 1.00000
252 -1.8192 1.00000
253 -1.7476 1.00000
254 -1.7292 1.00000
255 -1.7154 1.00000
256 -1.6983 1.00000
257 -1.6443 1.00000
258 -1.6352 1.00000
259 -1.5597 1.00000
260 -1.5345 1.00000
261 -1.5312 1.00000
262 -1.5159 1.00000
263 -1.5086 1.00000
264 -1.4968 1.00000
265 -1.4902 1.00000
266 -1.4497 1.00000
267 -1.4409 1.00000
268 -1.3612 1.00000
269 -1.3492 1.00000
270 -1.3287 1.00000
271 -1.3265 1.00000
272 -1.3175 1.00000
273 -1.3013 1.00000
274 -1.2762 1.00000
275 -1.2624 1.00000
276 -1.2484 1.00000
277 -1.2404 1.00000
278 -1.2350 1.00000
279 -1.2300 1.00000
280 -1.2253 1.00000
281 -1.2012 1.00000
282 -1.1902 1.00000
283 -1.1790 1.00000
284 -1.1577 1.00000
285 -1.1366 1.00000
286 -1.1276 1.00000
287 -1.1112 1.00000
288 -1.0818 1.00000
289 -1.0672 1.00000
290 -1.0345 1.00000
291 -1.0284 1.00000
292 -0.9864 1.00000
293 -0.9725 1.00000
294 -0.9701 1.00000
295 -0.9676 1.00000
296 -0.9536 1.00000
297 -0.9190 1.00000
298 -0.8155 1.00000
299 -0.8031 1.00000
300 -0.7740 1.00000
301 -0.7593 1.00000
302 -0.7502 1.00000
303 -0.7445 1.00000
304 -0.7274 1.00000
305 -0.6982 1.00000
306 -0.6819 1.00000
307 -0.6421 1.00000
308 -0.6303 1.00000
309 -0.6152 1.00000
310 -0.5789 1.00000
311 -0.5659 1.00000
312 -0.5609 1.00000
313 -0.5475 1.00000
314 -0.5133 1.00000
315 -0.4990 1.00000
316 -0.4962 1.00000
317 -0.4555 1.00000
318 -0.4473 1.00000
319 -0.4411 1.00000
320 -0.4160 1.00000
321 -0.3884 1.00000
322 -0.3803 1.00000
323 -0.3465 1.00000
324 -0.3385 1.00000
325 -0.3235 1.00000
326 -0.3173 1.00000
327 -0.3128 1.00000
328 -0.3024 1.00001
329 -0.2986 1.00002
330 -0.2677 1.00051
331 -0.2644 1.00070
332 -0.2565 1.00145
333 -0.2511 1.00229
334 -0.2414 1.00484
335 -0.2376 1.00632
336 -0.1971 1.03526
337 -0.1510 0.76930
338 -0.1270 0.38286
339 -0.1207 0.28358
340 -0.1116 0.15992
341 -0.0692 -0.03474
342 -0.0615 -0.02980
343 -0.0556 -0.02450
344 -0.0549 -0.02383
345 -0.0485 -0.01811
346 -0.0444 -0.01469
347 -0.0203 -0.00299
348 -0.0174 -0.00236
349 0.1020 -0.00000
350 0.1353 -0.00000
351 0.1364 -0.00000
352 0.1736 -0.00000
353 0.1790 -0.00000
354 0.2009 -0.00000
355 0.2080 -0.00000
356 0.2143 -0.00000
357 0.3967 -0.00000
358 0.5025 -0.00000
359 0.5236 -0.00000
360 0.5408 -0.00000
361 0.5444 -0.00000
362 0.6449 -0.00000
363 0.6880 -0.00000
364 0.7204 -0.00000
365 0.7315 -0.00000
366 0.8243 -0.00000
367 1.3486 0.00000
368 1.4753 0.00000
369 1.4827 0.00000
370 1.5488 0.00000
371 1.6465 0.00000
372 1.7477 0.00000
373 1.7945 0.00000
374 1.8488 0.00000
375 1.8506 0.00000
376 1.9370 0.00000
377 2.0422 0.00000
378 2.1711 0.00000
379 2.1832 0.00000
380 2.3540 0.00000
381 2.3650 0.00000
382 2.8057 0.00000
383 2.8433 0.00000
384 2.8607 0.00000
385 2.8905 0.00000
386 3.0294 0.00000
387 3.1470 0.00000
388 3.3937 0.00000
389 3.3962 0.00000
390 3.4266 0.00000
391 3.4487 0.00000
392 3.8218 0.00000
393 3.8760 0.00000
394 3.9502 0.00000
395 4.0338 0.00000
396 4.1081 0.00000
397 4.1686 0.00000
398 4.1944 0.00000
399 4.3154 0.00000
400 4.3359 0.00000
401 4.4891 0.00000
402 4.7392 0.00000
403 4.9206 0.00000
404 5.1211 0.00000
405 5.1272 0.00000
406 5.1422 0.00000
407 5.2715 0.00000
408 5.3335 0.00000
409 5.3608 0.00000
410 5.4421 0.00000
411 5.5022 0.00000
412 5.5460 0.00000
413 5.6039 0.00000
414 5.6679 0.00000
415 5.7556 0.00000
416 5.8157 0.00000
417 5.8406 0.00000
418 5.8806 0.00000
419 5.9106 0.00000
420 6.0006 0.00000
421 6.0267 0.00000
422 6.0439 0.00000
423 6.0612 0.00000
424 6.0691 0.00000
425 6.0783 0.00000
426 6.1246 0.00000
427 6.1830 0.00000
428 6.2015 0.00000
429 6.2669 0.00000
430 6.3898 0.00000
431 6.4539 0.00000
432 6.4805 0.00000
433 6.5301 0.00000
434 6.6446 0.00000
435 6.7598 0.00000
436 6.8064 0.00000
437 6.8206 0.00000
438 6.8349 0.00000
439 6.8522 0.00000
440 6.8698 0.00000
441 6.8733 0.00000
442 6.9260 0.00000
443 6.9724 0.00000
444 7.0106 0.00000
445 7.0344 0.00000
446 7.0868 0.00000
447 7.1907 0.00000
448 7.2115 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3513 1.00000
2 -22.0490 1.00000
3 -20.9790 1.00000
4 -19.9799 1.00000
5 -10.9689 1.00000
6 -9.4961 1.00000
7 -9.4635 1.00000
8 -9.1564 1.00000
9 -8.8129 1.00000
10 -8.2056 1.00000
11 -8.1999 1.00000
12 -8.1363 1.00000
13 -7.5037 1.00000
14 -7.3265 1.00000
15 -7.3103 1.00000
16 -7.2728 1.00000
17 -7.1846 1.00000
18 -7.0217 1.00000
19 -6.9818 1.00000
20 -6.9784 1.00000
21 -6.9657 1.00000
22 -6.9638 1.00000
23 -6.8299 1.00000
24 -6.7969 1.00000
25 -6.7827 1.00000
26 -6.7375 1.00000
27 -6.6413 1.00000
28 -6.6379 1.00000
29 -6.6334 1.00000
30 -6.5982 1.00000
31 -6.5721 1.00000
32 -6.5694 1.00000
33 -6.5343 1.00000
34 -6.4722 1.00000
35 -6.4652 1.00000
36 -6.4381 1.00000
37 -6.3577 1.00000
38 -6.3538 1.00000
39 -6.3437 1.00000
40 -6.2510 1.00000
41 -6.2379 1.00000
42 -6.2333 1.00000
43 -6.2114 1.00000
44 -6.2052 1.00000
45 -6.1062 1.00000
46 -6.0979 1.00000
47 -6.0859 1.00000
48 -6.0460 1.00000
49 -5.9961 1.00000
50 -5.9930 1.00000
51 -5.9324 1.00000
52 -5.9242 1.00000
53 -5.9022 1.00000
54 -5.8977 1.00000
55 -5.8799 1.00000
56 -5.8744 1.00000
57 -5.8620 1.00000
58 -5.8474 1.00000
59 -5.8354 1.00000
60 -5.8323 1.00000
61 -5.8255 1.00000
62 -5.8234 1.00000
63 -5.8199 1.00000
64 -5.8156 1.00000
65 -5.7426 1.00000
66 -5.7346 1.00000
67 -5.6720 1.00000
68 -5.6628 1.00000
69 -5.6088 1.00000
70 -5.5972 1.00000
71 -5.5686 1.00000
72 -5.5245 1.00000
73 -5.4898 1.00000
74 -5.4752 1.00000
75 -5.4737 1.00000
76 -5.4103 1.00000
77 -5.4061 1.00000
78 -5.3531 1.00000
79 -5.2865 1.00000
80 -5.2841 1.00000
81 -5.1713 1.00000
82 -5.1691 1.00000
83 -5.1089 1.00000
84 -5.0987 1.00000
85 -5.0621 1.00000
86 -5.0533 1.00000
87 -5.0453 1.00000
88 -4.9663 1.00000
89 -4.9561 1.00000
90 -4.9404 1.00000
91 -4.9296 1.00000
92 -4.8965 1.00000
93 -4.8855 1.00000
94 -4.8652 1.00000
95 -4.8569 1.00000
96 -4.8385 1.00000
97 -4.7793 1.00000
98 -4.7656 1.00000
99 -4.7334 1.00000
100 -4.7062 1.00000
101 -4.6857 1.00000
102 -4.6579 1.00000
103 -4.6545 1.00000
104 -4.6295 1.00000
105 -4.6249 1.00000
106 -4.5955 1.00000
107 -4.5843 1.00000
108 -4.5499 1.00000
109 -4.5070 1.00000
110 -4.4996 1.00000
111 -4.4770 1.00000
112 -4.4668 1.00000
113 -4.4408 1.00000
114 -4.4298 1.00000
115 -4.3856 1.00000
116 -4.3780 1.00000
117 -4.3372 1.00000
118 -4.2671 1.00000
119 -4.2470 1.00000
120 -4.2426 1.00000
121 -4.2156 1.00000
122 -4.2003 1.00000
123 -4.1590 1.00000
124 -4.1317 1.00000
125 -4.0877 1.00000
126 -4.0552 1.00000
127 -4.0445 1.00000
128 -4.0400 1.00000
129 -4.0127 1.00000
130 -4.0095 1.00000
131 -3.9830 1.00000
132 -3.9426 1.00000
133 -3.9382 1.00000
134 -3.9353 1.00000
135 -3.9288 1.00000
136 -3.9150 1.00000
137 -3.8827 1.00000
138 -3.8699 1.00000
139 -3.8583 1.00000
140 -3.8413 1.00000
141 -3.8231 1.00000
142 -3.8128 1.00000
143 -3.7943 1.00000
144 -3.7662 1.00000
145 -3.7420 1.00000
146 -3.7285 1.00000
147 -3.6526 1.00000
148 -3.6426 1.00000
149 -3.6360 1.00000
150 -3.6300 1.00000
151 -3.6210 1.00000
152 -3.6182 1.00000
153 -3.5961 1.00000
154 -3.5589 1.00000
155 -3.5487 1.00000
156 -3.5333 1.00000
157 -3.5105 1.00000
158 -3.5044 1.00000
159 -3.4823 1.00000
160 -3.4747 1.00000
161 -3.4490 1.00000
162 -3.4410 1.00000
163 -3.4329 1.00000
164 -3.4235 1.00000
165 -3.4168 1.00000
166 -3.4106 1.00000
167 -3.3979 1.00000
168 -3.3823 1.00000
169 -3.3703 1.00000
170 -3.3631 1.00000
171 -3.3149 1.00000
172 -3.3062 1.00000
173 -3.2905 1.00000
174 -3.2833 1.00000
175 -3.2797 1.00000
176 -3.2658 1.00000
177 -3.2496 1.00000
178 -3.2464 1.00000
179 -3.2312 1.00000
180 -3.2246 1.00000
181 -3.2186 1.00000
182 -3.1693 1.00000
183 -3.1544 1.00000
184 -3.1431 1.00000
185 -3.1228 1.00000
186 -3.1187 1.00000
187 -3.1062 1.00000
188 -3.0893 1.00000
189 -3.0871 1.00000
190 -3.0716 1.00000
191 -3.0690 1.00000
192 -3.0637 1.00000
193 -3.0564 1.00000
194 -3.0444 1.00000
195 -3.0368 1.00000
196 -3.0338 1.00000
197 -3.0224 1.00000
198 -2.9858 1.00000
199 -2.9712 1.00000
200 -2.9587 1.00000
201 -2.8783 1.00000
202 -2.8619 1.00000
203 -2.8551 1.00000
204 -2.7912 1.00000
205 -2.7752 1.00000
206 -2.7704 1.00000
207 -2.7529 1.00000
208 -2.7478 1.00000
209 -2.7073 1.00000
210 -2.6568 1.00000
211 -2.6434 1.00000
212 -2.6388 1.00000
213 -2.6357 1.00000
214 -2.6171 1.00000
215 -2.5789 1.00000
216 -2.4948 1.00000
217 -2.4853 1.00000
218 -2.4761 1.00000
219 -2.4717 1.00000
220 -2.4553 1.00000
221 -2.4369 1.00000
222 -2.3202 1.00000
223 -2.3163 1.00000
224 -2.3095 1.00000
225 -2.3065 1.00000
226 -2.2998 1.00000
227 -2.2982 1.00000
228 -2.2917 1.00000
229 -2.2862 1.00000
230 -2.2760 1.00000
231 -2.2686 1.00000
232 -2.2530 1.00000
233 -2.2282 1.00000
234 -2.2098 1.00000
235 -2.1952 1.00000
236 -2.1880 1.00000
237 -2.1786 1.00000
238 -2.1050 1.00000
239 -2.0971 1.00000
240 -2.0938 1.00000
241 -2.0886 1.00000
242 -2.0444 1.00000
243 -2.0309 1.00000
244 -2.0094 1.00000
245 -1.9579 1.00000
246 -1.9234 1.00000
247 -1.8967 1.00000
248 -1.8913 1.00000
249 -1.8582 1.00000
250 -1.8447 1.00000
251 -1.8267 1.00000
252 -1.8172 1.00000
253 -1.7429 1.00000
254 -1.7378 1.00000
255 -1.7168 1.00000
256 -1.7009 1.00000
257 -1.6405 1.00000
258 -1.6373 1.00000
259 -1.5539 1.00000
260 -1.5401 1.00000
261 -1.5314 1.00000
262 -1.5142 1.00000
263 -1.5032 1.00000
264 -1.4942 1.00000
265 -1.4910 1.00000
266 -1.4509 1.00000
267 -1.4420 1.00000
268 -1.3614 1.00000
269 -1.3475 1.00000
270 -1.3304 1.00000
271 -1.3248 1.00000
272 -1.3165 1.00000
273 -1.3030 1.00000
274 -1.2744 1.00000
275 -1.2687 1.00000
276 -1.2517 1.00000
277 -1.2453 1.00000
278 -1.2368 1.00000
279 -1.2300 1.00000
280 -1.2239 1.00000
281 -1.2006 1.00000
282 -1.1924 1.00000
283 -1.1802 1.00000
284 -1.1587 1.00000
285 -1.1362 1.00000
286 -1.1273 1.00000
287 -1.1123 1.00000
288 -1.0838 1.00000
289 -1.0576 1.00000
290 -1.0337 1.00000
291 -1.0281 1.00000
292 -0.9862 1.00000
293 -0.9724 1.00000
294 -0.9702 1.00000
295 -0.9669 1.00000
296 -0.9533 1.00000
297 -0.9266 1.00000
298 -0.8170 1.00000
299 -0.8034 1.00000
300 -0.7729 1.00000
301 -0.7605 1.00000
302 -0.7481 1.00000
303 -0.7436 1.00000
304 -0.7254 1.00000
305 -0.6999 1.00000
306 -0.6773 1.00000
307 -0.6448 1.00000
308 -0.6321 1.00000
309 -0.6143 1.00000
310 -0.5776 1.00000
311 -0.5642 1.00000
312 -0.5606 1.00000
313 -0.5469 1.00000
314 -0.5136 1.00000
315 -0.4987 1.00000
316 -0.4932 1.00000
317 -0.4550 1.00000
318 -0.4470 1.00000
319 -0.4402 1.00000
320 -0.4192 1.00000
321 -0.3865 1.00000
322 -0.3805 1.00000
323 -0.3499 1.00000
324 -0.3424 1.00000
325 -0.3214 1.00000
326 -0.3187 1.00000
327 -0.3097 1.00000
328 -0.3018 1.00001
329 -0.3004 1.00001
330 -0.2685 1.00048
331 -0.2634 1.00078
332 -0.2549 1.00166
333 -0.2540 1.00180
334 -0.2400 1.00535
335 -0.2329 1.00858
336 -0.1904 1.03376
337 -0.1487 0.73628
338 -0.1243 0.33937
339 -0.1199 0.27059
340 -0.1097 0.13677
341 -0.0687 -0.03452
342 -0.0616 -0.02984
343 -0.0566 -0.02541
344 -0.0531 -0.02216
345 -0.0494 -0.01885
346 -0.0463 -0.01622
347 -0.0205 -0.00302
348 -0.0175 -0.00239
349 0.1020 -0.00000
350 0.1284 -0.00000
351 0.1368 -0.00000
352 0.1731 -0.00000
353 0.1777 -0.00000
354 0.2002 -0.00000
355 0.2084 -0.00000
356 0.2145 -0.00000
357 0.3987 -0.00000
358 0.5065 -0.00000
359 0.5214 -0.00000
360 0.5404 -0.00000
361 0.5435 -0.00000
362 0.6485 -0.00000
363 0.6863 -0.00000
364 0.7198 -0.00000
365 0.7353 -0.00000
366 0.8248 -0.00000
367 1.3466 0.00000
368 1.4745 0.00000
369 1.4826 0.00000
370 1.5537 0.00000
371 1.6436 0.00000
372 1.7494 0.00000
373 1.7907 0.00000
374 1.8483 0.00000
375 1.8504 0.00000
376 1.9394 0.00000
377 2.0433 0.00000
378 2.1725 0.00000
379 2.1786 0.00000
380 2.3540 0.00000
381 2.3603 0.00000
382 2.8136 0.00000
383 2.8383 0.00000
384 2.8568 0.00000
385 2.8911 0.00000
386 3.0375 0.00000
387 3.1340 0.00000
388 3.3944 0.00000
389 3.3959 0.00000
390 3.4258 0.00000
391 3.4441 0.00000
392 3.8291 0.00000
393 3.8502 0.00000
394 3.9858 0.00000
395 4.0170 0.00000
396 4.0968 0.00000
397 4.1662 0.00000
398 4.2019 0.00000
399 4.3189 0.00000
400 4.3355 0.00000
401 4.5290 0.00000
402 4.7033 0.00000
403 4.9179 0.00000
