./iterations/neb1_max1_image04_iter10_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.25 05:40:28
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 0.665 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.80
2 0.415 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.80
19 2.80
3 0.415 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.80
4 0.165 0.915 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.915 0.415 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.915 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79
24 2.81
7 0.665 0.415 1.000- 6 2.77 5 2.77 13 2.77 1 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.79 24 2.79
22 2.80
9 0.914 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 32 2.80
28 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.665 0.915 1.000- 10 2.77 9 2.77 1 2.77 15 2.77 2 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.165 0.665 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.665 0.165 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.80
31 2.80
14 0.415 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.79 31 2.80
27 2.80
15 0.415 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.165 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.748 0.748 0.079- 40 2.76 38 2.76 18 2.77 19 2.77 28 2.77 36 2.77 21 2.77 20 2.77
30 2.78 10 2.79 1 2.79 11 2.80
18 0.748 0.499 0.079- 41 2.76 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.749 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.80 2 2.80
20 0.999 0.498 0.079- 24 2.76 36 2.76 34 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 38 2.77 23 2.77 37 2.77 19 2.77 39 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.079- 33 2.76 24 2.76 39 2.76 20 2.77 31 2.77 27 2.77 23 2.77 21 2.78
35 2.78 16 2.80 8 2.80 15 2.81
23 0.248 0.999 0.079- 45 2.76 21 2.77 46 2.77 39 2.77 24 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.79 2 2.79 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
8 2.79 5 2.80 35 2.80 6 2.81
25 0.498 0.498 0.078- 43 2.76 42 2.77 41 2.77 29 2.77 19 2.77 31 2.77 18 2.77 26 2.77
27 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 25 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 34 2.77 25 2.77 26 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.249 0.079- 42 2.75 32 2.77 44 2.77 48 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.80 13 2.80
30 0.748 0.999 0.079- 40 2.76 37 2.77 48 2.77 29 2.77 21 2.77 31 2.77 32 2.77 17 2.78
28 2.78 13 2.79 9 2.80 11 2.80
31 0.498 0.249 0.079- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.078- 47 2.75 29 2.77 48 2.77 23 2.77 46 2.77 30 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 27 2.78 37 2.78 31 2.78
43 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.76 27 2.77 36 2.77 40 2.78 43 2.78 53 2.78
28 2.78 47 2.78 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 20 2.79
58 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.157- 20 2.76 41 2.77 18 2.77 44 2.77 38 2.77 35 2.77 17 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 42 2.77 30 2.77 31 2.77 21 2.77 40 2.77 38 2.77 48 2.77 39 2.77
33 2.78 50 2.80 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.081 0.157- 22 2.76 45 2.76 46 2.77 23 2.77 21 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 61 2.80 57 2.81
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.156- 18 2.76 36 2.77 43 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 60 2.80 62 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.332 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.331 0.156- 24 2.75 46 2.76 29 2.77 48 2.77 36 2.77 18 2.77 41 2.77 42 2.78
35 2.78 58 2.80 60 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.81 61 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 39 2.77 23 2.77 47 2.77 48 2.77 45 2.77 32 2.77
35 2.78 57 2.80 63 2.80 59 2.81
47 0.081 0.833 0.156- 32 2.75 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
53 2.78 34 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77
37 2.77 54 2.80 59 2.80 52 2.80
49 0.416 0.415 0.233- 66 2.66 65 2.68 33 2.74 42 2.76 43 2.77 60 2.77 52 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.416 0.163 0.236- 56 2.76 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.163 0.415 0.238- 68 2.69 67 2.71 58 2.77 55 2.78 57 2.79 35 2.80 49 2.80 50 2.81
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.74 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.915 0.915 0.236- 53 2.76 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 36 2.79 58 2.79 40 2.79 53 2.80
34 2.80
56 0.665 0.915 0.236- 55 2.75 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.81
58 0.913 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.915 0.165 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 64 2.77 49 2.77 62 2.78 52 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 39 2.80 38 2.80
45 2.81
62 0.416 0.665 0.236- 61 2.76 64 2.76 63 2.77 53 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.165 0.915 0.235- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.80
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.507 0.362 0.321- 69 0.99 66 1.56 49 2.68
66 0.417 0.523 0.315- 69 0.99 65 1.56 67 2.36 49 2.66
67 0.252 0.449 0.321- 70 1.00 68 1.57 66 2.36 51 2.71
68 0.090 0.551 0.319- 70 0.98 67 1.57 51 2.69
69 0.413 0.441 0.327- 65 0.99 66 0.99
70 0.161 0.452 0.317- 68 0.98 67 1.00
71 0.558 0.452 0.405-
72 0.300 0.583 0.418-
73 0.428 0.451 0.413-
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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664516880 0.665432520 0.999850620
0.414710710 0.915243090 0.999768880
0.414689600 0.665475880 0.999801780
0.164565110 0.915493930 0.999629330
0.914688490 0.415306610 0.000114120
0.914589050 0.165468220 0.999822190
0.664766250 0.415262280 0.999731040
0.164640740 0.165504560 0.000177070
0.914420440 0.915540880 0.999634310
0.914485730 0.665371460 0.999907760
0.664623400 0.915315190 0.999722780
0.164519870 0.665454560 0.999767410
0.664814580 0.165193460 0.999782300
0.414704850 0.415212480 0.999765290
0.414639310 0.165221210 0.000054760
0.164564300 0.415227690 0.000097750
0.748145840 0.748391610 0.078711670
0.748271080 0.498599290 0.078739600
0.498226500 0.748508680 0.078800310
0.998554940 0.498349190 0.079217990
0.498062490 0.998464250 0.078747630
0.248029730 0.249022450 0.079398380
0.248295100 0.998745630 0.078659070
0.998827680 0.249131950 0.079191770
0.498247250 0.498480650 0.078454080
0.248104000 0.748754750 0.078445530
0.248035910 0.498461790 0.078743820
0.998161420 0.748308070 0.078522420
0.748378770 0.248593660 0.078692660
0.747987510 0.998773010 0.078653770
0.497604300 0.248723560 0.078719720
0.998016920 0.999130730 0.078486810
0.330465490 0.332095970 0.156920850
0.081775010 0.581568250 0.156804170
0.082612420 0.332570630 0.158049080
0.831519910 0.581542690 0.156599580
0.581624900 0.081912920 0.156391050
0.581905380 0.831624660 0.156420490
0.331690630 0.081305040 0.156675830
0.831713960 0.832140980 0.156097070
0.582093140 0.581123670 0.156382600
0.582372500 0.330957530 0.155886060
0.331763050 0.582423990 0.155799820
0.832555970 0.331236670 0.156380840
0.331326140 0.832112510 0.156216820
0.081590520 0.082303790 0.156428470
0.080876000 0.832874240 0.155734100
0.831807420 0.081942490 0.156475840
0.415767330 0.414631500 0.233308600
0.416176420 0.162795200 0.235567390
0.162797350 0.415460220 0.237862330
0.665643420 0.164166080 0.235841860
0.164587050 0.667733120 0.234374030
0.914914170 0.915304740 0.235541760
0.912731830 0.666942960 0.235247260
0.665152970 0.914713730 0.235632190
0.165365140 0.163026230 0.236074340
0.913088220 0.414952230 0.236008150
0.915167310 0.164537790 0.235812710
0.665830190 0.414575600 0.235483130
0.415434890 0.914272120 0.235733770
0.415721360 0.665457660 0.235535720
0.165281820 0.914932510 0.235441180
0.664780780 0.664899330 0.235787710
0.506695270 0.362109700 0.320565260
0.416839230 0.523297730 0.314914760
0.251701970 0.449105660 0.321416180
0.089750660 0.550735460 0.319047840
0.413033640 0.441282480 0.326848310
0.161204290 0.451580660 0.316955610
0.557943350 0.452331990 0.404577750
0.299832030 0.582657130 0.418325300
0.428142320 0.450918230 0.412802960
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)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 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 13.205630 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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 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)
0.66451688 0.66543252 0.99985062
0.41471071 0.91524309 0.99976888
0.41468960 0.66547588 0.99980178
0.16456511 0.91549393 0.99962933
0.91468849 0.41530661 0.00011412
0.91458905 0.16546822 0.99982219
0.66476625 0.41526228 0.99973104
0.16464074 0.16550456 0.00017707
0.91442044 0.91554088 0.99963431
0.91448573 0.66537146 0.99990776
0.66462340 0.91531519 0.99972278
0.16451987 0.66545456 0.99976741
0.66481458 0.16519346 0.99978230
0.41470485 0.41521248 0.99976529
0.41463931 0.16522121 0.00005476
0.16456430 0.41522769 0.00009775
0.74814584 0.74839161 0.07871167
0.74827108 0.49859929 0.07873960
0.49822650 0.74850868 0.07880031
0.99855494 0.49834919 0.07921799
0.49806249 0.99846425 0.07874763
0.24802973 0.24902245 0.07939838
0.24829510 0.99874563 0.07865907
0.99882768 0.24913195 0.07919177
0.49824725 0.49848065 0.07845408
0.24810400 0.74875475 0.07844553
0.24803591 0.49846179 0.07874382
0.99816142 0.74830807 0.07852242
0.74837877 0.24859366 0.07869266
0.74798751 0.99877301 0.07865377
0.49760430 0.24872356 0.07871972
0.99801692 0.99913073 0.07848681
0.33046549 0.33209597 0.15692085
0.08177501 0.58156825 0.15680417
0.08261242 0.33257063 0.15804908
0.83151991 0.58154269 0.15659958
0.58162490 0.08191292 0.15639105
0.58190538 0.83162466 0.15642049
0.33169063 0.08130504 0.15667583
0.83171396 0.83214098 0.15609707
0.58209314 0.58112367 0.15638260
0.58237250 0.33095753 0.15588606
0.33176305 0.58242399 0.15579982
0.83255597 0.33123667 0.15638084
0.33132614 0.83211251 0.15621682
0.08159052 0.08230379 0.15642847
0.08087600 0.83287424 0.15573410
0.83180742 0.08194249 0.15647584
0.41576733 0.41463150 0.23330860
0.41617642 0.16279520 0.23556739
0.16279735 0.41546022 0.23786233
0.66564342 0.16416608 0.23584186
0.16458705 0.66773312 0.23437403
0.91491417 0.91530474 0.23554176
0.91273183 0.66694296 0.23524726
0.66515297 0.91471373 0.23563219
0.16536514 0.16302623 0.23607434
0.91308822 0.41495223 0.23600815
0.91516731 0.16453779 0.23581271
0.66583019 0.41457560 0.23548313
0.41543489 0.91427212 0.23573377
0.41572136 0.66545766 0.23553572
0.16528182 0.91493251 0.23544118
0.66478078 0.66489933 0.23578771
0.50669527 0.36210970 0.32056526
0.41683923 0.52329773 0.31491476
0.25170197 0.44910566 0.32141618
0.08975066 0.55073546 0.31904784
0.41303364 0.44128248 0.32684831
0.16120429 0.45158066 0.31695561
0.55794335 0.45233199 0.40457775
0.29983203 0.58265713 0.41832530
0.42814232 0.45091823 0.41280296
position of ions in cartesian coordinates (Angst):
11.05622381 6.38917489 29.04807063
9.67146020 8.78774029 29.04569589
8.28665416 6.38959121 29.04665171
6.89951152 8.79014874 29.04164162
12.44329094 3.98758174 0.00331546
11.05722189 1.58874922 29.04724467
9.67218238 3.98715610 29.04459654
2.74282160 1.58909814 0.00514431
15.21334266 8.79059953 29.04178630
13.82726491 6.38858862 29.04973069
12.44261682 8.78843256 29.04435657
5.51292925 6.38938651 29.04565318
8.28647426 1.58611110 29.04608577
6.89950064 3.98667794 29.04559159
5.51295995 1.58637754 0.00159091
4.12630175 3.98682398 0.00283987
12.44328925 7.18570965 2.28676375
11.05996659 4.78731948 2.28757518
9.67310756 7.18683370 2.28933895
13.83345224 4.78491813 2.30147356
11.05690535 9.58679133 2.28780847
4.13032420 2.39099824 2.30671433
8.28931915 9.58949301 2.28523559
12.45495282 2.39204961 2.30071181
8.28731978 4.78618035 2.27928014
6.90138855 7.18919635 2.27903174
5.51314718 4.78599926 2.28769778
15.21472383 7.18490754 2.28126558
9.67526688 2.38688120 2.28621146
13.82951059 9.58975590 2.28508161
6.89567556 2.38812844 2.28699762
16.60354460 9.59319056 2.28023102
5.50479510 3.18863171 4.55892895
4.13052574 5.58394901 4.55553911
2.75950421 3.19318917 4.59170675
12.44273060 5.58370359 4.54959528
6.90249712 0.78648992 4.54353698
11.06159617 7.98487485 4.54439228
4.12813117 0.78065334 4.55181053
13.83406105 7.98983232 4.53499615
9.67503819 5.57968036 4.54329149
8.29135198 3.17770093 4.52886580
6.90686183 5.59216543 4.52636032
11.06665844 3.18038111 4.54324035
8.28615363 7.98955896 4.53847518
1.36083284 0.79024288 4.54462412
5.51366064 7.99687274 4.52445100
9.67640956 0.78677384 4.54600033
6.90805962 3.98109964 6.77817722
5.51655327 1.56308412 6.84380051
4.10800077 3.98905663 6.91047405
8.28996830 1.57624667 6.85177453
5.52630516 6.41126418 6.80913053
15.21750757 8.78833223 6.84305590
13.81653113 6.40367743 6.83449996
12.44515395 8.78265762 6.84568311
2.73711445 1.56530236 6.85852863
12.42358442 3.98417914 6.85660565
11.05847521 1.57981566 6.85092765
9.68017160 3.98056292 6.84135255
9.67410658 8.77841749 6.84863425
8.29799218 6.38941627 6.84288042
6.90434541 8.78475825 6.84013381
11.05619393 6.38405545 6.85020134
7.62501661 3.47680964 9.31319352
7.52232946 5.02446246 9.14903287
5.28018919 4.31210456 9.33791480
4.04803095 5.28790684 9.26910881
7.02548984 4.23699001 9.49573127
4.29057052 4.33586837 9.20832449
8.69334167 4.34308229 11.75395886
6.55413821 5.59440393 12.15335833
7.24641356 4.32950802 11.99292104
--------------------------------------------------------------------------------------------------------
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 4707 (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) : 0.4215989E+04 (-0.2538028E+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 267,
dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem
Tr[quadrupol] -14400.831089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010771 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143904
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400546.17369853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37186343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00123192
eigenvalues EBANDS = 2462.53095558
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4215.98899439 eV
energy without entropy = 4215.99022631 energy(sigma->0) = 4215.98940503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4321620E+04 (-0.3927895E+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 267,
dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem
Tr[quadrupol] -14400.831089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010771 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143904
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400546.17369853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37186343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00428818
eigenvalues EBANDS = -1859.08633322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.63135066 eV
energy without entropy = -105.62706248 energy(sigma->0) = -105.62992127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3217282E+03 (-0.3007591E+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 267,
dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem
Tr[quadrupol] -14400.831089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010771 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143904
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400546.17369853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37186343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01369846
eigenvalues EBANDS = -2180.83253395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.35956476 eV
energy without entropy = -427.37326321 energy(sigma->0) = -427.36413091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8465406E+01 (-0.8367023E+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 267,
dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem
Tr[quadrupol] -14400.831089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010771 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143904
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400546.17369853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37186343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01388258
eigenvalues EBANDS = -2189.29812409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.82497077 eV
energy without entropy = -435.83885335 energy(sigma->0) = -435.82959830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11112
total energy-change (2. order) :-0.2839981E+00 (-0.2832730E+00)
number of electron 674.0000008 magnetization 69.8756445
augmentation part 188.3461252 magnetization 53.6294320
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000151 electrons x Angstroem
Tr[quadrupol] -14400.831089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99329E+01 rms(broyden)= 0.99325E+01
rms(prec ) = 0.10008E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64143904
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400546.17369853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37186343
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01389036
eigenvalues EBANDS = -2189.58212997
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.10896887 eV
energy without entropy = -436.12285923 energy(sigma->0) = -436.11359899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4695575E+02 (-0.1088913E+02)
number of electron 674.0000009 magnetization 67.1297709
augmentation part 199.5203284 magnetization 50.8791104
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.841384 electrons x Angstroem
Tr[quadrupol] -14387.861156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020711 eV
added-field ion interaction 40.028886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72358E+01 rms(broyden)= 0.72351E+01
rms(prec ) = 0.77574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8974
0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.66038500
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399684.95492986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95945432
PAW double counting = 52059.52072626 -50351.42942194
entropy T*S EENTRO = 0.01074698
eigenvalues EBANDS = -2958.68792675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15322289 eV
energy without entropy = -389.16396988 energy(sigma->0) = -389.15680522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.4090226E+03 (-0.4269531E+02)
number of electron 674.0000008 magnetization 65.5957018
augmentation part 181.3175369 magnetization 47.4217006
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -6.574422 electrons x Angstroem
Tr[quadrupol] -14391.035223
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.264498 eV
added-field ion interaction -450.087493 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14842E+02 rms(broyden)= 0.14842E+02
rms(prec ) = 0.19994E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
1.0515 0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 902.30021868
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400578.71524725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16744043
PAW double counting = 55908.36165479 -54232.59239834
entropy T*S EENTRO = 0.00109308
eigenvalues EBANDS = -1942.46631749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -798.17581301 eV
energy without entropy = -798.17690609 energy(sigma->0) = -798.17617737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10012
total energy-change (2. order) : 0.3032520E+03 (-0.1136490E+02)
number of electron 674.0000008 magnetization 62.7166930
augmentation part 195.9942084 magnetization 50.5677614
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.381903 electrons x Angstroem
Tr[quadrupol] -14404.894413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.165978 eV
added-field ion interaction 127.532503 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90140E+01 rms(broyden)= 0.90137E+01
rms(prec ) = 0.10194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
1.3952 0.3341 0.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1481.01873470
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400281.51399445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.00810050
PAW double counting = 57796.22099947 -56144.46078349
entropy T*S EENTRO = -0.02107228
eigenvalues EBANDS = -2490.94354114
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.92381360 eV
energy without entropy = -494.90274132 energy(sigma->0) = -494.91678951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10179
total energy-change (2. order) : 0.8293795E+02 (-0.6734347E+01)
number of electron 674.0000008 magnetization 60.1873411
augmentation part 200.2806028 magnetization 48.4948820
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.230248 electrons x Angstroem
Tr[quadrupol] -14379.655146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001551 eV
added-field ion interaction -13.014956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55812E+01 rms(broyden)= 0.55808E+01
rms(prec ) = 0.74209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
1.7227 0.6203 0.3806 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.63570300
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399652.30724329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.65925148
PAW double counting = 60578.86518489 -58957.38619369
entropy T*S EENTRO = -0.02435270
eigenvalues EBANDS = -2871.19595662
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.98586384 eV
energy without entropy = -411.96151114 energy(sigma->0) = -411.97774627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.2461180E+02 (-0.3965020E+01)
number of electron 674.0000009 magnetization 58.4886912
augmentation part 200.2713241 magnetization 43.6466925
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -1.941156 electrons x Angstroem
Tr[quadrupol] -14403.573219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.110236 eV
added-field ion interaction -86.558893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40030E+01 rms(broyden)= 0.40029E+01
rms(prec ) = 0.56019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
1.8788 0.5347 0.5347 0.3954 0.1223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1266.98308012
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400206.50793752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34644664
PAW double counting = 61183.86130152 -59556.81696093
entropy T*S EENTRO = 0.00586768
eigenvalues EBANDS = -2226.01360325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.37406266 eV
energy without entropy = -387.37993034 energy(sigma->0) = -387.37601855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10266
total energy-change (2. order) : 0.1035915E+01 (-0.2133575E+01)
number of electron 674.0000008 magnetization 56.5425367
augmentation part 200.2852403 magnetization 40.3929082
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.415680 electrons x Angstroem
Tr[quadrupol] -14415.951986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005055 eV
added-field ion interaction -14.815045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43111E+01 rms(broyden)= 0.43104E+01
rms(prec ) = 0.55183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6843
2.1822 0.7159 0.4358 0.4358 0.1237 0.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.83211007
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400415.91132680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88363321
PAW double counting = 61672.10550121 -60046.87720122
entropy T*S EENTRO = -0.01741500