404 5.1147 0.00000
405 5.1269 0.00000
406 5.1728 0.00000
407 5.2502 0.00000
408 5.3230 0.00000
409 5.3512 0.00000
410 5.4496 0.00000
411 5.5329 0.00000
412 5.5689 0.00000
413 5.6043 0.00000
414 5.6481 0.00000
415 5.7657 0.00000
416 5.8000 0.00000
417 5.8356 0.00000
418 5.8674 0.00000
419 5.9185 0.00000
420 5.9809 0.00000
421 6.0173 0.00000
422 6.0516 0.00000
423 6.0606 0.00000
424 6.0670 0.00000
425 6.0814 0.00000
426 6.1163 0.00000
427 6.1567 0.00000
428 6.2035 0.00000
429 6.2846 0.00000
430 6.3996 0.00000
431 6.4274 0.00000
432 6.5071 0.00000
433 6.5422 0.00000
434 6.6113 0.00000
435 6.7208 0.00000
436 6.7976 0.00000
437 6.8316 0.00000
438 6.8385 0.00000
439 6.8663 0.00000
440 6.8854 0.00000
441 6.9089 0.00000
442 6.9503 0.00000
443 6.9719 0.00000
444 7.0228 0.00000
445 7.0667 0.00000
446 7.1202 0.00000
447 7.1565 0.00000
448 7.2157 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3513 1.00000
2 -22.0489 1.00000
3 -20.9790 1.00000
4 -19.9799 1.00000
5 -10.9689 1.00000
6 -9.4962 1.00000
7 -9.4638 1.00000
8 -9.1570 1.00000
9 -8.8129 1.00000
10 -8.2029 1.00000
11 -8.2011 1.00000
12 -8.1363 1.00000
13 -7.5069 1.00000
14 -7.3201 1.00000
15 -7.3119 1.00000
16 -7.2721 1.00000
17 -7.1821 1.00000
18 -7.0201 1.00000
19 -6.9809 1.00000
20 -6.9776 1.00000
21 -6.9687 1.00000
22 -6.9651 1.00000
23 -6.8503 1.00000
24 -6.7927 1.00000
25 -6.7759 1.00000
26 -6.7379 1.00000
27 -6.6407 1.00000
28 -6.6372 1.00000
29 -6.6355 1.00000
30 -6.5979 1.00000
31 -6.5702 1.00000
32 -6.5679 1.00000
33 -6.5341 1.00000
34 -6.4704 1.00000
35 -6.4690 1.00000
36 -6.4357 1.00000
37 -6.3559 1.00000
38 -6.3530 1.00000
39 -6.3431 1.00000
40 -6.2471 1.00000
41 -6.2410 1.00000
42 -6.2338 1.00000
43 -6.2119 1.00000
44 -6.2101 1.00000
45 -6.1038 1.00000
46 -6.1010 1.00000
47 -6.0832 1.00000
48 -6.0446 1.00000
49 -5.9965 1.00000
50 -5.9950 1.00000
51 -5.9236 1.00000
52 -5.9204 1.00000
53 -5.9044 1.00000
54 -5.8963 1.00000
55 -5.8786 1.00000
56 -5.8769 1.00000
57 -5.8552 1.00000
58 -5.8482 1.00000
59 -5.8404 1.00000
60 -5.8323 1.00000
61 -5.8264 1.00000
62 -5.8234 1.00000
63 -5.8190 1.00000
64 -5.8156 1.00000
65 -5.7393 1.00000
66 -5.7373 1.00000
67 -5.6737 1.00000
68 -5.6622 1.00000
69 -5.6135 1.00000
70 -5.6000 1.00000
71 -5.5711 1.00000
72 -5.5133 1.00000
73 -5.4910 1.00000
74 -5.4770 1.00000
75 -5.4740 1.00000
76 -5.4125 1.00000
77 -5.4065 1.00000
78 -5.3566 1.00000
79 -5.2844 1.00000
80 -5.2813 1.00000
81 -5.1731 1.00000
82 -5.1688 1.00000
83 -5.1162 1.00000
84 -5.0969 1.00000
85 -5.0634 1.00000
86 -5.0534 1.00000
87 -5.0442 1.00000
88 -4.9661 1.00000
89 -4.9543 1.00000
90 -4.9452 1.00000
91 -4.9263 1.00000
92 -4.8976 1.00000
93 -4.8861 1.00000
94 -4.8667 1.00000
95 -4.8594 1.00000
96 -4.8281 1.00000
97 -4.7949 1.00000
98 -4.7585 1.00000
99 -4.7394 1.00000
100 -4.7031 1.00000
101 -4.6770 1.00000
102 -4.6589 1.00000
103 -4.6498 1.00000
104 -4.6291 1.00000
105 -4.6210 1.00000
106 -4.5975 1.00000
107 -4.5742 1.00000
108 -4.5508 1.00000
109 -4.5122 1.00000
110 -4.4942 1.00000
111 -4.4850 1.00000
112 -4.4705 1.00000
113 -4.4389 1.00000
114 -4.4299 1.00000
115 -4.3870 1.00000
116 -4.3795 1.00000
117 -4.3360 1.00000
118 -4.2732 1.00000
119 -4.2499 1.00000
120 -4.2466 1.00000
121 -4.2121 1.00000
122 -4.1991 1.00000
123 -4.1511 1.00000
124 -4.1279 1.00000
125 -4.0862 1.00000
126 -4.0559 1.00000
127 -4.0406 1.00000
128 -4.0388 1.00000
129 -4.0175 1.00000
130 -4.0071 1.00000
131 -3.9851 1.00000
132 -3.9417 1.00000
133 -3.9370 1.00000
134 -3.9342 1.00000
135 -3.9259 1.00000
136 -3.9091 1.00000
137 -3.8738 1.00000
138 -3.8675 1.00000
139 -3.8616 1.00000
140 -3.8408 1.00000
141 -3.8261 1.00000
142 -3.8163 1.00000
143 -3.8051 1.00000
144 -3.7727 1.00000
145 -3.7618 1.00000
146 -3.7271 1.00000
147 -3.6531 1.00000
148 -3.6406 1.00000
149 -3.6385 1.00000
150 -3.6284 1.00000
151 -3.6198 1.00000
152 -3.6158 1.00000
153 -3.5956 1.00000
154 -3.5504 1.00000
155 -3.5472 1.00000
156 -3.5310 1.00000
157 -3.5146 1.00000
158 -3.5095 1.00000
159 -3.4842 1.00000
160 -3.4746 1.00000
161 -3.4484 1.00000
162 -3.4374 1.00000
163 -3.4357 1.00000
164 -3.4300 1.00000
165 -3.4136 1.00000
166 -3.4126 1.00000
167 -3.4066 1.00000
168 -3.3898 1.00000
169 -3.3693 1.00000
170 -3.3664 1.00000
171 -3.3156 1.00000
172 -3.3102 1.00000
173 -3.2909 1.00000
174 -3.2800 1.00000
175 -3.2766 1.00000
176 -3.2636 1.00000
177 -3.2573 1.00000
178 -3.2461 1.00000
179 -3.2324 1.00000
180 -3.2240 1.00000
181 -3.2132 1.00000
182 -3.1694 1.00000
183 -3.1576 1.00000
184 -3.1439 1.00000
185 -3.1201 1.00000
186 -3.1091 1.00000
187 -3.1048 1.00000
188 -3.0923 1.00000
189 -3.0805 1.00000
190 -3.0756 1.00000
191 -3.0686 1.00000
192 -3.0560 1.00000
193 -3.0503 1.00000
194 -3.0461 1.00000
195 -3.0339 1.00000
196 -3.0290 1.00000
197 -3.0181 1.00000
198 -2.9895 1.00000
199 -2.9772 1.00000
200 -2.9586 1.00000
201 -2.8731 1.00000
202 -2.8667 1.00000
203 -2.8487 1.00000
204 -2.7907 1.00000
205 -2.7834 1.00000
206 -2.7653 1.00000
207 -2.7535 1.00000
208 -2.7433 1.00000
209 -2.7230 1.00000
210 -2.6565 1.00000
211 -2.6486 1.00000
212 -2.6435 1.00000
213 -2.6378 1.00000
214 -2.6185 1.00000
215 -2.5802 1.00000
216 -2.4954 1.00000
217 -2.4885 1.00000
218 -2.4735 1.00000
219 -2.4709 1.00000
220 -2.4615 1.00000
221 -2.4217 1.00000
222 -2.3203 1.00000
223 -2.3138 1.00000
224 -2.3080 1.00000
225 -2.3023 1.00000
226 -2.2977 1.00000
227 -2.2962 1.00000
228 -2.2922 1.00000
229 -2.2861 1.00000
230 -2.2787 1.00000
231 -2.2690 1.00000
232 -2.2465 1.00000
233 -2.2272 1.00000
234 -2.2036 1.00000
235 -2.2000 1.00000
236 -2.1841 1.00000
237 -2.1779 1.00000
238 -2.1044 1.00000
239 -2.1000 1.00000
240 -2.0910 1.00000
241 -2.0867 1.00000
242 -2.0435 1.00000
243 -2.0285 1.00000
244 -2.0208 1.00000
245 -1.9558 1.00000
246 -1.9241 1.00000
247 -1.8964 1.00000
248 -1.8872 1.00000
249 -1.8509 1.00000
250 -1.8400 1.00000
251 -1.8353 1.00000
252 -1.8239 1.00000
253 -1.7435 1.00000
254 -1.7346 1.00000
255 -1.7128 1.00000
256 -1.7069 1.00000
257 -1.6406 1.00000
258 -1.6331 1.00000
259 -1.5613 1.00000
260 -1.5393 1.00000
261 -1.5359 1.00000
262 -1.5126 1.00000
263 -1.5072 1.00000
264 -1.4925 1.00000
265 -1.4897 1.00000
266 -1.4498 1.00000
267 -1.4411 1.00000
268 -1.3586 1.00000
269 -1.3471 1.00000
270 -1.3336 1.00000
271 -1.3259 1.00000
272 -1.3195 1.00000
273 -1.3064 1.00000
274 -1.2708 1.00000
275 -1.2652 1.00000
276 -1.2486 1.00000
277 -1.2387 1.00000
278 -1.2317 1.00000
279 -1.2274 1.00000
280 -1.2222 1.00000
281 -1.1978 1.00000
282 -1.1928 1.00000
283 -1.1825 1.00000
284 -1.1607 1.00000
285 -1.1364 1.00000
286 -1.1249 1.00000
287 -1.1120 1.00000
288 -1.0860 1.00000
289 -1.0737 1.00000
290 -1.0329 1.00000
291 -1.0303 1.00000
292 -0.9841 1.00000
293 -0.9721 1.00000
294 -0.9678 1.00000
295 -0.9659 1.00000
296 -0.9495 1.00000
297 -0.9248 1.00000
298 -0.8144 1.00000
299 -0.8032 1.00000
300 -0.7872 1.00000
301 -0.7596 1.00000
302 -0.7501 1.00000
303 -0.7455 1.00000
304 -0.7064 1.00000
305 -0.6982 1.00000
306 -0.6835 1.00000
307 -0.6429 1.00000
308 -0.6309 1.00000
309 -0.6141 1.00000
310 -0.5744 1.00000
311 -0.5648 1.00000
312 -0.5606 1.00000
313 -0.5483 1.00000
314 -0.5139 1.00000
315 -0.5008 1.00000
316 -0.5002 1.00000
317 -0.4525 1.00000
318 -0.4478 1.00000
319 -0.4423 1.00000
320 -0.4188 1.00000
321 -0.3868 1.00000
322 -0.3825 1.00000
323 -0.3495 1.00000
324 -0.3389 1.00000
325 -0.3285 1.00000
326 -0.3222 1.00000
327 -0.3114 1.00000
328 -0.2991 1.00002
329 -0.2970 1.00002
330 -0.2659 1.00061
331 -0.2638 1.00075
332 -0.2555 1.00158
333 -0.2526 1.00201
334 -0.2429 1.00432
335 -0.2312 1.00954
336 -0.2020 1.03314
337 -0.1470 0.71161
338 -0.1259 0.36430
339 -0.1162 0.21804
340 -0.1088 0.12676
341 -0.0655 -0.03279
342 -0.0569 -0.02568
343 -0.0532 -0.02225
344 -0.0512 -0.02044
345 -0.0463 -0.01619
346 -0.0423 -0.01315
347 -0.0202 -0.00296
348 -0.0169 -0.00227
349 0.1187 -0.00000
350 0.1352 -0.00000
351 0.1377 -0.00000
352 0.1637 -0.00000
353 0.1746 -0.00000
354 0.1939 -0.00000
355 0.2072 -0.00000
356 0.2141 -0.00000
357 0.3931 -0.00000
358 0.5023 -0.00000
359 0.5306 -0.00000
360 0.5415 -0.00000
361 0.5432 -0.00000
362 0.6666 -0.00000
363 0.6715 -0.00000
364 0.7243 -0.00000
365 0.7287 -0.00000
366 0.8025 -0.00000
367 1.3482 0.00000
368 1.4799 0.00000
369 1.4823 0.00000
370 1.5320 0.00000
371 1.6547 0.00000
372 1.7579 0.00000
373 1.7942 0.00000
374 1.8465 0.00000
375 1.8504 0.00000
376 1.9565 0.00000
377 2.0325 0.00000
378 2.1682 0.00000
379 2.1759 0.00000
380 2.3518 0.00000
381 2.3588 0.00000
382 2.8135 0.00000
383 2.8403 0.00000
384 2.8603 0.00000
385 2.8815 0.00000
386 3.0108 0.00000
387 3.1669 0.00000
388 3.3931 0.00000
389 3.3981 0.00000
390 3.4128 0.00000
391 3.4490 0.00000
392 3.8311 0.00000
393 3.8881 0.00000
394 3.9441 0.00000
395 4.0070 0.00000
396 4.1239 0.00000
397 4.1630 0.00000
398 4.1804 0.00000
399 4.3232 0.00000
400 4.3412 0.00000
401 4.5664 0.00000
402 4.6765 0.00000
403 4.8817 0.00000
404 5.0943 0.00000
405 5.1278 0.00000
406 5.1543 0.00000
407 5.2709 0.00000
408 5.3399 0.00000
409 5.3746 0.00000
410 5.4653 0.00000
411 5.5082 0.00000
412 5.5614 0.00000
413 5.5797 0.00000
414 5.6752 0.00000
415 5.7660 0.00000
416 5.8174 0.00000
417 5.8538 0.00000
418 5.8723 0.00000
419 5.9160 0.00000
420 6.0007 0.00000
421 6.0354 0.00000
422 6.0505 0.00000
423 6.0628 0.00000
424 6.0713 0.00000
425 6.0809 0.00000
426 6.0901 0.00000
427 6.1090 0.00000
428 6.1980 0.00000
429 6.2688 0.00000
430 6.3938 0.00000
431 6.4140 0.00000
432 6.4478 0.00000
433 6.6028 0.00000
434 6.6763 0.00000
435 6.7421 0.00000
436 6.7865 0.00000
437 6.8082 0.00000
438 6.8522 0.00000
439 6.8630 0.00000
440 6.8738 0.00000
441 6.8932 0.00000
442 6.9579 0.00000
443 6.9887 0.00000
444 7.0175 0.00000
445 7.0676 0.00000
446 7.0895 0.00000
447 7.1625 0.00000
448 7.2076 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3513 1.00000
2 -22.0490 1.00000
3 -20.9790 1.00000
4 -19.9799 1.00000
5 -10.9689 1.00000
6 -9.4670 1.00000
7 -9.1596 1.00000
8 -9.0336 1.00000
9 -9.0248 1.00000
10 -9.0223 1.00000
11 -7.7128 1.00000
12 -7.6857 1.00000
13 -7.6813 1.00000
14 -7.3412 1.00000
15 -7.3321 1.00000
16 -7.3239 1.00000
17 -7.2572 1.00000
18 -6.8942 1.00000
19 -6.8585 1.00000
20 -6.8563 1.00000
21 -6.8534 1.00000
22 -6.8511 1.00000
23 -6.8456 1.00000
24 -6.8020 1.00000
25 -6.6408 1.00000
26 -6.5988 1.00000
27 -6.5819 1.00000
28 -6.5698 1.00000
29 -6.5489 1.00000
30 -6.5461 1.00000
31 -6.5422 1.00000
32 -6.5328 1.00000
33 -6.4970 1.00000
34 -6.4944 1.00000
35 -6.4912 1.00000
36 -6.4889 1.00000
37 -6.4848 1.00000
38 -6.4804 1.00000
39 -6.3603 1.00000
40 -6.3514 1.00000
41 -6.3455 1.00000
42 -6.3403 1.00000
43 -6.3385 1.00000
44 -6.3342 1.00000
45 -6.2933 1.00000
46 -6.2906 1.00000
47 -6.2863 1.00000
48 -6.0560 1.00000
49 -6.0495 1.00000
50 -6.0462 1.00000
51 -6.0423 1.00000
52 -6.0409 1.00000
53 -6.0374 1.00000
54 -5.9287 1.00000
55 -5.9213 1.00000
56 -5.9156 1.00000
57 -5.8776 1.00000
58 -5.8547 1.00000
59 -5.8499 1.00000
60 -5.8457 1.00000
61 -5.8450 1.00000
62 -5.8429 1.00000
63 -5.5885 1.00000
64 -5.5690 1.00000
65 -5.5611 1.00000
66 -5.5508 1.00000
67 -5.5468 1.00000
68 -5.5442 1.00000
69 -5.5425 1.00000
70 -5.5398 1.00000
71 -5.5362 1.00000
72 -5.5219 1.00000
73 -5.5057 1.00000
74 -5.5016 1.00000
75 -5.4205 1.00000
76 -5.4124 1.00000
77 -5.4090 1.00000
78 -5.3999 1.00000
79 -5.3965 1.00000
80 -5.3933 1.00000
81 -5.3772 1.00000
82 -5.2815 1.00000
83 -5.2786 1.00000
84 -5.2521 1.00000
85 -5.0827 1.00000
86 -5.0547 1.00000
87 -5.0389 1.00000
88 -4.9499 1.00000
89 -4.9357 1.00000
90 -4.9302 1.00000
91 -4.9281 1.00000
92 -4.9239 1.00000
93 -4.9191 1.00000
94 -4.9088 1.00000
95 -4.9062 1.00000
96 -4.8998 1.00000
97 -4.8938 1.00000
98 -4.8747 1.00000
99 -4.7897 1.00000
100 -4.7765 1.00000
101 -4.7741 1.00000
102 -4.7223 1.00000
103 -4.6569 1.00000
104 -4.5966 1.00000
105 -4.5916 1.00000
106 -4.5818 1.00000
107 -4.5755 1.00000
108 -4.5691 1.00000
109 -4.5631 1.00000
110 -4.5339 1.00000
111 -4.4309 1.00000
112 -4.4290 1.00000
113 -4.4146 1.00000
114 -4.3127 1.00000
115 -4.3085 1.00000
116 -4.2811 1.00000
117 -4.2606 1.00000
118 -4.2098 1.00000
119 -4.2045 1.00000
120 -4.2023 1.00000
121 -4.1986 1.00000
122 -4.1976 1.00000
123 -4.1950 1.00000
124 -4.1929 1.00000
125 -4.1845 1.00000
126 -4.1806 1.00000
127 -4.1780 1.00000
128 -4.1703 1.00000
129 -4.0569 1.00000
130 -3.9279 1.00000
131 -3.9109 1.00000
132 -3.9006 1.00000
133 -3.8818 1.00000
134 -3.8785 1.00000
135 -3.8702 1.00000
136 -3.8666 1.00000
137 -3.8514 1.00000
138 -3.8296 1.00000
139 -3.8078 1.00000
140 -3.7930 1.00000
141 -3.7371 1.00000
142 -3.7335 1.00000
143 -3.7279 1.00000
144 -3.7236 1.00000
145 -3.7180 1.00000
146 -3.7132 1.00000
147 -3.6361 1.00000
148 -3.6307 1.00000
149 -3.6271 1.00000
150 -3.6232 1.00000
151 -3.6223 1.00000
152 -3.6186 1.00000
153 -3.6168 1.00000
154 -3.5936 1.00000
155 -3.5918 1.00000
156 -3.5616 1.00000
157 -3.5569 1.00000
158 -3.5459 1.00000
159 -3.5424 1.00000
160 -3.5324 1.00000
161 -3.5187 1.00000
162 -3.4887 1.00000
163 -3.4844 1.00000
164 -3.4726 1.00000
165 -3.4308 1.00000
166 -3.4169 1.00000
167 -3.3912 1.00000
168 -3.3767 1.00000
169 -3.3465 1.00000
170 -3.3407 1.00000
171 -3.3365 1.00000
172 -3.3314 1.00000
173 -3.3270 1.00000
174 -3.3230 1.00000
175 -3.3195 1.00000
176 -3.3143 1.00000
177 -3.3029 1.00000
178 -3.2938 1.00000
179 -3.2897 1.00000
180 -3.2714 1.00000
181 -3.2479 1.00000
182 -3.2460 1.00000
183 -3.2370 1.00000
184 -3.1947 1.00000
185 -3.1913 1.00000
186 -3.1812 1.00000
187 -3.1614 1.00000
188 -3.1585 1.00000
189 -3.1468 1.00000
190 -3.1127 1.00000
191 -3.0820 1.00000
192 -3.0416 1.00000
193 -3.0186 1.00000
194 -3.0154 1.00000
195 -3.0097 1.00000
196 -3.0061 1.00000
197 -2.9942 1.00000
198 -2.9011 1.00000
199 -2.8992 1.00000
200 -2.8928 1.00000
201 -2.8902 1.00000
202 -2.8817 1.00000
203 -2.8628 1.00000
204 -2.8274 1.00000
205 -2.8148 1.00000
206 -2.7804 1.00000
207 -2.7474 1.00000
208 -2.7182 1.00000
209 -2.7112 1.00000
210 -2.6158 1.00000
211 -2.5995 1.00000
212 -2.5960 1.00000
213 -2.5815 1.00000
214 -2.3507 1.00000
215 -2.3380 1.00000
216 -2.3332 1.00000
217 -2.2742 1.00000
218 -2.2660 1.00000
219 -2.2572 1.00000
220 -2.2556 1.00000
221 -2.2501 1.00000
222 -2.2432 1.00000
223 -2.2267 1.00000
224 -2.2171 1.00000
225 -2.2115 1.00000
226 -2.1747 1.00000
227 -2.1615 1.00000
228 -2.1539 1.00000
229 -2.1411 1.00000
230 -2.1263 1.00000
231 -2.1153 1.00000
232 -2.1060 1.00000
233 -2.1023 1.00000
234 -2.0980 1.00000
235 -2.0871 1.00000
236 -2.0768 1.00000
237 -2.0708 1.00000
238 -2.0657 1.00000
239 -1.9989 1.00000
240 -1.9890 1.00000
241 -1.9788 1.00000
242 -1.9763 1.00000
243 -1.9716 1.00000
244 -1.9589 1.00000
245 -1.9414 1.00000
246 -1.9361 1.00000
247 -1.8750 1.00000
248 -1.8468 1.00000
249 -1.8405 1.00000
250 -1.8353 1.00000
251 -1.8307 1.00000
252 -1.8269 1.00000
253 -1.8102 1.00000
254 -1.8037 1.00000
255 -1.7986 1.00000
256 -1.7837 1.00000
257 -1.7758 1.00000
258 -1.7503 1.00000
259 -1.7380 1.00000
260 -1.7284 1.00000
261 -1.7212 1.00000
262 -1.5126 1.00000
263 -1.4999 1.00000
264 -1.4681 1.00000
265 -1.3953 1.00000
266 -1.3891 1.00000
267 -1.3869 1.00000
268 -1.3422 1.00000
269 -1.3333 1.00000
270 -1.3285 1.00000
271 -1.3253 1.00000
272 -1.3205 1.00000
273 -1.3019 1.00000
274 -1.2330 1.00000
275 -1.2266 1.00000
276 -1.2079 1.00000
277 -1.1295 1.00000
278 -1.1213 1.00000
279 -1.1184 1.00000
280 -1.1129 1.00000
281 -1.1089 1.00000
282 -1.1060 1.00000
283 -1.0925 1.00000
284 -1.0863 1.00000
285 -1.0652 1.00000
286 -1.0042 1.00000
287 -0.9826 1.00000
288 -0.9717 1.00000
289 -0.9617 1.00000
290 -0.9584 1.00000
291 -0.9536 1.00000
292 -0.9493 1.00000
293 -0.9468 1.00000
294 -0.9419 1.00000
295 -0.9403 1.00000
296 -0.9290 1.00000
297 -0.9160 1.00000
298 -0.9092 1.00000
299 -0.9027 1.00000
300 -0.8966 1.00000
301 -0.8538 1.00000
302 -0.8340 1.00000
303 -0.7998 1.00000
304 -0.7387 1.00000
305 -0.6699 1.00000
306 -0.6609 1.00000
307 -0.6549 1.00000
308 -0.6459 1.00000
309 -0.6414 1.00000
310 -0.6078 1.00000
311 -0.5476 1.00000
312 -0.5431 1.00000
313 -0.5355 1.00000
314 -0.4755 1.00000
315 -0.4718 1.00000
316 -0.4655 1.00000
317 -0.4622 1.00000
318 -0.4539 1.00000
319 -0.4427 1.00000
320 -0.4342 1.00000
321 -0.4317 1.00000
322 -0.4098 1.00000
323 -0.3740 1.00000
324 -0.3692 1.00000
325 -0.3653 1.00000
326 -0.3610 1.00000
327 -0.3548 1.00000
328 -0.3403 1.00000
329 -0.3255 1.00000
330 -0.3186 1.00000
331 -0.3143 1.00000
332 -0.3061 1.00001
333 -0.3037 1.00001
334 -0.3010 1.00001
335 -0.2977 1.00002
336 -0.2948 1.00003
337 -0.2891 1.00005
338 -0.2877 1.00006
339 -0.2768 1.00020
340 -0.2654 1.00065
341 -0.2583 1.00123
342 -0.2532 1.00192
343 -0.1580 0.85810
344 -0.0250 -0.00429
345 -0.0210 -0.00315
346 -0.0167 -0.00224
347 -0.0109 -0.00136
348 -0.0084 -0.00109
349 0.0094 -0.00019
350 0.0323 -0.00001
351 0.0354 -0.00001
352 0.0529 -0.00000
353 0.3100 -0.00000
354 0.3142 -0.00000
355 0.3257 -0.00000
356 0.3303 -0.00000
357 0.3320 -0.00000
358 0.3360 -0.00000
359 0.4953 -0.00000
360 0.5406 -0.00000
361 0.5493 -0.00000
362 0.5537 -0.00000
363 0.5610 -0.00000
364 0.5628 -0.00000
365 0.5641 -0.00000
366 0.6549 -0.00000
367 0.7080 -0.00000
368 0.7300 -0.00000
369 1.0652 -0.00000
370 1.0852 -0.00000
371 1.1991 0.00000
372 1.5662 0.00000
373 1.5891 0.00000
374 1.5978 0.00000
375 1.6016 0.00000
376 1.6471 0.00000
377 1.7273 0.00000
378 2.5564 0.00000
379 2.6245 0.00000
380 2.6689 0.00000
381 2.7407 0.00000
382 2.7860 0.00000
383 2.8980 0.00000
384 3.1649 0.00000
385 3.1682 0.00000
386 3.1719 0.00000
387 3.6355 0.00000
388 3.6419 0.00000
389 3.6494 0.00000
390 3.8045 0.00000
391 3.8597 0.00000
392 3.8622 0.00000
393 3.8876 0.00000
394 3.9108 0.00000
395 4.0055 0.00000
396 4.1003 0.00000
397 4.1119 0.00000
398 4.1224 0.00000
399 4.4942 0.00000
400 4.5132 0.00000
401 4.5194 0.00000
402 4.5296 0.00000
403 4.7136 0.00000
404 4.7836 0.00000
405 4.8119 0.00000
406 4.8166 0.00000
407 4.8321 0.00000
408 5.1089 0.00000
409 5.2975 0.00000
410 5.3830 0.00000
411 5.4636 0.00000
412 5.5623 0.00000
413 5.5911 0.00000
414 5.6943 0.00000
415 5.7625 0.00000
416 5.7866 0.00000
417 5.8177 0.00000
418 5.9321 0.00000
419 5.9518 0.00000
420 5.9822 0.00000
421 6.0217 0.00000
422 6.0520 0.00000
423 6.1023 0.00000
424 6.1331 0.00000
425 6.1726 0.00000
426 6.2628 0.00000
427 6.3042 0.00000
428 6.3746 0.00000
429 6.4888 0.00000
430 6.5047 0.00000
431 6.5462 0.00000
432 6.5500 0.00000
433 6.5776 0.00000
434 6.6132 0.00000
435 6.6632 0.00000
436 6.6965 0.00000
437 6.7144 0.00000
438 6.7446 0.00000
439 6.8478 0.00000
440 6.9813 0.00000
441 7.0575 0.00000
442 7.1260 0.00000
443 7.1894 0.00000
444 7.2163 0.00000
445 7.2778 0.00000
446 7.3015 0.00000
447 7.3534 0.00000
448 7.4766 0.00000
Fermi energy: -0.1340384081
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3514 1.00000
2 -22.0491 1.00000
3 -20.9791 1.00000
4 -19.9799 1.00000
5 -10.9689 1.00000
6 -9.7370 1.00000
7 -9.4662 1.00000
8 -9.1569 1.00000
9 -8.3762 1.00000
10 -7.9090 1.00000
11 -7.8997 1.00000
12 -7.8972 1.00000
13 -7.8937 1.00000
14 -7.8924 1.00000
15 -7.8873 1.00000
16 -7.3212 1.00000
17 -7.2323 1.00000
18 -7.2065 1.00000
19 -6.9769 1.00000
20 -6.9677 1.00000
21 -6.9629 1.00000
22 -6.8583 1.00000
23 -6.8286 1.00000
24 -6.8221 1.00000
25 -6.8208 1.00000
26 -6.8141 1.00000
27 -6.8104 1.00000
28 -6.8031 1.00000
29 -6.8006 1.00000
30 -6.7969 1.00000
31 -6.7664 1.00000
32 -6.6380 1.00000
33 -6.5343 1.00000
34 -6.3655 1.00000
35 -6.3602 1.00000
36 -6.3568 1.00000
37 -6.0748 1.00000
38 -6.0671 1.00000
39 -6.0622 1.00000
40 -6.0605 1.00000
41 -6.0564 1.00000
42 -6.0546 1.00000
43 -6.0523 1.00000
44 -6.0517 1.00000
45 -6.0502 1.00000
46 -6.0494 1.00000
47 -6.0481 1.00000
48 -6.0465 1.00000
49 -6.0450 1.00000
50 -6.0428 1.00000
51 -6.0398 1.00000
52 -5.9568 1.00000
53 -5.9525 1.00000
54 -5.9507 1.00000
55 -5.9060 1.00000
56 -5.9027 1.00000
57 -5.8944 1.00000
58 -5.8872 1.00000
59 -5.8861 1.00000
60 -5.8837 1.00000
61 -5.7327 1.00000
62 -5.7095 1.00000
63 -5.6994 1.00000
64 -5.6967 1.00000
65 -5.6926 1.00000
66 -5.6906 1.00000
67 -5.5849 1.00000
68 -5.5735 1.00000
69 -5.5701 1.00000
70 -5.5681 1.00000
71 -5.5659 1.00000
72 -5.5644 1.00000
73 -5.4340 1.00000
74 -5.2294 1.00000
75 -5.2223 1.00000
76 -5.2208 1.00000
77 -5.2179 1.00000
78 -5.2158 1.00000
79 -5.2122 1.00000
80 -5.1352 1.00000
81 -5.1264 1.00000
82 -5.1226 1.00000
83 -5.0944 1.00000
84 -5.0602 1.00000
85 -5.0586 1.00000
86 -5.0563 1.00000
87 -5.0536 1.00000
88 -5.0247 1.00000
89 -5.0238 1.00000
90 -5.0182 1.00000
91 -5.0163 1.00000
92 -5.0123 1.00000
93 -5.0093 1.00000
94 -4.9997 1.00000
95 -4.7652 1.00000
96 -4.6296 1.00000
97 -4.6120 1.00000
98 -4.6090 1.00000
99 -4.6021 1.00000
100 -4.5983 1.00000
101 -4.5836 1.00000
102 -4.5644 1.00000
103 -4.5615 1.00000
104 -4.5584 1.00000
105 -4.5526 1.00000
106 -4.5496 1.00000
107 -4.5452 1.00000
108 -4.5442 1.00000
109 -4.5422 1.00000
110 -4.5389 1.00000
111 -4.5348 1.00000
112 -4.5276 1.00000
113 -4.4814 1.00000
114 -4.4168 1.00000
115 -4.4150 1.00000
116 -4.4133 1.00000
117 -4.4077 1.00000
118 -4.4035 1.00000
119 -4.3643 1.00000
120 -4.2259 1.00000
121 -4.1354 1.00000
122 -4.1316 1.00000
123 -4.1282 1.00000
124 -4.1195 1.00000
125 -4.1164 1.00000
126 -4.1144 1.00000
127 -4.1122 1.00000
128 -4.1092 1.00000
129 -4.0442 1.00000
130 -4.0406 1.00000
131 -4.0344 1.00000
132 -3.9994 1.00000
133 -3.9918 1.00000
134 -3.9712 1.00000
135 -3.9649 1.00000
136 -3.9628 1.00000
137 -3.9589 1.00000
138 -3.9562 1.00000
139 -3.8976 1.00000
140 -3.8324 1.00000
141 -3.8253 1.00000
142 -3.8168 1.00000
143 -3.8156 1.00000
144 -3.8130 1.00000
145 -3.8032 1.00000
146 -3.8000 1.00000
147 -3.7980 1.00000
148 -3.7748 1.00000
149 -3.6885 1.00000
150 -3.6868 1.00000
151 -3.5939 1.00000
152 -3.5873 1.00000
153 -3.5841 1.00000
154 -3.5803 1.00000
155 -3.5771 1.00000
156 -3.5700 1.00000
157 -3.4987 1.00000
158 -3.4911 1.00000
159 -3.4865 1.00000
160 -3.4353 1.00000
161 -3.3481 1.00000
162 -3.3363 1.00000
163 -3.3345 1.00000
164 -3.3326 1.00000
165 -3.3296 1.00000
166 -3.3216 1.00000
167 -3.2613 1.00000
168 -3.2535 1.00000
169 -3.2399 1.00000
170 -3.2373 1.00000
171 -3.2242 1.00000
172 -3.2233 1.00000
173 -3.2150 1.00000
174 -3.2121 1.00000
175 -3.1698 1.00000
176 -3.1657 1.00000
177 -3.1476 1.00000
178 -3.1423 1.00000
179 -3.1382 1.00000
180 -3.1354 1.00000
181 -3.1341 1.00000
182 -3.1323 1.00000
183 -3.1308 1.00000
184 -3.1285 1.00000
185 -3.1262 1.00000
186 -3.1228 1.00000
187 -3.1223 1.00000
188 -3.1207 1.00000
189 -3.1195 1.00000
190 -3.1182 1.00000
191 -3.1132 1.00000
192 -3.1106 1.00000
193 -3.1062 1.00000
194 -3.0882 1.00000
195 -3.0381 1.00000
196 -3.0049 1.00000
197 -3.0006 1.00000
198 -2.9965 1.00000
199 -2.9909 1.00000
200 -2.9887 1.00000
201 -2.9818 1.00000
202 -2.9529 1.00000
203 -2.9452 1.00000
204 -2.9350 1.00000
205 -2.9219 1.00000
206 -2.9131 1.00000
207 -2.9017 1.00000
208 -2.8627 1.00000
209 -2.8411 1.00000
210 -2.8405 1.00000
211 -2.8252 1.00000
212 -2.8148 1.00000
213 -2.8099 1.00000
214 -2.8003 1.00000
215 -2.7944 1.00000
216 -2.7831 1.00000
217 -2.6605 1.00000
218 -2.5732 1.00000
219 -2.4342 1.00000
220 -2.4295 1.00000
221 -2.4266 1.00000
222 -2.4234 1.00000
223 -2.4205 1.00000
224 -2.4144 1.00000
225 -2.3652 1.00000
226 -2.3604 1.00000
227 -2.3600 1.00000
228 -2.3568 1.00000
229 -2.3542 1.00000
230 -2.3515 1.00000
231 -2.3068 1.00000
232 -2.3020 1.00000
233 -2.2971 1.00000
234 -2.2457 1.00000
235 -2.2371 1.00000
236 -2.2193 1.00000
237 -2.1612 1.00000
238 -2.1579 1.00000
239 -2.1565 1.00000
240 -2.1488 1.00000
241 -2.1482 1.00000
242 -2.1337 1.00000
243 -2.0734 1.00000
244 -2.0702 1.00000
245 -2.0681 1.00000
246 -2.0656 1.00000
247 -2.0387 1.00000
248 -1.9649 1.00000
249 -1.7919 1.00000
250 -1.7835 1.00000
251 -1.7776 1.00000
252 -1.7608 1.00000
253 -1.7588 1.00000
254 -1.7567 1.00000
255 -1.7218 1.00000
256 -1.7112 1.00000
257 -1.7058 1.00000
258 -1.6909 1.00000
259 -1.6858 1.00000
260 -1.6834 1.00000