eigenvalues EBANDS = -2087.12119249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.33814793 eV
energy without entropy = -386.32073294 energy(sigma->0) = -386.33234293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9987
total energy-change (2. order) : 0.8883499E+01 (-0.6537610E+00)
number of electron 674.0000008 magnetization 55.7347477
augmentation part 200.4183403 magnetization 40.0708941
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.208550 electrons x Angstroem
Tr[quadrupol] -14409.492065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction 8.055050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28959E+01 rms(broyden)= 0.28958E+01
rms(prec ) = 0.36606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6519
2.0501 0.6478 0.6478 0.4223 0.4223 0.1231 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.70598708
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400278.02615706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.23086707
PAW double counting = 62463.36390777 -60847.14978615
entropy T*S EENTRO = 0.00364669
eigenvalues EBANDS = -2228.35085749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.45464900 eV
energy without entropy = -377.45829569 energy(sigma->0) = -377.45586456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10167
total energy-change (2. order) : 0.1916800E+01 (-0.3423766E+00)
number of electron 674.0000009 magnetization 55.0565214
augmentation part 200.9997090 magnetization 39.0540446
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.536431 electrons x Angstroem
Tr[quadrupol] -14402.299507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008418 eV
added-field ion interaction 19.118683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23354E+01 rms(broyden)= 0.23353E+01
rms(prec ) = 0.30152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
2.0590 0.5880 0.5880 0.4732 0.4732 0.1232 0.3306 0.2249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.76247425
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400107.11270404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.76956252
PAW double counting = 62092.27420906 -60473.50760192
entropy T*S EENTRO = -0.00372106
eigenvalues EBANDS = -2410.48781057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.53784866 eV
energy without entropy = -375.53412760 energy(sigma->0) = -375.53660831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10209
total energy-change (2. order) : 0.5686500E+00 (-0.1469134E+00)
number of electron 674.0000008 magnetization 53.6090455
augmentation part 201.0775699 magnetization 37.9814365
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.620705 electrons x Angstroem
Tr[quadrupol] -14397.669761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011271 eV
added-field ion interaction 20.270323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14196E+01 rms(broyden)= 0.14195E+01
rms(prec ) = 0.16465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6213
2.1153 0.7538 0.7538 0.5893 0.4046 0.4046 0.1232 0.2465 0.2006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.91126158
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400017.47210382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.44147203
PAW double counting = 62082.64810664 -60463.93197759
entropy T*S EENTRO = -0.01377790
eigenvalues EBANDS = -2498.31992270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.96919867 eV
energy without entropy = -374.95542077 energy(sigma->0) = -374.96460603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10385
total energy-change (2. order) :-0.3650425E+01 (-0.1091440E+00)
number of electron 674.0000008 magnetization 51.4882718
augmentation part 201.1414475 magnetization 35.7447095
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.700787 electrons x Angstroem
Tr[quadrupol] -14392.929779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014367 eV
added-field ion interaction 22.885549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12748E+01 rms(broyden)= 0.12747E+01
rms(prec ) = 0.14302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
2.0883 0.7951 0.7951 0.6388 0.6388 0.3810 0.3810 0.1232 0.2411 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.52339125
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399936.21108506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09050882
PAW double counting = 62264.55206448 -60647.42395445
entropy T*S EENTRO = -0.00977607
eigenvalues EBANDS = -2580.90851575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.61962368 eV
energy without entropy = -378.60984762 energy(sigma->0) = -378.61636499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10539
total energy-change (2. order) :-0.4544667E+01 (-0.1204225E+00)
number of electron 674.0000008 magnetization 49.1922449
augmentation part 200.7376535 magnetization 33.8220777
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.720854 electrons x Angstroem
Tr[quadrupol] -14394.269497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015202 eV
added-field ion interaction 42.897674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12467E+01 rms(broyden)= 0.12467E+01
rms(prec ) = 0.14523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6586
1.8359 1.0654 1.0654 0.8012 0.8012 0.3909 0.3909 0.1232 0.3319 0.2473
0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.53468217
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399980.81163008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.36301202
PAW double counting = 62295.72660001 -60677.05023853
entropy T*S EENTRO = -0.01403839
eigenvalues EBANDS = -2559.68042078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16429048 eV
energy without entropy = -383.15025209 energy(sigma->0) = -383.15961101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11025
total energy-change (2. order) :-0.4141784E+01 (-0.1645352E+00)
number of electron 674.0000008 magnetization 46.7490457
augmentation part 200.2819578 magnetization 31.5660855
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.554306 electrons x Angstroem
Tr[quadrupol] -14396.689757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008989 eV
added-field ion interaction 26.371101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87157E+00 rms(broyden)= 0.87154E+00
rms(prec ) = 0.92956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
1.7905 1.7905 0.9067 0.7450 0.7450 0.5844 0.3761 0.3761 0.1232 0.2512
0.2252 0.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.01432228
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400058.88824432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.49858697
PAW double counting = 62160.83767651 -60539.11112017
entropy T*S EENTRO = -0.00438252
eigenvalues EBANDS = -2469.42065611
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.30607427 eV
energy without entropy = -387.30169175 energy(sigma->0) = -387.30461343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.3798075E+01 (-0.9076083E-01)
number of electron 674.0000008 magnetization 44.3159969
augmentation part 200.2359143 magnetization 29.6456606
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.543109 electrons x Angstroem
Tr[quadrupol] -14396.371383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008629 eV
added-field ion interaction 22.597540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64856E+00 rms(broyden)= 0.64854E+00
rms(prec ) = 0.69955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
1.9229 1.9229 1.0435 0.7023 0.7023 0.6930 0.3949 0.3949 0.4194 0.1232
0.2484 0.2368 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.24112090
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400062.37024317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.84900526
PAW double counting = 62127.50318924 -60505.34961593
entropy T*S EENTRO = -0.00868785
eigenvalues EBANDS = -2463.73666123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.10414968 eV
energy without entropy = -391.09546183 energy(sigma->0) = -391.10125373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.3464480E+01 (-0.8204302E-01)
number of electron 674.0000008 magnetization 41.5841703
augmentation part 200.3483417 magnetization 27.8447944
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.651469 electrons x Angstroem
Tr[quadrupol] -14394.948546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012416 eV
added-field ion interaction 36.824878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75680E+00 rms(broyden)= 0.75679E+00
rms(prec ) = 0.89992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
2.1210 2.1210 0.9414 0.9414 0.7651 0.7651 0.5518 0.3910 0.3910 0.1232
0.2924 0.2548 0.2291 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.46467125
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400022.78996669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.56696425
PAW double counting = 62098.03059877 -60476.35163966
entropy T*S EENTRO = -0.01124320
eigenvalues EBANDS = -2518.24575750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.56862968 eV
energy without entropy = -394.55738649 energy(sigma->0) = -394.56488195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11430
total energy-change (2. order) :-0.3243243E+01 (-0.9804221E-01)
number of electron 674.0000008 magnetization 39.7269727
augmentation part 200.4387477 magnetization 27.0070109
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.730482 electrons x Angstroem
Tr[quadrupol] -14393.820047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015611 eV
added-field ion interaction 45.650089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91820E+00 rms(broyden)= 0.91819E+00
rms(prec ) = 0.11376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7111
2.2146 2.2146 0.9753 0.9753 0.7916 0.7916 0.3871 0.3871 0.4489 0.1232
0.3524 0.3524 0.2360 0.2290 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.28668819
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399992.18792953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.65633811
PAW double counting = 62017.82725793 -60396.10805260
entropy T*S EENTRO = -0.01155701
eigenvalues EBANDS = -2559.04236047
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.81187228 eV
energy without entropy = -397.80031527 energy(sigma->0) = -397.80801995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.1523919E+01 (-0.4390696E-01)
number of electron 674.0000008 magnetization 36.7448407
augmentation part 200.4168870 magnetization 24.6982742
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.747432 electrons x Angstroem
Tr[quadrupol] -14393.661508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016344 eV
added-field ion interaction 42.249249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92754E+00 rms(broyden)= 0.92754E+00
rms(prec ) = 0.11600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7520
2.4219 2.4219 1.1796 1.1796 0.7161 0.7161 0.6416 0.6416 0.3846 0.3846
0.3435 0.1232 0.2401 0.2401 0.1872 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.88511543
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399989.67088943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.81568508
PAW double counting = 61969.99410012 -60348.10773696
entropy T*S EENTRO = -0.01317461
eigenvalues EBANDS = -2559.00663391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.33579120 eV
energy without entropy = -399.32261659 energy(sigma->0) = -399.33139966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11743
total energy-change (2. order) :-0.2659625E+01 (-0.8392157E-01)
number of electron 674.0000008 magnetization 31.6260783
augmentation part 200.3233394 magnetization 20.7273904
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.682257 electrons x Angstroem
Tr[quadrupol] -14394.462173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013618 eV
added-field ion interaction 36.529604 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89123E+00 rms(broyden)= 0.89123E+00
rms(prec ) = 0.11170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
3.2849 2.4291 1.3849 1.3849 0.7115 0.7115 0.6734 0.6734 0.3880 0.3880
0.4432 0.1232 0.2898 0.2493 0.2291 0.1873 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.16819628
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400007.85960717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.00504996
PAW double counting = 61903.11183825 -60280.86625356
entropy T*S EENTRO = -0.01718975
eigenvalues EBANDS = -2536.30519354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.99541643 eV
energy without entropy = -401.97822668 energy(sigma->0) = -401.98968651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12686
total energy-change (2. order) :-0.3641007E+01 (-0.1667087E+00)
number of electron 674.0000008 magnetization 29.2816588
augmentation part 200.1206422 magnetization 20.8125338
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.512646 electrons x Angstroem
Tr[quadrupol] -14396.562263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007688 eV
added-field ion interaction 25.918681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80878E+00 rms(broyden)= 0.80877E+00
rms(prec ) = 0.99163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7906
3.4550 2.4753 1.4304 1.4304 0.7128 0.7128 0.6650 0.6650 0.4690 0.3879
0.3879 0.1232 0.2875 0.2522 0.2280 0.1872 0.2038 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.56320206
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400049.61863752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.35688389
PAW double counting = 61811.74812206 -60189.07544511
entropy T*S EENTRO = -0.02827604
eigenvalues EBANDS = -2485.35001583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.63642341 eV
energy without entropy = -405.60814737 energy(sigma->0) = -405.62699806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11274
total energy-change (2. order) :-0.1358176E+01 (-0.2968321E-01)
number of electron 674.0000008 magnetization 28.2477927
augmentation part 200.0654838 magnetization 20.8335170
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.418249 electrons x Angstroem
Tr[quadrupol] -14397.671140
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005118 eV
added-field ion interaction 19.898195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71595E+00 rms(broyden)= 0.71595E+00
rms(prec ) = 0.86164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
3.5113 2.4744 1.4391 1.4391 0.7114 0.7114 0.6609 0.6609 0.4516 0.3885
0.3885 0.1232 0.2851 0.2498 0.2289 0.1873 0.1967 0.2121 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.54528704
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400066.93199761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.21426147
PAW double counting = 61758.37450726 -60135.50944176
entropy T*S EENTRO = -0.02496381
eigenvalues EBANDS = -2462.42999543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.99459974 eV
energy without entropy = -406.96963593 energy(sigma->0) = -406.98627847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) :-0.6529925E+00 (-0.7327273E-02)
number of electron 674.0000008 magnetization 26.3906743
augmentation part 200.0560379 magnetization 19.4333439
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.380359 electrons x Angstroem
Tr[quadrupol] -14398.026987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004232 eV
added-field ion interaction 16.960725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69334E+00 rms(broyden)= 0.69334E+00
rms(prec ) = 0.82730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7720
3.6448 2.4561 1.4517 1.4517 0.7056 0.7056 0.6633 0.6633 0.5110 0.5110
0.3873 0.3873 0.4320 0.1232 0.2894 0.2490 0.2290 0.2054 0.1867 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.60870192
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400072.15735968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.65878428
PAW double counting = 61737.55621854 -60114.65498455
entropy T*S EENTRO = -0.02456834
eigenvalues EBANDS = -2454.40212746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.64759220 eV
energy without entropy = -407.62302386 energy(sigma->0) = -407.63940275
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11471
total energy-change (2. order) :-0.1048333E+01 (-0.1451433E-01)
number of electron 674.0000008 magnetization 25.5656072
augmentation part 200.0331920 magnetization 19.5076949
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.320598 electrons x Angstroem
Tr[quadrupol] -14398.819079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003007 eV
added-field ion interaction 14.295906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68829E+00 rms(broyden)= 0.68829E+00
rms(prec ) = 0.81182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7366
3.6429 2.4492 1.4488 1.4488 0.7046 0.7046 0.6618 0.6618 0.4771 0.4771
0.3874 0.3874 0.4285 0.1232 0.2889 0.2487 0.2291 0.2042 0.1867 0.1867
0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.94510887
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400081.04658491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77230103
PAW double counting = 61711.84069211 -60088.94293819
entropy T*S EENTRO = -0.02084723
eigenvalues EBANDS = -2443.01139966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.69592489 eV
energy without entropy = -408.67507766 energy(sigma->0) = -408.68897582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10688
total energy-change (2. order) :-0.3375098E+00 (-0.3030693E-02)
number of electron 674.0000008 magnetization 27.9656681
augmentation part 200.0233064 magnetization 22.3130805
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.288536 electrons x Angstroem
Tr[quadrupol] -14399.186525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002436 eV
added-field ion interaction 12.866206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68621E+00 rms(broyden)= 0.68621E+00
rms(prec ) = 0.80975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8097
3.8202 2.2670 1.8401 1.4096 1.4096 0.7305 0.7305 0.6940 0.6940 0.6728
0.6728 0.3864 0.3864 0.4065 0.1232 0.2954 0.2527 0.2394 0.2312 0.1873
0.1933 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.51597978
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400085.25704920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.49438255
PAW double counting = 61701.49045898 -60078.58546442
entropy T*S EENTRO = -0.01832884
eigenvalues EBANDS = -2437.44115668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03343474 eV
energy without entropy = -409.01510590 energy(sigma->0) = -409.02732513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12043
total energy-change (2. order) : 0.1184764E+01 (-0.1312226E-01)
number of electron 674.0000008 magnetization 31.4518494
augmentation part 200.0810773 magnetization 24.4992644
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.403143 electrons x Angstroem
Tr[quadrupol] -14397.875712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004755 eV
added-field ion interaction 17.976718 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70332E+00 rms(broyden)= 0.70332E+00
rms(prec ) = 0.83266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9241
4.3052 3.9784 2.2230 1.3842 1.3842 0.9078 0.9078 0.7412 0.7412 0.6914
0.6914 0.4862 0.3859 0.3859 0.1232 0.3366 0.2969 0.2512 0.2496 0.2297
0.1873 0.1940 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.62417336
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400067.85225917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.57461928
PAW double counting = 61746.34932906 -60123.73220099
entropy T*S EENTRO = -0.02400629
eigenvalues EBANDS = -2459.55606917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.84867082 eV
energy without entropy = -407.82466453 energy(sigma->0) = -407.84066872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12804
total energy-change (2. order) : 0.9644275E+00 (-0.1787796E-01)
number of electron 674.0000008 magnetization 35.1207735
augmentation part 200.1254702 magnetization 26.2416357
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.517108 electrons x Angstroem
Tr[quadrupol] -14396.408589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007823 eV
added-field ion interaction 23.058581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69016E+00 rms(broyden)= 0.69015E+00
rms(prec ) = 0.81366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
6.1201 4.0103 2.2475 1.3717 1.3717 0.9962 0.9962 0.7343 0.7343 0.6957
0.6957 0.4894 0.3857 0.3857 0.1232 0.3213 0.3213 0.2801 0.2491 0.2321
0.2321 0.1873 0.1937 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.70296803
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400051.85914923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.64265364
PAW double counting = 61787.09209003 -60164.61220613
entropy T*S EENTRO = -0.01772333
eigenvalues EBANDS = -2480.60061944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.88424333 eV
energy without entropy = -406.86652000 energy(sigma->0) = -406.87833556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12619
total energy-change (2. order) : 0.4369364E+00 (-0.1231617E-01)
number of electron 674.0000008 magnetization 32.0866778
augmentation part 200.1230047 magnetization 21.8918423
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.597591 electrons x Angstroem
Tr[quadrupol] -14395.323438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010447 eV
added-field ion interaction 26.647434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68809E+00 rms(broyden)= 0.68808E+00
rms(prec ) = 0.77874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8707
4.3990 3.1906 2.1731 1.3637 1.3637 0.8401 0.9790 0.9790 0.7358 0.7358
0.6966 0.6966 0.5381 0.3857 0.3857 0.3502 0.1232 0.3003 0.2644 0.2493
0.2306 0.2360 0.1873 0.1938 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.28919627
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400043.19961954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.31931302
PAW double counting = 61811.87252721 -60189.35269165
entropy T*S EENTRO = -0.00846002
eigenvalues EBANDS = -2493.13531531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.44730692 eV
energy without entropy = -406.43884690 energy(sigma->0) = -406.44448692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11324
total energy-change (2. order) :-0.1360013E+01 (-0.7262062E-02)
number of electron 674.0000008 magnetization 18.2217909
augmentation part 200.1070652 magnetization 8.9905083
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.521448 electrons x Angstroem
Tr[quadrupol] -14396.432362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007955 eV
added-field ion interaction 23.252079 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67025E+00 rms(broyden)= 0.67025E+00
rms(prec ) = 0.77122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9847
7.1270 2.2866 2.2866 2.0713 1.4639 1.4639 1.0050 1.0050 0.7320 0.7320
0.6785 0.6785 0.6258 0.3855 0.3855 0.4188 0.3605 0.1232 0.2950 0.2508
0.2461 0.2300 0.1874 0.1938 0.1976 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.89633414
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400055.18484152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.87382929
PAW double counting = 61791.87751178 -60169.37366640
entropy T*S EENTRO = -0.01323409
eigenvalues EBANDS = -2477.65099592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.80731963 eV
energy without entropy = -407.79408554 energy(sigma->0) = -407.80290826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16237
total energy-change (2. order) :-0.4344631E+01 (-0.2183850E+00)
number of electron 674.0000008 magnetization 6.4745076
augmentation part 199.9776575 magnetization 3.2467905
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.029831 electrons x Angstroem
Tr[quadrupol] -14403.091806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 0.796180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62905E+00 rms(broyden)= 0.62900E+00
rms(prec ) = 0.65381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0840
9.5469 2.6650 2.6650 2.0304 1.5327 1.5327 1.0252 1.0252 0.7308 0.7308
0.6952 0.6952 0.5415 0.5415 0.3857 0.3857 0.3679 0.1232 0.3008 0.2804
0.2494 0.2454 0.2299 0.1712 0.1873 0.1940 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.44836373
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400138.98455428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84515900
PAW double counting = 61661.55131832 -60038.83429371
entropy T*S EENTRO = -0.00145630
eigenvalues EBANDS = -2371.94423010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.15195026 eV
energy without entropy = -412.15049395 energy(sigma->0) = -412.15146482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15451
total energy-change (2. order) :-0.2190506E+01 (-0.7116093E-01)
number of electron 674.0000008 magnetization 1.5795460
augmentation part 199.9458958 magnetization 0.4693464
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.373681 electrons x Angstroem
Tr[quadrupol] -14408.532294
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004085 eV
added-field ion interaction -23.352482 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43047E+00 rms(broyden)= 0.43045E+00
rms(prec ) = 0.43953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
11.8628 2.5617 2.5617 1.9526 1.6055 1.6055 0.7295 0.7295 0.7370 0.7370
0.7970 0.7970 0.7381 0.7381 0.3857 0.3857 0.1232 0.3807 0.3526 0.3325
0.2913 0.2486 0.2463 0.2299 0.1712 0.1874 0.1940 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.29564278
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400205.18937007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89364620
PAW double counting = 61558.30650126 -59935.31689873
entropy T*S EENTRO = 0.00917227
eigenvalues EBANDS = -2282.10889346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.34245665 eV
energy without entropy = -414.35162892 energy(sigma->0) = -414.34551407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13410
total energy-change (2. order) :-0.4134798E+00 (-0.1885123E-01)
number of electron 674.0000008 magnetization 1.7317735
augmentation part 199.9662281 magnetization 1.8198771
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.545280 electrons x Angstroem
Tr[quadrupol] -14410.784399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008698 eV
added-field ion interaction -40.583928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47284E+00 rms(broyden)= 0.47284E+00
rms(prec ) = 0.52028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
12.6390 2.4903 2.4903 1.8944 1.6828 1.6828 0.9646 0.8220 0.8220 0.7345
0.7345 0.7551 0.7551 0.5296 0.5296 0.3857 0.3857 0.4406 0.3557 0.1232
0.2995 0.2781 0.2493 0.2444 0.2300 0.1712 0.1874 0.1939 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.05958367
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400233.60213521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59842172
PAW double counting = 61544.32853719 -59921.53272451
entropy T*S EENTRO = 0.00593938
eigenvalues EBANDS = -2236.38130174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.75593640 eV
energy without entropy = -414.76187578 energy(sigma->0) = -414.75791619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11156
total energy-change (2. order) : 0.6055791E-01 (-0.3839885E-02)
number of electron 674.0000008 magnetization 2.9008102
augmentation part 199.9708404 magnetization 3.0111907
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.539937 electrons x Angstroem
Tr[quadrupol] -14410.890026
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008529 eV
added-field ion interaction -43.408171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47264E+00 rms(broyden)= 0.47264E+00
rms(prec ) = 0.55737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1774
13.6789 2.6038 2.6038 1.8167 1.7412 1.7412 0.9769 0.9769 0.7321 0.7321
0.8914 0.8914 0.6525 0.6525 0.6625 0.3857 0.3857 0.4540 0.3594 0.1232
0.3100 0.2889 0.2498 0.2448 0.2299 0.1712 0.1976 0.1939 0.1875 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.23550973
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400233.67252383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.69571519
PAW double counting = 61562.64786186 -59940.02245096
entropy T*S EENTRO = 0.01011852
eigenvalues EBANDS = -2233.35735209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69537849 eV
energy without entropy = -414.70549701 energy(sigma->0) = -414.69875133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11634
total energy-change (2. order) :-0.6051371E+00 (-0.7059671E-02)
number of electron 674.0000008 magnetization 2.6678720
augmentation part 199.9728105 magnetization 2.6621837
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.517440 electrons x Angstroem
Tr[quadrupol] -14410.486539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007833 eV
added-field ion interaction -43.143385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41446E+00 rms(broyden)= 0.41445E+00
rms(prec ) = 0.51613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
15.3499 2.7194 2.7194 1.8444 1.8444 1.6947 1.0489 1.0489 0.9924 0.9924
0.7304 0.7304 0.6796 0.6796 0.5511 0.5511 0.3857 0.3857 0.3811 0.3567
0.1232 0.2995 0.2840 0.2490 0.2451 0.2300 0.1940 0.1874 0.1895 0.1712
0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.50099174
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400225.02229921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.05955018
PAW double counting = 61595.07249685 -59972.69474051
entropy T*S EENTRO = 0.00532808
eigenvalues EBANDS = -2241.98958586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30051563 eV
energy without entropy = -415.30584372 energy(sigma->0) = -415.30229166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.5187405E+00 (-0.6344492E-02)
number of electron 674.0000008 magnetization 1.2965872
augmentation part 199.9627074 magnetization 1.2502485
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.540270 electrons x Angstroem
Tr[quadrupol] -14410.097107
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008539 eV
added-field ion interaction -46.658887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28306E+00 rms(broyden)= 0.28305E+00
rms(prec ) = 0.32859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
17.9303 2.5870 2.5870 1.9492 1.9492 1.6343 1.2438 1.2438 0.9596 0.9596
0.7299 0.7299 0.7269 0.7269 0.5906 0.5906 0.3857 0.3857 0.4349 0.3598
0.1232 0.3233 0.2932 0.2670 0.2494 0.2445 0.2300 0.1939 0.1874 0.1898
0.1712 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.98478374
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400214.62538580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38298368
PAW double counting = 61616.24610551 -59994.07448640
entropy T*S EENTRO = 0.00680081
eigenvalues EBANDS = -2248.50780075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81925613 eV
energy without entropy = -415.82605693 energy(sigma->0) = -415.82152306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.6205403E+00 (-0.3721068E-02)
number of electron 674.0000008 magnetization 0.4081432
augmentation part 199.9946109 magnetization 0.5557548
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.565303 electrons x Angstroem
Tr[quadrupol] -14409.979318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009349 eV
added-field ion interaction -48.820791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20837E+00 rms(broyden)= 0.20837E+00
rms(prec ) = 0.22531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
19.8727 2.3650 2.3650 1.9973 1.9973 1.6770 1.3814 1.3814 0.9466 0.9466
0.7305 0.7305 0.7643 0.7643 0.5854 0.5854 0.3857 0.3857 0.4501 0.4501
0.1232 0.3554 0.3203 0.2928 0.2533 0.2299 0.2451 0.2421 0.1939 0.1874
0.1898 0.1712 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.82207012
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400200.11205811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57272628
PAW double counting = 61619.71942912 -59997.74320591
entropy T*S EENTRO = 0.00402313
eigenvalues EBANDS = -2260.47052411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43979638 eV
energy without entropy = -416.44381951 energy(sigma->0) = -416.44113743
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10363
total energy-change (2. order) :-0.1798607E+00 (-0.1338971E-02)
number of electron 674.0000008 magnetization 0.3404211
augmentation part 200.0234550 magnetization 0.6456816
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.563370 electrons x Angstroem
Tr[quadrupol] -14410.080788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009285 eV
added-field ion interaction -46.972959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19692E+00 rms(broyden)= 0.19691E+00
rms(prec ) = 0.22090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
21.0194 2.2984 2.2984 2.1523 2.1523 1.6610 1.4009 1.4009 0.9476 0.9476
0.7315 0.7315 0.7808 0.7808 0.5705 0.5705 0.5636 0.5636 0.3857 0.3857
0.3575 0.3575 0.1232 0.2971 0.2807 0.2478 0.2464 0.2305 0.2327 0.1939
0.1874 0.1900 0.1712 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.66996526
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400191.05055511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28448621
PAW double counting = 61617.71755620 -59995.85008558
entropy T*S EENTRO = 0.00564603
eigenvalues EBANDS = -2271.16441317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61965707 eV
energy without entropy = -416.62530310 energy(sigma->0) = -416.62153908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.1118146E+00 (-0.6624864E-03)
number of electron 674.0000008 magnetization 0.3783419
augmentation part 200.0466603 magnetization 0.6949595
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.538468 electrons x Angstroem
Tr[quadrupol] -14409.836050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008482 eV
added-field ion interaction -43.290052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19255E+00 rms(broyden)= 0.19255E+00
rms(prec ) = 0.22105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3433
21.6400 2.3105 2.3105 2.3240 2.3240 1.5593 1.3659 1.3659 0.9157 0.9157
0.8769 0.8769 0.7319 0.7319 0.6701 0.6701 0.5608 0.5608 0.3857 0.3857
0.3892 0.3627 0.1232 0.3034 0.2888 0.2300 0.2490 0.2490 0.2410 0.1938
0.1873 0.1903 0.1852 0.1713 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.35367545
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400179.15673829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09300959
PAW double counting = 61622.15713161 -60000.38697589
entropy T*S EENTRO = 0.00448776
eigenvalues EBANDS = -2286.56380497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73147165 eV
energy without entropy = -416.73595941 energy(sigma->0) = -416.73296757
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10628
total energy-change (2. order) :-0.9078819E-01 (-0.6452767E-03)
number of electron 674.0000008 magnetization 0.9098861
augmentation part 200.0714030 magnetization 1.1998098
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.497238 electrons x Angstroem
Tr[quadrupol] -14409.340859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007233 eV
added-field ion interaction -38.491845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17147E+00 rms(broyden)= 0.17147E+00
rms(prec ) = 0.20295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3312
21.5577 2.3649 2.3649 2.4212 2.4212 1.4951 1.3439 1.3439 1.0133 1.0133
0.9345 0.9345 0.7304 0.7304 0.7223 0.7223 0.5655 0.5655 0.3857 0.3857
0.4487 0.1232 0.3617 0.3411 0.2995 0.2870 0.2300 0.2507 0.2450 0.2399
0.1939 0.1874 0.1899 0.1713 0.1706 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.15313168
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400161.40871500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89654750
PAW double counting = 61630.35760214 -60008.71199860
entropy T*S EENTRO = 0.00444413
eigenvalues EBANDS = -2308.88101478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82225984 eV
energy without entropy = -416.82670397 energy(sigma->0) = -416.82374121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10963
total energy-change (2. order) :-0.8274630E-01 (-0.6953704E-03)
number of electron 674.0000008 magnetization 1.4823238
augmentation part 200.0862633 magnetization 1.6445350
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.432934 electrons x Angstroem
Tr[quadrupol] -14408.428827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005483 eV
added-field ion interaction -33.513944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14653E+00 rms(broyden)= 0.14652E+00
rms(prec ) = 0.17660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
21.5533 2.3861 2.3861 2.4358 2.4358 1.5353 1.3433 1.3433 1.0738 1.0738
0.9963 0.9963 0.7300 0.7300 0.7269 0.7269 0.5774 0.5211 0.5211 0.3857
0.3857 0.4213 0.1232 0.3465 0.3465 0.2962 0.2848 0.2300 0.2497 0.2459
0.2396 0.1939 0.1874 0.1899 0.1712 0.1699 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.13278210
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400137.89402915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70965631
PAW double counting = 61640.10338628 -60018.53500417
entropy T*S EENTRO = 0.00336241
eigenvalues EBANDS = -2337.19290300
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90500613 eV
energy without entropy = -416.90836854 energy(sigma->0) = -416.90612694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11199
total energy-change (2. order) :-0.7551655E-01 (-0.7721515E-03)
number of electron 674.0000008 magnetization 1.8440752
augmentation part 200.1088934 magnetization 1.8568324
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.355060 electrons x Angstroem
Tr[quadrupol] -14407.298920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003688 eV
added-field ion interaction -26.426267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12749E+00 rms(broyden)= 0.12749E+00
rms(prec ) = 0.15318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
21.5686 2.3850 2.3850 2.4910 2.4910 1.8740 1.3744 1.3744 1.0902 1.0902
0.9802 0.9802 0.7298 0.7298 0.7843 0.7843 0.6324 0.6324 0.5259 0.5259
0.3857 0.3857 0.3601 0.3601 0.1232 0.3010 0.2906 0.2715 0.2503 0.2453
0.2300 0.2376 0.1939 0.1874 0.1899 0.1713 0.1698 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.22225434
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400108.18996993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51866290
PAW double counting = 61645.20659459 -60023.68240677
entropy T*S EENTRO = 0.00229927
eigenvalues EBANDS = -2373.82570018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98052269 eV
energy without entropy = -416.98282196 energy(sigma->0) = -416.98128911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11777
total energy-change (2. order) :-0.1140993E+00 (-0.1084808E-02)
number of electron 674.0000008 magnetization 1.8548542
augmentation part 200.1381030 magnetization 1.7177728
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.253548 electrons x Angstroem
Tr[quadrupol] -14405.827883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001881 eV
added-field ion interaction -18.114459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95661E-01 rms(broyden)= 0.95659E-01
rms(prec ) = 0.11145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
21.5663 2.7016 2.7016 2.3857 2.3857 2.1765 1.4282 1.4282 1.1668 1.1668
0.8885 0.8885 0.8525 0.8525 0.7302 0.7302 0.6888 0.6888 0.5359 0.5359
0.3857 0.3857 0.4154 0.1232 0.3530 0.3530 0.3007 0.2870 0.2620 0.2505
0.2454 0.2300 0.2379 0.1939 0.1874 0.1899 0.1713 0.1697 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.53586976
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400070.77794589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27232402
PAW double counting = 61645.41401624 -60023.91359401
entropy T*S EENTRO = 0.00210642
eigenvalues EBANDS = -2419.39514160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09462198 eV
energy without entropy = -417.09672839 energy(sigma->0) = -417.09532411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12226
total energy-change (2. order) :-0.1559688E+00 (-0.1412162E-02)
number of electron 674.0000008 magnetization 1.5019070
augmentation part 200.1700079 magnetization 1.2565169
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.135550 electrons x Angstroem
Tr[quadrupol] -14404.121615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction -8.066510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63382E-01 rms(broyden)= 0.63377E-01
rms(prec ) = 0.66469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3252
21.6448 2.8914 2.8914 2.3996 2.3996 2.3716 1.5702 1.5702 1.1988 1.1988
0.8801 0.8801 0.7303 0.7303 0.8192 0.8192 0.7711 0.7711 0.5653 0.5653
0.5167 0.3857 0.3857 0.1232 0.3653 0.3653 0.3173 0.2993 0.2865 0.2529
0.2500 0.2458 0.2300 0.2367 0.1939 0.1874 0.1899 0.1713 0.1698 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58516182
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -400027.69630706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97996220
PAW double counting = 61644.36431515 -60022.87960495
entropy T*S EENTRO = 0.00189698
eigenvalues EBANDS = -2472.37375797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25059075 eV
energy without entropy = -417.25248773 energy(sigma->0) = -417.25122308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11547
total energy-change (2. order) :-0.1169030E+00 (-0.8297751E-03)
number of electron 674.0000008 magnetization 0.9871138
augmentation part 200.1871915 magnetization 0.7506473
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.052861 electrons x Angstroem
Tr[quadrupol] -14402.877819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction -2.199438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56721E-01 rms(broyden)= 0.56718E-01
rms(prec ) = 0.58130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3307
21.7518 3.7635 2.4083 2.4083 2.3906 2.3906 1.7512 1.7512 1.2341 1.2341
0.8652 0.8652 0.7302 0.7302 0.8444 0.8444 0.8173 0.8173 0.6263 0.5471
0.5471 0.3857 0.3857 0.4491 0.1232 0.3686 0.3530 0.3100 0.2929 0.2855
0.2493 0.2493 0.2447 0.2300 0.2366 0.1939 0.1874 0.1899 0.1713 0.1698
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45268949
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399997.36055964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77711864
PAW double counting = 61649.04794067 -60027.60929839
entropy T*S EENTRO = 0.00172612
eigenvalues EBANDS = -2508.44485370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36749372 eV
energy without entropy = -417.36921984 energy(sigma->0) = -417.36806909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.5721845E-01 (-0.8344654E-03)
number of electron 674.0000008 magnetization 0.8506590
augmentation part 200.2009032 magnetization 0.6896275
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.003082 electrons x Angstroem
Tr[quadrupol] -14401.739759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.100654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53790E-01 rms(broyden)= 0.53789E-01
rms(prec ) = 0.58532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
21.7924 5.8422 2.4050 2.4050 2.2957 2.2957 2.1915 1.3009 1.3009 1.1703
1.1703 0.9835 0.8669 0.8669 0.7302 0.7302 0.7898 0.7898 0.6972 0.6972
0.5342 0.5342 0.3857 0.3857 0.3945 0.1232 0.3517 0.3517 0.3009 0.2897
0.2747 0.2501 0.2300 0.2459 0.2438 0.2363 0.1939 0.1874 0.1899 0.1713
0.1698 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.75286356
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399971.78399880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65250169
PAW double counting = 61658.58865614 -60037.23651813
entropy T*S EENTRO = 0.00113313
eigenvalues EBANDS = -2536.16709284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42471217 eV
energy without entropy = -417.42584530 energy(sigma->0) = -417.42508988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12004
total energy-change (2. order) :-0.5162811E-01 (-0.1097947E-02)
number of electron 674.0000008 magnetization 0.6855323
augmentation part 200.2160809 magnetization 0.5357701
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.070063 electrons x Angstroem
Tr[quadrupol] -14400.349691
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction 2.079014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53390E-01 rms(broyden)= 0.53389E-01
rms(prec ) = 0.59963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
21.9831 7.0483 2.4102 2.4102 2.4632 2.2210 2.2210 1.3334 1.3334 1.3080
1.3080 0.8791 0.8791 0.7303 0.7303 0.7853 0.7853 0.8170 0.8170 0.6819
0.5426 0.5426 0.3857 0.3857 0.4639 0.1232 0.3593 0.3593 0.3383 0.3003
0.2887 0.2731 0.2501 0.2300 0.2456 0.2436 0.2361 0.1939 0.1874 0.1899
0.1713 0.1698 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73108013
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399943.57047447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54478234
PAW double counting = 61671.67004644 -60050.42491622
entropy T*S EENTRO = 0.00093065
eigenvalues EBANDS = -2566.19553224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47634028 eV
energy without entropy = -417.47727093 energy(sigma->0) = -417.47665049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.6108719E-01 (-0.3800495E-03)
number of electron 674.0000008 magnetization 0.4048922
augmentation part 200.2191900 magnetization 0.2841555
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.101339 electrons x Angstroem
Tr[quadrupol] -14399.811656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction 7.240033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46523E-01 rms(broyden)= 0.46522E-01
rms(prec ) = 0.51354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
22.1939 8.0662 2.4131 2.4131 2.5908 2.1940 2.1940 1.4220 1.4220 1.3248
1.3248 0.8839 0.8839 0.9190 0.9190 0.7303 0.7303 0.7829 0.7829 0.6224
0.6224 0.5485 0.5485 0.3857 0.3857 0.1232 0.3881 0.3568 0.3568 0.3132
0.2978 0.2870 0.2692 0.2499 0.2300 0.2460 0.2429 0.2362 0.1939 0.1874
0.1899 0.1713 0.1698 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.89194205
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399931.13394972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46329397
PAW double counting = 61678.86652113 -60057.67453746
entropy T*S EENTRO = 0.00072140
eigenvalues EBANDS = -2583.71916193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53742747 eV
energy without entropy = -417.53814887 energy(sigma->0) = -417.53766794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11426
total energy-change (2. order) :-0.9658426E-01 (-0.4070646E-03)
number of electron 674.0000008 magnetization -0.2779163
augmentation part 200.2140636 magnetization -0.3411711
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.119121 electrons x Angstroem
Tr[quadrupol] -14399.359497
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000415 eV
added-field ion interaction 6.022581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35340E-01 rms(broyden)= 0.35339E-01