261 -1.6800 1.00000
262 -1.6739 1.00000
263 -1.6527 1.00000
264 -1.6507 1.00000
265 -1.6479 1.00000
266 -1.6442 1.00000
267 -1.6414 1.00000
268 -1.6363 1.00000
269 -1.4857 1.00000
270 -1.4822 1.00000
271 -1.4798 1.00000
272 -1.4675 1.00000
273 -1.4592 1.00000
274 -1.4554 1.00000
275 -1.4262 1.00000
276 -1.4207 1.00000
277 -1.4099 1.00000
278 -1.4057 1.00000
279 -1.3937 1.00000
280 -1.3746 1.00000
281 -1.3577 1.00000
282 -1.3550 1.00000
283 -1.3521 1.00000
284 -1.3446 1.00000
285 -1.3257 1.00000
286 -1.3184 1.00000
287 -1.3031 1.00000
288 -1.2072 1.00000
289 -1.2034 1.00000
290 -1.1923 1.00000
291 -1.1889 1.00000
292 -1.1868 1.00000
293 -1.1821 1.00000
294 -1.1721 1.00000
295 -1.0892 1.00000
296 -1.0827 1.00000
297 -1.0775 1.00000
298 -0.9048 1.00000
299 -0.8978 1.00000
300 -0.8585 1.00000
301 -0.6933 1.00000
302 -0.6856 1.00000
303 -0.6739 1.00000
304 -0.6681 1.00000
305 -0.6648 1.00000
306 -0.6627 1.00000
307 -0.6114 1.00000
308 -0.6073 1.00000
309 -0.5698 1.00000
310 -0.4807 1.00000
311 -0.4724 1.00000
312 -0.4684 1.00000
313 -0.4633 1.00000
314 -0.4414 1.00000
315 -0.4063 1.00000
316 -0.3585 1.00000
317 -0.3460 1.00000
318 -0.3018 1.00001
319 -0.2705 1.00039
320 -0.2673 1.00054
321 -0.2633 1.00078
322 -0.1625 0.90525
323 -0.1549 0.82109
324 -0.1101 0.14186
325 -0.1074 0.11256
326 -0.0979 0.03211
327 -0.0955 0.01759
328 -0.0939 0.00921
329 -0.0907 -0.00510
330 -0.0885 -0.01306
331 -0.0866 -0.01900
332 -0.0843 -0.02448
333 -0.0838 -0.02555
334 -0.0772 -0.03409
335 -0.0625 -0.03063
336 -0.0351 -0.00854
337 -0.0334 -0.00767
338 -0.0309 -0.00650
339 0.1015 -0.00000
340 0.1210 -0.00000
341 0.1260 -0.00000
342 0.1312 -0.00000
343 0.1454 -0.00000
344 0.1481 -0.00000
345 0.1485 -0.00000
346 0.1563 -0.00000
347 0.1619 -0.00000
348 0.1649 -0.00000
349 0.1666 -0.00000
350 0.1707 -0.00000
351 0.1735 -0.00000
352 0.1914 -0.00000
353 0.2812 -0.00000
354 0.4322 -0.00000
355 0.4390 -0.00000
356 0.4470 -0.00000
357 0.4821 -0.00000
358 0.4826 -0.00000
359 0.4834 -0.00000
360 0.4949 -0.00000
361 0.5959 -0.00000
362 0.8066 -0.00000
363 0.8161 -0.00000
364 0.8557 -0.00000
365 1.9280 0.00000
366 1.9305 0.00000
367 1.9332 0.00000
368 1.9343 0.00000
369 1.9348 0.00000
370 1.9360 0.00000
371 2.1793 0.00000
372 2.1987 0.00000
373 2.2270 0.00000
374 2.2394 0.00000
375 2.2475 0.00000
376 2.2624 0.00000
377 2.2681 0.00000
378 2.2759 0.00000
379 2.4028 0.00000
380 2.4543 0.00000
381 2.4595 0.00000
382 2.4656 0.00000
383 2.4697 0.00000
384 2.4826 0.00000
385 2.5177 0.00000
386 2.5985 0.00000
387 2.6065 0.00000
388 2.6271 0.00000
389 2.9375 0.00000
390 2.9424 0.00000
391 2.9555 0.00000
392 3.5302 0.00000
393 3.5611 0.00000
394 3.5705 0.00000
395 3.5814 0.00000
396 3.6172 0.00000
397 3.6650 0.00000
398 4.1637 0.00000
399 4.3449 0.00000
400 4.4125 0.00000
401 4.5133 0.00000
402 4.5528 0.00000
403 4.6080 0.00000
404 4.7075 0.00000
405 4.7935 0.00000
406 4.9854 0.00000
407 5.2494 0.00000
408 5.3024 0.00000
409 5.3989 0.00000
410 5.4122 0.00000
411 5.4439 0.00000
412 5.4826 0.00000
413 5.5147 0.00000
414 5.5433 0.00000
415 5.6988 0.00000
416 5.8258 0.00000
417 5.8767 0.00000
418 5.9286 0.00000
419 5.9491 0.00000
420 5.9658 0.00000
421 6.0471 0.00000
422 6.0858 0.00000
423 6.1311 0.00000
424 6.2804 0.00000
425 6.3275 0.00000
426 6.4390 0.00000
427 6.4517 0.00000
428 6.4605 0.00000
429 6.5277 0.00000
430 6.5497 0.00000
431 6.6927 0.00000
432 6.7839 0.00000
433 6.8755 0.00000
434 6.8940 0.00000
435 6.9516 0.00000
436 6.9640 0.00000
437 7.0053 0.00000
438 7.0648 0.00000
439 7.1077 0.00000
440 7.2274 0.00000
441 7.2467 0.00000
442 7.2544 0.00000
443 7.3163 0.00000
444 7.3690 0.00000
445 7.5345 0.00000
446 7.5860 0.00000
447 8.8732 0.00000
448 8.9521 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.3513 1.00000
2 -22.0490 1.00000
3 -20.9790 1.00000
4 -19.9799 1.00000
5 -10.9689 1.00000
6 -9.4962 1.00000
7 -9.4635 1.00000
8 -9.1565 1.00000
9 -8.8128 1.00000
10 -8.2055 1.00000
11 -8.2001 1.00000
12 -8.1363 1.00000
13 -7.5061 1.00000
14 -7.3251 1.00000
15 -7.3116 1.00000
16 -7.2688 1.00000
17 -7.1814 1.00000
18 -7.0214 1.00000
19 -6.9793 1.00000
20 -6.9772 1.00000
21 -6.9682 1.00000
22 -6.9648 1.00000
23 -6.8446 1.00000
24 -6.7964 1.00000
25 -6.7756 1.00000
26 -6.7377 1.00000
27 -6.6406 1.00000
28 -6.6376 1.00000
29 -6.6348 1.00000
30 -6.6001 1.00000
31 -6.5720 1.00000
32 -6.5693 1.00000
33 -6.5350 1.00000
34 -6.4708 1.00000
35 -6.4631 1.00000
36 -6.4353 1.00000
37 -6.3574 1.00000
38 -6.3535 1.00000
39 -6.3413 1.00000
40 -6.2501 1.00000
41 -6.2367 1.00000
42 -6.2350 1.00000
43 -6.2108 1.00000
44 -6.2075 1.00000
45 -6.1060 1.00000
46 -6.0973 1.00000
47 -6.0843 1.00000
48 -6.0473 1.00000
49 -6.0004 1.00000
50 -5.9937 1.00000
51 -5.9292 1.00000
52 -5.9253 1.00000
53 -5.9050 1.00000
54 -5.8971 1.00000
55 -5.8790 1.00000
56 -5.8752 1.00000
57 -5.8610 1.00000
58 -5.8470 1.00000
59 -5.8372 1.00000
60 -5.8331 1.00000
61 -5.8282 1.00000
62 -5.8239 1.00000
63 -5.8189 1.00000
64 -5.8162 1.00000
65 -5.7404 1.00000
66 -5.7360 1.00000
67 -5.6722 1.00000
68 -5.6619 1.00000
69 -5.6065 1.00000
70 -5.5997 1.00000
71 -5.5683 1.00000
72 -5.5204 1.00000
73 -5.4901 1.00000
74 -5.4770 1.00000
75 -5.4748 1.00000
76 -5.4103 1.00000
77 -5.4048 1.00000
78 -5.3569 1.00000
79 -5.2851 1.00000
80 -5.2802 1.00000
81 -5.1748 1.00000
82 -5.1660 1.00000
83 -5.1066 1.00000
84 -5.1014 1.00000
85 -5.0665 1.00000
86 -5.0547 1.00000
87 -5.0420 1.00000
88 -4.9619 1.00000
89 -4.9537 1.00000
90 -4.9387 1.00000
91 -4.9284 1.00000
92 -4.9030 1.00000
93 -4.8841 1.00000
94 -4.8717 1.00000
95 -4.8618 1.00000
96 -4.8264 1.00000
97 -4.7799 1.00000
98 -4.7620 1.00000
99 -4.7420 1.00000
100 -4.7045 1.00000
101 -4.6905 1.00000
102 -4.6601 1.00000
103 -4.6543 1.00000
104 -4.6294 1.00000
105 -4.6206 1.00000
106 -4.5926 1.00000
107 -4.5733 1.00000
108 -4.5559 1.00000
109 -4.5112 1.00000
110 -4.4958 1.00000
111 -4.4738 1.00000
112 -4.4597 1.00000
113 -4.4380 1.00000
114 -4.4322 1.00000
115 -4.3860 1.00000
116 -4.3805 1.00000
117 -4.3409 1.00000
118 -4.2763 1.00000
119 -4.2465 1.00000
120 -4.2446 1.00000
121 -4.2064 1.00000
122 -4.2046 1.00000
123 -4.1431 1.00000
124 -4.1318 1.00000
125 -4.1041 1.00000
126 -4.0549 1.00000
127 -4.0439 1.00000
128 -4.0434 1.00000
129 -4.0339 1.00000
130 -4.0092 1.00000
131 -3.9718 1.00000
132 -3.9402 1.00000
133 -3.9367 1.00000
134 -3.9357 1.00000
135 -3.9298 1.00000
136 -3.9000 1.00000
137 -3.8867 1.00000
138 -3.8721 1.00000
139 -3.8589 1.00000
140 -3.8383 1.00000
141 -3.8263 1.00000
142 -3.8109 1.00000
143 -3.8054 1.00000
144 -3.7707 1.00000
145 -3.7618 1.00000
146 -3.7181 1.00000
147 -3.6566 1.00000
148 -3.6426 1.00000
149 -3.6383 1.00000
150 -3.6294 1.00000
151 -3.6224 1.00000
152 -3.6165 1.00000
153 -3.5975 1.00000
154 -3.5610 1.00000
155 -3.5476 1.00000
156 -3.5339 1.00000
157 -3.5103 1.00000
158 -3.5036 1.00000
159 -3.4809 1.00000
160 -3.4754 1.00000
161 -3.4473 1.00000
162 -3.4364 1.00000
163 -3.4289 1.00000
164 -3.4265 1.00000
165 -3.4130 1.00000
166 -3.4062 1.00000
167 -3.4023 1.00000
168 -3.3777 1.00000
169 -3.3662 1.00000
170 -3.3616 1.00000
171 -3.3135 1.00000
172 -3.3060 1.00000
173 -3.3033 1.00000
174 -3.2839 1.00000
175 -3.2711 1.00000
176 -3.2605 1.00000
177 -3.2505 1.00000
178 -3.2391 1.00000
179 -3.2293 1.00000
180 -3.2241 1.00000
181 -3.2091 1.00000
182 -3.1757 1.00000
183 -3.1488 1.00000
184 -3.1419 1.00000
185 -3.1276 1.00000
186 -3.1116 1.00000
187 -3.1053 1.00000
188 -3.0895 1.00000
189 -3.0886 1.00000
190 -3.0772 1.00000
191 -3.0684 1.00000
192 -3.0643 1.00000
193 -3.0607 1.00000
194 -3.0455 1.00000
195 -3.0391 1.00000
196 -3.0296 1.00000
197 -3.0200 1.00000
198 -2.9930 1.00000
199 -2.9619 1.00000
200 -2.9582 1.00000
201 -2.8825 1.00000
202 -2.8701 1.00000
203 -2.8309 1.00000
204 -2.7947 1.00000
205 -2.7832 1.00000
206 -2.7607 1.00000
207 -2.7586 1.00000
208 -2.7460 1.00000
209 -2.7166 1.00000
210 -2.6579 1.00000
211 -2.6448 1.00000
212 -2.6414 1.00000
213 -2.6365 1.00000
214 -2.6244 1.00000
215 -2.5803 1.00000
216 -2.4966 1.00000
217 -2.4836 1.00000
218 -2.4758 1.00000
219 -2.4701 1.00000
220 -2.4451 1.00000
221 -2.4311 1.00000
222 -2.3234 1.00000
223 -2.3129 1.00000
224 -2.3106 1.00000
225 -2.3018 1.00000
226 -2.2995 1.00000
227 -2.2948 1.00000
228 -2.2898 1.00000
229 -2.2876 1.00000
230 -2.2711 1.00000
231 -2.2694 1.00000
232 -2.2589 1.00000
233 -2.2272 1.00000
234 -2.2098 1.00000
235 -2.2000 1.00000
236 -2.1870 1.00000
237 -2.1816 1.00000
238 -2.1064 1.00000
239 -2.1024 1.00000
240 -2.0907 1.00000
241 -2.0810 1.00000
242 -2.0486 1.00000
243 -2.0339 1.00000
244 -2.0120 1.00000
245 -1.9697 1.00000
246 -1.9216 1.00000
247 -1.8973 1.00000
248 -1.8824 1.00000
249 -1.8589 1.00000
250 -1.8478 1.00000
251 -1.8256 1.00000
252 -1.8192 1.00000
253 -1.7476 1.00000
254 -1.7292 1.00000
255 -1.7154 1.00000
256 -1.6983 1.00000
257 -1.6443 1.00000
258 -1.6352 1.00000
259 -1.5597 1.00000
260 -1.5345 1.00000
261 -1.5312 1.00000
262 -1.5160 1.00000
263 -1.5086 1.00000
264 -1.4968 1.00000
265 -1.4902 1.00000
266 -1.4497 1.00000
267 -1.4409 1.00000
268 -1.3612 1.00000
269 -1.3492 1.00000
270 -1.3287 1.00000
271 -1.3265 1.00000
272 -1.3175 1.00000
273 -1.3013 1.00000
274 -1.2762 1.00000
275 -1.2624 1.00000
276 -1.2484 1.00000
277 -1.2404 1.00000
278 -1.2350 1.00000
279 -1.2300 1.00000
280 -1.2253 1.00000
281 -1.2012 1.00000
282 -1.1903 1.00000
283 -1.1790 1.00000
284 -1.1577 1.00000
285 -1.1366 1.00000
286 -1.1276 1.00000
287 -1.1112 1.00000
288 -1.0818 1.00000
289 -1.0672 1.00000
290 -1.0345 1.00000
291 -1.0284 1.00000
292 -0.9864 1.00000
293 -0.9726 1.00000
294 -0.9701 1.00000
295 -0.9677 1.00000
296 -0.9536 1.00000
297 -0.9190 1.00000
298 -0.8155 1.00000
299 -0.8031 1.00000
300 -0.7740 1.00000
301 -0.7593 1.00000
302 -0.7502 1.00000
303 -0.7445 1.00000
304 -0.7274 1.00000
305 -0.6982 1.00000
306 -0.6820 1.00000
307 -0.6421 1.00000
308 -0.6303 1.00000
309 -0.6152 1.00000
310 -0.5789 1.00000
311 -0.5659 1.00000
312 -0.5609 1.00000
313 -0.5475 1.00000
314 -0.5133 1.00000
315 -0.4991 1.00000
316 -0.4962 1.00000
317 -0.4555 1.00000
318 -0.4473 1.00000
319 -0.4411 1.00000
320 -0.4160 1.00000
321 -0.3884 1.00000
322 -0.3803 1.00000
323 -0.3465 1.00000
324 -0.3386 1.00000
325 -0.3235 1.00000
326 -0.3173 1.00000
327 -0.3128 1.00000
328 -0.3024 1.00001
329 -0.2986 1.00002
330 -0.2678 1.00051
331 -0.2645 1.00070
332 -0.2565 1.00145
333 -0.2511 1.00229
334 -0.2414 1.00483
335 -0.2376 1.00631
336 -0.1971 1.03526
337 -0.1510 0.76946
338 -0.1271 0.38304
339 -0.1208 0.28374
340 -0.1117 0.16002
341 -0.0692 -0.03475
342 -0.0615 -0.02981
343 -0.0556 -0.02451
344 -0.0549 -0.02384
345 -0.0485 -0.01812
346 -0.0444 -0.01470
347 -0.0203 -0.00300
348 -0.0174 -0.00236
349 0.1020 -0.00000
350 0.1352 -0.00000
351 0.1364 -0.00000
352 0.1736 -0.00000
353 0.1790 -0.00000
354 0.2009 -0.00000
355 0.2080 -0.00000
356 0.2143 -0.00000
357 0.3967 -0.00000
358 0.5025 -0.00000
359 0.5236 -0.00000
360 0.5408 -0.00000
361 0.5444 -0.00000
362 0.6449 -0.00000
363 0.6880 -0.00000
364 0.7204 -0.00000
365 0.7315 -0.00000
366 0.8243 -0.00000
367 1.3486 0.00000
368 1.4753 0.00000
369 1.4827 0.00000
370 1.5488 0.00000
371 1.6465 0.00000
372 1.7476 0.00000
373 1.7945 0.00000
374 1.8488 0.00000
375 1.8506 0.00000
376 1.9370 0.00000
377 2.0422 0.00000
378 2.1711 0.00000
379 2.1832 0.00000
380 2.3540 0.00000
381 2.3650 0.00000
382 2.8057 0.00000
383 2.8433 0.00000
384 2.8607 0.00000
385 2.8905 0.00000
386 3.0295 0.00000
387 3.1470 0.00000
388 3.3937 0.00000
389 3.3962 0.00000
390 3.4266 0.00000
391 3.4487 0.00000
392 3.8218 0.00000
393 3.8761 0.00000
394 3.9503 0.00000
395 4.0339 0.00000
396 4.1083 0.00000
397 4.1686 0.00000
398 4.1945 0.00000
399 4.3154 0.00000
400 4.3359 0.00000
401 4.4968 0.00000
402 4.7483 0.00000
403 4.9296 0.00000
404 5.1213 0.00000
405 5.1274 0.00000
406 5.1582 0.00000
407 5.3093 0.00000
408 5.3464 0.00000
409 5.3744 0.00000
410 5.4449 0.00000
411 5.5224 0.00000
412 5.5546 0.00000
413 5.6090 0.00000