rms(prec ) = 0.38294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4019
23.1145 5.5169 2.4065 2.4065 2.6656 1.8052 1.7378 1.7378 1.2354 1.2354
0.8801 0.8801 0.6730 0.6730 0.7819 0.7819 0.6738 0.6738 0.5306 0.5306
0.4544 0.1124 0.3664 0.3664 0.3324 0.3324 0.1663 0.1712 0.1697 0.1897
0.1897 0.1934 0.2939 0.2939 0.2819 0.2612 0.2488 0.2327 0.2430 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.67437556
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399924.65635981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36649905
PAW double counting = 61682.27006139 -60061.08851249
entropy T*S EENTRO = 0.00065419
eigenvalues EBANDS = -2588.96847270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63401173 eV
energy without entropy = -417.63466592 energy(sigma->0) = -417.63422980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12330
total energy-change (2. order) :-0.5953461E-02 (-0.6311526E-03)
number of electron 674.0000008 magnetization 0.1554088
augmentation part 200.1953733 magnetization 0.2612818
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.032026 electrons x Angstroem
Tr[quadrupol] -14400.322801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction 1.332549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33565E-01 rms(broyden)= 0.33561E-01
rms(prec ) = 0.36542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
22.6942 7.1030 2.4285 2.4285 2.7957 1.8868 1.8868 1.8556 1.2504 1.2504
0.8792 0.8792 0.7122 0.7122 0.8048 0.8048 0.6813 0.6813 0.5339 0.5339
0.4704 0.1156 0.3766 0.3766 0.3430 0.3430 0.1663 0.1712 0.1697 0.1898
0.1898 0.1933 0.2971 0.2971 0.2844 0.2762 0.2329 0.2365 0.2409 0.2479
0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98472868
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399948.69638820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43816095
PAW double counting = 61669.72548274 -60048.45167146
entropy T*S EENTRO = 0.00128969
eigenvalues EBANDS = -2560.40931067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63996519 eV
energy without entropy = -417.64125488 energy(sigma->0) = -417.64039509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11518
total energy-change (2. order) :-0.5919898E-01 (-0.3608760E-03)
number of electron 674.0000008 magnetization 0.1934180
augmentation part 200.1849683 magnetization 0.1958646
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.047828 electrons x Angstroem
Tr[quadrupol] -14399.816037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction 3.702427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16089E-01 rms(broyden)= 0.16088E-01
rms(prec ) = 0.17128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
22.6021 8.3928 2.4157 2.4157 2.8306 1.9605 1.9605 1.8860 1.2741 1.2741
0.8297 0.8297 0.8470 0.8470 0.8503 0.8503 0.6936 0.6936 0.5487 0.5487
0.4681 0.4681 0.1259 0.3857 0.3542 0.3542 0.1663 0.1712 0.1697 0.1906
0.1906 0.1928 0.3055 0.3055 0.2896 0.2896 0.2725 0.2319 0.2363 0.2422
0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.35457004
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399941.74357700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39294387
PAW double counting = 61671.53122088 -60050.21845538
entropy T*S EENTRO = 0.00094900
eigenvalues EBANDS = -2569.78455867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69916417 eV
energy without entropy = -417.70011317 energy(sigma->0) = -417.69948050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.3445509E-01 (-0.9809560E-04)
number of electron 674.0000008 magnetization 0.0797491
augmentation part 200.1788591 magnetization 0.0613162
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.044177 electrons x Angstroem
Tr[quadrupol] -14399.636428
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 2.497117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13921E-01 rms(broyden)= 0.13920E-01
rms(prec ) = 0.15707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
22.8176 9.0670 2.4211 2.4211 2.8323 1.9958 1.9958 1.8428 1.2739 1.2739
0.8338 0.8338 0.9174 0.9174 0.8858 0.8858 0.7151 0.7151 0.5467 0.5467
0.4967 0.4967 0.4080 0.1233 0.3544 0.3544 0.3419 0.3419 0.1663 0.1713
0.1698 0.1928 0.1905 0.1905 0.3015 0.2896 0.2896 0.2731 0.2320 0.2483
0.2458 0.2363 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14926985
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399940.30550114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36166926
PAW double counting = 61669.74251291 -60048.39686236
entropy T*S EENTRO = 0.00098155
eigenvalues EBANDS = -2570.05343241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73361926 eV
energy without entropy = -417.73460081 energy(sigma->0) = -417.73394644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10420
total energy-change (2. order) :-0.2928154E-01 (-0.3738422E-04)
number of electron 674.0000008 magnetization 0.0429676
augmentation part 200.1798702 magnetization 0.0406943
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.033100 electrons x Angstroem
Tr[quadrupol] -14399.609811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction 1.475988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12413E-01 rms(broyden)= 0.12413E-01
rms(prec ) = 0.16253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
22.7746 10.2404 2.4291 2.4291 2.7708 2.1283 2.1283 1.6095 1.2666 1.2666
1.2000 1.2000 0.8647 0.8647 0.8314 0.7436 0.7436 0.7008 0.7008 0.5777
0.5342 0.5342 0.4295 0.1197 0.3855 0.3855 0.3532 0.3532 0.1664 0.1712
0.1698 0.1928 0.1906 0.1906 0.3108 0.3027 0.2904 0.2904 0.2713 0.2324
0.2484 0.2455 0.2359 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12816565
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399939.99118369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.32655119
PAW double counting = 61666.94234826 -60045.58420296
entropy T*S EENTRO = 0.00096176
eigenvalues EBANDS = -2569.35328409
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76290079 eV
energy without entropy = -417.76386255 energy(sigma->0) = -417.76322138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11099
total energy-change (2. order) :-0.4523260E-01 (-0.4958752E-04)
number of electron 674.0000008 magnetization 0.0375639
augmentation part 200.1818926 magnetization 0.0363323
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.022914 electrons x Angstroem
Tr[quadrupol] -14399.572867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.885029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11204E-01 rms(broyden)= 0.11204E-01
rms(prec ) = 0.15412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3898
20.3759 7.6589 2.6151 2.6151 2.3943 1.9788 1.8064 1.8064 1.2054 1.2054
1.0450 0.6296 0.6296 0.8105 0.7161 0.5800 0.5800 0.6027 0.5120 0.5120
0.4728 0.3817 0.3688 0.3614 0.3370 0.1629 0.1655 0.1719 0.1694 0.1898
0.1939 0.2191 0.3001 0.2949 0.2813 0.2712 0.2342 0.2487 0.2457 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53722294
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399939.52600432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27643423
PAW double counting = 61664.72354472 -60043.35986195
entropy T*S EENTRO = 0.00102571
eigenvalues EBANDS = -2569.22823782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80813339 eV
energy without entropy = -417.80915911 energy(sigma->0) = -417.80847530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10610
total energy-change (2. order) :-0.1758009E-01 (-0.1864187E-04)
number of electron 674.0000008 magnetization 0.0330260
augmentation part 200.1830702 magnetization 0.0332390
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.017621 electrons x Angstroem
Tr[quadrupol] -14399.654844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.258950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48885E-02 rms(broyden)= 0.48876E-02
rms(prec ) = 0.54926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3960
20.3372 8.3008 2.6102 2.6102 2.2976 2.1878 1.9936 1.9936 1.2141 1.2141
0.9339 0.9339 0.8223 0.6307 0.6307 0.6032 0.5691 0.5691 0.5471 0.5152
0.4988 0.4347 0.1462 0.3853 0.3590 0.3590 0.1661 0.1714 0.1694 0.1898
0.1939 0.3170 0.2158 0.2993 0.2934 0.2816 0.2712 0.2343 0.2487 0.2401
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.91115062
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399941.25455731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26330683
PAW double counting = 61664.23629888 -60042.87691818
entropy T*S EENTRO = 0.00114791
eigenvalues EBANDS = -2567.87388533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.82571348 eV
energy without entropy = -417.82686140 energy(sigma->0) = -417.82609612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9941
total energy-change (2. order) :-0.2319763E-01 (-0.1557451E-04)
number of electron 674.0000008 magnetization 0.0243992
augmentation part 200.1814385 magnetization 0.0223540
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.004100 electrons x Angstroem
Tr[quadrupol] -14399.699613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.354114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64396E-02 rms(broyden)= 0.64392E-02
rms(prec ) = 0.90472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
20.3535 8.9211 2.6098 2.6098 2.4131 2.4131 2.0754 2.0754 1.2036 1.2036
0.9573 0.9573 0.8079 0.6341 0.6341 0.6538 0.6538 0.5821 0.5821 0.5201
0.5201 0.4797 0.3933 0.3863 0.3576 0.3576 0.1527 0.1660 0.1713 0.1695
0.1899 0.1939 0.2163 0.3058 0.2995 0.2341 0.2401 0.2486 0.2455 0.2874
0.2802 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.00632317
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399943.09167306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24535272
PAW double counting = 61663.86372004 -60042.50181031
entropy T*S EENTRO = 0.00112476
eigenvalues EBANDS = -2565.13969152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84891111 eV
energy without entropy = -417.85003587 energy(sigma->0) = -417.84928603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9662
total energy-change (2. order) :-0.1029232E-01 (-0.1156126E-04)
number of electron 674.0000008 magnetization 0.0206900
augmentation part 200.1810105 magnetization 0.0187249
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.007313 electrons x Angstroem
Tr[quadrupol] -14399.765788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.675174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54586E-02 rms(broyden)= 0.54583E-02
rms(prec ) = 0.78154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4229
20.3475 9.7438 2.6086 2.6086 2.7217 2.7217 2.0555 2.0555 1.1757 1.1757
1.1517 0.9002 0.9002 0.9055 0.6257 0.6257 0.6249 0.5937 0.5937 0.5202
0.5202 0.5015 0.4200 0.3857 0.3608 0.3608 0.1530 0.1660 0.1713 0.1694
0.1898 0.1939 0.2163 0.3238 0.2341 0.2402 0.2484 0.2454 0.3019 0.2946
0.2821 0.2780 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97703436
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399945.16133895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23918353
PAW double counting = 61663.38979320 -60042.02855795
entropy T*S EENTRO = 0.00111439
eigenvalues EBANDS = -2562.04417510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85920343 eV
energy without entropy = -417.86031783 energy(sigma->0) = -417.85957490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.4473480E-02 (-0.1062192E-04)
number of electron 674.0000008 magnetization 0.0060185
augmentation part 200.1804151 magnetization 0.0037024
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.018608 electrons x Angstroem
Tr[quadrupol] -14399.864413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.718067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25986E-02 rms(broyden)= 0.25978E-02
rms(prec ) = 0.28991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4255
20.3660 10.1921 3.2763 2.5937 2.5937 2.4609 1.9508 1.9508 1.5653 1.2400
1.2400 0.9905 0.6822 0.6822 0.8307 0.8307 0.6147 0.6147 0.5361 0.5361
0.5485 0.5485 0.4122 0.4122 0.1438 0.3861 0.3585 0.3585 0.1660 0.1713
0.1695 0.1898 0.1939 0.3189 0.2153 0.3014 0.2957 0.2802 0.2339 0.2402
0.2487 0.2454 0.2634 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93413243
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399947.79695889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23971459
PAW double counting = 61663.12736637 -60041.76905473
entropy T*S EENTRO = 0.00115812
eigenvalues EBANDS = -2558.36777788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86367691 eV
energy without entropy = -417.86483503 energy(sigma->0) = -417.86406295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7507
total energy-change (2. order) :-0.7372463E-03 (-0.2424315E-05)
number of electron 674.0000008 magnetization 0.0015588
augmentation part 200.1803644 magnetization 0.0015960
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.023270 electrons x Angstroem
Tr[quadrupol] -14399.920305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -2.079074 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20622E-02 rms(broyden)= 0.20618E-02
rms(prec ) = 0.22885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
13.4645 9.5140 3.1418 2.2683 2.2683 2.1973 1.9729 1.7286 1.7286 0.9417
0.8687 0.8687 0.6946 0.6946 0.6532 0.6532 0.5169 0.5169 0.5087 0.0662
0.4345 0.4345 0.3772 0.3635 0.3468 0.3440 0.1661 0.1711 0.1690 0.1968
0.1900 0.3052 0.3014 0.2881 0.2719 0.2535 0.2535 0.2343 0.2462 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57312021
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399949.05219730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24143046
PAW double counting = 61663.03026203 -60041.67335848
entropy T*S EENTRO = 0.00113900
eigenvalues EBANDS = -2556.75255318
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86441416 eV
energy without entropy = -417.86555316 energy(sigma->0) = -417.86479383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6679
total energy-change (2. order) :-0.1589536E-03 (-0.1272952E-05)
number of electron 674.0000008 magnetization 0.0038425
augmentation part 200.1803966 magnetization 0.0048571
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.025948 electrons x Angstroem
Tr[quadrupol] -14399.963186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction -2.163466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13841E-02 rms(broyden)= 0.13837E-02
rms(prec ) = 0.15517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
13.4575 10.1409 3.2711 2.3236 2.3236 2.3066 1.7992 1.7677 1.7677 1.0485
0.7303 0.7303 0.8643 0.8643 0.7400 0.5993 0.5124 0.5124 0.5418 0.5418
0.0648 0.4665 0.3916 0.3768 0.3768 0.1661 0.1711 0.1690 0.1972 0.1898
0.3449 0.3284 0.3018 0.2980 0.2720 0.2768 0.2518 0.2343 0.2397 0.2464
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48872414
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399949.84218741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24276052
PAW double counting = 61663.05622124 -60041.70018448
entropy T*S EENTRO = 0.00113212
eigenvalues EBANDS = -2555.87878234
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86457311 eV
energy without entropy = -417.86570523 energy(sigma->0) = -417.86495048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6731
total energy-change (2. order) :-0.6539276E-03 (-0.9636704E-06)
number of electron 674.0000008 magnetization -0.0010968
augmentation part 200.1805392 magnetization -0.0006790
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.027460 electrons x Angstroem
Tr[quadrupol] -14399.982074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000022 eV
added-field ion interaction -2.125712 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12067E-02 rms(broyden)= 0.12063E-02
rms(prec ) = 0.13627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
13.6322 10.5300 3.3565 2.2816 2.2816 2.5234 1.7613 1.7613 1.7431 1.2810
0.7521 0.7521 0.8800 0.8800 0.8385 0.6520 0.6520 0.5159 0.5159 0.5115
0.0675 0.4485 0.4261 0.3768 0.3699 0.1661 0.1689 0.1711 0.1954 0.1899
0.3422 0.3327 0.3056 0.3033 0.2877 0.2722 0.2722 0.2343 0.2518 0.2397
0.2441 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.52647552
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399950.07189672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24238915
PAW double counting = 61662.82719299 -60041.46917202
entropy T*S EENTRO = 0.00114940
eigenvalues EBANDS = -2555.68910846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86522704 eV
energy without entropy = -417.86637644 energy(sigma->0) = -417.86561017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6752
total energy-change (2. order) :-0.5419399E-03 (-0.1231419E-05)
number of electron 674.0000008 magnetization 0.0069885
augmentation part 200.1809517 magnetization 0.0076633
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.029219 electrons x Angstroem
Tr[quadrupol] -14400.008639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -2.087534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78012E-03 rms(broyden)= 0.77953E-03
rms(prec ) = 0.93555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
13.1440 11.2106 3.2955 2.2813 2.2813 2.5408 1.7815 1.7815 1.8181 1.6480
0.9876 0.8480 0.8480 0.7180 0.7180 0.6652 0.6652 0.5726 0.5210 0.5210
0.0756 0.4969 0.4304 0.4304 0.3771 0.3689 0.3436 0.1661 0.1688 0.1711
0.1917 0.1899 0.3282 0.3013 0.3013 0.2778 0.2721 0.2579 0.2511 0.2337
0.2392 0.2462 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.56465034
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399950.40093627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24167154
PAW double counting = 61662.66731740 -60041.30850270
entropy T*S EENTRO = 0.00113341
eigenvalues EBANDS = -2555.39884579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86576898 eV
energy without entropy = -417.86690239 energy(sigma->0) = -417.86614678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5943
total energy-change (2. order) :-0.2041018E-03 (-0.5018307E-06)
number of electron 674.0000008 magnetization 0.0044615
augmentation part 200.1808285 magnetization 0.0031161
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.029471 electrons x Angstroem
Tr[quadrupol] -14400.018253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -2.017588 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51779E-03 rms(broyden)= 0.51697E-03
rms(prec ) = 0.62024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
13.2901 11.1903 3.4181 2.3324 2.3324 2.4663 2.2680 1.7850 1.7850 1.6885
1.1136 0.8421 0.8421 0.7149 0.7149 0.7672 0.6475 0.6475 0.5232 0.5232
0.5212 0.0788 0.4351 0.4351 0.3885 0.3694 0.3694 0.3427 0.1661 0.1684
0.1711 0.1905 0.1898 0.3251 0.3009 0.3009 0.2721 0.2752 0.2339 0.2392
0.2531 0.2499 0.2463 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.63459670
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399950.53572241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24196449
PAW double counting = 61662.71743451 -60041.35757389
entropy T*S EENTRO = 0.00114045
eigenvalues EBANDS = -2555.33555601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86597308 eV
energy without entropy = -417.86711353 energy(sigma->0) = -417.86635323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4732
total energy-change (2. order) :-0.1754430E-03 (-0.4023488E-06)
number of electron 674.0000008 magnetization -0.0006977
augmentation part 200.1807299 magnetization -0.0016403
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.031046 electrons x Angstroem
Tr[quadrupol] -14400.046987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -2.032783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38690E-03 rms(broyden)= 0.38580E-03
rms(prec ) = 0.48641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
11.9019 5.8469 3.3239 2.1668 2.1668 2.3144 2.3144 2.0372 1.6950 1.1309
0.9381 0.8150 0.8150 0.8172 0.5550 0.5550 0.6193 0.6193 0.5810 0.0760
0.4792 0.4792 0.4190 0.3761 0.3617 0.3516 0.1662 0.1682 0.1847 0.1897
0.3231 0.3011 0.2894 0.2759 0.2721 0.2315 0.2358 0.2477 0.2436 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.61939866
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399951.04868884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24273928
PAW double counting = 61662.72526526 -60041.36499580
entropy T*S EENTRO = 0.00113556
eigenvalues EBANDS = -2554.80874574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86614852 eV
energy without entropy = -417.86728409 energy(sigma->0) = -417.86652705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4412
total energy-change (2. order) :-0.1439818E-03 (-0.2524675E-06)
number of electron 674.0000008 magnetization -0.0009455
augmentation part 200.1807041 magnetization -0.0006921
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.032189 electrons x Angstroem
Tr[quadrupol] -14400.063415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -2.107627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37204E-03 rms(broyden)= 0.37090E-03
rms(prec ) = 0.49096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
11.9381 5.8691 3.4043 2.1688 2.1688 2.6631 2.2111 2.0358 1.7240 1.2325
0.9859 0.8222 0.7901 0.7901 0.5507 0.5507 0.6777 0.6326 0.6060 0.0759
0.5038 0.5038 0.4195 0.1662 0.1682 0.1847 0.1898 0.3761 0.3625 0.3625
0.3551 0.3243 0.3008 0.2894 0.2315 0.2353 0.2418 0.2475 0.2449 0.2755
0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.54455229
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399951.37117231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24304407
PAW double counting = 61662.67553135 -60041.31510594
entropy T*S EENTRO = 0.00113742
eigenvalues EBANDS = -2554.41202247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86629251 eV
energy without entropy = -417.86742992 energy(sigma->0) = -417.86667165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3595
total energy-change (2. order) :-0.6617475E-04 (-0.1141279E-06)
number of electron 674.0000008 magnetization -0.0006056
augmentation part 200.1806889 magnetization -0.0003477
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.032670 electrons x Angstroem
Tr[quadrupol] -14400.070831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -2.139126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42004E-03 rms(broyden)= 0.41904E-03
rms(prec ) = 0.54883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
11.9730 5.8865 3.3938 2.9433 2.1757 2.1757 2.2335 2.0330 1.7245 1.5325
1.0068 0.8608 0.7846 0.7846 0.7471 0.5540 0.5540 0.6240 0.5959 0.5959
0.0749 0.5047 0.4231 0.4231 0.3756 0.3623 0.3510 0.1662 0.1682 0.1842
0.1897 0.2066 0.3244 0.3007 0.2889 0.2354 0.2400 0.2425 0.2476 0.2611
0.2731 0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.51305240
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399951.52101804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24319748
PAW double counting = 61662.67383452 -60041.31349421
entropy T*S EENTRO = 0.00114069
eigenvalues EBANDS = -2554.23081462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86635868 eV
energy without entropy = -417.86749937 energy(sigma->0) = -417.86673891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3794
total energy-change (2. order) :-0.6068748E-04 (-0.1126239E-06)
number of electron 674.0000008 magnetization -0.0000673
augmentation part 200.1806642 magnetization 0.0000867
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.033086 electrons x Angstroem
Tr[quadrupol] -14400.077800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -2.166372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22211E-03 rms(broyden)= 0.22021E-03
rms(prec ) = 0.29403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