414 5.6832 0.00000
415 5.7804 0.00000
416 5.8184 0.00000
417 5.8811 0.00000
418 5.9255 0.00000
419 5.9623 0.00000
420 6.0073 0.00000
421 6.0412 0.00000
422 6.0606 0.00000
423 6.0661 0.00000
424 6.0766 0.00000
425 6.0928 0.00000
426 6.1471 0.00000
427 6.1956 0.00000
428 6.2288 0.00000
429 6.3198 0.00000
430 6.4440 0.00000
431 6.5300 0.00000
432 6.5561 0.00000
433 6.5951 0.00000
434 6.7184 0.00000
435 6.7766 0.00000
436 6.8253 0.00000
437 6.8295 0.00000
438 6.8539 0.00000
439 6.8699 0.00000
440 6.9015 0.00000
441 6.9219 0.00000
442 6.9467 0.00000
443 6.9749 0.00000
444 7.0145 0.00000
445 7.0479 0.00000
446 7.1482 0.00000
447 7.2790 0.00000
448 7.3077 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3513 1.00000
2 -22.0490 1.00000
3 -20.9790 1.00000
4 -19.9799 1.00000
5 -10.9689 1.00000
6 -9.4961 1.00000
7 -9.4635 1.00000
8 -9.1564 1.00000
9 -8.8129 1.00000
10 -8.2056 1.00000
11 -8.1999 1.00000
12 -8.1363 1.00000
13 -7.5037 1.00000
14 -7.3265 1.00000
15 -7.3103 1.00000
16 -7.2728 1.00000
17 -7.1846 1.00000
18 -7.0217 1.00000
19 -6.9818 1.00000
20 -6.9784 1.00000
21 -6.9657 1.00000
22 -6.9638 1.00000
23 -6.8299 1.00000
24 -6.7969 1.00000
25 -6.7827 1.00000
26 -6.7375 1.00000
27 -6.6413 1.00000
28 -6.6379 1.00000
29 -6.6334 1.00000
30 -6.5982 1.00000
31 -6.5721 1.00000
32 -6.5694 1.00000
33 -6.5342 1.00000
34 -6.4722 1.00000
35 -6.4652 1.00000
36 -6.4381 1.00000
37 -6.3577 1.00000
38 -6.3538 1.00000
39 -6.3437 1.00000
40 -6.2511 1.00000
41 -6.2379 1.00000
42 -6.2333 1.00000
43 -6.2114 1.00000
44 -6.2052 1.00000
45 -6.1062 1.00000
46 -6.0979 1.00000
47 -6.0859 1.00000
48 -6.0460 1.00000
49 -5.9961 1.00000
50 -5.9930 1.00000
51 -5.9324 1.00000
52 -5.9242 1.00000
53 -5.9022 1.00000
54 -5.8977 1.00000
55 -5.8799 1.00000
56 -5.8744 1.00000
57 -5.8620 1.00000
58 -5.8474 1.00000
59 -5.8354 1.00000
60 -5.8323 1.00000
61 -5.8255 1.00000
62 -5.8234 1.00000
63 -5.8199 1.00000
64 -5.8156 1.00000
65 -5.7426 1.00000
66 -5.7346 1.00000
67 -5.6720 1.00000
68 -5.6628 1.00000
69 -5.6088 1.00000
70 -5.5972 1.00000
71 -5.5686 1.00000
72 -5.5245 1.00000
73 -5.4898 1.00000
74 -5.4752 1.00000
75 -5.4737 1.00000
76 -5.4103 1.00000
77 -5.4061 1.00000
78 -5.3531 1.00000
79 -5.2865 1.00000
80 -5.2841 1.00000
81 -5.1713 1.00000
82 -5.1691 1.00000
83 -5.1089 1.00000
84 -5.0987 1.00000
85 -5.0621 1.00000
86 -5.0533 1.00000
87 -5.0453 1.00000
88 -4.9663 1.00000
89 -4.9561 1.00000
90 -4.9404 1.00000
91 -4.9296 1.00000
92 -4.8965 1.00000
93 -4.8855 1.00000
94 -4.8652 1.00000
95 -4.8569 1.00000
96 -4.8385 1.00000
97 -4.7793 1.00000
98 -4.7656 1.00000
99 -4.7335 1.00000
100 -4.7062 1.00000
101 -4.6857 1.00000
102 -4.6579 1.00000
103 -4.6545 1.00000
104 -4.6295 1.00000
105 -4.6250 1.00000
106 -4.5956 1.00000
107 -4.5843 1.00000
108 -4.5499 1.00000
109 -4.5070 1.00000
110 -4.4997 1.00000
111 -4.4770 1.00000
112 -4.4668 1.00000
113 -4.4408 1.00000
114 -4.4298 1.00000
115 -4.3856 1.00000
116 -4.3780 1.00000
117 -4.3373 1.00000
118 -4.2671 1.00000
119 -4.2470 1.00000
120 -4.2426 1.00000
121 -4.2156 1.00000
122 -4.2003 1.00000
123 -4.1590 1.00000
124 -4.1317 1.00000
125 -4.0877 1.00000
126 -4.0552 1.00000
127 -4.0445 1.00000
128 -4.0400 1.00000
129 -4.0127 1.00000
130 -4.0095 1.00000
131 -3.9830 1.00000
132 -3.9426 1.00000
133 -3.9382 1.00000
134 -3.9353 1.00000
135 -3.9288 1.00000
136 -3.9150 1.00000
137 -3.8827 1.00000
138 -3.8699 1.00000
139 -3.8583 1.00000
140 -3.8413 1.00000
141 -3.8231 1.00000
142 -3.8128 1.00000
143 -3.7943 1.00000
144 -3.7662 1.00000
145 -3.7420 1.00000
146 -3.7285 1.00000
147 -3.6526 1.00000
148 -3.6426 1.00000
149 -3.6360 1.00000
150 -3.6300 1.00000
151 -3.6211 1.00000
152 -3.6182 1.00000
153 -3.5961 1.00000
154 -3.5589 1.00000
155 -3.5488 1.00000
156 -3.5333 1.00000
157 -3.5105 1.00000
158 -3.5044 1.00000
159 -3.4823 1.00000
160 -3.4747 1.00000
161 -3.4490 1.00000
162 -3.4410 1.00000
163 -3.4329 1.00000
164 -3.4236 1.00000
165 -3.4168 1.00000
166 -3.4106 1.00000
167 -3.3979 1.00000
168 -3.3823 1.00000
169 -3.3703 1.00000
170 -3.3631 1.00000
171 -3.3149 1.00000
172 -3.3062 1.00000
173 -3.2905 1.00000
174 -3.2833 1.00000
175 -3.2798 1.00000
176 -3.2658 1.00000
177 -3.2496 1.00000
178 -3.2464 1.00000
179 -3.2312 1.00000
180 -3.2246 1.00000
181 -3.2186 1.00000
182 -3.1693 1.00000
183 -3.1544 1.00000
184 -3.1431 1.00000
185 -3.1228 1.00000
186 -3.1187 1.00000
187 -3.1062 1.00000
188 -3.0894 1.00000
189 -3.0871 1.00000
190 -3.0716 1.00000
191 -3.0691 1.00000
192 -3.0637 1.00000
193 -3.0564 1.00000
194 -3.0444 1.00000
195 -3.0369 1.00000
196 -3.0338 1.00000
197 -3.0224 1.00000
198 -2.9858 1.00000
199 -2.9712 1.00000
200 -2.9587 1.00000
201 -2.8783 1.00000
202 -2.8619 1.00000
203 -2.8551 1.00000
204 -2.7912 1.00000
205 -2.7752 1.00000
206 -2.7704 1.00000
207 -2.7529 1.00000
208 -2.7478 1.00000
209 -2.7073 1.00000
210 -2.6568 1.00000
211 -2.6434 1.00000
212 -2.6388 1.00000
213 -2.6358 1.00000
214 -2.6171 1.00000
215 -2.5789 1.00000
216 -2.4948 1.00000
217 -2.4853 1.00000
218 -2.4761 1.00000
219 -2.4717 1.00000
220 -2.4553 1.00000
221 -2.4369 1.00000
222 -2.3202 1.00000
223 -2.3163 1.00000
224 -2.3096 1.00000
225 -2.3065 1.00000
226 -2.2998 1.00000
227 -2.2982 1.00000
228 -2.2917 1.00000
229 -2.2862 1.00000
230 -2.2760 1.00000
231 -2.2686 1.00000
232 -2.2531 1.00000
233 -2.2282 1.00000
234 -2.2098 1.00000
235 -2.1952 1.00000
236 -2.1880 1.00000
237 -2.1787 1.00000
238 -2.1050 1.00000
239 -2.0971 1.00000
240 -2.0938 1.00000
241 -2.0886 1.00000
242 -2.0444 1.00000
243 -2.0309 1.00000
244 -2.0094 1.00000
245 -1.9579 1.00000
246 -1.9234 1.00000
247 -1.8967 1.00000
248 -1.8913 1.00000
249 -1.8582 1.00000
250 -1.8447 1.00000
251 -1.8267 1.00000
252 -1.8172 1.00000
253 -1.7430 1.00000
254 -1.7378 1.00000
255 -1.7168 1.00000
256 -1.7009 1.00000
257 -1.6405 1.00000
258 -1.6373 1.00000
259 -1.5539 1.00000
260 -1.5401 1.00000
261 -1.5314 1.00000
262 -1.5142 1.00000
263 -1.5032 1.00000
264 -1.4942 1.00000
265 -1.4910 1.00000
266 -1.4509 1.00000
267 -1.4420 1.00000
268 -1.3614 1.00000
269 -1.3475 1.00000
270 -1.3304 1.00000
271 -1.3248 1.00000
272 -1.3165 1.00000
273 -1.3030 1.00000
274 -1.2744 1.00000
275 -1.2687 1.00000
276 -1.2517 1.00000
277 -1.2453 1.00000
278 -1.2368 1.00000
279 -1.2300 1.00000
280 -1.2239 1.00000
281 -1.2006 1.00000
282 -1.1924 1.00000
283 -1.1802 1.00000
284 -1.1587 1.00000
285 -1.1362 1.00000
286 -1.1273 1.00000
287 -1.1123 1.00000
288 -1.0838 1.00000
289 -1.0576 1.00000
290 -1.0337 1.00000
291 -1.0281 1.00000
292 -0.9862 1.00000
293 -0.9724 1.00000
294 -0.9702 1.00000
295 -0.9669 1.00000
296 -0.9533 1.00000
297 -0.9266 1.00000
298 -0.8170 1.00000
299 -0.8034 1.00000
300 -0.7729 1.00000
301 -0.7605 1.00000
302 -0.7482 1.00000
303 -0.7436 1.00000
304 -0.7254 1.00000
305 -0.6999 1.00000
306 -0.6773 1.00000
307 -0.6449 1.00000
308 -0.6321 1.00000
309 -0.6143 1.00000
310 -0.5776 1.00000
311 -0.5642 1.00000
312 -0.5606 1.00000
313 -0.5469 1.00000
314 -0.5136 1.00000
315 -0.4987 1.00000
316 -0.4932 1.00000
317 -0.4550 1.00000
318 -0.4470 1.00000
319 -0.4402 1.00000
320 -0.4193 1.00000
321 -0.3865 1.00000
322 -0.3805 1.00000
323 -0.3499 1.00000
324 -0.3424 1.00000
325 -0.3214 1.00000
326 -0.3187 1.00000
327 -0.3097 1.00000
328 -0.3018 1.00001
329 -0.3004 1.00001
330 -0.2685 1.00048
331 -0.2634 1.00077
332 -0.2549 1.00166
333 -0.2540 1.00180
334 -0.2400 1.00535
335 -0.2329 1.00857
336 -0.1904 1.03377
337 -0.1487 0.73646
338 -0.1244 0.33953
339 -0.1199 0.27075
340 -0.1097 0.13687
341 -0.0687 -0.03453
342 -0.0616 -0.02985
343 -0.0566 -0.02542
344 -0.0531 -0.02217
345 -0.0494 -0.01886
346 -0.0463 -0.01623
347 -0.0205 -0.00303
348 -0.0175 -0.00239
349 0.1020 -0.00000
350 0.1284 -0.00000
351 0.1368 -0.00000
352 0.1731 -0.00000
353 0.1777 -0.00000
354 0.2002 -0.00000
355 0.2084 -0.00000
356 0.2145 -0.00000
357 0.3987 -0.00000
358 0.5065 -0.00000
359 0.5214 -0.00000
360 0.5404 -0.00000
361 0.5435 -0.00000
362 0.6485 -0.00000
363 0.6863 -0.00000
364 0.7198 -0.00000
365 0.7353 -0.00000
366 0.8248 -0.00000
367 1.3466 0.00000
368 1.4745 0.00000
369 1.4826 0.00000
370 1.5538 0.00000
371 1.6436 0.00000
372 1.7494 0.00000
373 1.7907 0.00000
374 1.8483 0.00000
375 1.8504 0.00000
376 1.9394 0.00000
377 2.0433 0.00000
378 2.1725 0.00000
379 2.1786 0.00000
380 2.3540 0.00000
381 2.3603 0.00000
382 2.8136 0.00000
383 2.8383 0.00000
384 2.8568 0.00000
385 2.8911 0.00000
386 3.0375 0.00000
387 3.1340 0.00000
388 3.3944 0.00000
389 3.3959 0.00000
390 3.4258 0.00000
391 3.4441 0.00000
392 3.8291 0.00000
393 3.8502 0.00000
394 3.9860 0.00000
395 4.0171 0.00000
396 4.0969 0.00000
397 4.1662 0.00000
398 4.2019 0.00000
399 4.3189 0.00000
400 4.3355 0.00000
401 4.5360 0.00000
402 4.7143 0.00000
403 4.9273 0.00000
404 5.1157 0.00000
405 5.1274 0.00000
406 5.1781 0.00000
407 5.2942 0.00000
408 5.3347 0.00000
409 5.3592 0.00000
410 5.4776 0.00000
411 5.5353 0.00000
412 5.5859 0.00000
413 5.6094 0.00000
414 5.6666 0.00000
415 5.7765 0.00000
416 5.8082 0.00000
417 5.8529 0.00000
418 5.9267 0.00000
419 5.9764 0.00000
420 6.0007 0.00000
421 6.0303 0.00000
422 6.0569 0.00000
423 6.0653 0.00000
424 6.0717 0.00000
425 6.0889 0.00000
426 6.1319 0.00000
427 6.1829 0.00000
428 6.2149 0.00000
429 6.3718 0.00000
430 6.4864 0.00000
431 6.5185 0.00000
432 6.5368 0.00000
433 6.5849 0.00000
434 6.6805 0.00000
435 6.7592 0.00000
436 6.8105 0.00000
437 6.8362 0.00000
438 6.8550 0.00000
439 6.8820 0.00000
440 6.9230 0.00000
441 6.9497 0.00000
442 6.9851 0.00000
443 6.9955 0.00000
444 7.0394 0.00000
445 7.1329 0.00000
446 7.1949 0.00000
447 7.2625 0.00000
448 7.3209 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.3513 1.00000
2 -22.0489 1.00000
3 -20.9790 1.00000
4 -19.9799 1.00000
5 -10.9689 1.00000
6 -9.4962 1.00000
7 -9.4638 1.00000
8 -9.1570 1.00000
9 -8.8129 1.00000
10 -8.2029 1.00000
11 -8.2011 1.00000
12 -8.1363 1.00000
13 -7.5069 1.00000
14 -7.3201 1.00000
15 -7.3119 1.00000
16 -7.2721 1.00000
17 -7.1821 1.00000
18 -7.0201 1.00000
19 -6.9809 1.00000
20 -6.9776 1.00000
21 -6.9687 1.00000
22 -6.9651 1.00000
23 -6.8503 1.00000
24 -6.7927 1.00000
25 -6.7759 1.00000
26 -6.7379 1.00000
27 -6.6407 1.00000
28 -6.6373 1.00000
29 -6.6355 1.00000
30 -6.5979 1.00000
31 -6.5702 1.00000
32 -6.5679 1.00000
33 -6.5341 1.00000
34 -6.4704 1.00000
35 -6.4690 1.00000
36 -6.4357 1.00000
37 -6.3560 1.00000
38 -6.3530 1.00000
39 -6.3432 1.00000
40 -6.2471 1.00000
41 -6.2410 1.00000
42 -6.2338 1.00000
43 -6.2119 1.00000
44 -6.2101 1.00000
45 -6.1038 1.00000
46 -6.1010 1.00000
47 -6.0832 1.00000
48 -6.0446 1.00000
49 -5.9965 1.00000
50 -5.9950 1.00000
51 -5.9236 1.00000
52 -5.9205 1.00000
53 -5.9044 1.00000
54 -5.8963 1.00000
55 -5.8786 1.00000
56 -5.8769 1.00000
57 -5.8552 1.00000
58 -5.8482 1.00000
59 -5.8405 1.00000
60 -5.8323 1.00000
61 -5.8264 1.00000
62 -5.8234 1.00000
63 -5.8190 1.00000
64 -5.8156 1.00000
65 -5.7393 1.00000
66 -5.7373 1.00000
67 -5.6737 1.00000
68 -5.6622 1.00000
69 -5.6135 1.00000
70 -5.6001 1.00000
71 -5.5711 1.00000
72 -5.5133 1.00000
73 -5.4910 1.00000
74 -5.4770 1.00000
75 -5.4740 1.00000
76 -5.4125 1.00000
77 -5.4065 1.00000
78 -5.3566 1.00000
79 -5.2844 1.00000
80 -5.2813 1.00000
81 -5.1732 1.00000
82 -5.1688 1.00000
83 -5.1162 1.00000
84 -5.0969 1.00000
85 -5.0634 1.00000
86 -5.0534 1.00000
87 -5.0442 1.00000
88 -4.9661 1.00000
89 -4.9543 1.00000
90 -4.9452 1.00000
91 -4.9263 1.00000
92 -4.8976 1.00000
93 -4.8861 1.00000
94 -4.8667 1.00000
95 -4.8594 1.00000
96 -4.8281 1.00000
97 -4.7949 1.00000
98 -4.7585 1.00000
99 -4.7395 1.00000
100 -4.7031 1.00000
101 -4.6770 1.00000
102 -4.6589 1.00000
103 -4.6498 1.00000
104 -4.6291 1.00000
105 -4.6211 1.00000
106 -4.5975 1.00000
107 -4.5742 1.00000
108 -4.5508 1.00000
109 -4.5123 1.00000
110 -4.4942 1.00000
111 -4.4850 1.00000
112 -4.4705 1.00000
113 -4.4389 1.00000
114 -4.4299 1.00000
115 -4.3870 1.00000
116 -4.3795 1.00000
117 -4.3360 1.00000
118 -4.2732 1.00000
119 -4.2499 1.00000
120 -4.2466 1.00000
121 -4.2121 1.00000
122 -4.1991 1.00000
123 -4.1511 1.00000
124 -4.1280 1.00000
125 -4.0862 1.00000
126 -4.0559 1.00000
127 -4.0406 1.00000
128 -4.0388 1.00000
129 -4.0175 1.00000
130 -4.0071 1.00000
131 -3.9851 1.00000
132 -3.9417 1.00000
133 -3.9371 1.00000
134 -3.9342 1.00000
135 -3.9259 1.00000
136 -3.9091 1.00000
137 -3.8738 1.00000
138 -3.8675 1.00000
139 -3.8616 1.00000
140 -3.8408 1.00000
141 -3.8261 1.00000
142 -3.8164 1.00000
143 -3.8051 1.00000
144 -3.7727 1.00000
145 -3.7618 1.00000
146 -3.7271 1.00000
147 -3.6531 1.00000
148 -3.6406 1.00000
149 -3.6385 1.00000
150 -3.6284 1.00000
151 -3.6198 1.00000
152 -3.6158 1.00000
153 -3.5956 1.00000
154 -3.5504 1.00000
155 -3.5472 1.00000
156 -3.5311 1.00000
157 -3.5146 1.00000
158 -3.5096 1.00000
159 -3.4842 1.00000
160 -3.4746 1.00000
161 -3.4484 1.00000
162 -3.4374 1.00000
163 -3.4357 1.00000
164 -3.4300 1.00000
165 -3.4136 1.00000
166 -3.4126 1.00000
167 -3.4066 1.00000
168 -3.3898 1.00000
169 -3.3693 1.00000
170 -3.3664 1.00000
171 -3.3156 1.00000
172 -3.3102 1.00000
173 -3.2909 1.00000
174 -3.2800 1.00000
175 -3.2766 1.00000
176 -3.2636 1.00000
177 -3.2573 1.00000
178 -3.2461 1.00000
179 -3.2324 1.00000
180 -3.2240 1.00000
181 -3.2132 1.00000
182 -3.1694 1.00000
183 -3.1576 1.00000
184 -3.1439 1.00000
185 -3.1202 1.00000
186 -3.1091 1.00000
187 -3.1048 1.00000
188 -3.0923 1.00000
189 -3.0805 1.00000
190 -3.0756 1.00000
191 -3.0686 1.00000
192 -3.0560 1.00000
193 -3.0503 1.00000
194 -3.0461 1.00000
195 -3.0339 1.00000
196 -3.0290 1.00000
197 -3.0181 1.00000
198 -2.9895 1.00000
199 -2.9772 1.00000
200 -2.9586 1.00000
201 -2.8731 1.00000
202 -2.8667 1.00000
203 -2.8487 1.00000
204 -2.7908 1.00000
205 -2.7834 1.00000
206 -2.7653 1.00000
207 -2.7535 1.00000
208 -2.7433 1.00000
209 -2.7230 1.00000
210 -2.6565 1.00000
211 -2.6486 1.00000
212 -2.6435 1.00000
213 -2.6378 1.00000
214 -2.6185 1.00000
215 -2.5802 1.00000
216 -2.4954 1.00000
217 -2.4885 1.00000
218 -2.4735 1.00000
219 -2.4709 1.00000
220 -2.4615 1.00000
221 -2.4217 1.00000
222 -2.3203 1.00000
223 -2.3138 1.00000
224 -2.3080 1.00000
225 -2.3023 1.00000
226 -2.2977 1.00000
227 -2.2962 1.00000
228 -2.2922 1.00000
229 -2.2861 1.00000
230 -2.2787 1.00000
231 -2.2690 1.00000
232 -2.2465 1.00000
233 -2.2272 1.00000
234 -2.2036 1.00000
235 -2.2000 1.00000
236 -2.1841 1.00000
237 -2.1779 1.00000
238 -2.1044 1.00000
239 -2.1000 1.00000
240 -2.0910 1.00000
241 -2.0867 1.00000
242 -2.0435 1.00000
243 -2.0285 1.00000
244 -2.0208 1.00000
245 -1.9558 1.00000
246 -1.9241 1.00000
247 -1.8964 1.00000
248 -1.8873 1.00000
249 -1.8509 1.00000
250 -1.8400 1.00000
251 -1.8353 1.00000
252 -1.8239 1.00000
253 -1.7435 1.00000
254 -1.7346 1.00000
255 -1.7128 1.00000
256 -1.7069 1.00000
257 -1.6406 1.00000
258 -1.6331 1.00000
259 -1.5614 1.00000
260 -1.5393 1.00000
261 -1.5359 1.00000
262 -1.5126 1.00000
263 -1.5073 1.00000
264 -1.4925 1.00000
265 -1.4897 1.00000
266 -1.4498 1.00000
267 -1.4411 1.00000
268 -1.3586 1.00000
269 -1.3471 1.00000
270 -1.3336 1.00000
271 -1.3259 1.00000
272 -1.3195 1.00000
273 -1.3064 1.00000
274 -1.2708 1.00000
275 -1.2652 1.00000
276 -1.2486 1.00000
277 -1.2387 1.00000
278 -1.2317 1.00000
279 -1.2274 1.00000
280 -1.2222 1.00000
281 -1.1978 1.00000
282 -1.1928 1.00000
283 -1.1825 1.00000
284 -1.1607 1.00000
285 -1.1364 1.00000
286 -1.1249 1.00000
287 -1.1121 1.00000
288 -1.0860 1.00000
289 -1.0737 1.00000
290 -1.0329 1.00000
291 -1.0304 1.00000
292 -0.9841 1.00000
293 -0.9722 1.00000
294 -0.9678 1.00000
295 -0.9659 1.00000
296 -0.9495 1.00000
297 -0.9248 1.00000
298 -0.8144 1.00000
299 -0.8032 1.00000
300 -0.7872 1.00000
301 -0.7596 1.00000
302 -0.7501 1.00000
303 -0.7455 1.00000
304 -0.7064 1.00000
305 -0.6982 1.00000
306 -0.6835 1.00000
307 -0.6429 1.00000
308 -0.6309 1.00000
309 -0.6141 1.00000
310 -0.5744 1.00000
311 -0.5648 1.00000
312 -0.5607 1.00000
313 -0.5483 1.00000
314 -0.5139 1.00000
315 -0.5008 1.00000
316 -0.5002 1.00000
317 -0.4525 1.00000
318 -0.4478 1.00000
319 -0.4423 1.00000
320 -0.4188 1.00000
321 -0.3868 1.00000
322 -0.3825 1.00000
323 -0.3495 1.00000
324 -0.3390 1.00000
325 -0.3285 1.00000
326 -0.3222 1.00000
327 -0.3114 1.00000
328 -0.2991 1.00002
329 -0.2970 1.00002
330 -0.2659 1.00061
331 -0.2638 1.00075
332 -0.2555 1.00158
333 -0.2526 1.00201
334 -0.2429 1.00432
335 -0.2312 1.00953
336 -0.2020 1.03313
337 -0.1470 0.71180
338 -0.1259 0.36445
339 -0.1162 0.21820
340 -0.1088 0.12685
341 -0.0655 -0.03280
342 -0.0569 -0.02569
343 -0.0532 -0.02226
344 -0.0512 -0.02045
345 -0.0463 -0.01620
346 -0.0423 -0.01316
347 -0.0202 -0.00296
348 -0.0169 -0.00227
349 0.1187 -0.00000
350 0.1352 -0.00000
351 0.1377 -0.00000
352 0.1637 -0.00000
353 0.1746 -0.00000
354 0.1939 -0.00000
355 0.2072 -0.00000
356 0.2141 -0.00000
357 0.3931 -0.00000
358 0.5023 -0.00000
359 0.5306 -0.00000
360 0.5415 -0.00000
361 0.5432 -0.00000
362 0.6665 -0.00000
363 0.6715 -0.00000
364 0.7243 -0.00000
365 0.7287 -0.00000
366 0.8025 -0.00000
367 1.3482 0.00000
368 1.4799 0.00000
369 1.4823 0.00000
370 1.5320 0.00000
371 1.6547 0.00000
372 1.7579 0.00000
373 1.7942 0.00000
374 1.8465 0.00000
375 1.8504 0.00000
376 1.9565 0.00000
377 2.0325 0.00000
378 2.1682 0.00000
379 2.1759 0.00000
380 2.3518 0.00000
381 2.3587 0.00000
382 2.8135 0.00000
383 2.8403 0.00000
384 2.8603 0.00000
385 2.8815 0.00000
386 3.0108 0.00000
387 3.1670 0.00000
388 3.3931 0.00000
389 3.3981 0.00000
390 3.4128 0.00000
391 3.4490 0.00000
392 3.8311 0.00000
393 3.8881 0.00000
394 3.9443 0.00000
395 4.0071 0.00000
396 4.1241 0.00000
397 4.1630 0.00000
398 4.1804 0.00000
399 4.3232 0.00000
400 4.3412 0.00000
401 4.5696 0.00000
402 4.6917 0.00000
403 4.8916 0.00000
404 5.0996 0.00000
405 5.1279 0.00000
406 5.1644 0.00000
407 5.3087 0.00000
408 5.3574 0.00000
409 5.3777 0.00000
410 5.4827 0.00000
411 5.5140 0.00000
412 5.5644 0.00000
413 5.5961 0.00000
414 5.6959 0.00000
415 5.7774 0.00000
416 5.8461 0.00000
417 5.8579 0.00000
418 5.9035 0.00000
419 5.9842 0.00000
420 6.0157 0.00000
421 6.0396 0.00000
422 6.0586 0.00000
423 6.0722 0.00000
424 6.0736 0.00000
425 6.0891 0.00000
426 6.1096 0.00000
427 6.1680 0.00000
428 6.2041 0.00000
429 6.3421 0.00000
430 6.4464 0.00000
431 6.5057 0.00000
432 6.5303 0.00000
433 6.6738 0.00000
434 6.7047 0.00000
435 6.7599 0.00000
436 6.7973 0.00000
437 6.8405 0.00000
438 6.8678 0.00000
439 6.8753 0.00000
440 6.8976 0.00000
441 6.9621 0.00000
442 6.9776 0.00000
443 7.0121 0.00000
444 7.0389 0.00000
445 7.0642 0.00000
446 7.1922 0.00000
447 7.2089 0.00000
448 7.3072 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.3513 1.00000
2 -22.0490 1.00000
3 -20.9790 1.00000
4 -19.9800 1.00000
5 -10.9689 1.00000
6 -9.4670 1.00000
7 -9.1596 1.00000
8 -9.0336 1.00000
9 -9.0248 1.00000
10 -9.0223 1.00000
11 -7.7128 1.00000
12 -7.6857 1.00000
13 -7.6813 1.00000
14 -7.3412 1.00000
15 -7.3321 1.00000
16 -7.3239 1.00000
17 -7.2572 1.00000
18 -6.8942 1.00000
19 -6.8585 1.00000
20 -6.8563 1.00000
21 -6.8534 1.00000
22 -6.8511 1.00000
23 -6.8456 1.00000
24 -6.8020 1.00000
25 -6.6408 1.00000
26 -6.5988 1.00000
27 -6.5819 1.00000
28 -6.5698 1.00000
29 -6.5489 1.00000
30 -6.5461 1.00000
31 -6.5422 1.00000
32 -6.5328 1.00000
33 -6.4970 1.00000
34 -6.4944 1.00000
35 -6.4912 1.00000
36 -6.4889 1.00000
37 -6.4848 1.00000
38 -6.4804 1.00000
39 -6.3603 1.00000
40 -6.3514 1.00000
41 -6.3455 1.00000
42 -6.3403 1.00000
43 -6.3385 1.00000
44 -6.3342 1.00000
45 -6.2933 1.00000
46 -6.2906 1.00000
47 -6.2863 1.00000
48 -6.0561 1.00000
49 -6.0495 1.00000
50 -6.0462 1.00000
51 -6.0423 1.00000
52 -6.0409 1.00000
53 -6.0374 1.00000
54 -5.9287 1.00000
55 -5.9213 1.00000
56 -5.9156 1.00000
57 -5.8776 1.00000
58 -5.8547 1.00000
59 -5.8499 1.00000
60 -5.8457 1.00000
61 -5.8450 1.00000
62 -5.8429 1.00000
63 -5.5885 1.00000
64 -5.5690 1.00000
65 -5.5612 1.00000
66 -5.5508 1.00000
67 -5.5468 1.00000
68 -5.5442 1.00000
69 -5.5425 1.00000
70 -5.5398 1.00000
71 -5.5362 1.00000
72 -5.5219 1.00000
73 -5.5057 1.00000
74 -5.5016 1.00000
75 -5.4205 1.00000
76 -5.4124 1.00000
77 -5.4090 1.00000
78 -5.3999 1.00000
79 -5.3965 1.00000
80 -5.3933 1.00000
81 -5.3772 1.00000
82 -5.2815 1.00000
83 -5.2786 1.00000
84 -5.2521 1.00000
85 -5.0827 1.00000
86 -5.0547 1.00000
87 -5.0389 1.00000
88 -4.9499 1.00000
89 -4.9357 1.00000
90 -4.9302 1.00000
91 -4.9281 1.00000
92 -4.9240 1.00000
93 -4.9191 1.00000
94 -4.9088 1.00000
95 -4.9062 1.00000
96 -4.8999 1.00000
97 -4.8938 1.00000
98 -4.8747 1.00000
99 -4.7897 1.00000
100 -4.7765 1.00000
101 -4.7741 1.00000
102 -4.7223 1.00000
103 -4.6569 1.00000
104 -4.5966 1.00000
105 -4.5916 1.00000
106 -4.5818 1.00000
107 -4.5755 1.00000
108 -4.5691 1.00000
109 -4.5631 1.00000
110 -4.5339 1.00000
111 -4.4309 1.00000
112 -4.4290 1.00000
113 -4.4146 1.00000
114 -4.3127 1.00000
115 -4.3085 1.00000
116 -4.2811 1.00000
117 -4.2607 1.00000
118 -4.2098 1.00000
119 -4.2045 1.00000
120 -4.2023 1.00000
121 -4.1986 1.00000
122 -4.1976 1.00000
123 -4.1950 1.00000
124 -4.1930 1.00000
125 -4.1845 1.00000
126 -4.1806 1.00000
127 -4.1780 1.00000
128 -4.1703 1.00000
129 -4.0569 1.00000
130 -3.9279 1.00000
131 -3.9109 1.00000
132 -3.9007 1.00000
133 -3.8819 1.00000
134 -3.8785 1.00000
135 -3.8702 1.00000
136 -3.8666 1.00000
137 -3.8514 1.00000
138 -3.8296 1.00000
139 -3.8078 1.00000
140 -3.7930 1.00000
141 -3.7371 1.00000
142 -3.7335 1.00000
143 -3.7279 1.00000
144 -3.7236 1.00000
145 -3.7180 1.00000
146 -3.7132 1.00000
147 -3.6361 1.00000
148 -3.6307 1.00000
149 -3.6271 1.00000
150 -3.6232 1.00000
151 -3.6223 1.00000
152 -3.6186 1.00000
153 -3.6168 1.00000
154 -3.5936 1.00000
155 -3.5918 1.00000
156 -3.5616 1.00000
157 -3.5569 1.00000
158 -3.5459 1.00000
159 -3.5424 1.00000
160 -3.5324 1.00000
161 -3.5187 1.00000
162 -3.4887 1.00000
163 -3.4844 1.00000
164 -3.4726 1.00000
165 -3.4308 1.00000
166 -3.4169 1.00000
167 -3.3912 1.00000
168 -3.3767 1.00000
169 -3.3465 1.00000
170 -3.3407 1.00000
171 -3.3365 1.00000
172 -3.3314 1.00000
173 -3.3270 1.00000
174 -3.3230 1.00000
175 -3.3195 1.00000
176 -3.3143 1.00000
177 -3.3029 1.00000
178 -3.2938 1.00000
179 -3.2897 1.00000
180 -3.2715 1.00000
181 -3.2479 1.00000
182 -3.2460 1.00000
183 -3.2370 1.00000
184 -3.1947 1.00000
185 -3.1913 1.00000
186 -3.1812 1.00000
187 -3.1614 1.00000
188 -3.1585 1.00000
189 -3.1468 1.00000
190 -3.1127 1.00000
191 -3.0820 1.00000
192 -3.0416 1.00000
193 -3.0186 1.00000
194 -3.0154 1.00000
195 -3.0097 1.00000
196 -3.0061 1.00000
197 -2.9942 1.00000
198 -2.9011 1.00000
199 -2.8992 1.00000
200 -2.8928 1.00000
201 -2.8902 1.00000
202 -2.8817 1.00000
203 -2.8628 1.00000
204 -2.8274 1.00000
205 -2.8149 1.00000
206 -2.7804 1.00000
207 -2.7474 1.00000
208 -2.7182 1.00000
209 -2.7112 1.00000
210 -2.6158 1.00000
211 -2.5995 1.00000
212 -2.5960 1.00000
213 -2.5815 1.00000
214 -2.3508 1.00000
215 -2.3380 1.00000
216 -2.3332 1.00000
217 -2.2742 1.00000
218 -2.2660 1.00000
219 -2.2572 1.00000
220 -2.2556 1.00000
221 -2.2501 1.00000
222 -2.2432 1.00000
223 -2.2267 1.00000
224 -2.2171 1.00000
225 -2.2115 1.00000
226 -2.1747 1.00000
227 -2.1615 1.00000
228 -2.1539 1.00000
229 -2.1411 1.00000
230 -2.1263 1.00000
231 -2.1153 1.00000
232 -2.1060 1.00000
233 -2.1023 1.00000
234 -2.0980 1.00000
235 -2.0871 1.00000
236 -2.0768 1.00000
237 -2.0708 1.00000
238 -2.0657 1.00000
239 -1.9989 1.00000
240 -1.9890 1.00000
241 -1.9788 1.00000
242 -1.9763 1.00000
243 -1.9716 1.00000
244 -1.9589 1.00000
245 -1.9414 1.00000
246 -1.9361 1.00000
247 -1.8750 1.00000
248 -1.8468 1.00000
249 -1.8405 1.00000
250 -1.8353 1.00000
251 -1.8307 1.00000
252 -1.8269 1.00000
253 -1.8102 1.00000
254 -1.8037 1.00000
255 -1.7986 1.00000
256 -1.7837 1.00000
257 -1.7758 1.00000
258 -1.7504 1.00000
259 -1.7380 1.00000
260 -1.7284 1.00000
261 -1.7212 1.00000
262 -1.5126 1.00000
263 -1.4999 1.00000
264 -1.4681 1.00000
265 -1.3953 1.00000
266 -1.3891 1.00000
267 -1.3869 1.00000
268 -1.3422 1.00000
269 -1.3333 1.00000
270 -1.3286 1.00000
271 -1.3253 1.00000
272 -1.3205 1.00000