12.0316 5.8863 3.6920 3.0051 2.1620 2.1620 2.2973 2.0319 1.8253 1.6871
1.0201 0.8142 0.8142 0.8555 0.8606 0.5561 0.5561 0.6343 0.6343 0.5901
0.4991 0.4991 0.0750 0.4166 0.3865 0.3709 0.3544 0.3512 0.1662 0.1682
0.1806 0.1806 0.1898 0.3238 0.3005 0.2893 0.2751 0.2719 0.2527 0.2476
0.2355 0.2399 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48580604
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399951.66056934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24334675
PAW double counting = 61662.65722127 -60041.29692456
entropy T*S EENTRO = 0.00113752
eigenvalues EBANDS = -2554.06418014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86641937 eV
energy without entropy = -417.86755689 energy(sigma->0) = -417.86679854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3335
total energy-change (2. order) :-0.2887059E-04 (-0.6358760E-07)
number of electron 674.0000008 magnetization -0.0001498
augmentation part 200.1806479 magnetization -0.0001267
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.033499 electrons x Angstroem
Tr[quadrupol] -14400.084765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -2.193417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14922E-03 rms(broyden)= 0.14640E-03
rms(prec ) = 0.19040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
12.0796 5.8997 4.0255 3.0499 2.1576 2.1576 2.3269 2.0540 1.8869 1.7245
1.1103 0.8995 0.8995 0.8517 0.8517 0.5544 0.5544 0.6246 0.6246 0.6060
0.6060 0.0724 0.5145 0.4270 0.4270 0.1661 0.1682 0.1749 0.1828 0.1898
0.3813 0.3694 0.3521 0.3479 0.3220 0.3005 0.2893 0.2356 0.2523 0.2475
0.2399 0.2422 0.2752 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.45875975
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399951.79709231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24350366
PAW double counting = 61662.63535032 -60041.27517957
entropy T*S EENTRO = 0.00113922
eigenvalues EBANDS = -2553.90067241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86644824 eV
energy without entropy = -417.86758746 energy(sigma->0) = -417.86682798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2753
total energy-change (2. order) :-0.1020998E-04 (-0.2922703E-07)
number of electron 674.0000008 magnetization -0.0014292
augmentation part 200.1806604 magnetization -0.0013826
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.033802 electrons x Angstroem
Tr[quadrupol] -14400.084362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction -2.314084 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16912E-03 rms(broyden)= 0.16664E-03
rms(prec ) = 0.22510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2188
10.2010 8.3197 4.5023 2.8092 2.4394 2.0357 1.7780 1.6901 1.3161 1.2186
0.9922 0.8361 0.7174 0.7174 0.7550 0.7550 0.0449 0.5914 0.5819 0.5272
0.5272 0.4111 0.4111 0.4020 0.1660 0.1682 0.1723 0.3665 0.3516 0.3252
0.3123 0.3008 0.2313 0.2313 0.2408 0.2529 0.2529 0.2493 0.2758 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33809211
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399951.87752169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24355015
PAW double counting = 61662.61032330 -60041.25025090
entropy T*S EENTRO = 0.00113891
eigenvalues EBANDS = -2553.69953342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86645845 eV
energy without entropy = -417.86759736 energy(sigma->0) = -417.86683809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9139781E-05 (-0.2611382E-07)
number of electron 674.0000008 magnetization -0.0014292
augmentation part 200.1806604 magnetization -0.0013826
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.034080 electrons x Angstroem
Tr[quadrupol] -14400.089772
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -2.333132 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.31904374
Ewald energy TEWEN = 350058.81710978
-Hartree energ DENC = -399951.96636201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.24360474
PAW double counting = 61662.57640865 -60041.21641447
entropy T*S EENTRO = 0.00113924
eigenvalues EBANDS = -2553.59163055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.86646759 eV
energy without entropy = -417.86760683 energy(sigma->0) = -417.86684734
--------------------------------------------------------------------------------------------------------
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 -73.8834 2 -73.8792 3 -73.8865 4 -73.8724 5 -73.8872
6 -73.8609 7 -73.8795 8 -73.8863 9 -73.8586 10 -73.8762
11 -73.8739 12 -73.8752 13 -73.8626 14 -73.8690 15 -73.8791
16 -73.8686 17 -74.3942 18 -74.3926 19 -74.4017 20 -74.3884
21 -74.3897 22 -74.3927 23 -74.3916 24 -74.3718 25 -74.3984
26 -74.4041 27 -74.3866 28 -74.3717 29 -74.4087 30 -74.3964
31 -74.3662 32 -74.4029 33 -74.3946 34 -74.3695 35 -74.4107
36 -74.3858 37 -74.3747 38 -74.3853 39 -74.3852 40 -74.3789
41 -74.3903 42 -74.4010 43 -74.4012 44 -74.3860 45 -74.3861
46 -74.3908 47 -74.3893 48 -74.3766 49 -73.9856 50 -73.8448
51 -74.1034 52 -73.8576 53 -73.8743 54 -73.8894 55 -73.8702
56 -73.8970 57 -73.8508 58 -73.8650 59 -73.8811 60 -73.8902
61 -73.8996 62 -73.8777 63 -73.9070 64 -73.8948 65 -40.8654
66 -40.6727 67 -39.9342 68 -40.4309 69 -77.4935 70 -77.0132
71 -76.2729 72 -76.4189 73 -94.6583
E-fermi : -0.2232 XC(G=0): -5.1751 alpha+bet : -5.3873
Fermi energy: -0.2232263092
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0931 1.00000
2 -21.9779 1.00000
3 -21.3622 1.00000
4 -20.6579 1.00000
5 -10.3946 1.00000
6 -9.8223 1.00000
7 -9.5869 1.00000
8 -9.2554 1.00000
9 -8.4662 1.00000
10 -7.9908 1.00000
11 -7.9861 1.00000
12 -7.9832 1.00000
13 -7.9809 1.00000
14 -7.9760 1.00000
15 -7.9737 1.00000
16 -7.3680 1.00000
17 -7.3023 1.00000
18 -7.1908 1.00000
19 -7.0554 1.00000
20 -7.0504 1.00000
21 -7.0484 1.00000
22 -6.9204 1.00000
23 -6.9095 1.00000
24 -6.9076 1.00000
25 -6.9065 1.00000
26 -6.8964 1.00000
27 -6.8923 1.00000
28 -6.8900 1.00000
29 -6.8874 1.00000
30 -6.8859 1.00000
31 -6.5456 1.00000
32 -6.4486 1.00000
33 -6.4450 1.00000
34 -6.4374 1.00000
35 -6.4168 1.00000
36 -6.3435 1.00000
37 -6.1618 1.00000
38 -6.1503 1.00000
39 -6.1490 1.00000
40 -6.1456 1.00000
41 -6.1438 1.00000
42 -6.1419 1.00000
43 -6.1387 1.00000
44 -6.1384 1.00000
45 -6.1362 1.00000
46 -6.1338 1.00000
47 -6.1311 1.00000
48 -6.1298 1.00000
49 -6.1290 1.00000
50 -6.1277 1.00000
51 -6.1265 1.00000
52 -6.0502 1.00000
53 -6.0443 1.00000
54 -6.0439 1.00000
55 -5.9896 1.00000
56 -5.9872 1.00000
57 -5.9780 1.00000
58 -5.9732 1.00000
59 -5.9723 1.00000
60 -5.9683 1.00000
61 -5.8354 1.00000
62 -5.7959 1.00000
63 -5.7889 1.00000
64 -5.7864 1.00000
65 -5.7807 1.00000
66 -5.7797 1.00000
67 -5.6820 1.00000
68 -5.6614 1.00000
69 -5.6569 1.00000
70 -5.6548 1.00000
71 -5.6519 1.00000
72 -5.6507 1.00000
73 -5.5877 1.00000
74 -5.3145 1.00000
75 -5.3092 1.00000
76 -5.3081 1.00000
77 -5.3052 1.00000
78 -5.3039 1.00000
79 -5.3010 1.00000
80 -5.2295 1.00000
81 -5.2164 1.00000
82 -5.2131 1.00000
83 -5.1707 1.00000
84 -5.1481 1.00000
85 -5.1466 1.00000
86 -5.1445 1.00000
87 -5.1406 1.00000
88 -5.1178 1.00000
89 -5.1112 1.00000
90 -5.1109 1.00000
91 -5.1065 1.00000
92 -5.1050 1.00000
93 -5.0986 1.00000
94 -5.0946 1.00000
95 -4.8249 1.00000
96 -4.7230 1.00000
97 -4.7017 1.00000
98 -4.6988 1.00000
99 -4.6922 1.00000
100 -4.6873 1.00000
101 -4.6700 1.00000
102 -4.6491 1.00000
103 -4.6475 1.00000
104 -4.6461 1.00000
105 -4.6424 1.00000
106 -4.6393 1.00000
107 -4.6343 1.00000
108 -4.6318 1.00000
109 -4.6307 1.00000
110 -4.6284 1.00000
111 -4.6225 1.00000
112 -4.6148 1.00000
113 -4.5659 1.00000
114 -4.5116 1.00000
115 -4.5036 1.00000
116 -4.5018 1.00000
117 -4.4961 1.00000
118 -4.4946 1.00000
119 -4.4254 1.00000
120 -4.2814 1.00000
121 -4.2257 1.00000
122 -4.2213 1.00000
123 -4.2162 1.00000
124 -4.2114 1.00000
125 -4.2043 1.00000
126 -4.2025 1.00000
127 -4.1982 1.00000
128 -4.1946 1.00000
129 -4.1464 1.00000
130 -4.1274 1.00000
131 -4.1238 1.00000
132 -4.1130 1.00000
133 -4.0801 1.00000
134 -4.0618 1.00000
135 -4.0548 1.00000
136 -4.0486 1.00000
137 -4.0442 1.00000
138 -4.0413 1.00000
139 -3.9988 1.00000
140 -3.9223 1.00000
141 -3.9133 1.00000
142 -3.9064 1.00000
143 -3.9055 1.00000
144 -3.9021 1.00000
145 -3.8883 1.00000
146 -3.8855 1.00000
147 -3.8840 1.00000
148 -3.8750 1.00000
149 -3.7752 1.00000
150 -3.7740 1.00000
151 -3.6824 1.00000
152 -3.6762 1.00000
153 -3.6737 1.00000
154 -3.6717 1.00000
155 -3.6670 1.00000
156 -3.6560 1.00000
157 -3.5874 1.00000
158 -3.5811 1.00000
159 -3.5746 1.00000
160 -3.5690 1.00000
161 -3.4399 1.00000
162 -3.4265 1.00000
163 -3.4244 1.00000
164 -3.4211 1.00000
165 -3.4203 1.00000
166 -3.4094 1.00000
167 -3.3518 1.00000
168 -3.3412 1.00000
169 -3.3242 1.00000
170 -3.3223 1.00000
171 -3.3133 1.00000
172 -3.3072 1.00000
173 -3.3042 1.00000
174 -3.3009 1.00000
175 -3.2637 1.00000
176 -3.2523 1.00000
177 -3.2444 1.00000
178 -3.2356 1.00000
179 -3.2300 1.00000
180 -3.2278 1.00000
181 -3.2269 1.00000
182 -3.2238 1.00000
183 -3.2231 1.00000
184 -3.2195 1.00000
185 -3.2176 1.00000
186 -3.2170 1.00000
187 -3.2128 1.00000
188 -3.2081 1.00000
189 -3.2052 1.00000
190 -3.2026 1.00000
191 -3.1989 1.00000
192 -3.1930 1.00000
193 -3.1902 1.00000
194 -3.1795 1.00000
195 -3.0943 1.00000
196 -3.0911 1.00000
197 -3.0873 1.00000
198 -3.0829 1.00000
199 -3.0802 1.00000
200 -3.0748 1.00000
201 -3.0433 1.00000
202 -3.0327 1.00000
203 -3.0275 1.00000
204 -3.0212 1.00000
205 -3.0107 1.00000
206 -3.0021 1.00000
207 -2.9897 1.00000
208 -2.9637 1.00000
209 -2.9295 1.00000
210 -2.9283 1.00000
211 -2.9160 1.00000
212 -2.9058 1.00000
213 -2.9002 1.00000
214 -2.8898 1.00000
215 -2.8883 1.00000
216 -2.8796 1.00000
217 -2.7902 1.00000
218 -2.5206 1.00000
219 -2.5167 1.00000
220 -2.5149 1.00000
221 -2.5105 1.00000
222 -2.5054 1.00000
223 -2.5021 1.00000
224 -2.4551 1.00000
225 -2.4526 1.00000
226 -2.4515 1.00000
227 -2.4471 1.00000
228 -2.4455 1.00000
229 -2.4443 1.00000
230 -2.3968 1.00000
231 -2.3945 1.00000
232 -2.3895 1.00000
233 -2.3869 1.00000
234 -2.3335 1.00000
235 -2.3174 1.00000
236 -2.3078 1.00000
237 -2.2507 1.00000
238 -2.2483 1.00000
239 -2.2450 1.00000
240 -2.2386 1.00000
241 -2.2372 1.00000
242 -2.2244 1.00000
243 -2.1637 1.00000
244 -2.1614 1.00000
245 -2.1576 1.00000
246 -2.1539 1.00000
247 -2.1233 1.00000
248 -2.0551 1.00000
249 -1.8811 1.00000
250 -1.8719 1.00000
251 -1.8692 1.00000
252 -1.8505 1.00000
253 -1.8488 1.00000
254 -1.8458 1.00000
255 -1.8049 1.00000
256 -1.7988 1.00000
257 -1.7978 1.00000
258 -1.7812 1.00000
259 -1.7758 1.00000
260 -1.7728 1.00000
261 -1.7693 1.00000
262 -1.7640 1.00000
263 -1.7412 1.00000
264 -1.7400 1.00000
265 -1.7363 1.00000
266 -1.7348 1.00000
267 -1.7304 1.00000
268 -1.7233 1.00000
269 -1.5792 1.00000
270 -1.5727 1.00000
271 -1.5704 1.00000
272 -1.5554 1.00000
273 -1.5479 1.00000
274 -1.5436 1.00000
275 -1.5157 1.00000
276 -1.5111 1.00000
277 -1.4966 1.00000
278 -1.4909 1.00000
279 -1.4809 1.00000
280 -1.4629 1.00000
281 -1.4477 1.00000
282 -1.4404 1.00000
283 -1.4378 1.00000
284 -1.4333 1.00000
285 -1.4146 1.00000
286 -1.4085 1.00000
287 -1.4023 1.00000
288 -1.2990 1.00000
289 -1.2923 1.00000
290 -1.2835 1.00000
291 -1.2773 1.00000
292 -1.2758 1.00000
293 -1.2711 1.00000
294 -1.2609 1.00000
295 -1.1785 1.00000
296 -1.1729 1.00000
297 -1.1654 1.00000
298 -0.9917 1.00000
299 -0.9877 1.00000
300 -0.9528 1.00000
301 -0.7856 1.00000
302 -0.7768 1.00000
303 -0.7629 1.00000
304 -0.7567 1.00000
305 -0.7527 1.00000
306 -0.7499 1.00000
307 -0.6996 1.00000
308 -0.6972 1.00000
309 -0.6625 1.00000
310 -0.5689 1.00000
311 -0.5616 1.00000
312 -0.5592 1.00000
313 -0.5507 1.00000
314 -0.5372 1.00000
315 -0.4922 1.00000
316 -0.4478 1.00000
317 -0.4367 1.00000
318 -0.3900 1.00001
319 -0.3606 1.00036
320 -0.3582 1.00045
321 -0.3525 1.00078
322 -0.2502 0.89115
323 -0.2484 0.87150
324 -0.2037 0.19536
325 -0.1977 0.12420
326 -0.1903 0.05578
327 -0.1851 0.02002
328 -0.1817 0.00271
329 -0.1777 -0.01307
330 -0.1773 -0.01448
331 -0.1743 -0.02278
332 -0.1724 -0.02684
333 -0.1711 -0.02894
334 -0.1652 -0.03478
335 -0.1509 -0.02997
336 -0.1214 -0.00708
337 -0.1199 -0.00640
338 -0.1187 -0.00590
339 0.0166 -0.00000
340 0.0316 -0.00000
341 0.0347 -0.00000
342 0.0408 -0.00000
343 0.0553 -0.00000
344 0.0581 -0.00000
345 0.0590 -0.00000
346 0.0664 -0.00000
347 0.0761 -0.00000
348 0.0765 -0.00000
349 0.0777 -0.00000
350 0.0823 -0.00000
351 0.0856 -0.00000
352 0.0977 -0.00000
353 0.1960 -0.00000
354 0.3482 -0.00000
355 0.3547 -0.00000
356 0.3620 -0.00000
357 0.3862 -0.00000
358 0.3869 -0.00000
359 0.3887 -0.00000
360 0.4685 -0.00000
361 0.7195 -0.00000
362 0.7272 -0.00000
363 0.7628 -0.00000
364 1.2376 0.00000
365 1.8398 0.00000
366 1.8416 0.00000
367 1.8446 0.00000
368 1.8463 0.00000
369 1.8471 0.00000
370 1.8480 0.00000
371 2.1019 0.00000
372 2.1145 0.00000
373 2.1392 0.00000
374 2.1475 0.00000
375 2.1589 0.00000
376 2.1715 0.00000
377 2.1756 0.00000
378 2.1825 0.00000
379 2.3159 0.00000
380 2.3637 0.00000
381 2.3677 0.00000
382 2.3769 0.00000
383 2.3802 0.00000
384 2.3927 0.00000
385 2.4175 0.00000
386 2.5112 0.00000
387 2.5157 0.00000
388 2.5377 0.00000
389 2.8506 0.00000
390 2.8554 0.00000
391 2.8626 0.00000
392 3.4471 0.00000
393 3.4736 0.00000
394 3.4838 0.00000
395 3.4904 0.00000
396 3.5222 0.00000
397 3.5755 0.00000
398 4.2184 0.00000
399 4.2990 0.00000
400 4.3584 0.00000
401 4.4558 0.00000
402 4.4687 0.00000
403 4.5624 0.00000
404 4.7684 0.00000
405 5.1042 0.00000
406 5.2374 0.00000
407 5.2624 0.00000
408 5.3034 0.00000
409 5.3240 0.00000
410 5.3550 0.00000
411 5.4064 0.00000
412 5.4189 0.00000
413 5.4791 0.00000
414 5.5156 0.00000
415 5.6643 0.00000
416 5.7902 0.00000
417 5.8374 0.00000
418 5.8684 0.00000
419 5.8818 0.00000
420 5.9439 0.00000
421 5.9895 0.00000
422 6.0004 0.00000
423 6.1368 0.00000
424 6.2612 0.00000
425 6.3254 0.00000
426 6.3694 0.00000
427 6.4050 0.00000
428 6.4182 0.00000
429 6.4566 0.00000
430 6.5446 0.00000
431 6.6749 0.00000
432 6.7956 0.00000
433 6.8174 0.00000
434 6.8598 0.00000
435 6.8992 0.00000
436 6.9986 0.00000
437 7.0437 0.00000
438 7.0722 0.00000
439 7.0887 0.00000
440 7.1498 0.00000
441 7.1590 0.00000
442 7.2065 0.00000
443 7.2308 0.00000
444 7.2907 0.00000
445 7.3294 0.00000
446 7.3886 0.00000
447 7.4192 0.00000
448 7.4587 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0930 1.00000
2 -21.9778 1.00000
3 -21.3621 1.00000
4 -20.6579 1.00000
5 -10.3945 1.00000
6 -9.5901 1.00000
7 -9.5755 1.00000
8 -9.2553 1.00000
9 -8.8984 1.00000
10 -8.2894 1.00000
11 -8.2866 1.00000
12 -8.2262 1.00000
13 -7.5919 1.00000
14 -7.4000 1.00000
15 -7.3970 1.00000
16 -7.2713 1.00000
17 -7.2158 1.00000
18 -7.0955 1.00000
19 -7.0712 1.00000
20 -7.0632 1.00000
21 -7.0570 1.00000
22 -7.0378 1.00000
23 -6.8838 1.00000
24 -6.8803 1.00000
25 -6.8254 1.00000
26 -6.7247 1.00000
27 -6.7217 1.00000
28 -6.6915 1.00000
29 -6.6590 1.00000
30 -6.6560 1.00000
31 -6.5879 1.00000
32 -6.5552 1.00000
33 -6.5292 1.00000
34 -6.5080 1.00000
35 -6.4413 1.00000
36 -6.4375 1.00000
37 -6.4298 1.00000
38 -6.4166 1.00000
39 -6.3519 1.00000
40 -6.3297 1.00000
41 -6.3222 1.00000
42 -6.3150 1.00000
43 -6.2946 1.00000
44 -6.2898 1.00000
45 -6.1886 1.00000
46 -6.1834 1.00000
47 -6.1711 1.00000
48 -6.1359 1.00000
49 -6.0848 1.00000
50 -6.0804 1.00000
51 -6.0117 1.00000
52 -6.0092 1.00000
53 -5.9925 1.00000
54 -5.9824 1.00000
55 -5.9664 1.00000
56 -5.9632 1.00000
57 -5.9504 1.00000
58 -5.9381 1.00000
59 -5.9246 1.00000
60 -5.9227 1.00000
61 -5.9180 1.00000
62 -5.9095 1.00000
63 -5.9035 1.00000
64 -5.9005 1.00000
65 -5.8325 1.00000
66 -5.8287 1.00000
67 -5.7643 1.00000
68 -5.7479 1.00000
69 -5.7115 1.00000
70 -5.6903 1.00000
71 -5.6548 1.00000
72 -5.6193 1.00000
73 -5.5771 1.00000
74 -5.5666 1.00000
75 -5.5635 1.00000
76 -5.5069 1.00000
77 -5.4941 1.00000
78 -5.4873 1.00000
79 -5.3749 1.00000
80 -5.3712 1.00000
81 -5.2647 1.00000
82 -5.2567 1.00000
83 -5.1958 1.00000
84 -5.1906 1.00000
85 -5.1601 1.00000
86 -5.1439 1.00000
87 -5.1326 1.00000
88 -5.0479 1.00000
89 -5.0440 1.00000
90 -5.0252 1.00000
91 -5.0198 1.00000
92 -4.9915 1.00000
93 -4.9727 1.00000
94 -4.9612 1.00000
95 -4.9507 1.00000
96 -4.9146 1.00000
97 -4.8620 1.00000
98 -4.8525 1.00000
99 -4.8225 1.00000
100 -4.7935 1.00000
101 -4.7679 1.00000
102 -4.7493 1.00000
103 -4.7432 1.00000
104 -4.7157 1.00000
105 -4.7085 1.00000
106 -4.6798 1.00000
107 -4.6707 1.00000
108 -4.6409 1.00000
109 -4.5971 1.00000
110 -4.5835 1.00000
111 -4.5599 1.00000
112 -4.5375 1.00000
113 -4.5269 1.00000
114 -4.5115 1.00000
115 -4.4751 1.00000
116 -4.4655 1.00000
117 -4.4231 1.00000
118 -4.3478 1.00000
119 -4.3357 1.00000
120 -4.3244 1.00000
121 -4.2994 1.00000
122 -4.2895 1.00000
123 -4.2348 1.00000
124 -4.2144 1.00000
125 -4.2035 1.00000
126 -4.1426 1.00000
127 -4.1330 1.00000
128 -4.1312 1.00000
129 -4.1236 1.00000
130 -4.0996 1.00000
131 -4.0648 1.00000
132 -4.0313 1.00000
133 -4.0260 1.00000
134 -4.0223 1.00000
135 -4.0148 1.00000
136 -4.0019 1.00000
137 -3.9768 1.00000
138 -3.9623 1.00000
139 -3.9491 1.00000
140 -3.9256 1.00000
141 -3.9172 1.00000
142 -3.8990 1.00000
143 -3.8959 1.00000
144 -3.8581 1.00000
145 -3.8511 1.00000
146 -3.8168 1.00000
147 -3.7466 1.00000
148 -3.7341 1.00000
149 -3.7251 1.00000
150 -3.7173 1.00000
151 -3.7080 1.00000
152 -3.7031 1.00000
153 -3.6875 1.00000
154 -3.6492 1.00000
155 -3.6343 1.00000
156 -3.6225 1.00000
157 -3.6017 1.00000
158 -3.5954 1.00000
159 -3.5820 1.00000
160 -3.5676 1.00000
161 -3.5526 1.00000
162 -3.5238 1.00000
163 -3.5215 1.00000
164 -3.5155 1.00000
165 -3.5059 1.00000
166 -3.4992 1.00000
167 -3.4915 1.00000
168 -3.4685 1.00000
169 -3.4558 1.00000
170 -3.4534 1.00000
171 -3.4050 1.00000
172 -3.4001 1.00000
173 -3.3933 1.00000
174 -3.3730 1.00000
175 -3.3575 1.00000
176 -3.3533 1.00000
177 -3.3410 1.00000
178 -3.3288 1.00000
179 -3.3148 1.00000
180 -3.3140 1.00000
181 -3.3027 1.00000
182 -3.2644 1.00000
183 -3.2435 1.00000
184 -3.2322 1.00000
185 -3.2163 1.00000
186 -3.1998 1.00000
187 -3.1907 1.00000
188 -3.1766 1.00000
189 -3.1731 1.00000
190 -3.1636 1.00000
191 -3.1555 1.00000
192 -3.1488 1.00000
193 -3.1430 1.00000
194 -3.1289 1.00000
195 -3.1202 1.00000
196 -3.1141 1.00000
197 -3.1042 1.00000
198 -3.0655 1.00000
199 -3.0520 1.00000
200 -3.0192 1.00000
201 -2.9706 1.00000
202 -2.9591 1.00000
203 -2.9284 1.00000
204 -2.8806 1.00000
205 -2.8708 1.00000
206 -2.8536 1.00000
207 -2.8488 1.00000
208 -2.8363 1.00000
209 -2.8131 1.00000
210 -2.7517 1.00000
211 -2.7364 1.00000
212 -2.7303 1.00000
213 -2.7263 1.00000
214 -2.7144 1.00000
215 -2.5871 1.00000
216 -2.5747 1.00000
217 -2.5661 1.00000
218 -2.5611 1.00000
219 -2.5388 1.00000
220 -2.5228 1.00000
221 -2.4261 1.00000
222 -2.4066 1.00000
223 -2.4037 1.00000
224 -2.4003 1.00000
225 -2.3896 1.00000
226 -2.3872 1.00000
227 -2.3810 1.00000
228 -2.3782 1.00000
229 -2.3707 1.00000
230 -2.3617 1.00000
231 -2.3526 1.00000
232 -2.3482 1.00000
233 -2.3177 1.00000
234 -2.2963 1.00000
235 -2.2872 1.00000
236 -2.2728 1.00000
237 -2.2705 1.00000
238 -2.1979 1.00000
239 -2.1943 1.00000
240 -2.1804 1.00000
241 -2.1712 1.00000
242 -2.1402 1.00000
243 -2.1219 1.00000
244 -2.1000 1.00000
245 -2.0570 1.00000
246 -2.0107 1.00000
247 -1.9871 1.00000
248 -1.9747 1.00000
249 -1.9434 1.00000
250 -1.9360 1.00000
251 -1.9156 1.00000
252 -1.9099 1.00000
253 -1.8352 1.00000
254 -1.8181 1.00000
255 -1.8069 1.00000
256 -1.7884 1.00000
257 -1.7326 1.00000
258 -1.7227 1.00000
259 -1.6474 1.00000
260 -1.6248 1.00000
261 -1.6210 1.00000
262 -1.6062 1.00000
263 -1.5962 1.00000
264 -1.5855 1.00000
265 -1.5789 1.00000
266 -1.5397 1.00000
267 -1.5291 1.00000
268 -1.4490 1.00000
269 -1.4387 1.00000
270 -1.4188 1.00000
271 -1.4170 1.00000
272 -1.4072 1.00000
273 -1.3928 1.00000
274 -1.3639 1.00000
275 -1.3524 1.00000
276 -1.3383 1.00000
277 -1.3290 1.00000
278 -1.3240 1.00000
279 -1.3192 1.00000
280 -1.3152 1.00000
281 -1.2900 1.00000
282 -1.2800 1.00000
283 -1.2702 1.00000
284 -1.2492 1.00000
285 -1.2253 1.00000
286 -1.2189 1.00000
287 -1.1994 1.00000
288 -1.1706 1.00000
289 -1.1549 1.00000
290 -1.1240 1.00000
291 -1.1170 1.00000
292 -1.0753 1.00000
293 -1.0619 1.00000
294 -1.0615 1.00000
295 -1.0558 1.00000
296 -1.0412 1.00000
297 -1.0092 1.00000
298 -0.9046 1.00000
299 -0.8919 1.00000
300 -0.8648 1.00000
301 -0.8514 1.00000
302 -0.8404 1.00000
303 -0.8330 1.00000
304 -0.8180 1.00000
305 -0.7887 1.00000
306 -0.7720 1.00000
307 -0.7316 1.00000
308 -0.7202 1.00000
309 -0.7042 1.00000
310 -0.6684 1.00000
311 -0.6550 1.00000
312 -0.6509 1.00000
313 -0.6377 1.00000
314 -0.6027 1.00000
315 -0.5872 1.00000
316 -0.5854 1.00000
317 -0.5439 1.00000
318 -0.5380 1.00000
319 -0.5289 1.00000
320 -0.5097 1.00000
321 -0.4772 1.00000
322 -0.4696 1.00000
323 -0.4354 1.00000
324 -0.4284 1.00000
325 -0.4137 1.00000
326 -0.4073 1.00000
327 -0.4031 1.00000
328 -0.3912 1.00001
329 -0.3875 1.00002
330 -0.3565 1.00053
331 -0.3539 1.00069
332 -0.3454 1.00148
333 -0.3403 1.00229
334 -0.3303 1.00492
335 -0.3278 1.00588
336 -0.2837 1.03542
337 -0.2393 0.75771
338 -0.2158 0.37562
339 -0.2095 0.27766
340 -0.1983 0.13036
341 -0.1604 -0.03530
342 -0.1501 -0.02927
343 -0.1454 -0.02504
344 -0.1422 -0.02211
345 -0.1352 -0.01598
346 -0.1293 -0.01162
347 -0.1084 -0.00274
348 -0.1073 -0.00251
349 0.0141 -0.00000
350 0.0446 -0.00000
351 0.0482 -0.00000
352 0.0822 -0.00000
353 0.0905 -0.00000
354 0.1113 -0.00000
355 0.1181 -0.00000
356 0.1226 -0.00000
357 0.3168 -0.00000
358 0.4321 -0.00000
359 0.4528 -0.00000
360 0.4548 -0.00000
361 0.5519 -0.00000
362 0.5927 -0.00000
363 0.6298 -0.00000
364 0.6382 -0.00000
365 0.7130 -0.00000
366 1.2046 0.00000
367 1.2836 0.00000
368 1.3876 0.00000
369 1.3945 0.00000
370 1.4680 0.00000
371 1.5595 0.00000
372 1.6608 0.00000
373 1.7035 0.00000
374 1.7602 0.00000
375 1.7624 0.00000
376 1.8510 0.00000
377 1.9545 0.00000
378 2.0806 0.00000
379 2.0912 0.00000
380 2.2637 0.00000
381 2.2719 0.00000
382 2.7238 0.00000
383 2.7498 0.00000
384 2.7707 0.00000
385 2.8003 0.00000
386 2.9506 0.00000
387 3.0563 0.00000
388 3.3051 0.00000
389 3.3072 0.00000
390 3.3355 0.00000
391 3.3585 0.00000
392 3.7488 0.00000
393 3.7845 0.00000
394 3.8828 0.00000
395 3.9527 0.00000
396 4.0262 0.00000
397 4.0760 0.00000
398 4.1047 0.00000
399 4.2271 0.00000
400 4.2454 0.00000
401 4.7496 0.00000
402 5.0215 0.00000
403 5.0381 0.00000
404 5.0548 0.00000
405 5.1292 0.00000
406 5.1852 0.00000
407 5.2510 0.00000
408 5.3110 0.00000
409 5.3775 0.00000
410 5.4038 0.00000
411 5.4470 0.00000
412 5.5136 0.00000
413 5.5865 0.00000
414 5.6704 0.00000
415 5.7333 0.00000
416 5.7742 0.00000
417 5.8692 0.00000
418 5.8929 0.00000
419 5.9293 0.00000
420 5.9599 0.00000
421 5.9725 0.00000
422 5.9752 0.00000
423 5.9849 0.00000
424 6.0239 0.00000
425 6.0601 0.00000
426 6.1151 0.00000
427 6.1698 0.00000
428 6.2437 0.00000
429 6.3199 0.00000
430 6.4300 0.00000
431 6.4933 0.00000
432 6.5248 0.00000
433 6.5974 0.00000
434 6.6844 0.00000
435 6.7076 0.00000
436 6.7506 0.00000
437 6.7704 0.00000
438 6.7869 0.00000
439 6.8069 0.00000
440 6.8490 0.00000
441 6.8635 0.00000
442 6.9084 0.00000
443 6.9189 0.00000
444 6.9401 0.00000
445 7.0414 0.00000
446 7.1752 0.00000
447 7.2401 0.00000
448 7.2915 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.0930 1.00000
2 -21.9777 1.00000
3 -21.3622 1.00000
4 -20.6580 1.00000
5 -10.3945 1.00000
6 -9.5905 1.00000
7 -9.5750 1.00000
8 -9.2552 1.00000
9 -8.8987 1.00000
10 -8.2902 1.00000
11 -8.2857 1.00000
12 -8.2262 1.00000
13 -7.5912 1.00000
14 -7.4011 1.00000
15 -7.3958 1.00000
16 -7.2699 1.00000
17 -7.2241 1.00000
18 -7.0976 1.00000
19 -7.0718 1.00000
20 -7.0632 1.00000
21 -7.0560 1.00000
22 -7.0304 1.00000
23 -6.8819 1.00000
24 -6.8799 1.00000