273 -1.3019 1.00000
274 -1.2330 1.00000
275 -1.2266 1.00000
276 -1.2079 1.00000
277 -1.1295 1.00000
278 -1.1213 1.00000
279 -1.1184 1.00000
280 -1.1129 1.00000
281 -1.1089 1.00000
282 -1.1060 1.00000
283 -1.0925 1.00000
284 -1.0863 1.00000
285 -1.0652 1.00000
286 -1.0042 1.00000
287 -0.9826 1.00000
288 -0.9717 1.00000
289 -0.9617 1.00000
290 -0.9584 1.00000
291 -0.9536 1.00000
292 -0.9493 1.00000
293 -0.9468 1.00000
294 -0.9419 1.00000
295 -0.9403 1.00000
296 -0.9290 1.00000
297 -0.9160 1.00000
298 -0.9092 1.00000
299 -0.9027 1.00000
300 -0.8966 1.00000
301 -0.8539 1.00000
302 -0.8340 1.00000
303 -0.7998 1.00000
304 -0.7387 1.00000
305 -0.6699 1.00000
306 -0.6609 1.00000
307 -0.6550 1.00000
308 -0.6459 1.00000
309 -0.6414 1.00000
310 -0.6078 1.00000
311 -0.5476 1.00000
312 -0.5431 1.00000
313 -0.5355 1.00000
314 -0.4756 1.00000
315 -0.4718 1.00000
316 -0.4655 1.00000
317 -0.4622 1.00000
318 -0.4539 1.00000
319 -0.4427 1.00000
320 -0.4342 1.00000
321 -0.4317 1.00000
322 -0.4098 1.00000
323 -0.3741 1.00000
324 -0.3692 1.00000
325 -0.3654 1.00000
326 -0.3610 1.00000
327 -0.3548 1.00000
328 -0.3403 1.00000
329 -0.3255 1.00000
330 -0.3186 1.00000
331 -0.3143 1.00000
332 -0.3061 1.00001
333 -0.3037 1.00001
334 -0.3010 1.00001
335 -0.2977 1.00002
336 -0.2948 1.00003
337 -0.2891 1.00005
338 -0.2877 1.00006
339 -0.2769 1.00020
340 -0.2654 1.00065
341 -0.2583 1.00123
342 -0.2532 1.00192
343 -0.1580 0.85821
344 -0.0251 -0.00429
345 -0.0210 -0.00316
346 -0.0167 -0.00224
347 -0.0109 -0.00136
348 -0.0084 -0.00109
349 0.0094 -0.00019
350 0.0323 -0.00001
351 0.0354 -0.00001
352 0.0529 -0.00000
353 0.3100 -0.00000
354 0.3142 -0.00000
355 0.3257 -0.00000
356 0.3303 -0.00000
357 0.3320 -0.00000
358 0.3360 -0.00000
359 0.4953 -0.00000
360 0.5406 -0.00000
361 0.5493 -0.00000
362 0.5537 -0.00000
363 0.5610 -0.00000
364 0.5628 -0.00000
365 0.5641 -0.00000
366 0.6549 -0.00000
367 0.7080 -0.00000
368 0.7300 -0.00000
369 1.0652 -0.00000
370 1.0852 -0.00000
371 1.1991 0.00000
372 1.5662 0.00000
373 1.5891 0.00000
374 1.5978 0.00000
375 1.6016 0.00000
376 1.6471 0.00000
377 1.7272 0.00000
378 2.5564 0.00000
379 2.6246 0.00000
380 2.6690 0.00000
381 2.7407 0.00000
382 2.7860 0.00000
383 2.8980 0.00000
384 3.1649 0.00000
385 3.1682 0.00000
386 3.1719 0.00000
387 3.6355 0.00000
388 3.6419 0.00000
389 3.6494 0.00000
390 3.8045 0.00000
391 3.8597 0.00000
392 3.8622 0.00000
393 3.8876 0.00000
394 3.9108 0.00000
395 4.0056 0.00000
396 4.1003 0.00000
397 4.1119 0.00000
398 4.1224 0.00000
399 4.4971 0.00000
400 4.5133 0.00000
401 4.5202 0.00000
402 4.5306 0.00000
403 4.7178 0.00000
404 4.7852 0.00000
405 4.8125 0.00000
406 4.8198 0.00000
407 4.8419 0.00000
408 5.1131 0.00000
409 5.3213 0.00000
410 5.4034 0.00000
411 5.4706 0.00000
412 5.5865 0.00000
413 5.5957 0.00000
414 5.7309 0.00000
415 5.8170 0.00000
416 5.8616 0.00000
417 5.8922 0.00000
418 5.9406 0.00000
419 5.9694 0.00000
420 5.9947 0.00000
421 6.0312 0.00000
422 6.0851 0.00000
423 6.1333 0.00000
424 6.1769 0.00000
425 6.2191 0.00000
426 6.2895 0.00000
427 6.3724 0.00000
428 6.4396 0.00000
429 6.4970 0.00000
430 6.5114 0.00000
431 6.5583 0.00000
432 6.6146 0.00000
433 6.6186 0.00000
434 6.6618 0.00000
435 6.6860 0.00000
436 6.7055 0.00000
437 6.7198 0.00000
438 6.7662 0.00000
439 6.8651 0.00000
440 6.9877 0.00000
441 7.0597 0.00000
442 7.1336 0.00000
443 7.2809 0.00000
444 7.4017 0.00000
445 7.4556 0.00000
446 7.5650 0.00000
447 7.6118 0.00000
448 7.7730 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
-6.659 -0.000 -0.000 -0.011 -0.000 -6.757 -0.000 -0.000
-0.000 -6.542 -0.000 0.001 -0.012 -0.000 -6.643 -0.000
-0.000 -0.000 -6.534 -0.000 0.001 -0.000 -0.000 -6.635
-0.011 0.001 -0.000 -6.543 0.000 -0.011 0.001 -0.000
-0.000 -0.012 0.001 0.000 -6.660 -0.000 -0.011 0.001
-6.757 -0.000 -0.000 -0.011 -0.000 -6.839 -0.000 -0.000
-0.000 -6.643 -0.000 0.001 -0.011 -0.000 -6.728 -0.000
-0.000 -0.000 -6.635 -0.000 0.001 -0.000 -0.000 -6.721
-0.011 0.001 -0.000 -6.644 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.757 -0.000 -0.011 0.001
-0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.036
-0.000 -0.000 -0.053 0.000 0.000 -0.000 -0.000 -0.053
-0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000
0.000 -0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.006
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000
0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.659 -0.000 -0.000 -0.011 -0.000 -6.757 -0.000 -0.000
-0.000 -6.542 -0.000 0.001 -0.012 -0.000 -6.643 -0.000
-0.000 -0.000 -6.534 -0.000 0.001 -0.000 -0.000 -6.635
-0.011 0.001 -0.000 -6.543 0.000 -0.011 0.001 -0.000
-0.000 -0.012 0.001 0.000 -6.660 -0.000 -0.011 0.001
-6.757 -0.000 -0.000 -0.011 -0.000 -6.839 -0.000 -0.000
-0.000 -6.643 -0.000 0.001 -0.011 -0.000 -6.728 -0.000
-0.000 -0.000 -6.635 -0.000 0.001 -0.000 -0.000 -6.721
-0.011 0.001 -0.000 -6.644 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.757 -0.000 -0.011 0.001
-0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.036
-0.000 -0.000 -0.053 0.000 0.000 -0.000 -0.000 -0.053
-0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.002 -0.000
0.000 -0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.006
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.001 -0.000 0.000 -0.000
0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 -0.000 -0.000 0.001 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.147 0.002 -0.003 -0.230 0.001 -2.111 -0.003 0.002 0.052 -0.001 0.001 -0.001 0.001 -0.000 -0.050 -0.000
0.002 4.019 -0.002 0.007 -0.228 -0.003 -2.210 0.002 -0.005 0.057 0.003 -0.000 -0.263 0.000 0.000 0.015
-0.003 -0.002 4.324 -0.003 0.004 0.002 0.002 -2.744 0.001 -0.002 0.861 -0.141 0.001 -0.325 -0.001 -0.000
-0.230 0.007 -0.003 4.000 0.008 0.060 -0.005 0.001 -2.198 -0.006 -0.006 0.001 0.000 -0.000 -0.264 0.000
0.001 -0.228 0.004 0.008 3.141 -0.001 0.048 -0.002 -0.006 -2.109 -0.003 0.001 -0.048 -0.001 0.001 0.003
-2.111 -0.003 0.002 0.060 -0.001 2.707 0.004 -0.001 0.068 0.001 -0.000 -0.000 -0.001 -0.000 0.050 0.000
-0.003 -2.210 0.002 -0.005 0.048 0.004 2.231 -0.002 0.004 0.072 -0.003 0.001 0.249 -0.000 -0.000 -0.017
0.002 0.002 -2.744 0.001 -0.002 -0.001 -0.002 2.938 0.001 0.001 -0.749 0.099 -0.001 0.378 0.001 0.000
0.052 -0.005 0.001 -2.198 -0.006 0.068 0.004 0.001 2.224 0.005 0.005 -0.001 -0.000 0.001 0.250 0.000
-0.001 0.057 -0.002 -0.006 -2.109 0.001 0.072 0.001 0.005 2.707 0.002 -0.000 0.047 0.001 -0.001 -0.003
0.001 0.003 0.861 -0.006 -0.003 -0.000 -0.003 -0.749 0.005 0.002 2.314 -0.468 0.001 0.187 -0.000 -0.000
-0.001 -0.000 -0.141 0.001 0.001 -0.000 0.001 0.099 -0.001 -0.000 -0.468 0.118 -0.000 -0.068 0.000 0.000
0.001 -0.263 0.001 0.000 -0.048 -0.001 0.249 -0.001 -0.000 0.047 0.001 -0.000 0.279 -0.000 0.000 -0.014
-0.000 0.000 -0.325 -0.000 -0.001 -0.000 -0.000 0.378 0.001 0.001 0.187 -0.068 -0.000 0.153 0.000 0.000
-0.050 0.000 -0.001 -0.264 0.001 0.050 -0.000 0.001 0.250 -0.001 -0.000 0.000 0.000 0.000 0.279 -0.000
-0.000 0.015 -0.000 0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 0.000 -0.000 0.001
0.000 -0.000 0.007 0.000 0.000 0.000 -0.000 -0.020 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000
0.003 0.000 0.000 0.015 -0.000 -0.003 0.000 -0.000 -0.017 0.000 0.000 -0.000 -0.000 -0.000 -0.014 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.65911
E6 (eV) : -19.9054
E8 (eV) : -17.7537
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 386574.12861385805.30463************ -260.95800 125.61927 185.04521
Hartree396822.36184396169.25123************ -135.43408 105.45950 184.28632
E(xc) -2989.59982 -2990.32067 -3009.60513 -0.46778 0.08206 -0.11529
Local ************************801432.73162 373.99246 -225.40220 -368.37123
n-local 306.90589 310.30774 243.70259 -0.54627 -0.72973 -0.30179
augment 3335.34110 3336.54850 3451.30135 0.77625 -0.82842 -0.05004
Kinetic 9844.21301 9848.86836 10178.20382 19.14093 -3.93317 1.22240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62425 -39.55774 -26.61098 0.01095 -0.01032 -0.03648
-------------------------------------------------------------------------------------
Total -73.08887 -66.17332 -0.79555 -3.48554 0.25699 1.67910
in kB -37.86420 -34.28155 -0.41214 -1.80571 0.13314 0.86987
external pressure = -24.19 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
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.754E+00 0.470E+00 0.286E+04 0.752E+00 -.456E+00 -.286E+04 -.531E-03 -.152E-01 -.988E+00 0.283E-03 -.320E-03 -.115E-02
-.140E+00 -.754E+00 0.287E+04 0.132E+00 0.760E+00 -.286E+04 0.565E-02 -.426E-02 -.999E+00 0.122E-03 -.279E-03 -.156E-02
-.299E+00 -.191E+00 0.287E+04 0.298E+00 0.205E+00 -.286E+04 0.254E-02 -.960E-02 -.100E+01 -.262E-03 -.461E-03 -.126E-02
-.989E-01 -.753E+00 0.287E+04 0.948E-01 0.772E+00 -.287E+04 0.398E-02 -.192E-01 -.105E+01 -.888E-03 -.200E-03 -.131E-02
-.383E+00 -.751E-01 0.286E+04 0.380E+00 0.377E-01 -.286E+04 0.852E-02 0.378E-01 -.101E+01 -.259E-03 0.181E-03 -.123E-02
-.175E+01 -.779E+00 0.286E+04 0.168E+01 0.750E+00 -.286E+04 0.737E-01 0.340E-01 -.103E+01 -.781E-03 -.116E-03 -.103E-02
-.934E+00 0.700E-01 0.287E+04 0.940E+00 -.913E-01 -.287E+04 -.376E-02 0.227E-01 -.104E+01 -.151E-03 -.424E-03 -.994E-03
-.342E-01 -.260E+00 0.286E+04 0.102E-01 0.283E+00 -.286E+04 0.296E-01 -.168E-01 -.101E+01 -.427E-03 0.257E-03 -.161E-02
0.649E-01 0.529E+00 0.287E+04 -.639E-01 -.484E+00 -.286E+04 -.163E-02 -.451E-01 -.105E+01 -.156E-03 0.868E-04 -.672E-03
0.539E+00 0.108E+01 0.286E+04 -.537E+00 -.103E+01 -.286E+04 -.697E-02 -.528E-01 -.102E+01 0.303E-03 0.364E-03 -.816E-03
0.885E-01 0.159E+00 0.287E+04 -.884E-01 -.149E+00 -.286E+04 -.608E-03 -.101E-01 -.105E+01 0.923E-03 -.148E-04 -.896E-03
0.466E+00 0.156E+00 0.287E+04 -.479E+00 -.128E+00 -.286E+04 0.154E-01 -.275E-01 -.104E+01 -.324E-03 0.263E-03 -.960E-03
0.511E+00 -.543E-01 0.287E+04 -.464E+00 0.283E-01 -.286E+04 -.460E-01 0.281E-01 -.104E+01 0.497E-03 -.137E-03 -.748E-03
0.444E+00 0.211E+00 0.287E+04 -.440E+00 -.228E+00 -.287E+04 -.807E-02 0.177E-01 -.101E+01 0.356E-03 0.308E-05 -.101E-02
0.115E+01 0.147E+00 0.286E+04 -.111E+01 -.163E+00 -.286E+04 -.459E-01 0.156E-01 -.101E+01 0.711E-03 0.203E-03 -.130E-02
0.885E+00 0.341E+00 0.287E+04 -.901E+00 -.343E+00 -.287E+04 0.108E-01 0.881E-04 -.939E+00 0.532E-04 0.597E-03 -.128E-02
0.101E+01 -.159E+01 0.106E+04 -.101E+01 0.157E+01 -.106E+04 0.447E-02 0.230E-01 -.424E+00 0.926E-03 0.132E-03 -.253E-02
-.112E+01 0.304E+00 0.106E+04 0.115E+01 -.305E+00 -.106E+04 -.379E-01 0.473E-03 -.397E+00 -.136E-03 -.187E-03 -.269E-02
-.246E+01 -.218E+01 0.106E+04 0.245E+01 0.219E+01 -.106E+04 0.928E-02 -.816E-02 -.450E+00 0.274E-03 -.702E-03 -.272E-02
0.551E+01 0.240E+00 0.106E+04 -.551E+01 -.261E+00 -.106E+04 -.122E-01 0.201E-01 -.413E+00 0.463E-04 0.897E-03 -.267E-02
-.335E+00 0.220E+01 0.106E+04 0.304E+00 -.218E+01 -.106E+04 0.351E-01 -.202E-01 -.414E+00 0.131E-02 -.147E-03 -.267E-02
0.395E+01 0.533E+01 0.106E+04 -.393E+01 -.529E+01 -.105E+04 -.104E-01 -.470E-01 -.433E+00 0.397E-03 0.671E-03 -.278E-02
0.652E+00 -.571E+00 0.106E+04 -.635E+00 0.627E+00 -.106E+04 -.130E-01 -.566E-01 -.379E+00 -.640E-03 -.203E-03 -.288E-02
0.186E+01 0.200E+01 0.105E+04 -.173E+01 -.194E+01 -.105E+04 -.130E+00 -.772E-01 -.511E+00 -.935E-03 0.264E-03 -.281E-02
-.477E+01 -.327E-01 0.107E+04 0.476E+01 0.652E-01 -.107E+04 0.181E-01 -.441E-01 -.420E+00 -.544E-05 -.625E-03 -.267E-02
-.125E+01 -.539E+01 0.106E+04 0.126E+01 0.535E+01 -.106E+04 -.824E-02 0.390E-01 -.482E+00 -.914E-03 -.331E-03 -.277E-02
0.499E+00 -.881E+00 0.107E+04 -.529E+00 0.864E+00 -.107E+04 0.423E-01 0.171E-01 -.400E+00 0.951E-04 0.481E-03 -.265E-02
0.259E+01 -.479E+01 0.106E+04 -.260E+01 0.474E+01 -.106E+04 0.832E-02 0.781E-01 -.437E+00 -.286E-03 0.468E-03 -.260E-02
-.359E+01 0.253E+01 0.106E+04 0.357E+01 -.250E+01 -.106E+04 0.253E-01 -.247E-01 -.493E+00 -.475E-03 -.361E-03 -.273E-02
-.278E-01 0.918E+00 0.106E+04 0.133E-01 -.898E+00 -.106E+04 0.928E-02 -.156E-01 -.440E+00 0.587E-03 -.105E-03 -.263E-02
-.213E+01 0.557E+01 0.106E+04 0.204E+01 -.555E+01 -.106E+04 0.986E-01 -.373E-01 -.424E+00 0.102E-02 -.234E-04 -.260E-02
-.397E+00 -.277E+01 0.106E+04 0.424E+00 0.278E+01 -.106E+04 -.188E-01 0.160E-02 -.426E+00 -.126E-02 -.212E-03 -.277E-02
0.739E+01 0.173E+02 -.752E+03 -.753E+01 -.172E+02 0.752E+03 0.117E+00 -.688E-01 0.105E+00 0.636E-03 0.414E-03 -.230E-02
0.147E+02 -.945E+01 -.756E+03 -.147E+02 0.940E+01 0.756E+03 0.338E-02 0.389E-01 0.267E+00 -.443E-04 0.688E-03 -.250E-02
0.173E+02 0.110E+02 -.793E+03 -.170E+02 -.109E+02 0.793E+03 -.291E+00 -.141E+00 -.230E-01 -.189E-03 0.699E-03 -.215E-02
0.657E+01 -.421E+01 -.773E+03 -.658E+01 0.420E+01 0.772E+03 0.407E-02 0.156E-01 0.366E+00 0.253E-03 0.353E-03 -.247E-02
-.591E+00 0.158E+02 -.771E+03 0.637E+00 -.158E+02 0.771E+03 -.551E-01 -.131E-01 0.422E+00 0.106E-02 -.368E-04 -.249E-02
-.134E+01 -.199E+01 -.781E+03 0.135E+01 0.201E+01 0.781E+03 -.907E-02 -.127E-01 0.407E+00 0.925E-03 -.334E-03 -.229E-02
0.494E+01 0.108E+02 -.776E+03 -.495E+01 -.108E+02 0.776E+03 0.880E-02 0.213E-01 0.384E+00 0.446E-03 0.102E-03 -.197E-02
0.692E+01 -.691E+01 -.772E+03 -.689E+01 0.694E+01 0.772E+03 -.347E-01 -.108E-01 0.435E+00 0.406E-03 0.125E-03 -.275E-02
-.141E+02 -.819E+01 -.768E+03 0.141E+02 0.818E+01 0.768E+03 0.245E-01 0.677E-02 0.377E+00 0.352E-05 -.587E-03 -.230E-02
-.164E+02 0.129E+02 -.744E+03 0.164E+02 -.130E+02 0.744E+03 0.263E-01 0.423E-01 0.370E+00 0.207E-03 -.310E-03 -.256E-02
-.747E+01 -.146E+02 -.737E+03 0.749E+01 0.146E+02 0.737E+03 -.346E-02 0.408E-02 0.237E+00 -.214E-03 -.209E-03 -.240E-02
-.657E+01 0.529E+01 -.772E+03 0.658E+01 -.534E+01 0.771E+03 0.203E-02 0.432E-01 0.469E+00 -.651E-03 -.631E-04 -.237E-02
-.710E+01 -.123E+02 -.775E+03 0.709E+01 0.123E+02 0.774E+03 0.117E-01 0.179E-01 0.414E+00 -.441E-03 -.558E-03 -.207E-02
0.878E-01 -.712E+00 -.779E+03 -.124E+00 0.732E+00 0.779E+03 0.544E-01 -.517E-02 0.435E+00 -.109E-02 -.453E-04 -.217E-02
0.137E+01 -.182E+02 -.761E+03 -.142E+01 0.182E+02 0.761E+03 0.478E-01 -.100E-01 0.460E+00 -.893E-03 -.628E-04 -.255E-02
-.464E+01 0.430E+01 -.781E+03 0.464E+01 -.429E+01 0.781E+03 0.695E-02 0.313E-03 0.347E+00 -.419E-03 -.180E-03 -.265E-02
-.264E+02 0.363E+02 -.239E+04 0.267E+02 -.366E+02 0.239E+04 -.339E+00 0.328E+00 0.229E+01 0.228E-03 -.394E-04 -.108E-02
0.171E+02 0.789E+02 -.258E+04 -.170E+02 -.792E+02 0.258E+04 -.112E+00 0.299E+00 0.100E+01 0.524E-03 0.119E-03 -.811E-03
0.767E+02 0.481E+02 -.247E+04 -.771E+02 -.484E+02 0.246E+04 0.305E+00 0.378E+00 0.251E+01 0.120E-03 0.400E-03 -.849E-03
-.296E+02 0.631E+02 -.259E+04 0.296E+02 -.632E+02 0.259E+04 -.357E-01 0.559E-01 0.668E+00 0.264E-03 -.532E-04 -.127E-02
0.167E+02 -.908E+02 -.250E+04 -.165E+02 0.914E+02 0.250E+04 -.239E+00 -.564E+00 0.925E+00 -.234E-03 0.109E-03 -.115E-02
0.721E+01 -.249E+02 -.263E+04 -.723E+01 0.249E+02 0.263E+04 0.253E-01 -.394E-02 0.899E+00 -.145E-03 0.440E-04 -.140E-02
0.501E+02 -.456E+02 -.258E+04 -.502E+02 0.458E+02 0.258E+04 0.166E+00 -.226E+00 0.839E+00 0.192E-03 0.254E-03 -.129E-02
0.484E+01 0.101E+02 -.263E+04 -.484E+01 -.101E+02 0.263E+04 -.846E-02 0.333E-01 0.972E+00 0.539E-03 0.109E-04 -.121E-02
0.262E+02 0.329E+02 -.262E+04 -.263E+02 -.332E+02 0.262E+04 0.132E+00 0.292E+00 0.115E+01 -.234E-03 0.153E-03 -.628E-03
0.252E+02 0.119E+02 -.261E+04 -.255E+02 -.119E+02 0.261E+04 0.291E+00 0.300E-01 0.114E+01 -.207E-03 0.160E-03 -.960E-03
-.146E+02 0.177E+02 -.263E+04 0.146E+02 -.177E+02 0.263E+04 0.281E-01 0.117E-02 0.978E+00 -.555E-03 -.492E-04 -.108E-02
-.676E+02 0.156E+02 -.257E+04 0.677E+02 -.156E+02 0.257E+04 -.991E-01 -.254E-01 0.705E+00 -.137E-03 -.268E-03 -.108E-02
-.829E+01 -.726E+01 -.263E+04 0.828E+01 0.722E+01 0.263E+04 0.153E-01 0.633E-01 0.992E+00 0.182E-03 -.200E-03 -.645E-03
-.514E+02 -.715E+02 -.256E+04 0.515E+02 0.714E+02 0.256E+04 -.284E-01 0.659E-01 0.240E+00 -.130E-03 -.340E-03 -.838E-03
-.391E+01 -.433E+02 -.262E+04 0.395E+01 0.432E+02 0.262E+04 -.284E-01 0.889E-01 0.953E+00 -.576E-03 -.147E-03 -.867E-03
-.192E+02 -.249E+02 -.262E+04 0.191E+02 0.249E+02 0.262E+04 0.881E-01 0.311E-01 0.992E+00 0.165E-03 -.172E-03 -.101E-02
-.616E+02 0.806E+02 -.290E+03 0.671E+02 -.875E+02 0.290E+03 -.548E+01 0.635E+01 -.425E-01 0.594E-05 0.245E-04 -.123E-04
-.534E+02 -.677E+02 -.278E+03 0.557E+02 0.712E+02 0.277E+03 -.366E+01 -.488E+01 0.148E+01 -.332E-05 -.167E-04 0.154E-05
-.315E+02 0.914E+01 -.312E+03 0.371E+02 -.978E+01 0.313E+03 -.663E+01 0.674E+00 -.109E+01 0.300E-04 0.149E-04 -.174E-04
0.377E+02 -.875E+02 -.319E+03 -.396E+02 0.949E+02 0.320E+03 0.188E+01 -.772E+01 -.963E+00 0.212E-04 0.597E-05 -.365E-04
-.254E+01 0.300E+02 -.173E+04 -.338E+02 -.256E+02 0.174E+04 0.381E+02 -.286E+01 -.686E+01 0.778E-04 0.558E-04 -.475E-05
0.162E+03 0.430E+02 -.186E+04 -.186E+03 -.761E+02 0.186E+04 0.248E+02 0.331E+02 0.144E+01 0.139E-03 0.930E-04 -.122E-03
-.293E+03 0.252E+02 -.148E+04 0.330E+03 -.233E+02 0.147E+04 -.409E+02 -.284E+01 0.885E+01 -.129E-03 0.629E-04 -.147E-03
0.143E+03 -.260E+03 -.149E+04 -.167E+03 0.308E+03 0.149E+04 0.229E+02 -.469E+02 0.485E+00 0.115E-03 -.120E-03 -.108E-03
0.558E+02 0.239E+03 -.154E+04 -.593E+02 -.243E+03 0.155E+04 0.900E+01 0.372E+01 -.327E+01 0.954E-04 0.127E-03 -.888E-04
-----------------------------------------------------------------------------------------------
-.401E+02 0.207E+02 0.590E+00 -.171E-12 -.824E-12 0.500E-11 0.401E+02 -.207E+02 -.476E+00 0.351E-03 0.239E-03 -.116E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05196 6.38778 29.04966 -0.002012 -0.001191 0.018660
9.66717 8.78571 29.04787 -0.001583 0.001521 0.012260
8.28227 6.38769 29.05081 0.001386 0.003855 0.022585
6.89551 8.78769 29.04534 -0.001015 -0.000366 0.013239
12.43891 3.98513 0.00012 0.004659 0.000577 0.030934
11.05251 1.58603 29.04714 0.003174 0.004845 0.029604
9.66749 3.98557 29.04638 0.001214 0.000875 0.019407
2.73729 1.58695 29.05194 0.005135 0.006836 0.032056
15.21036 8.78858 29.04829 -0.000808 -0.000309 0.011875
13.82381 6.38768 29.05122 -0.004307 -0.004853 0.022516
12.43875 8.78709 29.04708 0.000487 -0.000050 0.015927
5.51008 6.38757 29.05212 0.001562 0.001328 0.018686
8.28263 1.58489 29.04758 0.000885 0.001872 0.024532
6.89614 3.98596 29.05188 -0.003435 0.000878 0.013281
5.50979 1.58495 29.05180 -0.008597 -0.000791 0.027935
4.12313 3.98602 29.04957 -0.005103 -0.001390 0.033884
12.43863 7.18322 2.29543 -0.001492 0.000982 -0.047807
11.05507 4.78496 2.29385 -0.005368 -0.000881 -0.040442
9.66755 7.18492 2.30068 0.004665 -0.001712 -0.048193
13.82931 4.78189 2.30588 -0.010001 -0.000056 -0.045381
11.05151 9.58568 2.29494 0.005172 -0.001961 -0.045305
4.12404 2.38987 2.30686 0.007574 -0.010164 -0.022477
8.28365 9.58756 2.29185 0.003137 -0.001667 -0.044714
12.45051 2.39051 2.30627 -0.007407 -0.011143 -0.043692
8.28104 4.78578 2.29468 0.012368 -0.012300 -0.056334
6.89668 7.18504 2.29638 0.005636 0.002063 -0.058467
5.50693 4.78313 2.30123 0.012625 0.000767 -0.077361
15.21058 7.17994 2.29471 -0.006141 0.018817 -0.070095
9.66948 2.38450 2.29571 0.001971 0.005760 -0.039702
13.82512 9.58706 2.29513 -0.004698 0.003413 -0.048902
6.88925 2.38764 2.29684 0.015165 -0.015892 -0.055797
16.59853 9.58749 2.29293 0.006507 0.016917 -0.058624
5.50340 3.18257 4.56283 -0.020289 0.005964 -0.005654
4.12631 5.58172 4.55810 0.005930 -0.009345 0.002366
2.75696 3.18819 4.58920 -0.005833 0.005611 0.014555
12.43715 5.57907 4.55196 -0.006856 0.002136 -0.015757
6.89979 0.78197 4.54988 -0.007474 0.001101 -0.016784
11.05630 7.98157 4.55019 0.003012 -0.000306 -0.020406
4.12417 0.77633 4.55238 -0.004679 -0.004842 -0.005030
13.82846 7.98470 4.54434 -0.000342 0.012376 -0.034279
9.66746 5.57680 4.55499 0.005312 -0.004421 -0.021041
8.28533 3.17481 4.54247 0.015231 -0.014041 -0.053067
6.90136 5.58338 4.54777 0.016489 0.031919 -0.073219
11.05758 3.17772 4.54826 0.015479 -0.005341 -0.016016
8.28024 7.98155 4.55097 0.000547 0.008412 -0.023785
1.35268 0.78243 4.54784 0.016764 0.014241 -0.009610
5.50820 7.98755 4.54108 -0.000263 0.034017 -0.061380
9.66944 0.78099 4.55419 0.011135 0.008814 -0.025550
6.91418 3.96831 6.79042 -0.012990 0.011619 0.026538
5.51546 1.55692 6.84118 -0.025586 -0.009471 0.036651
4.12265 3.99000 6.89744 -0.065646 0.019992 0.147107
8.28790 1.56873 6.85575 0.006412 -0.021676 0.026760
5.52745 6.40353 6.81720 -0.036606 0.031336 0.008570
15.21251 8.77835 6.84673 -0.000026 0.020417 0.035732
13.81282 6.39123 6.82857 -0.002730 0.026577 0.042660
12.44140 8.77438 6.84376 -0.006050 0.005836 0.042932
2.73462 1.55782 6.84528 0.010726 0.020748 0.066400
12.42466 3.97471 6.84549 0.002594 0.009957 0.059995
11.05370 1.57236 6.84641 0.008231 0.005358 0.045394
9.67627 3.97389 6.85017 0.019130 0.004576 0.034780
9.66847 8.76820 6.84465 0.002033 0.018220 0.044541
8.29149 6.37693 6.86405 0.031052 0.023089 0.044038
6.89938 8.77370 6.84342 0.011856 0.031061 0.036622
11.04976 6.37421 6.84703 0.008763 0.012879 0.044305
7.59951 3.54901 9.42741 0.071392 -0.460801 -0.165231
7.58350 5.08866 9.17554 -1.404386 -1.360760 0.392073
5.36829 4.37178 9.36397 -0.982370 0.038823 -0.312772
4.15592 5.39855 9.31740 -0.038316 -0.313977 -0.155050
6.95610 4.28152 9.42323 1.734984 1.528051 -0.525637
4.36194 4.44191 9.20066 0.488823 0.025975 0.251539
8.73684 4.33802 11.59458 -4.034534 -0.922845 1.210080
6.57739 5.51867 11.93389 -1.310997 1.184208 0.449244
7.20631 4.24112 11.94105 5.448722 -0.022067 -1.066696
-----------------------------------------------------------------------------------
total drift: 0.000452 0.000355 -0.002001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8544285244 eV
energy without entropy= -454.8556271709 energy(sigma->0) = -454.85482807
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.790
3 0.375 0.214 7.201 7.790
4 0.375 0.213 7.203 7.791
5 0.375 0.213 7.202 7.790
6 0.375 0.212 7.204 7.792
7 0.375 0.213 7.202 7.790
8 0.375 0.213 7.202 7.790
9 0.375 0.213 7.204 7.791
10 0.375 0.213 7.202 7.790
11 0.375 0.213 7.202 7.790
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.204 7.791
14 0.375 0.213 7.202 7.791
15 0.375 0.213 7.202 7.790
16 0.375 0.212 7.203 7.790
17 0.365 0.273 7.197 7.835
18 0.365 0.273 7.198 7.836
19 0.366 0.273 7.197 7.835
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.197 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.836
25 0.365 0.273 7.197 7.836
26 0.366 0.273 7.197 7.836
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.199 7.837
29 0.366 0.273 7.195 7.834
30 0.365 0.273 7.196 7.834
31 0.365 0.272 7.200 7.837
32 0.365 0.273 7.195 7.833
33 0.366 0.276 7.195 7.838
34 0.366 0.274 7.200 7.839
35 0.366 0.275 7.191 7.832
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.276 7.197 7.840
43 0.367 0.276 7.199 7.841
44 0.366 0.274 7.199 7.838
45 0.365 0.273 7.200 7.838
46 0.366 0.274 7.198 7.837
47 0.367 0.275 7.199 7.841
48 0.366 0.274 7.199 7.839
49 0.371 0.227 7.211 7.809
50 0.374 0.213 7.211 7.798
51 0.352 0.227 7.180 7.760
52 0.376 0.216 7.206 7.798
53 0.377 0.217 7.217 7.811
54 0.376 0.216 7.202 7.794
55 0.377 0.217 7.210 7.804
56 0.376 0.217 7.201 7.794
57 0.374 0.213 7.207 7.794
58 0.375 0.214 7.206 7.795
59 0.376 0.216 7.202 7.793
60 0.377 0.218 7.205 7.799
61 0.377 0.217 7.200 7.793
62 0.378 0.218 7.208 7.805
63 0.377 0.218 7.200 7.794
64 0.377 0.217 7.200 7.794
65 1.164 0.639 0.359 2.162
66 1.056 0.529 0.290 1.875
67 1.122 0.706 0.328 2.156
68 1.162 0.613 0.343 2.118
69 0.148 0.638 0.000 0.786
70 0.148 0.637 0.000 0.784
71 0.156 0.610 0.000 0.766
72 0.155 0.627 0.000 0.781
73 0.526 0.690 0.093 1.308
--------------------------------------------------
tot 29.33 21.33 462.24 512.90
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): 6283.337
User time (sec): 4821.919
System time (sec): 1461.419
Elapsed time (sec): 6288.103
Maximum memory used (kb): 206152.
Average memory used (kb): N/A
Minor page faults: 640826
Major page faults: 9
Voluntary context switches: 3450