25 -6.8252 1.00000
26 -6.7268 1.00000
27 -6.7198 1.00000
28 -6.6903 1.00000
29 -6.6591 1.00000
30 -6.6554 1.00000
31 -6.5838 1.00000
32 -6.5555 1.00000
33 -6.5237 1.00000
34 -6.5182 1.00000
35 -6.4416 1.00000
36 -6.4399 1.00000
37 -6.4341 1.00000
38 -6.4171 1.00000
39 -6.3529 1.00000
40 -6.3325 1.00000
41 -6.3231 1.00000
42 -6.3127 1.00000
43 -6.2930 1.00000
44 -6.2888 1.00000
45 -6.1895 1.00000
46 -6.1840 1.00000
47 -6.1716 1.00000
48 -6.1345 1.00000
49 -6.0805 1.00000
50 -6.0782 1.00000
51 -6.0181 1.00000
52 -6.0082 1.00000
53 -5.9893 1.00000
54 -5.9831 1.00000
55 -5.9666 1.00000
56 -5.9629 1.00000
57 -5.9519 1.00000
58 -5.9386 1.00000
59 -5.9203 1.00000
60 -5.9185 1.00000
61 -5.9134 1.00000
62 -5.9109 1.00000
63 -5.9054 1.00000
64 -5.9004 1.00000
65 -5.8348 1.00000
66 -5.8270 1.00000
67 -5.7661 1.00000
68 -5.7491 1.00000
69 -5.7154 1.00000
70 -5.6881 1.00000
71 -5.6544 1.00000
72 -5.6218 1.00000
73 -5.5770 1.00000
74 -5.5642 1.00000
75 -5.5630 1.00000
76 -5.5058 1.00000
77 -5.4941 1.00000
78 -5.4876 1.00000
79 -5.3765 1.00000
80 -5.3733 1.00000
81 -5.2641 1.00000
82 -5.2597 1.00000
83 -5.1950 1.00000
84 -5.1883 1.00000
85 -5.1527 1.00000
86 -5.1439 1.00000
87 -5.1385 1.00000
88 -5.0504 1.00000
89 -5.0457 1.00000
90 -5.0273 1.00000
91 -5.0202 1.00000
92 -4.9820 1.00000
93 -4.9735 1.00000
94 -4.9534 1.00000
95 -4.9479 1.00000
96 -4.9327 1.00000
97 -4.8585 1.00000
98 -4.8534 1.00000
99 -4.8115 1.00000
100 -4.7941 1.00000
101 -4.7730 1.00000
102 -4.7518 1.00000
103 -4.7421 1.00000
104 -4.7144 1.00000
105 -4.7122 1.00000
106 -4.6888 1.00000
107 -4.6768 1.00000
108 -4.6206 1.00000
109 -4.5934 1.00000
110 -4.5857 1.00000
111 -4.5614 1.00000
112 -4.5496 1.00000
113 -4.5305 1.00000
114 -4.5090 1.00000
115 -4.4750 1.00000
116 -4.4643 1.00000
117 -4.4231 1.00000
118 -4.3495 1.00000
119 -4.3357 1.00000
120 -4.3240 1.00000
121 -4.3055 1.00000
122 -4.2857 1.00000
123 -4.2411 1.00000
124 -4.2108 1.00000
125 -4.1879 1.00000
126 -4.1427 1.00000
127 -4.1325 1.00000
128 -4.1248 1.00000
129 -4.1107 1.00000
130 -4.0977 1.00000
131 -4.0849 1.00000
132 -4.0330 1.00000
133 -4.0234 1.00000
134 -4.0213 1.00000
135 -4.0188 1.00000
136 -4.0063 1.00000
137 -3.9751 1.00000
138 -3.9608 1.00000
139 -3.9488 1.00000
140 -3.9302 1.00000
141 -3.9138 1.00000
142 -3.9006 1.00000
143 -3.8892 1.00000
144 -3.8523 1.00000
145 -3.8321 1.00000
146 -3.8302 1.00000
147 -3.7413 1.00000
148 -3.7344 1.00000
149 -3.7256 1.00000
150 -3.7183 1.00000
151 -3.7083 1.00000
152 -3.7051 1.00000
153 -3.6856 1.00000
154 -3.6496 1.00000
155 -3.6349 1.00000
156 -3.6213 1.00000
157 -3.6040 1.00000
158 -3.5961 1.00000
159 -3.5834 1.00000
160 -3.5636 1.00000
161 -3.5545 1.00000
162 -3.5274 1.00000
163 -3.5213 1.00000
164 -3.5165 1.00000
165 -3.5065 1.00000
166 -3.5014 1.00000
167 -3.4912 1.00000
168 -3.4716 1.00000
169 -3.4625 1.00000
170 -3.4525 1.00000
171 -3.4066 1.00000
172 -3.4006 1.00000
173 -3.3799 1.00000
174 -3.3722 1.00000
175 -3.3670 1.00000
176 -3.3536 1.00000
177 -3.3413 1.00000
178 -3.3364 1.00000
179 -3.3195 1.00000
180 -3.3116 1.00000
181 -3.3082 1.00000
182 -3.2560 1.00000
183 -3.2475 1.00000
184 -3.2331 1.00000
185 -3.2140 1.00000
186 -3.2087 1.00000
187 -3.1919 1.00000
188 -3.1759 1.00000
189 -3.1725 1.00000
190 -3.1593 1.00000
191 -3.1538 1.00000
192 -3.1485 1.00000
193 -3.1405 1.00000
194 -3.1267 1.00000
195 -3.1239 1.00000
196 -3.1155 1.00000
197 -3.1036 1.00000
198 -3.0666 1.00000
199 -3.0519 1.00000
200 -3.0197 1.00000
201 -2.9681 1.00000
202 -2.9529 1.00000
203 -2.9440 1.00000
204 -2.8797 1.00000
205 -2.8648 1.00000
206 -2.8570 1.00000
207 -2.8425 1.00000
208 -2.8376 1.00000
209 -2.8068 1.00000
210 -2.7500 1.00000
211 -2.7312 1.00000
212 -2.7276 1.00000
213 -2.7234 1.00000
214 -2.7143 1.00000
215 -2.5847 1.00000
216 -2.5763 1.00000
217 -2.5668 1.00000
218 -2.5635 1.00000
219 -2.5479 1.00000
220 -2.5249 1.00000
221 -2.4260 1.00000
222 -2.4097 1.00000
223 -2.4055 1.00000
224 -2.3991 1.00000
225 -2.3919 1.00000
226 -2.3894 1.00000
227 -2.3824 1.00000
228 -2.3791 1.00000
229 -2.3757 1.00000
230 -2.3616 1.00000
231 -2.3529 1.00000
232 -2.3419 1.00000
233 -2.3186 1.00000
234 -2.2952 1.00000
235 -2.2835 1.00000
236 -2.2760 1.00000
237 -2.2679 1.00000
238 -2.1953 1.00000
239 -2.1906 1.00000
240 -2.1810 1.00000
241 -2.1785 1.00000
242 -2.1353 1.00000
243 -2.1195 1.00000
244 -2.0983 1.00000
245 -2.0508 1.00000
246 -2.0135 1.00000
247 -1.9855 1.00000
248 -1.9817 1.00000
249 -1.9428 1.00000
250 -1.9329 1.00000
251 -1.9151 1.00000
252 -1.9088 1.00000
253 -1.8315 1.00000
254 -1.8255 1.00000
255 -1.8072 1.00000
256 -1.7915 1.00000
257 -1.7283 1.00000
258 -1.7252 1.00000
259 -1.6427 1.00000
260 -1.6301 1.00000
261 -1.6221 1.00000
262 -1.6035 1.00000
263 -1.5908 1.00000
264 -1.5840 1.00000
265 -1.5794 1.00000
266 -1.5424 1.00000
267 -1.5302 1.00000
268 -1.4502 1.00000
269 -1.4358 1.00000
270 -1.4184 1.00000
271 -1.4138 1.00000
272 -1.4061 1.00000
273 -1.3951 1.00000
274 -1.3624 1.00000
275 -1.3582 1.00000
276 -1.3407 1.00000
277 -1.3345 1.00000
278 -1.3248 1.00000
279 -1.3197 1.00000
280 -1.3129 1.00000
281 -1.2897 1.00000
282 -1.2822 1.00000
283 -1.2716 1.00000
284 -1.2512 1.00000
285 -1.2263 1.00000
286 -1.2168 1.00000
287 -1.2018 1.00000
288 -1.1715 1.00000
289 -1.1465 1.00000
290 -1.1225 1.00000
291 -1.1189 1.00000
292 -1.0751 1.00000
293 -1.0620 1.00000
294 -1.0605 1.00000
295 -1.0550 1.00000
296 -1.0415 1.00000
297 -1.0149 1.00000
298 -0.9069 1.00000
299 -0.8924 1.00000
300 -0.8628 1.00000
301 -0.8506 1.00000
302 -0.8370 1.00000
303 -0.8345 1.00000
304 -0.8167 1.00000
305 -0.7900 1.00000
306 -0.7681 1.00000
307 -0.7364 1.00000
308 -0.7226 1.00000
309 -0.7036 1.00000
310 -0.6680 1.00000
311 -0.6535 1.00000
312 -0.6510 1.00000
313 -0.6352 1.00000
314 -0.6037 1.00000
315 -0.5863 1.00000
316 -0.5826 1.00000
317 -0.5430 1.00000
318 -0.5364 1.00000
319 -0.5297 1.00000
320 -0.5119 1.00000
321 -0.4748 1.00000
322 -0.4716 1.00000
323 -0.4375 1.00000
324 -0.4326 1.00000
325 -0.4114 1.00000
326 -0.4081 1.00000
327 -0.4004 1.00000
328 -0.3906 1.00001
329 -0.3887 1.00001
330 -0.3562 1.00055
331 -0.3532 1.00073
332 -0.3443 1.00164
333 -0.3433 1.00177
334 -0.3292 1.00535
335 -0.3238 1.00769
336 -0.2794 1.03368
337 -0.2392 0.75579
338 -0.2131 0.33268
339 -0.2075 0.24826
340 -0.1969 0.11555
341 -0.1588 -0.03488
342 -0.1493 -0.02863
343 -0.1466 -0.02615
344 -0.1402 -0.02030
345 -0.1371 -0.01756
346 -0.1346 -0.01548
347 -0.1093 -0.00294
348 -0.1068 -0.00241
349 0.0113 -0.00000
350 0.0406 -0.00000
351 0.0485 -0.00000
352 0.0813 -0.00000
353 0.0912 -0.00000
354 0.1125 -0.00000
355 0.1184 -0.00000
356 0.1231 -0.00000
357 0.3191 -0.00000
358 0.4320 -0.00000
359 0.4521 -0.00000
360 0.4544 -0.00000
361 0.5516 -0.00000
362 0.5935 -0.00000
363 0.6294 -0.00000
364 0.6405 -0.00000
365 0.7177 -0.00000
366 1.2072 0.00000
367 1.2805 0.00000
368 1.3862 0.00000
369 1.3936 0.00000
370 1.4714 0.00000
371 1.5564 0.00000
372 1.6590 0.00000
373 1.7038 0.00000
374 1.7601 0.00000
375 1.7622 0.00000
376 1.8476 0.00000
377 1.9626 0.00000
378 2.0825 0.00000
379 2.0872 0.00000
380 2.2639 0.00000
381 2.2688 0.00000
382 2.7203 0.00000
383 2.7563 0.00000
384 2.7666 0.00000
385 2.8020 0.00000
386 2.9533 0.00000
387 3.0441 0.00000
388 3.3062 0.00000
389 3.3074 0.00000
390 3.3378 0.00000
391 3.3522 0.00000
392 3.7442 0.00000
393 3.7835 0.00000
394 3.9117 0.00000
395 3.9417 0.00000
396 4.0170 0.00000
397 4.0779 0.00000
398 4.1157 0.00000
399 4.2284 0.00000
400 4.2452 0.00000
401 4.7257 0.00000
402 5.0336 0.00000
403 5.0386 0.00000
404 5.0435 0.00000
405 5.1144 0.00000
406 5.1942 0.00000
407 5.2481 0.00000
408 5.3477 0.00000
409 5.3974 0.00000
410 5.4344 0.00000
411 5.4471 0.00000
412 5.5133 0.00000
413 5.5851 0.00000
414 5.7069 0.00000
415 5.7247 0.00000
416 5.7666 0.00000
417 5.8323 0.00000
418 5.9020 0.00000
419 5.9432 0.00000
420 5.9607 0.00000
421 5.9696 0.00000
422 5.9774 0.00000
423 5.9870 0.00000
424 6.0008 0.00000
425 6.0490 0.00000
426 6.0669 0.00000
427 6.1194 0.00000
428 6.2177 0.00000
429 6.3326 0.00000
430 6.4515 0.00000
431 6.4751 0.00000
432 6.5256 0.00000
433 6.5838 0.00000
434 6.6503 0.00000
435 6.7081 0.00000
436 6.7402 0.00000
437 6.7660 0.00000
438 6.7865 0.00000
439 6.8090 0.00000
440 6.8482 0.00000
441 6.8879 0.00000
442 6.9237 0.00000
443 6.9343 0.00000
444 6.9648 0.00000
445 7.0030 0.00000
446 7.0975 0.00000
447 7.1960 0.00000
448 7.2484 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.0930 1.00000
2 -21.9777 1.00000
3 -21.3622 1.00000
4 -20.6580 1.00000
5 -10.3945 1.00000
6 -9.5921 1.00000
7 -9.5737 1.00000
8 -9.2555 1.00000
9 -8.8985 1.00000
10 -8.2881 1.00000
11 -8.2871 1.00000
12 -8.2262 1.00000
13 -7.5920 1.00000
14 -7.3983 1.00000
15 -7.3973 1.00000
16 -7.2752 1.00000
17 -7.2122 1.00000
18 -7.0933 1.00000
19 -7.0711 1.00000
20 -7.0645 1.00000
21 -7.0578 1.00000
22 -7.0404 1.00000
23 -6.8854 1.00000
24 -6.8784 1.00000
25 -6.8256 1.00000
26 -6.7241 1.00000
27 -6.7224 1.00000
28 -6.6908 1.00000
29 -6.6590 1.00000
30 -6.6551 1.00000
31 -6.5833 1.00000
32 -6.5558 1.00000
33 -6.5369 1.00000
34 -6.5080 1.00000
35 -6.4401 1.00000
36 -6.4364 1.00000
37 -6.4306 1.00000
38 -6.4168 1.00000
39 -6.3517 1.00000
40 -6.3308 1.00000
41 -6.3214 1.00000
42 -6.3150 1.00000
43 -6.2959 1.00000
44 -6.2909 1.00000
45 -6.1868 1.00000
46 -6.1859 1.00000
47 -6.1688 1.00000
48 -6.1320 1.00000
49 -6.0850 1.00000
50 -6.0802 1.00000
51 -6.0090 1.00000
52 -6.0065 1.00000
53 -5.9926 1.00000
54 -5.9831 1.00000
55 -5.9668 1.00000
56 -5.9644 1.00000
57 -5.9427 1.00000
58 -5.9385 1.00000
59 -5.9307 1.00000
60 -5.9202 1.00000
61 -5.9174 1.00000
62 -5.9089 1.00000
63 -5.9027 1.00000
64 -5.9000 1.00000
65 -5.8326 1.00000
66 -5.8297 1.00000
67 -5.7653 1.00000
68 -5.7483 1.00000
69 -5.7197 1.00000
70 -5.6908 1.00000
71 -5.6578 1.00000
72 -5.6146 1.00000
73 -5.5778 1.00000
74 -5.5668 1.00000
75 -5.5635 1.00000
76 -5.5016 1.00000
77 -5.4941 1.00000
78 -5.4901 1.00000
79 -5.3740 1.00000
80 -5.3716 1.00000
81 -5.2638 1.00000
82 -5.2577 1.00000
83 -5.2002 1.00000
84 -5.1950 1.00000
85 -5.1562 1.00000
86 -5.1447 1.00000
87 -5.1330 1.00000
88 -5.0532 1.00000
89 -5.0453 1.00000
90 -5.0296 1.00000
91 -5.0199 1.00000
92 -4.9848 1.00000
93 -4.9731 1.00000
94 -4.9568 1.00000
95 -4.9495 1.00000
96 -4.9158 1.00000
97 -4.8748 1.00000
98 -4.8514 1.00000
99 -4.8198 1.00000
100 -4.7933 1.00000
101 -4.7545 1.00000
102 -4.7460 1.00000
103 -4.7385 1.00000
104 -4.7150 1.00000
105 -4.7106 1.00000
106 -4.6827 1.00000
107 -4.6688 1.00000
108 -4.6299 1.00000
109 -4.5972 1.00000
110 -4.5829 1.00000
111 -4.5639 1.00000
112 -4.5584 1.00000
113 -4.5297 1.00000
114 -4.5115 1.00000
115 -4.4766 1.00000
116 -4.4606 1.00000
117 -4.4161 1.00000
118 -4.3530 1.00000
119 -4.3368 1.00000
120 -4.3313 1.00000
121 -4.3031 1.00000
122 -4.2848 1.00000
123 -4.2352 1.00000
124 -4.2122 1.00000
125 -4.1847 1.00000
126 -4.1423 1.00000
127 -4.1306 1.00000
128 -4.1276 1.00000
129 -4.1166 1.00000
130 -4.0953 1.00000
131 -4.0846 1.00000
132 -4.0360 1.00000
133 -4.0273 1.00000
134 -4.0225 1.00000
135 -4.0124 1.00000
136 -4.0014 1.00000
137 -3.9685 1.00000
138 -3.9569 1.00000
139 -3.9528 1.00000
140 -3.9258 1.00000
141 -3.9178 1.00000
142 -3.9014 1.00000
143 -3.8961 1.00000
144 -3.8607 1.00000
145 -3.8509 1.00000
146 -3.8227 1.00000
147 -3.7444 1.00000
148 -3.7323 1.00000
149 -3.7276 1.00000
150 -3.7159 1.00000
151 -3.7072 1.00000
152 -3.7040 1.00000
153 -3.6857 1.00000
154 -3.6437 1.00000
155 -3.6346 1.00000
156 -3.6192 1.00000
157 -3.6039 1.00000
158 -3.5959 1.00000
159 -3.5883 1.00000
160 -3.5682 1.00000
161 -3.5474 1.00000
162 -3.5296 1.00000
163 -3.5236 1.00000
164 -3.5178 1.00000
165 -3.5041 1.00000
166 -3.5015 1.00000
167 -3.4931 1.00000
168 -3.4730 1.00000
169 -3.4572 1.00000
170 -3.4523 1.00000
171 -3.4071 1.00000
172 -3.4028 1.00000
173 -3.3848 1.00000
174 -3.3678 1.00000
175 -3.3604 1.00000
176 -3.3529 1.00000
177 -3.3445 1.00000
178 -3.3342 1.00000
179 -3.3178 1.00000
180 -3.3098 1.00000
181 -3.3060 1.00000
182 -3.2599 1.00000
183 -3.2502 1.00000
184 -3.2330 1.00000
185 -3.2119 1.00000
186 -3.2014 1.00000
187 -3.1913 1.00000
188 -3.1772 1.00000
189 -3.1713 1.00000
190 -3.1642 1.00000
191 -3.1573 1.00000
192 -3.1464 1.00000
193 -3.1405 1.00000
194 -3.1231 1.00000
195 -3.1181 1.00000
196 -3.1119 1.00000
197 -3.1004 1.00000
198 -3.0796 1.00000
199 -3.0524 1.00000
200 -3.0194 1.00000
201 -2.9615 1.00000
202 -2.9583 1.00000
203 -2.9381 1.00000
204 -2.8787 1.00000
205 -2.8711 1.00000
206 -2.8553 1.00000
207 -2.8426 1.00000
208 -2.8354 1.00000
209 -2.8198 1.00000
210 -2.7516 1.00000
211 -2.7360 1.00000
212 -2.7299 1.00000
213 -2.7262 1.00000
214 -2.7119 1.00000
215 -2.5862 1.00000
216 -2.5787 1.00000
217 -2.5657 1.00000
218 -2.5621 1.00000
219 -2.5491 1.00000
220 -2.5153 1.00000
221 -2.4304 1.00000
222 -2.4100 1.00000
223 -2.4009 1.00000
224 -2.3963 1.00000
225 -2.3919 1.00000
226 -2.3859 1.00000
227 -2.3842 1.00000
228 -2.3780 1.00000
229 -2.3756 1.00000
230 -2.3622 1.00000
231 -2.3480 1.00000
232 -2.3398 1.00000
233 -2.3176 1.00000
234 -2.2918 1.00000
235 -2.2904 1.00000
236 -2.2742 1.00000
237 -2.2655 1.00000
238 -2.1967 1.00000
239 -2.1930 1.00000
240 -2.1787 1.00000
241 -2.1744 1.00000
242 -2.1342 1.00000
243 -2.1196 1.00000
244 -2.1107 1.00000
245 -2.0455 1.00000
246 -2.0113 1.00000
247 -1.9851 1.00000
248 -1.9786 1.00000
249 -1.9410 1.00000
250 -1.9307 1.00000
251 -1.9219 1.00000
252 -1.9130 1.00000
253 -1.8320 1.00000
254 -1.8236 1.00000
255 -1.8029 1.00000
256 -1.7968 1.00000
257 -1.7296 1.00000
258 -1.7220 1.00000
259 -1.6496 1.00000
260 -1.6269 1.00000
261 -1.6228 1.00000
262 -1.6018 1.00000
263 -1.5953 1.00000
264 -1.5819 1.00000
265 -1.5785 1.00000
266 -1.5406 1.00000
267 -1.5296 1.00000
268 -1.4480 1.00000
269 -1.4395 1.00000
270 -1.4210 1.00000
271 -1.4146 1.00000
272 -1.4087 1.00000
273 -1.3934 1.00000
274 -1.3602 1.00000
275 -1.3541 1.00000
276 -1.3389 1.00000
277 -1.3272 1.00000
278 -1.3213 1.00000
279 -1.3188 1.00000
280 -1.3125 1.00000
281 -1.2879 1.00000
282 -1.2827 1.00000
283 -1.2741 1.00000
284 -1.2499 1.00000
285 -1.2257 1.00000
286 -1.2165 1.00000
287 -1.2014 1.00000
288 -1.1741 1.00000
289 -1.1603 1.00000
290 -1.1224 1.00000
291 -1.1191 1.00000
292 -1.0741 1.00000
293 -1.0627 1.00000
294 -1.0571 1.00000
295 -1.0549 1.00000
296 -1.0393 1.00000
297 -1.0139 1.00000
298 -0.9037 1.00000
299 -0.8922 1.00000
300 -0.8763 1.00000
301 -0.8486 1.00000
302 -0.8393 1.00000
303 -0.8346 1.00000
304 -0.8011 1.00000
305 -0.7887 1.00000
306 -0.7741 1.00000
307 -0.7321 1.00000
308 -0.7211 1.00000
309 -0.7030 1.00000
310 -0.6645 1.00000
311 -0.6540 1.00000
312 -0.6506 1.00000
313 -0.6394 1.00000
314 -0.6033 1.00000
315 -0.5887 1.00000
316 -0.5879 1.00000
317 -0.5411 1.00000
318 -0.5368 1.00000
319 -0.5315 1.00000
320 -0.5116 1.00000
321 -0.4757 1.00000
322 -0.4708 1.00000
323 -0.4384 1.00000
324 -0.4284 1.00000
325 -0.4170 1.00000
326 -0.4098 1.00000
327 -0.4010 1.00000
328 -0.3891 1.00001
329 -0.3864 1.00002
330 -0.3564 1.00054
331 -0.3529 1.00076
332 -0.3444 1.00161
333 -0.3418 1.00201
334 -0.3321 1.00433
335 -0.3229 1.00816
336 -0.2890 1.03436
337 -0.2389 0.75168
338 -0.2153 0.36749
339 -0.2079 0.25308
340 -0.1971 0.11760
341 -0.1587 -0.03484
342 -0.1496 -0.02885
343 -0.1413 -0.02133
344 -0.1400 -0.02013
345 -0.1347 -0.01556
346 -0.1309 -0.01270
347 -0.1097 -0.00304
348 -0.1058 -0.00222
349 0.0271 -0.00000
350 0.0456 -0.00000
351 0.0492 -0.00000
352 0.0772 -0.00000
353 0.0885 -0.00000
354 0.1071 -0.00000
355 0.1195 -0.00000
356 0.1226 -0.00000
357 0.3110 -0.00000
358 0.4365 -0.00000
359 0.4536 -0.00000
360 0.4540 -0.00000
361 0.5600 -0.00000
362 0.5821 -0.00000
363 0.6319 -0.00000
364 0.6368 -0.00000
365 0.7070 -0.00000
366 1.2061 0.00000
367 1.2811 0.00000
368 1.3904 0.00000
369 1.3946 0.00000
370 1.4490 0.00000
371 1.5684 0.00000
372 1.6699 0.00000
373 1.7069 0.00000
374 1.7582 0.00000
375 1.7627 0.00000
376 1.8659 0.00000
377 1.9431 0.00000
378 2.0791 0.00000
379 2.0874 0.00000
380 2.2619 0.00000
381 2.2695 0.00000
382 2.7298 0.00000
383 2.7508 0.00000
384 2.7673 0.00000
385 2.7943 0.00000
386 2.9359 0.00000
387 3.0782 0.00000
388 3.3048 0.00000
389 3.3092 0.00000
390 3.3245 0.00000
391 3.3581 0.00000
392 3.7573 0.00000
393 3.7975 0.00000
394 3.8841 0.00000
395 3.9272 0.00000
396 4.0374 0.00000
397 4.0730 0.00000
398 4.0940 0.00000
399 4.2315 0.00000
400 4.2515 0.00000
401 4.7289 0.00000
402 5.0026 0.00000
403 5.0372 0.00000
404 5.0441 0.00000
405 5.1470 0.00000
406 5.2192 0.00000
407 5.2604 0.00000
408 5.3452 0.00000
409 5.3940 0.00000
410 5.4166 0.00000
411 5.4657 0.00000
412 5.4791 0.00000
413 5.5702 0.00000
414 5.6836 0.00000
415 5.7500 0.00000
416 5.7770 0.00000
417 5.8508 0.00000
418 5.8863 0.00000
419 5.9168 0.00000
420 5.9543 0.00000
421 5.9721 0.00000
422 5.9781 0.00000
423 5.9887 0.00000
424 5.9957 0.00000
425 6.0119 0.00000
426 6.0992 0.00000
427 6.1369 0.00000
428 6.2060 0.00000
429 6.3146 0.00000
430 6.4368 0.00000
431 6.4680 0.00000
432 6.5666 0.00000
433 6.6315 0.00000
434 6.6548 0.00000
435 6.6998 0.00000
436 6.7165 0.00000
437 6.7659 0.00000
438 6.7888 0.00000
439 6.8077 0.00000
440 6.8498 0.00000
441 6.8972 0.00000
442 6.9163 0.00000
443 6.9363 0.00000
444 6.9727 0.00000
445 7.0985 0.00000
446 7.1739 0.00000
447 7.2205 0.00000
448 7.2733 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.0930 1.00000
2 -21.9778 1.00000
3 -21.3622 1.00000
4 -20.6580 1.00000
5 -10.3945 1.00000
6 -9.5874 1.00000
7 -9.2570 1.00000
8 -9.1200 1.00000
9 -9.1110 1.00000
10 -9.1079 1.00000
11 -7.7967 1.00000
12 -7.7777 1.00000
13 -7.7715 1.00000
14 -7.4204 1.00000
15 -7.4169 1.00000
16 -7.4082 1.00000
17 -7.1856 1.00000
18 -6.9543 1.00000
19 -6.9462 1.00000
20 -6.9399 1.00000
21 -6.9375 1.00000
22 -6.9363 1.00000
23 -6.9268 1.00000
24 -6.6722 1.00000
25 -6.6673 1.00000
26 -6.6518 1.00000
27 -6.6486 1.00000
28 -6.6447 1.00000
29 -6.6394 1.00000
30 -6.6083 1.00000
31 -6.5828 1.00000
32 -6.5792 1.00000
33 -6.5753 1.00000
34 -6.5727 1.00000
35 -6.5651 1.00000
36 -6.5375 1.00000
37 -6.4407 1.00000
38 -6.4378 1.00000
39 -6.4319 1.00000
40 -6.4280 1.00000
41 -6.4221 1.00000
42 -6.4185 1.00000
43 -6.4140 1.00000
44 -6.3796 1.00000
45 -6.3742 1.00000
46 -6.3709 1.00000
47 -6.3305 1.00000
48 -6.1385 1.00000
49 -6.1351 1.00000
50 -6.1314 1.00000
51 -6.1278 1.00000
52 -6.1264 1.00000
53 -6.1209 1.00000
54 -6.0161 1.00000
55 -6.0067 1.00000
56 -5.9990 1.00000
57 -5.9685 1.00000
58 -5.9431 1.00000
59 -5.9387 1.00000
60 -5.9355 1.00000
61 -5.9346 1.00000
62 -5.9312 1.00000
63 -5.7095 1.00000
64 -5.6516 1.00000
65 -5.6502 1.00000
66 -5.6409 1.00000
67 -5.6371 1.00000
68 -5.6349 1.00000
69 -5.6329 1.00000
70 -5.6308 1.00000
71 -5.6259 1.00000
72 -5.6085 1.00000
73 -5.5933 1.00000
74 -5.5880 1.00000
75 -5.5341 1.00000
76 -5.5017 1.00000
77 -5.4992 1.00000
78 -5.4897 1.00000
79 -5.4855 1.00000
80 -5.4810 1.00000
81 -5.4761 1.00000
82 -5.3750 1.00000
83 -5.3683 1.00000
84 -5.3511 1.00000
85 -5.1630 1.00000
86 -5.1440 1.00000
87 -5.1356 1.00000
88 -5.0474 1.00000
89 -5.0226 1.00000
90 -5.0205 1.00000
91 -5.0174 1.00000
92 -5.0132 1.00000
93 -5.0089 1.00000
94 -4.9988 1.00000
95 -4.9895 1.00000
96 -4.9873 1.00000
97 -4.9823 1.00000
98 -4.9786 1.00000
99 -4.8757 1.00000
100 -4.8663 1.00000
101 -4.8649 1.00000
102 -4.7773 1.00000
103 -4.7439 1.00000
104 -4.6837 1.00000
105 -4.6789 1.00000
106 -4.6709 1.00000
107 -4.6607 1.00000
108 -4.6560 1.00000
109 -4.6522 1.00000
110 -4.6099 1.00000
111 -4.5183 1.00000
112 -4.5153 1.00000
113 -4.4941 1.00000
114 -4.4024 1.00000
115 -4.3992 1.00000
116 -4.3670 1.00000
117 -4.3203 1.00000
118 -4.2996 1.00000
119 -4.2935 1.00000
120 -4.2897 1.00000
121 -4.2875 1.00000
122 -4.2848 1.00000
123 -4.2824 1.00000
124 -4.2789 1.00000
125 -4.2734 1.00000
126 -4.2699 1.00000
127 -4.2664 1.00000
128 -4.2444 1.00000
129 -4.1815 1.00000
130 -4.0197 1.00000
131 -3.9987 1.00000
132 -3.9927 1.00000
133 -3.9707 1.00000
134 -3.9671 1.00000
135 -3.9604 1.00000
136 -3.9567 1.00000
137 -3.9404 1.00000
138 -3.9257 1.00000
139 -3.9030 1.00000
140 -3.8964 1.00000
141 -3.8243 1.00000
142 -3.8208 1.00000
143 -3.8179 1.00000
144 -3.8120 1.00000
145 -3.8050 1.00000
146 -3.8038 1.00000
147 -3.7275 1.00000
148 -3.7224 1.00000
149 -3.7161 1.00000
150 -3.7131 1.00000
151 -3.7100 1.00000
152 -3.7076 1.00000
153 -3.7039 1.00000
154 -3.6840 1.00000
155 -3.6791 1.00000
156 -3.6526 1.00000
157 -3.6497 1.00000
158 -3.6353 1.00000
159 -3.6316 1.00000
160 -3.6195 1.00000
161 -3.6078 1.00000
162 -3.5946 1.00000
163 -3.5745 1.00000
164 -3.5635 1.00000
165 -3.5341 1.00000
166 -3.5072 1.00000
167 -3.4929 1.00000
168 -3.4611 1.00000
169 -3.4355 1.00000
170 -3.4298 1.00000
171 -3.4238 1.00000
172 -3.4176 1.00000
173 -3.4146 1.00000
174 -3.4116 1.00000
175 -3.4056 1.00000
176 -3.4018 1.00000
177 -3.3892 1.00000
178 -3.3799 1.00000
179 -3.3763 1.00000
180 -3.3656 1.00000
181 -3.3346 1.00000
182 -3.3315 1.00000
183 -3.3228 1.00000
184 -3.2853 1.00000
185 -3.2795 1.00000
186 -3.2684 1.00000
187 -3.2506 1.00000
188 -3.2463 1.00000
189 -3.2337 1.00000
190 -3.1997 1.00000
191 -3.1800 1.00000
192 -3.1246 1.00000
193 -3.1073 1.00000
194 -3.1026 1.00000
195 -3.0966 1.00000
196 -3.0870 1.00000
197 -3.0212 1.00000
198 -2.9911 1.00000
199 -2.9872 1.00000
200 -2.9824 1.00000
201 -2.9794 1.00000
202 -2.9717 1.00000
203 -2.9514 1.00000
204 -2.9182 1.00000
205 -2.9095 1.00000
206 -2.8784 1.00000
207 -2.8343 1.00000
208 -2.8073 1.00000
209 -2.7998 1.00000
210 -2.7110 1.00000
211 -2.6912 1.00000
212 -2.6847 1.00000
213 -2.4428 1.00000
214 -2.4357 1.00000
215 -2.4253 1.00000
216 -2.3914 1.00000
217 -2.3636 1.00000
218 -2.3550 1.00000
219 -2.3478 1.00000
220 -2.3438 1.00000
221 -2.3408 1.00000
222 -2.3350 1.00000
223 -2.3171 1.00000
224 -2.3064 1.00000
225 -2.3009 1.00000
226 -2.2647 1.00000
227 -2.2506 1.00000
228 -2.2397 1.00000
229 -2.2276 1.00000
230 -2.2157 1.00000
231 -2.2048 1.00000
232 -2.1959 1.00000
233 -2.1911 1.00000
234 -2.1875 1.00000
235 -2.1772 1.00000
236 -2.1705 1.00000
237 -2.1584 1.00000
238 -2.1501 1.00000
239 -2.0844 1.00000
240 -2.0759 1.00000
241 -2.0686 1.00000
242 -2.0646 1.00000
243 -2.0589 1.00000
244 -2.0524 1.00000
245 -2.0360 1.00000
246 -2.0277 1.00000
247 -1.9641 1.00000
248 -1.9395 1.00000
249 -1.9312 1.00000
250 -1.9265 1.00000
251 -1.9218 1.00000
252 -1.9164 1.00000
253 -1.9012 1.00000
254 -1.8943 1.00000
255 -1.8837 1.00000
256 -1.8733 1.00000
257 -1.8663 1.00000
258 -1.8456 1.00000
259 -1.8249 1.00000
260 -1.8186 1.00000
261 -1.8144 1.00000
262 -1.6059 1.00000
263 -1.5836 1.00000
264 -1.5615 1.00000
265 -1.4857 1.00000
266 -1.4794 1.00000
267 -1.4753 1.00000
268 -1.4312 1.00000
269 -1.4225 1.00000
270 -1.4174 1.00000
271 -1.4140 1.00000
272 -1.4102 1.00000
273 -1.3904 1.00000
274 -1.3227 1.00000
275 -1.3177 1.00000
276 -1.2978 1.00000
277 -1.2201 1.00000
278 -1.2105 1.00000
279 -1.2076 1.00000
280 -1.2013 1.00000
281 -1.1980 1.00000
282 -1.1936 1.00000
283 -1.1833 1.00000
284 -1.1728 1.00000
285 -1.1538 1.00000
286 -1.0948 1.00000
287 -1.0738 1.00000
288 -1.0608 1.00000
289 -1.0501 1.00000
290 -1.0485 1.00000
291 -1.0427 1.00000
292 -1.0383 1.00000
293 -1.0347 1.00000
294 -1.0292 1.00000
295 -1.0277 1.00000
296 -1.0207 1.00000
297 -1.0044 1.00000
298 -0.9970 1.00000
299 -0.9922 1.00000
300 -0.9848 1.00000
301 -0.9447 1.00000
302 -0.9247 1.00000
303 -0.8957 1.00000
304 -0.8306 1.00000
305 -0.7590 1.00000
306 -0.7505 1.00000
307 -0.7428 1.00000
308 -0.7338 1.00000
309 -0.7301 1.00000
310 -0.6932 1.00000
311 -0.6385 1.00000
312 -0.6329 1.00000
313 -0.6240 1.00000
314 -0.5678 1.00000
315 -0.5596 1.00000
316 -0.5546 1.00000
317 -0.5516 1.00000
318 -0.5436 1.00000
319 -0.5326 1.00000
320 -0.5233 1.00000
321 -0.5190 1.00000
322 -0.4983 1.00000
323 -0.4646 1.00000
324 -0.4582 1.00000
325 -0.4552 1.00000
326 -0.4506 1.00000
327 -0.4442 1.00000
328 -0.4297 1.00000
329 -0.4160 1.00000
330 -0.4090 1.00000
331 -0.4017 1.00000
332 -0.3963 1.00001
333 -0.3930 1.00001
334 -0.3905 1.00001
335 -0.3868 1.00002
336 -0.3852 1.00002
337 -0.3797 1.00004
338 -0.3736 1.00009
339 -0.3707 1.00012
340 -0.3557 1.00058
341 -0.3520 1.00082
342 -0.3372 1.00293
343 -0.2435 0.81414
344 -0.1148 -0.00446
345 -0.1118 -0.00358
346 -0.1040 -0.00190
347 -0.1005 -0.00141
348 -0.0982 -0.00115
349 -0.0798 -0.00019
350 -0.0569 -0.00001
351 -0.0520 -0.00001
352 -0.0330 -0.00000
353 0.2208 -0.00000
354 0.2252 -0.00000
355 0.2373 -0.00000
356 0.2419 -0.00000
357 0.2434 -0.00000
358 0.2493 -0.00000
359 0.4481 -0.00000
360 0.4576 -0.00000
361 0.4632 -0.00000
362 0.4700 -0.00000
363 0.4736 -0.00000
364 0.4747 -0.00000
365 0.5663 -0.00000
366 0.5969 -0.00000
367 0.6394 -0.00000
368 0.9766 -0.00000
369 0.9890 -0.00000
370 1.0919 -0.00000
371 1.2415 0.00000
372 1.4806 0.00000
373 1.5006 0.00000
374 1.5075 0.00000
375 1.5114 0.00000
376 1.5606 0.00000
377 1.6413 0.00000
378 2.4950 0.00000
379 2.5338 0.00000
380 2.5796 0.00000
381 2.6548 0.00000
382 2.6919 0.00000
383 2.8096 0.00000
384 3.0761 0.00000
385 3.0808 0.00000
386 3.0824 0.00000
387 3.5458 0.00000
388 3.5539 0.00000
389 3.5600 0.00000
390 3.7334 0.00000
391 3.7657 0.00000
392 3.7759 0.00000
393 3.7981 0.00000
394 3.8112 0.00000
395 3.9197 0.00000
396 4.0105 0.00000
397 4.0206 0.00000
398 4.0312 0.00000
399 4.4209 0.00000
400 4.4271 0.00000
401 4.4331 0.00000
402 4.6792 0.00000
403 4.7231 0.00000
404 4.7303 0.00000
405 4.8169 0.00000
406 4.9283 0.00000
407 5.0324 0.00000
408 5.2045 0.00000
409 5.3257 0.00000
410 5.3722 0.00000
411 5.4936 0.00000
412 5.5262 0.00000
413 5.6973 0.00000
414 5.7278 0.00000
415 5.7771 0.00000
416 5.8220 0.00000
417 5.8591 0.00000
418 5.8872 0.00000
419 5.9279 0.00000
420 5.9733 0.00000
421 6.0006 0.00000
422 6.0413 0.00000
423 6.1113 0.00000
424 6.1427 0.00000
425 6.1983 0.00000
426 6.2689 0.00000
427 6.3298 0.00000
428 6.3907 0.00000
429 6.4236 0.00000
430 6.4367 0.00000
431 6.4769 0.00000
432 6.5313 0.00000
433 6.5607 0.00000
434 6.5937 0.00000
435 6.6130 0.00000
436 6.6225 0.00000
437 6.6756 0.00000
438 6.7544 0.00000
439 6.8624 0.00000
440 6.9359 0.00000
441 6.9659 0.00000
442 7.0510 0.00000
443 7.2545 0.00000
444 7.3113 0.00000
445 7.3647 0.00000
446 7.4001 0.00000
447 7.4288 0.00000
448 7.5288 0.00000
Fermi energy: -0.2232263092
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0931 1.00000
2 -21.9779 1.00000
3 -21.3622 1.00000
4 -20.6579 1.00000
5 -10.3946 1.00000
6 -9.8223 1.00000
7 -9.5869 1.00000
8 -9.2555 1.00000
9 -8.4662 1.00000
10 -7.9908 1.00000
11 -7.9861 1.00000
12 -7.9832 1.00000
13 -7.9809 1.00000
14 -7.9760 1.00000
15 -7.9737 1.00000
16 -7.3681 1.00000
17 -7.3023 1.00000
18 -7.1908 1.00000
19 -7.0554 1.00000
20 -7.0504 1.00000
21 -7.0484 1.00000
22 -6.9204 1.00000
23 -6.9095 1.00000
24 -6.9076 1.00000
25 -6.9065 1.00000
26 -6.8964 1.00000
27 -6.8923 1.00000
28 -6.8900 1.00000
29 -6.8874 1.00000
30 -6.8859 1.00000
31 -6.5456 1.00000
32 -6.4486 1.00000
33 -6.4450 1.00000
34 -6.4374 1.00000
35 -6.4168 1.00000
36 -6.3435 1.00000
37 -6.1618 1.00000
38 -6.1503 1.00000
39 -6.1490 1.00000
40 -6.1456 1.00000
41 -6.1438 1.00000
42 -6.1419 1.00000
43 -6.1387 1.00000
44 -6.1384 1.00000
45 -6.1363 1.00000
46 -6.1338 1.00000
47 -6.1311 1.00000
48 -6.1298 1.00000
49 -6.1290 1.00000
50 -6.1277 1.00000
51 -6.1265 1.00000
52 -6.0502 1.00000
53 -6.0443 1.00000
54 -6.0440 1.00000
55 -5.9896 1.00000
56 -5.9872 1.00000
57 -5.9780 1.00000
58 -5.9732 1.00000
59 -5.9723 1.00000
60 -5.9683 1.00000
61 -5.8354 1.00000
62 -5.7959 1.00000
63 -5.7889 1.00000
64 -5.7865 1.00000
65 -5.7807 1.00000
66 -5.7797 1.00000
67 -5.6820 1.00000
68 -5.6615 1.00000
69 -5.6569 1.00000
70 -5.6548 1.00000
71 -5.6519 1.00000
72 -5.6507 1.00000
73 -5.5877 1.00000
74 -5.3145 1.00000
75 -5.3092 1.00000
76 -5.3081 1.00000
77 -5.3052 1.00000
78 -5.3039 1.00000
79 -5.3010 1.00000
80 -5.2295 1.00000
81 -5.2164 1.00000
82 -5.2131 1.00000
83 -5.1707 1.00000
84 -5.1481 1.00000
85 -5.1466 1.00000
86 -5.1446 1.00000
87 -5.1406 1.00000
88 -5.1178 1.00000
89 -5.1112 1.00000
90 -5.1110 1.00000
91 -5.1065 1.00000
92 -5.1050 1.00000
93 -5.0986 1.00000
94 -5.0947 1.00000
95 -4.8249 1.00000
96 -4.7230 1.00000
97 -4.7017 1.00000
98 -4.6988 1.00000
99 -4.6923 1.00000
100 -4.6873 1.00000
101 -4.6700 1.00000
102 -4.6491 1.00000
103 -4.6475 1.00000
104 -4.6461 1.00000
105 -4.6424 1.00000
106 -4.6394 1.00000
107 -4.6343 1.00000
108 -4.6318 1.00000
109 -4.6307 1.00000
110 -4.6284 1.00000
111 -4.6225 1.00000
112 -4.6148 1.00000
113 -4.5659 1.00000
114 -4.5116 1.00000
115 -4.5037 1.00000
116 -4.5018 1.00000
117 -4.4961 1.00000
118 -4.4946 1.00000
119 -4.4254 1.00000
120 -4.2814 1.00000
121 -4.2257 1.00000
122 -4.2213 1.00000
123 -4.2162 1.00000
124 -4.2114 1.00000
125 -4.2043 1.00000
126 -4.2025 1.00000
127 -4.1983 1.00000
128 -4.1946 1.00000
129 -4.1464 1.00000
130 -4.1274 1.00000
131 -4.1238 1.00000
132 -4.1130 1.00000
133 -4.0801 1.00000
134 -4.0618 1.00000
135 -4.0548 1.00000
136 -4.0486 1.00000
137 -4.0442 1.00000
138 -4.0413 1.00000
139 -3.9988 1.00000
140 -3.9223 1.00000
141 -3.9133 1.00000
142 -3.9064 1.00000
143 -3.9055 1.00000
144 -3.9022 1.00000
145 -3.8883 1.00000
146 -3.8855 1.00000
147 -3.8841 1.00000
148 -3.8750 1.00000
149 -3.7752 1.00000
150 -3.7740 1.00000
151 -3.6824 1.00000
152 -3.6762 1.00000
153 -3.6737 1.00000
154 -3.6717 1.00000
155 -3.6670 1.00000
156 -3.6561 1.00000
157 -3.5874 1.00000
158 -3.5811 1.00000
159 -3.5746 1.00000
160 -3.5690 1.00000
161 -3.4399 1.00000
162 -3.4265 1.00000
163 -3.4244 1.00000
164 -3.4211 1.00000
165 -3.4203 1.00000
166 -3.4094 1.00000
167 -3.3518 1.00000
168 -3.3412 1.00000
169 -3.3242 1.00000
170 -3.3223 1.00000
171 -3.3133 1.00000
172 -3.3072 1.00000
173 -3.3042 1.00000
174 -3.3009 1.00000
175 -3.2637 1.00000
176 -3.2523 1.00000
177 -3.2444 1.00000
178 -3.2356 1.00000
179 -3.2301 1.00000
180 -3.2278 1.00000
181 -3.2270 1.00000
182 -3.2238 1.00000
183 -3.2231 1.00000
184 -3.2195 1.00000
185 -3.2176 1.00000
186 -3.2170 1.00000
187 -3.2128 1.00000
188 -3.2081 1.00000
189 -3.2052 1.00000
190 -3.2026 1.00000
191 -3.1989 1.00000
192 -3.1930 1.00000
193 -3.1902 1.00000
194 -3.1795 1.00000
195 -3.0943 1.00000
196 -3.0912 1.00000
197 -3.0873 1.00000
198 -3.0830 1.00000
199 -3.0802 1.00000
200 -3.0749 1.00000
201 -3.0433 1.00000
202 -3.0327 1.00000
203 -3.0275 1.00000
204 -3.0213 1.00000
205 -3.0107 1.00000
206 -3.0021 1.00000
207 -2.9897 1.00000
208 -2.9637 1.00000
209 -2.9295 1.00000
210 -2.9284 1.00000
211 -2.9161 1.00000
212 -2.9058 1.00000
213 -2.9002 1.00000
214 -2.8898 1.00000
215 -2.8883 1.00000
216 -2.8796 1.00000
217 -2.7902 1.00000
218 -2.5206 1.00000
219 -2.5167 1.00000
220 -2.5149 1.00000
221 -2.5105 1.00000
222 -2.5054 1.00000
223 -2.5021 1.00000
224 -2.4551 1.00000
225 -2.4526 1.00000
226 -2.4515 1.00000
227 -2.4471 1.00000
228 -2.4455 1.00000
229 -2.4443 1.00000
230 -2.3968 1.00000
231 -2.3945 1.00000
232 -2.3895 1.00000
233 -2.3869 1.00000
234 -2.3335 1.00000
235 -2.3174 1.00000
236 -2.3078 1.00000
237 -2.2507 1.00000
238 -2.2483 1.00000
239 -2.2450 1.00000
240 -2.2387 1.00000
241 -2.2372 1.00000
242 -2.2245 1.00000
243 -2.1637 1.00000
244 -2.1614 1.00000
245 -2.1576 1.00000
246 -2.1539 1.00000
247 -2.1233 1.00000
248 -2.0551 1.00000
249 -1.8811 1.00000
250 -1.8719 1.00000
251 -1.8692 1.00000
252 -1.8505 1.00000
253 -1.8488 1.00000
254 -1.8458 1.00000
255 -1.8049 1.00000
256 -1.7988 1.00000
257 -1.7978 1.00000
258 -1.7812 1.00000
259 -1.7758 1.00000
260 -1.7728 1.00000
261 -1.7693 1.00000
262 -1.7640 1.00000
263 -1.7412 1.00000
264 -1.7400 1.00000
265 -1.7363 1.00000
266 -1.7348 1.00000
267 -1.7304 1.00000
268 -1.7233 1.00000
269 -1.5792 1.00000
270 -1.5727 1.00000
271 -1.5704 1.00000
272 -1.5554 1.00000
273 -1.5479 1.00000
274 -1.5436 1.00000
275 -1.5157 1.00000
276 -1.5111 1.00000
277 -1.4967 1.00000
278 -1.4909 1.00000
279 -1.4809 1.00000
280 -1.4630 1.00000
281 -1.4477 1.00000
282 -1.4404 1.00000
283 -1.4378 1.00000
284 -1.4333 1.00000
285 -1.4146 1.00000
286 -1.4085 1.00000
287 -1.4023 1.00000
288 -1.2990 1.00000
289 -1.2923 1.00000
290 -1.2835 1.00000
291 -1.2773 1.00000
292 -1.2758 1.00000
293 -1.2711 1.00000
294 -1.2609 1.00000
295 -1.1785 1.00000
296 -1.1730 1.00000
297 -1.1654 1.00000
298 -0.9917 1.00000
299 -0.9877 1.00000
300 -0.9528 1.00000
301 -0.7856 1.00000
302 -0.7768 1.00000
303 -0.7629 1.00000
304 -0.7567 1.00000
305 -0.7527 1.00000
306 -0.7499 1.00000
307 -0.6996 1.00000
308 -0.6972 1.00000
309 -0.6626 1.00000
310 -0.5689 1.00000
311 -0.5616 1.00000
312 -0.5593 1.00000
313 -0.5507 1.00000
314 -0.5373 1.00000
315 -0.4923 1.00000
316 -0.4478 1.00000
317 -0.4367 1.00000
318 -0.3901 1.00001
319 -0.3606 1.00036
320 -0.3583 1.00045
321 -0.3526 1.00078
322 -0.2502 0.89131
323 -0.2484 0.87167
324 -0.2037 0.19555
325 -0.1977 0.12436
326 -0.1904 0.05590
327 -0.1851 0.02011
328 -0.1818 0.00278
329 -0.1777 -0.01301
330 -0.1773 -0.01443
331 -0.1743 -0.02274
332 -0.1724 -0.02681
333 -0.1711 -0.02892
334 -0.1652 -0.03477
335 -0.1509 -0.02998
336 -0.1214 -0.00709
337 -0.1199 -0.00641
338 -0.1187 -0.00590
339 0.0166 -0.00000
340 0.0316 -0.00000
341 0.0347 -0.00000
342 0.0408 -0.00000
343 0.0553 -0.00000
344 0.0580 -0.00000
345 0.0590 -0.00000
346 0.0664 -0.00000
347 0.0761 -0.00000
348 0.0765 -0.00000
349 0.0777 -0.00000
350 0.0823 -0.00000
351 0.0856 -0.00000
352 0.0977 -0.00000
353 0.1960 -0.00000
354 0.3481 -0.00000
355 0.3547 -0.00000
356 0.3619 -0.00000
357 0.3862 -0.00000
358 0.3869 -0.00000
359 0.3887 -0.00000
360 0.4685 -0.00000
361 0.7195 -0.00000
362 0.7272 -0.00000
363 0.7628 -0.00000
364 1.2376 0.00000
365 1.8398 0.00000
366 1.8416 0.00000
367 1.8446 0.00000
368 1.8463 0.00000
369 1.8471 0.00000
370 1.8480 0.00000
371 2.1019 0.00000
372 2.1145 0.00000
373 2.1392 0.00000
374 2.1474 0.00000
375 2.1589 0.00000
376 2.1715 0.00000
377 2.1755 0.00000
378 2.1825 0.00000
379 2.3159 0.00000
380 2.3637 0.00000
381 2.3677 0.00000
382 2.3769 0.00000
383 2.3802 0.00000
384 2.3927 0.00000
385 2.4174 0.00000
386 2.5112 0.00000
387 2.5156 0.00000
388 2.5377 0.00000
389 2.8506 0.00000
390 2.8554 0.00000
391 2.8625 0.00000
392 3.4471 0.00000
393 3.4735 0.00000
394 3.4837 0.00000
395 3.4903 0.00000
396 3.5222 0.00000
397 3.5755 0.00000
398 4.2184 0.00000
399 4.2991 0.00000
400 4.3584 0.00000
401 4.4558 0.00000
402 4.4687 0.00000
403 4.5625 0.00000
404 4.7711 0.00000
405 5.1084 0.00000
406 5.2371 0.00000
407 5.2620 0.00000
408 5.3037 0.00000
409 5.3239 0.00000
410 5.3552 0.00000
411 5.4066 0.00000
412 5.4192 0.00000
413 5.4902 0.00000
414 5.5217 0.00000
415 5.6652 0.00000
416 5.7927 0.00000
417 5.8374 0.00000
418 5.8685 0.00000
419 5.8850 0.00000
420 5.9446 0.00000
421 5.9905 0.00000
422 6.0013 0.00000
423 6.1375 0.00000
424 6.2613 0.00000
425 6.3275 0.00000
426 6.3698 0.00000
427 6.4056 0.00000
428 6.4186 0.00000
429 6.4572 0.00000
430 6.5471 0.00000
431 6.6927 0.00000
432 6.8919 0.00000
433 6.9284 0.00000
434 6.9796 0.00000
435 7.0233 0.00000
436 7.0876 0.00000
437 7.1035 0.00000
438 7.1330 0.00000
439 7.1615 0.00000
440 7.2047 0.00000
441 7.2335 0.00000
442 7.3878 0.00000
443 7.4026 0.00000
444 7.4482 0.00000
445 7.4973 0.00000
446 8.7780 0.00000
447 8.9701 0.00000
448 9.0859 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0930 1.00000
2 -21.9778 1.00000
3 -21.3621 1.00000
4 -20.6579 1.00000
5 -10.3945 1.00000
6 -9.5901 1.00000
7 -9.5755 1.00000
8 -9.2553 1.00000
9 -8.8984 1.00000
10 -8.2895 1.00000
11 -8.2866 1.00000
12 -8.2262 1.00000
13 -7.5919 1.00000
14 -7.4000 1.00000
15 -7.3971 1.00000
16 -7.2713 1.00000
17 -7.2158 1.00000
18 -7.0955 1.00000
19 -7.0712 1.00000
20 -7.0632 1.00000
21 -7.0570 1.00000
22 -7.0378 1.00000
23 -6.8838 1.00000
24 -6.8803 1.00000
25 -6.8255 1.00000
26 -6.7247 1.00000
27 -6.7217 1.00000
28 -6.6915 1.00000
29 -6.6590 1.00000
30 -6.6560 1.00000
31 -6.5879 1.00000
32 -6.5552 1.00000
33 -6.5292 1.00000
34 -6.5080 1.00000
35 -6.4413 1.00000
36 -6.4375 1.00000
37 -6.4298 1.00000
38 -6.4166 1.00000
39 -6.3519 1.00000
40 -6.3297 1.00000
41 -6.3223 1.00000
42 -6.3150 1.00000
43 -6.2947 1.00000
44 -6.2898 1.00000
45 -6.1886 1.00000
46 -6.1834 1.00000
47 -6.1711 1.00000
48 -6.1359 1.00000
49 -6.0848 1.00000
50 -6.0804 1.00000
51 -6.0117 1.00000
52 -6.0093 1.00000
53 -5.9925 1.00000
54 -5.9825 1.00000
55 -5.9664 1.00000
56 -5.9632 1.00000
57 -5.9504 1.00000
58 -5.9381 1.00000
59 -5.9246 1.00000
60 -5.9227 1.00000
61 -5.9180 1.00000
62 -5.9095 1.00000
63 -5.9036 1.00000
64 -5.9005 1.00000
65 -5.8325 1.00000
66 -5.8287 1.00000
67 -5.7643 1.00000
68 -5.7479 1.00000
69 -5.7115 1.00000
70 -5.6904 1.00000
71 -5.6548 1.00000
72 -5.6194 1.00000
73 -5.5771 1.00000
74 -5.5666 1.00000
75 -5.5635 1.00000
76 -5.5069 1.00000
77 -5.4941 1.00000
78 -5.4874 1.00000
79 -5.3749 1.00000
80 -5.3712 1.00000
81 -5.2647 1.00000
82 -5.2567 1.00000
83 -5.1959 1.00000
84 -5.1906 1.00000
85 -5.1601 1.00000
86 -5.1439 1.00000
87 -5.1326 1.00000
88 -5.0479 1.00000
89 -5.0440 1.00000
90 -5.0252 1.00000
91 -5.0198 1.00000
92 -4.9915 1.00000
93 -4.9727 1.00000
94 -4.9612 1.00000
95 -4.9507 1.00000
96 -4.9146 1.00000
97 -4.8620 1.00000
98 -4.8525 1.00000
99 -4.8225 1.00000
100 -4.7935 1.00000
101 -4.7679 1.00000
102 -4.7493 1.00000
103 -4.7432 1.00000
104 -4.7157 1.00000
105 -4.7085 1.00000
106 -4.6798 1.00000
107 -4.6707 1.00000
108 -4.6409 1.00000
109 -4.5971 1.00000
110 -4.5835 1.00000
111 -4.5599 1.00000
112 -4.5375 1.00000
113 -4.5269 1.00000
114 -4.5115 1.00000
115 -4.4751 1.00000
116 -4.4656 1.00000
117 -4.4231 1.00000
118 -4.3478 1.00000
119 -4.3358 1.00000
120 -4.3244 1.00000
121 -4.2994 1.00000
122 -4.2896 1.00000
123 -4.2348 1.00000
124 -4.2144 1.00000
125 -4.2035 1.00000
126 -4.1426 1.00000
127 -4.1330 1.00000
128 -4.1312 1.00000
129 -4.1236 1.00000
130 -4.0996 1.00000
131 -4.0648 1.00000
132 -4.0313 1.00000
133 -4.0260 1.00000
134 -4.0223 1.00000
135 -4.0148 1.00000
136 -4.0019 1.00000
137 -3.9768 1.00000
138 -3.9623 1.00000
139 -3.9491 1.00000
140 -3.9256 1.00000
141 -3.9173 1.00000
142 -3.8990 1.00000
143 -3.8959 1.00000
144 -3.8581 1.00000
145 -3.8511 1.00000
146 -3.8168 1.00000
147 -3.7466 1.00000
148 -3.7341 1.00000
149 -3.7251 1.00000
150 -3.7173 1.00000
151 -3.7080 1.00000
152 -3.7031 1.00000
153 -3.6875 1.00000
154 -3.6492 1.00000
155 -3.6343 1.00000
156 -3.6225 1.00000
157 -3.6017 1.00000
158 -3.5954 1.00000
159 -3.5820 1.00000
160 -3.5676 1.00000
161 -3.5526 1.00000
162 -3.5238 1.00000
163 -3.5215 1.00000
164 -3.5155 1.00000
165 -3.5060 1.00000
166 -3.4992 1.00000
167 -3.4916 1.00000
168 -3.4686 1.00000
169 -3.4558 1.00000
170 -3.4534 1.00000
171 -3.4050 1.00000
172 -3.4001 1.00000
173 -3.3933 1.00000
174 -3.3730 1.00000
175 -3.3575 1.00000
176 -3.3533 1.00000
177 -3.3410 1.00000
178 -3.3288 1.00000
179 -3.3148 1.00000
180 -3.3140 1.00000
181 -3.3027 1.00000
182 -3.2644 1.00000
183 -3.2436 1.00000
184 -3.2322 1.00000
185 -3.2164 1.00000
186 -3.1998 1.00000
187 -3.1907 1.00000
188 -3.1766 1.00000
189 -3.1731 1.00000
190 -3.1636 1.00000
191 -3.1555 1.00000
192 -3.1488 1.00000
193 -3.1430 1.00000
194 -3.1289 1.00000
195 -3.1202 1.00000
196 -3.1142 1.00000
197 -3.1042 1.00000
198 -3.0655 1.00000
199 -3.0520 1.00000
200 -3.0192 1.00000
201 -2.9706 1.00000
202 -2.9591 1.00000
203 -2.9284 1.00000
204 -2.8807 1.00000
205 -2.8708 1.00000
206 -2.8536 1.00000
207 -2.8488 1.00000
208 -2.8363 1.00000
209 -2.8131 1.00000
210 -2.7517 1.00000
211 -2.7364 1.00000
212 -2.7303 1.00000
213 -2.7263 1.00000
214 -2.7144 1.00000
215 -2.5871 1.00000
216 -2.5747 1.00000
217 -2.5661 1.00000
218 -2.5611 1.00000
219 -2.5388 1.00000
220 -2.5229 1.00000
221 -2.4261 1.00000
222 -2.4066 1.00000
223 -2.4037 1.00000
224 -2.4003 1.00000
225 -2.3897 1.00000
226 -2.3872 1.00000
227 -2.3810 1.00000
228 -2.3782 1.00000
229 -2.3707 1.00000
230 -2.3617 1.00000
231 -2.3526 1.00000
232 -2.3482 1.00000
233 -2.3177 1.00000
234 -2.2963 1.00000
235 -2.2873 1.00000
236 -2.2729 1.00000
237 -2.2705 1.00000
238 -2.1979 1.00000
239 -2.1943 1.00000
240 -2.1804 1.00000
241 -2.1712 1.00000
242 -2.1402 1.00000
243 -2.1220 1.00000
244 -2.1000 1.00000
245 -2.0570 1.00000
246 -2.0107 1.00000
247 -1.9871 1.00000
248 -1.9747 1.00000
249 -1.9434 1.00000
250 -1.9360 1.00000
251 -1.9156 1.00000
252 -1.9099 1.00000
253 -1.8352 1.00000
254 -1.8181 1.00000
255 -1.8069 1.00000
256 -1.7884 1.00000
257 -1.7326 1.00000
258 -1.7227 1.00000
259 -1.6474 1.00000
260 -1.6248 1.00000
261 -1.6210 1.00000
262 -1.6062 1.00000
263 -1.5962 1.00000
264 -1.5855 1.00000
265 -1.5789 1.00000
266 -1.5397 1.00000
267 -1.5291 1.00000
268 -1.4491 1.00000
269 -1.4388 1.00000
270 -1.4188 1.00000
271 -1.4171 1.00000
272 -1.4072 1.00000
273 -1.3928 1.00000
274 -1.3639 1.00000
275 -1.3524 1.00000
276 -1.3383 1.00000
277 -1.3290 1.00000
278 -1.3240 1.00000
279 -1.3192 1.00000
280 -1.3153 1.00000
281 -1.2900 1.00000
282 -1.2800 1.00000
283 -1.2702 1.00000
284 -1.2492 1.00000
285 -1.2253 1.00000
286 -1.2189 1.00000
287 -1.1994 1.00000
288 -1.1706 1.00000
289 -1.1549 1.00000
290 -1.1240 1.00000
291 -1.1170 1.00000
292 -1.0753 1.00000
293 -1.0619 1.00000
294 -1.0615 1.00000
295 -1.0558 1.00000
296 -1.0412 1.00000
297 -1.0093 1.00000
298 -0.9046 1.00000
299 -0.8919 1.00000
300 -0.8648 1.00000
301 -0.8514 1.00000
302 -0.8404 1.00000
303 -0.8330 1.00000
304 -0.8180 1.00000
305 -0.7887 1.00000
306 -0.7720 1.00000
307 -0.7316 1.00000
308 -0.7202 1.00000
309 -0.7042 1.00000
310 -0.6684 1.00000
311 -0.6550 1.00000
312 -0.6509 1.00000
313 -0.6377 1.00000
314 -0.6027 1.00000
315 -0.5872 1.00000
316 -0.5854 1.00000
317 -0.5439 1.00000
318 -0.5380 1.00000
319 -0.5289 1.00000
320 -0.5098 1.00000
321 -0.4772 1.00000
322 -0.4696 1.00000
323 -0.4355 1.00000
324 -0.4284 1.00000
325 -0.4137 1.00000
326 -0.4073 1.00000
327 -0.4031 1.00000
328 -0.3913 1.00001
329 -0.3875 1.00002
330 -0.3565 1.00053
331 -0.3539 1.00069
332 -0.3455 1.00148
333 -0.3403 1.00229
334 -0.3303 1.00492
335 -0.3278 1.00587
336 -0.2837 1.03542
337 -0.2394 0.75792
338 -0.2158 0.37586
339 -0.2096 0.27789
340 -0.1983 0.13053
341 -0.1604 -0.03530
342 -0.1501 -0.02928
343 -0.1454 -0.02506
344 -0.1422 -0.02213
345 -0.1352 -0.01599
346 -0.1293 -0.01163
347 -0.1084 -0.00274
348 -0.1073 -0.00251
349 0.0141 -0.00000
350 0.0446 -0.00000
351 0.0482 -0.00000
352 0.0822 -0.00000
353 0.0904 -0.00000
354 0.1113 -0.00000
355 0.1181 -0.00000
356 0.1226 -0.00000
357 0.3168 -0.00000
358 0.4320 -0.00000
359 0.4528 -0.00000
360 0.4548 -0.00000
361 0.5519 -0.00000
362 0.5927 -0.00000
363 0.6298 -0.00000
364 0.6381 -0.00000
365 0.7130 -0.00000
366 1.2046 0.00000
367 1.2836 0.00000
368 1.3876 0.00000
369 1.3945 0.00000
370 1.4680 0.00000
371 1.5595 0.00000
372 1.6608 0.00000
373 1.7035 0.00000
374 1.7602 0.00000
375 1.7624 0.00000
376 1.8510 0.00000
377 1.9545 0.00000
378 2.0806 0.00000
379 2.0912 0.00000
380 2.2637 0.00000
381 2.2718 0.00000
382 2.7238 0.00000
383 2.7497 0.00000
384 2.7707 0.00000
385 2.8003 0.00000
386 2.9506 0.00000
387 3.0563 0.00000
388 3.3051 0.00000
389 3.3072 0.00000
390 3.3355 0.00000
391 3.3585 0.00000
392 3.7488 0.00000
393 3.7844 0.00000
394 3.8828 0.00000
395 3.9527 0.00000
396 4.0262 0.00000
397 4.0759 0.00000
398 4.1046 0.00000
399 4.2271 0.00000
400 4.2454 0.00000
401 4.7512 0.00000
402 5.0220 0.00000
403 5.0381 0.00000
404 5.0556 0.00000
405 5.1302 0.00000
406 5.1855 0.00000
407 5.2518 0.00000
408 5.3159 0.00000
409 5.3782 0.00000
410 5.4037 0.00000
411 5.4472 0.00000
412 5.5143 0.00000
413 5.5949 0.00000
414 5.6708 0.00000
415 5.7334 0.00000
416 5.7775 0.00000
417 5.8708 0.00000
418 5.8968 0.00000
419 5.9316 0.00000
420 5.9610 0.00000
421 5.9727 0.00000
422 5.9758 0.00000
423 5.9857 0.00000
424 6.0270 0.00000
425 6.0631 0.00000
426 6.1166 0.00000
427 6.1680 0.00000
428 6.2504 0.00000
429 6.3325 0.00000
430 6.4357 0.00000
431 6.4941 0.00000
432 6.5289 0.00000
433 6.6080 0.00000
434 6.6876 0.00000
435 6.7088 0.00000
436 6.7508 0.00000
437 6.7706 0.00000
438 6.7870 0.00000
439 6.8079 0.00000
440 6.8537 0.00000
441 6.8654 0.00000
442 6.9191 0.00000
443 6.9283 0.00000
444 6.9485 0.00000
445 6.9667 0.00000
446 7.1138 0.00000
447 7.2524 0.00000
448 7.3033 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.0930 1.00000
2 -21.9777 1.00000
3 -21.3622 1.00000
4 -20.6580 1.00000
5 -10.3945 1.00000
6 -9.5905 1.00000
7 -9.5750 1.00000
8 -9.2552 1.00000
9 -8.8987 1.00000
10 -8.2902 1.00000
11 -8.2857 1.00000
12 -8.2262 1.00000
13 -7.5912 1.00000
14 -7.4011 1.00000
15 -7.3959 1.00000
16 -7.2700 1.00000
17 -7.2241 1.00000
18 -7.0976 1.00000
19 -7.0718 1.00000
20 -7.0632 1.00000
21 -7.0560 1.00000
22 -7.0305 1.00000
23 -6.8820 1.00000
24 -6.8799 1.00000
25 -6.8252 1.00000
26 -6.7268 1.00000
27 -6.7198 1.00000
28 -6.6903 1.00000
29 -6.6591 1.00000
30 -6.6554 1.00000
31 -6.5838 1.00000
32 -6.5555 1.00000
33 -6.5237 1.00000
34 -6.5183 1.00000
35 -6.4417 1.00000
36 -6.4399 1.00000
37 -6.4341 1.00000
38 -6.4171 1.00000
39 -6.3529 1.00000
40 -6.3326 1.00000
41 -6.3231 1.00000
42 -6.3127 1.00000
43 -6.2930 1.00000
44 -6.2889 1.00000
45 -6.1895 1.00000
46 -6.1841 1.00000
47 -6.1716 1.00000
48 -6.1345 1.00000
49 -6.0806 1.00000
50 -6.0782 1.00000
51 -6.0181 1.00000
52 -6.0082 1.00000
53 -5.9893 1.00000
54 -5.9831 1.00000
55 -5.9666 1.00000
56 -5.9630 1.00000
57 -5.9519 1.00000
58 -5.9386 1.00000
59 -5.9203 1.00000
60 -5.9185 1.00000
61 -5.9134 1.00000
62 -5.9109 1.00000
63 -5.9054 1.00000
64 -5.9004 1.00000
65 -5.8348 1.00000
66 -5.8270 1.00000
67 -5.7661 1.00000
68 -5.7491 1.00000
69 -5.7154 1.00000
70 -5.6881 1.00000
71 -5.6544 1.00000
72 -5.6218 1.00000
73 -5.5770 1.00000
74 -5.5642 1.00000
75 -5.5630 1.00000
76 -5.5058 1.00000
77 -5.4941 1.00000
78 -5.4877 1.00000
79 -5.3765 1.00000
80 -5.3733 1.00000
81 -5.2641 1.00000
82 -5.2597 1.00000
83 -5.1950 1.00000
84 -5.1883 1.00000
85 -5.1527 1.00000
86 -5.1439 1.00000
87 -5.1385 1.00000
88 -5.0504 1.00000
89 -5.0457 1.00000
90 -5.0273 1.00000
91 -5.0202 1.00000
92 -4.9820 1.00000
93 -4.9735 1.00000
94 -4.9534 1.00000
95 -4.9479 1.00000
96 -4.9328 1.00000
97 -4.8585 1.00000
98 -4.8534 1.00000
99 -4.8115 1.00000
100 -4.7941 1.00000
101 -4.7730 1.00000
102 -4.7518 1.00000
103 -4.7421 1.00000
104 -4.7144 1.00000
105 -4.7122 1.00000
106 -4.6889 1.00000
107 -4.6768 1.00000
108 -4.6207 1.00000
109 -4.5934 1.00000
110 -4.5857 1.00000
111 -4.5614 1.00000
112 -4.5497 1.00000
113 -4.5305 1.00000
114 -4.5090 1.00000
115 -4.4750 1.00000
116 -4.4643 1.00000
117 -4.4231 1.00000
118 -4.3495 1.00000
119 -4.3357 1.00000
120 -4.3240 1.00000
121 -4.3056 1.00000
122 -4.2857 1.00000
123 -4.2411 1.00000
124 -4.2108 1.00000
125 -4.1879 1.00000
126 -4.1427 1.00000
127 -4.1325 1.00000
128 -4.1248 1.00000
129 -4.1107 1.00000
130 -4.0977 1.00000
131 -4.0850 1.00000
132 -4.0331 1.00000
133 -4.0234 1.00000
134 -4.0214 1.00000
135 -4.0188 1.00000
136 -4.0063 1.00000
137 -3.9751 1.00000
138 -3.9608 1.00000
139 -3.9488 1.00000
140 -3.9302 1.00000
141 -3.9138 1.00000
142 -3.9007 1.00000
143 -3.8892 1.00000
144 -3.8523 1.00000
145 -3.8321 1.00000
146 -3.8302 1.00000
147 -3.7413 1.00000
148 -3.7344 1.00000
149 -3.7256 1.00000
150 -3.7183 1.00000
151 -3.7083 1.00000
152 -3.7051 1.00000
153 -3.6856 1.00000
154 -3.6496 1.00000
155 -3.6349 1.00000
156 -3.6213 1.00000
157 -3.6040 1.00000
158 -3.5961 1.00000
159 -3.5834 1.00000
160 -3.5636 1.00000
161 -3.5545 1.00000
162 -3.5274 1.00000
163 -3.5213 1.00000
164 -3.5166 1.00000
165 -3.5065 1.00000
166 -3.5014 1.00000
167 -3.4912 1.00000
168 -3.4716 1.00000
169 -3.4625 1.00000
170 -3.4526 1.00000
171 -3.4066 1.00000
172 -3.4006 1.00000
173 -3.3799 1.00000
174 -3.3722 1.00000
175 -3.3670 1.00000
176 -3.3537 1.00000
177 -3.3413 1.00000
178 -3.3364 1.00000
179 -3.3195 1.00000
180 -3.3116 1.00000
181 -3.3082 1.00000
182 -3.2560 1.00000
183 -3.2475 1.00000
184 -3.2331 1.00000
185 -3.2140 1.00000
186 -3.2088 1.00000
187 -3.1919 1.00000
188 -3.1759 1.00000
189 -3.1725 1.00000
190 -3.1593 1.00000
191 -3.1538 1.00000
192 -3.1485 1.00000
193 -3.1405 1.00000
194 -3.1267 1.00000
195 -3.1239 1.00000
196 -3.1155 1.00000
197 -3.1036 1.00000
198 -3.0666 1.00000
199 -3.0519 1.00000
200 -3.0197 1.00000
201 -2.9681 1.00000
202 -2.9529 1.00000
203 -2.9440 1.00000
204 -2.8797 1.00000
205 -2.8649 1.00000
206 -2.8571 1.00000
207 -2.8425 1.00000
208 -2.8376 1.00000
209 -2.8068 1.00000
210 -2.7500 1.00000
211 -2.7312 1.00000
212 -2.7277 1.00000
213 -2.7234 1.00000
214 -2.7143 1.00000
215 -2.5847 1.00000
216 -2.5763 1.00000
217 -2.5668 1.00000
218 -2.5635 1.00000
219 -2.5479 1.00000
220 -2.5249 1.00000
221 -2.4260 1.00000
222 -2.4097 1.00000
223 -2.4055 1.00000
224 -2.3991 1.00000
225 -2.3919 1.00000
226 -2.3895 1.00000
227 -2.3824 1.00000
228 -2.3791 1.00000
229 -2.3757 1.00000
230 -2.3617 1.00000
231 -2.3529 1.00000
232 -2.3419 1.00000
233 -2.3186 1.00000
234 -2.2952 1.00000
235 -2.2835 1.00000
236 -2.2760 1.00000
237 -2.2679 1.00000
238 -2.1953 1.00000
239 -2.1906 1.00000
240 -2.1810 1.00000
241 -2.1785 1.00000
242 -2.1353 1.00000
243 -2.1195 1.00000
244 -2.0983 1.00000
245 -2.0509 1.00000
246 -2.0135 1.00000
247 -1.9855 1.00000
248 -1.9817 1.00000
249 -1.9428 1.00000
250 -1.9330 1.00000
251 -1.9152 1.00000
252 -1.9088 1.00000
253 -1.8315 1.00000
254 -1.8255 1.00000
255 -1.8072 1.00000
256 -1.7915 1.00000
257 -1.7283 1.00000
258 -1.7252 1.00000
259 -1.6427 1.00000
260 -1.6301 1.00000
261 -1.6221 1.00000
262 -1.6035 1.00000
263 -1.5908 1.00000
264 -1.5840 1.00000
265 -1.5794 1.00000
266 -1.5424 1.00000
267 -1.5302 1.00000
268 -1.4502 1.00000
269 -1.4358 1.00000
270 -1.4184 1.00000
271 -1.4138 1.00000
272 -1.4061 1.00000
273 -1.3951 1.00000
274 -1.3625 1.00000
275 -1.3582 1.00000
276 -1.3407 1.00000
277 -1.3345 1.00000
278 -1.3248 1.00000
279 -1.3197 1.00000
280 -1.3129 1.00000
281 -1.2897 1.00000
282 -1.2822 1.00000
283 -1.2716 1.00000
284 -1.2512 1.00000
285 -1.2263 1.00000
286 -1.2168 1.00000
287 -1.2018 1.00000
288 -1.1715 1.00000
289 -1.1465 1.00000
290 -1.1225 1.00000
291 -1.1189 1.00000
292 -1.0752 1.00000
293 -1.0620 1.00000
294 -1.0605 1.00000
295 -1.0550 1.00000
296 -1.0416 1.00000
297 -1.0149 1.00000
298 -0.9069 1.00000
299 -0.8924 1.00000
300 -0.8628 1.00000
301 -0.8506 1.00000
302 -0.8370 1.00000
303 -0.8345 1.00000
304 -0.8167 1.00000
305 -0.7900 1.00000
306 -0.7682 1.00000
307 -0.7364 1.00000
308 -0.7226 1.00000
309 -0.7036 1.00000
310 -0.6680 1.00000
311 -0.6536 1.00000
312 -0.6510 1.00000
313 -0.6352 1.00000
314 -0.6037 1.00000
315 -0.5863 1.00000
316 -0.5826 1.00000
317 -0.5430 1.00000
318 -0.5364 1.00000
319 -0.5297 1.00000
320 -0.5119 1.00000
321 -0.4748 1.00000
322 -0.4716 1.00000
323 -0.4375 1.00000
324 -0.4326 1.00000
325 -0.4114 1.00000
326 -0.4081 1.00000
327 -0.4004 1.00000
328 -0.3906 1.00001
329 -0.3887 1.00001
330 -0.3562 1.00055
331 -0.3532 1.00073
332 -0.3443 1.00164
333 -0.3433 1.00177
334 -0.3292 1.00534
335 -0.3238 1.00768
336 -0.2795 1.03369
337 -0.2392 0.75600
338 -0.2131 0.33292
339 -0.2075 0.24848
340 -0.1969 0.11571
341 -0.1588 -0.03489
342 -0.1494 -0.02864
343 -0.1466 -0.02617
344 -0.1402 -0.02031
345 -0.1371 -0.01758
346 -0.1346 -0.01549
347 -0.1093 -0.00295
348 -0.1068 -0.00241
349 0.0113 -0.00000
350 0.0406 -0.00000
351 0.0485 -0.00000
352 0.0813 -0.00000
353 0.0911 -0.00000
354 0.1125 -0.00000
355 0.1184 -0.00000
356 0.1231 -0.00000
357 0.3191 -0.00000
358 0.4319 -0.00000
359 0.4521 -0.00000
360 0.4544 -0.00000
361 0.5515 -0.00000
362 0.5935 -0.00000
363 0.6294 -0.00000
364 0.6404 -0.00000
365 0.7177 -0.00000
366 1.2072 0.00000
367 1.2804 0.00000
368 1.3861 0.00000
369 1.3935 0.00000
370 1.4714 0.00000
371 1.5564 0.00000
372 1.6590 0.00000
373 1.7038 0.00000
374 1.7600 0.00000
375 1.7622 0.00000
376 1.8476 0.00000
377 1.9626 0.00000
378 2.0825 0.00000
379 2.0872 0.00000
380 2.2639 0.00000
381 2.2688 0.00000
382 2.7203 0.00000
383 2.7563 0.00000
384 2.7666 0.00000
385 2.8020 0.00000
386 2.9532 0.00000
387 3.0441 0.00000
388 3.3062 0.00000
389 3.3074 0.00000
390 3.3378 0.00000
391 3.3522 0.00000
392 3.7442 0.00000
393 3.7834 0.00000
394 3.9117 0.00000
395 3.9417 0.00000
396 4.0170 0.00000
397 4.0779 0.00000
398 4.1157 0.00000
399 4.2284 0.00000
400 4.2452 0.00000
401 4.7272 0.00000
402 5.0337 0.00000
403 5.0387 0.00000
404 5.0458 0.00000
405 5.1149 0.00000
406 5.1950 0.00000
407 5.2482 0.00000
408 5.3524 0.00000
409 5.3973 0.00000
410 5.4348 0.00000
411 5.4466 0.00000
412 5.5140 0.00000
413 5.5929 0.00000
414 5.7087 0.00000
415 5.7258 0.00000
416 5.7676 0.00000
417 5.8349 0.00000
418 5.9034 0.00000
419 5.9469 0.00000
420 5.9608 0.00000
421 5.9703 0.00000
422 5.9784 0.00000
423 5.9896 0.00000
424 6.0046 0.00000
425 6.0491 0.00000
426 6.0697 0.00000
427 6.1226 0.00000
428 6.2185 0.00000
429 6.3508 0.00000
430 6.4604 0.00000
431 6.4766 0.00000
432 6.5300 0.00000
433 6.5920 0.00000
434 6.6576 0.00000
435 6.7076 0.00000
436 6.7406 0.00000
437 6.7658 0.00000
438 6.7902 0.00000
439 6.8218 0.00000
440 6.8624 0.00000
441 6.9045 0.00000
442 6.9380 0.00000
443 6.9825 0.00000
444 7.0060 0.00000
445 7.1636 0.00000
446 7.1846 0.00000
447 7.2876 0.00000
448 7.6660 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.0930 1.00000
2 -21.9777 1.00000
3 -21.3622 1.00000
4 -20.6580 1.00000
5 -10.3945 1.00000
6 -9.5921 1.00000
7 -9.5737 1.00000
8 -9.2555 1.00000
9 -8.8985 1.00000
10 -8.2881 1.00000
11 -8.2871 1.00000
12 -8.2262 1.00000
13 -7.5920 1.00000
14 -7.3983 1.00000
15 -7.3973 1.00000
16 -7.2752 1.00000
17 -7.2122 1.00000
18 -7.0933 1.00000
19 -7.0711 1.00000
20 -7.0645 1.00000
21 -7.0578 1.00000
22 -7.0404 1.00000
23 -6.8854 1.00000
24 -6.8784 1.00000
25 -6.8256 1.00000
26 -6.7241 1.00000
27 -6.7224 1.00000
28 -6.6908 1.00000
29 -6.6590 1.00000
30 -6.6552 1.00000
31 -6.5833 1.00000
32 -6.5558 1.00000
33 -6.5369 1.00000
34 -6.5080 1.00000
35 -6.4401 1.00000
36 -6.4364 1.00000
37 -6.4306 1.00000
38 -6.4168 1.00000
39 -6.3517 1.00000
40 -6.3308 1.00000
41 -6.3215 1.00000
42 -6.3151 1.00000
43 -6.2959 1.00000
44 -6.2909 1.00000
45 -6.1868 1.00000
46 -6.1860 1.00000
47 -6.1688 1.00000
48 -6.1321 1.00000
49 -6.0850 1.00000
50 -6.0802 1.00000
51 -6.0090 1.00000
52 -6.0065 1.00000
53 -5.9926 1.00000
54 -5.9831 1.00000
55 -5.9668 1.00000
56 -5.9645 1.00000
57 -5.9427 1.00000
58 -5.9385 1.00000
59 -5.9307 1.00000
60 -5.9202 1.00000
61 -5.9174 1.00000
62 -5.9089 1.00000
63 -5.9027 1.00000
64 -5.9000 1.00000
65 -5.8326 1.00000
66 -5.8297 1.00000
67 -5.7653 1.00000
68 -5.7483 1.00000
69 -5.7198 1.00000
70 -5.6908 1.00000
71 -5.6578 1.00000
72 -5.6147 1.00000
73 -5.5778 1.00000
74 -5.5668 1.00000
75 -5.5635 1.00000
76 -5.5016 1.00000
77 -5.4941 1.00000
78 -5.4901 1.00000
79 -5.3741 1.00000
80 -5.3717 1.00000
81 -5.2638 1.00000
82 -5.2578 1.00000
83 -5.2002 1.00000
84 -5.1950 1.00000
85 -5.1562 1.00000
86 -5.1447 1.00000
87 -5.1331 1.00000
88 -5.0532 1.00000
89 -5.0454 1.00000
90 -5.0296 1.00000
91 -5.0199 1.00000
92 -4.9848 1.00000
93 -4.9731 1.00000
94 -4.9568 1.00000
95 -4.9495 1.00000
96 -4.9158 1.00000
97 -4.8748 1.00000
98 -4.8514 1.00000
99 -4.8198 1.00000
100 -4.7933 1.00000
101 -4.7545 1.00000
102 -4.7460 1.00000
103 -4.7385 1.00000
104 -4.7150 1.00000
105 -4.7106 1.00000
106 -4.6828 1.00000
107 -4.6688 1.00000
108 -4.6299 1.00000
109 -4.5972 1.00000
110 -4.5829 1.00000
111 -4.5639 1.00000
112 -4.5584 1.00000
113 -4.5297 1.00000
114 -4.5115 1.00000
115 -4.4766 1.00000
116 -4.4606 1.00000
117 -4.4161 1.00000
118 -4.3531 1.00000
119 -4.3368 1.00000
120 -4.3313 1.00000
121 -4.3032 1.00000
122 -4.2848 1.00000
123 -4.2352 1.00000
124 -4.2122 1.00000
125 -4.1847 1.00000
126 -4.1423 1.00000
127 -4.1306 1.00000
128 -4.1277 1.00000
129 -4.1166 1.00000
130 -4.0953 1.00000
131 -4.0846 1.00000
132 -4.0360 1.00000
133 -4.0273 1.00000
134 -4.0225 1.00000
135 -4.0125 1.00000
136 -4.0014 1.00000
137 -3.9685 1.00000
138 -3.9570 1.00000
139 -3.9528 1.00000
140 -3.9258 1.00000
141 -3.9179 1.00000
142 -3.9014 1.00000
143 -3.8961 1.00000
144 -3.8607 1.00000
145 -3.8510 1.00000
146 -3.8227 1.00000
147 -3.7444 1.00000
148 -3.7323 1.00000
149 -3.7276 1.00000
150 -3.7160 1.00000
151 -3.7072 1.00000
152 -3.7040 1.00000
153 -3.6857 1.00000
154 -3.6437 1.00000
155 -3.6346 1.00000
156 -3.6192 1.00000
157 -3.6039 1.00000
158 -3.5959 1.00000
159 -3.5883 1.00000
160 -3.5682 1.00000
161 -3.5474 1.00000
162 -3.5296 1.00000
163 -3.5236 1.00000
164 -3.5178 1.00000
165 -3.5041 1.00000
166 -3.5015 1.00000
167 -3.4931 1.00000
168 -3.4730 1.00000
169 -3.4572 1.00000
170 -3.4523 1.00000
171 -3.4071 1.00000
172 -3.4029 1.00000
173 -3.3849 1.00000
174 -3.3678 1.00000
175 -3.3604 1.00000
176 -3.3529 1.00000
177 -3.3445 1.00000
178 -3.3342 1.00000
179 -3.3179 1.00000
180 -3.3098 1.00000
181 -3.3060 1.00000
182 -3.2599 1.00000
183 -3.2502 1.00000
184 -3.2330 1.00000
185 -3.2120 1.00000
186 -3.2015 1.00000
187 -3.1913 1.00000
188 -3.1772 1.00000
189 -3.1713 1.00000
190 -3.1642 1.00000
191 -3.1573 1.00000
192 -3.1464 1.00000
193 -3.1405 1.00000
194 -3.1231 1.00000
195 -3.1181 1.00000
196 -3.1119 1.00000
197 -3.1004 1.00000
198 -3.0797 1.00000
199 -3.0524 1.00000
200 -3.0194 1.00000
201 -2.9615 1.00000
202 -2.9583 1.00000
203 -2.9381 1.00000
204 -2.8787 1.00000
205 -2.8711 1.00000
206 -2.8553 1.00000
207 -2.8426 1.00000
208 -2.8354 1.00000
209 -2.8198 1.00000
210 -2.7516 1.00000
211 -2.7361 1.00000
212 -2.7299 1.00000
213 -2.7262 1.00000
214 -2.7120 1.00000
215 -2.5862 1.00000
216 -2.5787 1.00000
217 -2.5657 1.00000
218 -2.5621 1.00000
219 -2.5491 1.00000
220 -2.5153 1.00000
221 -2.4305 1.00000
222 -2.4100 1.00000
223 -2.4009 1.00000
224 -2.3963 1.00000
225 -2.3919 1.00000
226 -2.3860 1.00000
227 -2.3842 1.00000
228 -2.3780 1.00000
229 -2.3756 1.00000
230 -2.3622 1.00000
231 -2.3480 1.00000
232 -2.3398 1.00000
233 -2.3177 1.00000
234 -2.2919 1.00000
235 -2.2904 1.00000
236 -2.2743 1.00000
237 -2.2655 1.00000
238 -2.1967 1.00000
239 -2.1930 1.00000
240 -2.1787 1.00000
241 -2.1745 1.00000
242 -2.1342 1.00000
243 -2.1196 1.00000
244 -2.1108 1.00000
245 -2.0455 1.00000
246 -2.0113 1.00000
247 -1.9851 1.00000
248 -1.9786 1.00000
249 -1.9410 1.00000
250 -1.9307 1.00000
251 -1.9220 1.00000
252 -1.9130 1.00000
253 -1.8320 1.00000
254 -1.8236 1.00000
255 -1.8029 1.00000
256 -1.7968 1.00000
257 -1.7296 1.00000
258 -1.7220 1.00000
259 -1.6496 1.00000
260 -1.6269 1.00000
261 -1.6228 1.00000
262 -1.6019 1.00000
263 -1.5953 1.00000
264 -1.5819 1.00000
265 -1.5785 1.00000
266 -1.5406 1.00000
267 -1.5296 1.00000
268 -1.4480 1.00000
269 -1.4395 1.00000
270 -1.4211 1.00000
271 -1.4146 1.00000
272 -1.4087 1.00000
273 -1.3934 1.00000
274 -1.3602 1.00000
275 -1.3541 1.00000
276 -1.3389 1.00000
277 -1.3272 1.00000
278 -1.3213 1.00000
279 -1.3188 1.00000
280 -1.3125 1.00000
281 -1.2879 1.00000
282 -1.2828 1.00000
283 -1.2741 1.00000
284 -1.2499 1.00000
285 -1.2257 1.00000
286 -1.2165 1.00000
287 -1.2014 1.00000
288 -1.1742 1.00000
289 -1.1603 1.00000
290 -1.1224 1.00000
291 -1.1192 1.00000
292 -1.0741 1.00000
293 -1.0627 1.00000
294 -1.0571 1.00000
295 -1.0549 1.00000
296 -1.0394 1.00000
297 -1.0139 1.00000
298 -0.9037 1.00000
299 -0.8922 1.00000
300 -0.8763 1.00000
301 -0.8486 1.00000
302 -0.8393 1.00000
303 -0.8347 1.00000
304 -0.8011 1.00000
305 -0.7887 1.00000
306 -0.7741 1.00000
307 -0.7321 1.00000
308 -0.7211 1.00000
309 -0.7030 1.00000
310 -0.6645 1.00000
311 -0.6540 1.00000
312 -0.6506 1.00000
313 -0.6394 1.00000
314 -0.6034 1.00000
315 -0.5887 1.00000
316 -0.5879 1.00000
317 -0.5411 1.00000
318 -0.5368 1.00000
319 -0.5316 1.00000
320 -0.5116 1.00000
321 -0.4757 1.00000
322 -0.4708 1.00000
323 -0.4385 1.00000
324 -0.4284 1.00000
325 -0.4170 1.00000
326 -0.4098 1.00000
327 -0.4010 1.00000
328 -0.3891 1.00001
329 -0.3865 1.00002
330 -0.3565 1.00054
331 -0.3529 1.00076
332 -0.3444 1.00161
333 -0.3418 1.00201
334 -0.3321 1.00433
335 -0.3229 1.00815
336 -0.2890 1.03435
337 -0.2389 0.75189
338 -0.2153 0.36773
339 -0.2079 0.25330
340 -0.1971 0.11776
341 -0.1587 -0.03484
342 -0.1496 -0.02886
343 -0.1414 -0.02134
344 -0.1400 -0.02015
345 -0.1347 -0.01558
346 -0.1309 -0.01271
347 -0.1098 -0.00305
348 -0.1058 -0.00222
349 0.0271 -0.00000
350 0.0455 -0.00000
351 0.0492 -0.00000
352 0.0772 -0.00000
353 0.0885 -0.00000
354 0.1070 -0.00000
355 0.1195 -0.00000
356 0.1225 -0.00000
357 0.3110 -0.00000
358 0.4365 -0.00000
359 0.4535 -0.00000
360 0.4539 -0.00000
361 0.5600 -0.00000
362 0.5821 -0.00000
363 0.6319 -0.00000
364 0.6368 -0.00000
365 0.7070 -0.00000
366 1.2061 0.00000
367 1.2811 0.00000
368 1.3904 0.00000
369 1.3945 0.00000
370 1.4490 0.00000
371 1.5684 0.00000
372 1.6699 0.00000
373 1.7069 0.00000
374 1.7582 0.00000
375 1.7627 0.00000
376 1.8659 0.00000
377 1.9431 0.00000
378 2.0791 0.00000
379 2.0874 0.00000
380 2.2619 0.00000
381 2.2695 0.00000
382 2.7298 0.00000
383 2.7508 0.00000
384 2.7673 0.00000
385 2.7943 0.00000
386 2.9359 0.00000
387 3.0782 0.00000
388 3.3047 0.00000
389 3.3091 0.00000
390 3.3245 0.00000
391 3.3581 0.00000
392 3.7573 0.00000
393 3.7975 0.00000
394 3.8841 0.00000
395 3.9272 0.00000
396 4.0374 0.00000
397 4.0730 0.00000
398 4.0940 0.00000
399 4.2315 0.00000
400 4.2515 0.00000
401 4.7306 0.00000
402 5.0038 0.00000
403 5.0373 0.00000
404 5.0445 0.00000
405 5.1473 0.00000
406 5.2203 0.00000
407 5.2606 0.00000
408 5.3498 0.00000
409 5.3954 0.00000
410 5.4167 0.00000
411 5.4660 0.00000
412 5.4794 0.00000
413 5.5760 0.00000
414 5.6854 0.00000
415 5.7506 0.00000
416 5.7777 0.00000
417 5.8539 0.00000
418 5.8914 0.00000
419 5.9177 0.00000
420 5.9549 0.00000
421 5.9727 0.00000
422 5.9820 0.00000
423 5.9889 0.00000
424 5.9988 0.00000
425 6.0142 0.00000
426 6.1005 0.00000
427 6.1407 0.00000
428 6.2058 0.00000
429 6.3294 0.00000
430 6.4404 0.00000
431 6.4748 0.00000
432 6.5749 0.00000
433 6.6324 0.00000
434 6.6611 0.00000
435 6.7024 0.00000
436 6.7173 0.00000
437 6.7666 0.00000
438 6.7892 0.00000
439 6.8140 0.00000
440 6.8597 0.00000
441 6.9062 0.00000
442 6.9172 0.00000
443 6.9626 0.00000
444 6.9783 0.00000
445 7.0846 0.00000
446 7.1598 0.00000
447 7.2294 0.00000
448 7.2812 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.0930 1.00000
2 -21.9778 1.00000
3 -21.3622 1.00000
4 -20.6580 1.00000
5 -10.3945 1.00000
6 -9.5874 1.00000
7 -9.2570 1.00000
8 -9.1200 1.00000
9 -9.1111 1.00000
10 -9.1079 1.00000
11 -7.7967 1.00000
12 -7.7777 1.00000
13 -7.7715 1.00000
14 -7.4204 1.00000
15 -7.4169 1.00000
16 -7.4082 1.00000
17 -7.1857 1.00000
18 -6.9544 1.00000
19 -6.9462 1.00000
20 -6.9400 1.00000
21 -6.9375 1.00000
22 -6.9364 1.00000
23 -6.9269 1.00000
24 -6.6722 1.00000
25 -6.6673 1.00000
26 -6.6518 1.00000
27 -6.6486 1.00000
28 -6.6447 1.00000
29 -6.6394 1.00000
30 -6.6083 1.00000
31 -6.5828 1.00000
32 -6.5792 1.00000
33 -6.5753 1.00000
34 -6.5728 1.00000
35 -6.5651 1.00000
36 -6.5375 1.00000
37 -6.4407 1.00000
38 -6.4378 1.00000
39 -6.4319 1.00000
40 -6.4280 1.00000
41 -6.4221 1.00000
42 -6.4185 1.00000
43 -6.4141 1.00000
44 -6.3797 1.00000
45 -6.3742 1.00000
46 -6.3709 1.00000
47 -6.3305 1.00000
48 -6.1385 1.00000
49 -6.1352 1.00000
50 -6.1314 1.00000
51 -6.1278 1.00000
52 -6.1264 1.00000
53 -6.1210 1.00000
54 -6.0161 1.00000
55 -6.0067 1.00000
56 -5.9990 1.00000
57 -5.9685 1.00000
58 -5.9431 1.00000
59 -5.9387 1.00000
60 -5.9355 1.00000
61 -5.9346 1.00000
62 -5.9312 1.00000
63 -5.7095 1.00000
64 -5.6516 1.00000
65 -5.6502 1.00000
66 -5.6409 1.00000
67 -5.6371 1.00000
68 -5.6349 1.00000
69 -5.6329 1.00000
70 -5.6308 1.00000
71 -5.6259 1.00000
72 -5.6085 1.00000
73 -5.5933 1.00000
74 -5.5881 1.00000
75 -5.5341 1.00000
76 -5.5017 1.00000
77 -5.4992 1.00000
78 -5.4897 1.00000
79 -5.4855 1.00000
80 -5.4810 1.00000
81 -5.4761 1.00000
82 -5.3750 1.00000
83 -5.3683 1.00000
84 -5.3511 1.00000
85 -5.1630 1.00000
86 -5.1440 1.00000
87 -5.1356 1.00000
88 -5.0474 1.00000
89 -5.0226 1.00000
90 -5.0205 1.00000
91 -5.0174 1.00000
92 -5.0132 1.00000
93 -5.0089 1.00000
94 -4.9989 1.00000
95 -4.9895 1.00000
96 -4.9873 1.00000
97 -4.9823 1.00000
98 -4.9786 1.00000
99 -4.8757 1.00000
100 -4.8663 1.00000
101 -4.8650 1.00000
102 -4.7773 1.00000
103 -4.7439 1.00000
104 -4.6837 1.00000
105 -4.6789 1.00000
106 -4.6710 1.00000
107 -4.6607 1.00000
108 -4.6561 1.00000
109 -4.6522 1.00000
110 -4.6099 1.00000
111 -4.5184 1.00000
112 -4.5153 1.00000
113 -4.4942 1.00000
114 -4.4024 1.00000
115 -4.3993 1.00000
116 -4.3671 1.00000
117 -4.3203 1.00000
118 -4.2996 1.00000
119 -4.2935 1.00000
120 -4.2897 1.00000
121 -4.2876 1.00000
122 -4.2848 1.00000
123 -4.2824 1.00000
124 -4.2789 1.00000
125 -4.2734 1.00000
126 -4.2700 1.00000
127 -4.2664 1.00000
128 -4.2444 1.00000
129 -4.1815 1.00000
130 -4.0197 1.00000
131 -3.9987 1.00000
132 -3.9927 1.00000
133 -3.9707 1.00000
134 -3.9671 1.00000
135 -3.9604 1.00000
136 -3.9567 1.00000
137 -3.9404 1.00000
138 -3.9258 1.00000
139 -3.9030 1.00000
140 -3.8965 1.00000
141 -3.8243 1.00000
142 -3.8208 1.00000
143 -3.8179 1.00000
144 -3.8120 1.00000
145 -3.8051 1.00000
146 -3.8038 1.00000
147 -3.7275 1.00000
148 -3.7224 1.00000
149 -3.7161 1.00000
150 -3.7131 1.00000
151 -3.7100 1.00000
152 -3.7076 1.00000
153 -3.7039 1.00000
154 -3.6841 1.00000
155 -3.6791 1.00000
156 -3.6526 1.00000
157 -3.6497 1.00000
158 -3.6353 1.00000
159 -3.6316 1.00000
160 -3.6195 1.00000
161 -3.6078 1.00000
162 -3.5946 1.00000
163 -3.5745 1.00000
164 -3.5636 1.00000
165 -3.5341 1.00000
166 -3.5072 1.00000
167 -3.4929 1.00000
168 -3.4611 1.00000
169 -3.4355 1.00000
170 -3.4298 1.00000
171 -3.4238 1.00000
172 -3.4176 1.00000
173 -3.4146 1.00000
174 -3.4116 1.00000
175 -3.4056 1.00000
176 -3.4018 1.00000
177 -3.3892 1.00000
178 -3.3799 1.00000
179 -3.3763 1.00000
180 -3.3656 1.00000
181 -3.3346 1.00000
182 -3.3315 1.00000
183 -3.3229 1.00000
184 -3.2854 1.00000
185 -3.2795 1.00000
186 -3.2684 1.00000
187 -3.2506 1.00000
188 -3.2463 1.00000
189 -3.2337 1.00000
190 -3.1997 1.00000
191 -3.1801 1.00000
192 -3.1246 1.00000
193 -3.1073 1.00000
194 -3.1026 1.00000
195 -3.0966 1.00000
196 -3.0870 1.00000
197 -3.0212 1.00000
198 -2.9911 1.00000
199 -2.9872 1.00000
200 -2.9824 1.00000
201 -2.9794 1.00000
202 -2.9717 1.00000
203 -2.9515 1.00000
204 -2.9182 1.00000
205 -2.9095 1.00000
206 -2.8785 1.00000
207 -2.8343 1.00000
208 -2.8073 1.00000
209 -2.7998 1.00000
210 -2.7111 1.00000
211 -2.6912 1.00000
212 -2.6847 1.00000
213 -2.4428 1.00000
214 -2.4357 1.00000
215 -2.4253 1.00000
216 -2.3914 1.00000
217 -2.3636 1.00000
218 -2.3550 1.00000
219 -2.3478 1.00000
220 -2.3438 1.00000
221 -2.3408 1.00000
222 -2.3350 1.00000
223 -2.3171 1.00000
224 -2.3064 1.00000
225 -2.3009 1.00000
226 -2.2647 1.00000
227 -2.2506 1.00000
228 -2.2397 1.00000
229 -2.2276 1.00000
230 -2.2157 1.00000
231 -2.2048 1.00000
232 -2.1959 1.00000
233 -2.1911 1.00000
234 -2.1875 1.00000
235 -2.1772 1.00000
236 -2.1705 1.00000
237 -2.1585 1.00000
238 -2.1501 1.00000
239 -2.0844 1.00000
240 -2.0760 1.00000
241 -2.0686 1.00000
242 -2.0646 1.00000
243 -2.0589 1.00000
244 -2.0524 1.00000
245 -2.0360 1.00000
246 -2.0277 1.00000
247 -1.9641 1.00000
248 -1.9395 1.00000
249 -1.9312 1.00000
250 -1.9265 1.00000
251 -1.9218 1.00000
252 -1.9164 1.00000
253 -1.9012 1.00000
254 -1.8944 1.00000
255 -1.8837 1.00000
256 -1.8733 1.00000
257 -1.8663 1.00000
258 -1.8456 1.00000
259 -1.8249 1.00000
260 -1.8186 1.00000
261 -1.8144 1.00000
262 -1.6060 1.00000
263 -1.5837 1.00000
264 -1.5615 1.00000
265 -1.4857 1.00000
266 -1.4794 1.00000
267 -1.4753 1.00000
268 -1.4312 1.00000
269 -1.4225 1.00000
270 -1.4174 1.00000
271 -1.4140 1.00000
272 -1.4102 1.00000
273 -1.3904 1.00000
274 -1.3228 1.00000
275 -1.3177 1.00000
276 -1.2978 1.00000
277 -1.2201 1.00000
278 -1.2105 1.00000
279 -1.2076 1.00000
280 -1.2013 1.00000
281 -1.1980 1.00000
282 -1.1937 1.00000
283 -1.1833 1.00000
284 -1.1728 1.00000
285 -1.1539 1.00000
286 -1.0948 1.00000
287 -1.0738 1.00000
288 -1.0609 1.00000
289 -1.0501 1.00000
290 -1.0485 1.00000
291 -1.0427 1.00000
292 -1.0383 1.00000
293 -1.0347 1.00000
294 -1.0293 1.00000
295 -1.0277 1.00000
296 -1.0207 1.00000
297 -1.0044 1.00000
298 -0.9971 1.00000
299 -0.9922 1.00000
300 -0.9848 1.00000
301 -0.9447 1.00000
302 -0.9248 1.00000
303 -0.8958 1.00000
304 -0.8306 1.00000
305 -0.7590 1.00000
306 -0.7505 1.00000
307 -0.7428 1.00000
308 -0.7339 1.00000
309 -0.7301 1.00000
310 -0.6932 1.00000
311 -0.6385 1.00000
312 -0.6329 1.00000
313 -0.6240 1.00000
314 -0.5678 1.00000
315 -0.5596 1.00000
316 -0.5546 1.00000
317 -0.5516 1.00000
318 -0.5436 1.00000
319 -0.5326 1.00000
320 -0.5233 1.00000
321 -0.5191 1.00000
322 -0.4983 1.00000
323 -0.4646 1.00000
324 -0.4582 1.00000
325 -0.4552 1.00000
326 -0.4506 1.00000
327 -0.4442 1.00000
328 -0.4297 1.00000
329 -0.4160 1.00000
330 -0.4090 1.00000
331 -0.4017 1.00000
332 -0.3964 1.00001
333 -0.3930 1.00001
334 -0.3905 1.00001
335 -0.3868 1.00002
336 -0.3852 1.00002
337 -0.3797 1.00004
338 -0.3736 1.00009
339 -0.3708 1.00012
340 -0.3557 1.00058
341 -0.3520 1.00082
342 -0.3372 1.00293
343 -0.2435 0.81434
344 -0.1148 -0.00447
345 -0.1118 -0.00358
346 -0.1040 -0.00191
347 -0.1005 -0.00142
348 -0.0982 -0.00115
349 -0.0798 -0.00019
350 -0.0569 -0.00001
351 -0.0521 -0.00001
352 -0.0330 -0.00000
353 0.2208 -0.00000
354 0.2252 -0.00000
355 0.2373 -0.00000
356 0.2419 -0.00000
357 0.2434 -0.00000
358 0.2493 -0.00000
359 0.4481 -0.00000
360 0.4576 -0.00000
361 0.4632 -0.00000
362 0.4700 -0.00000
363 0.4736 -0.00000
364 0.4747 -0.00000
365 0.5663 -0.00000
366 0.5969 -0.00000
367 0.6394 -0.00000
368 0.9766 -0.00000
369 0.9890 -0.00000
370 1.0919 -0.00000
371 1.2416 0.00000
372 1.4806 0.00000
373 1.5006 0.00000
374 1.5075 0.00000
375 1.5114 0.00000
376 1.5606 0.00000
377 1.6413 0.00000
378 2.4950 0.00000
379 2.5338 0.00000
380 2.5796 0.00000
381 2.6548 0.00000
382 2.6919 0.00000
383 2.8096 0.00000
384 3.0761 0.00000
385 3.0808 0.00000
386 3.0824 0.00000
387 3.5458 0.00000
388 3.5539 0.00000
389 3.5600 0.00000
390 3.7334 0.00000
391 3.7657 0.00000
392 3.7759 0.00000
393 3.7980 0.00000
394 3.8112 0.00000
395 3.9197 0.00000
396 4.0105 0.00000
397 4.0206 0.00000
398 4.0312 0.00000
399 4.4209 0.00000
400 4.4270 0.00000
401 4.4330 0.00000
402 4.6792 0.00000
403 4.7231 0.00000
404 4.7303 0.00000
405 4.8175 0.00000
406 4.9294 0.00000
407 5.0342 0.00000
408 5.2057 0.00000
409 5.3277 0.00000
410 5.3729 0.00000
411 5.4955 0.00000
412 5.5335 0.00000
413 5.6988 0.00000
414 5.7278 0.00000
415 5.7764 0.00000
416 5.8212 0.00000
417 5.8595 0.00000
418 5.8866 0.00000
419 5.9321 0.00000
420 5.9756 0.00000
421 6.0038 0.00000
422 6.0417 0.00000
423 6.1353 0.00000
424 6.1496 0.00000
425 6.2121 0.00000
426 6.2798 0.00000
427 6.3391 0.00000
428 6.3945 0.00000
429 6.4256 0.00000
430 6.4374 0.00000
431 6.4769 0.00000
432 6.5314 0.00000
433 6.5612 0.00000
434 6.5925 0.00000
435 6.6128 0.00000
436 6.6223 0.00000
437 6.6758 0.00000
438 6.7541 0.00000
439 6.8636 0.00000
440 6.9410 0.00000
441 6.9667 0.00000
442 7.0702 0.00000
443 7.4272 0.00000
444 7.4697 0.00000
445 7.7460 0.00000
446 7.7824 0.00000
447 7.9041 0.00000
448 7.9420 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
-6.697 0.000 -0.001 -0.012 -0.000 -6.793 0.000 -0.001
0.000 -6.580 -0.000 0.001 -0.012 0.000 -6.680 -0.000
-0.001 -0.000 -6.572 -0.000 0.001 -0.001 -0.000 -6.672
-0.012 0.001 -0.000 -6.581 0.000 -0.012 0.001 -0.000
-0.000 -0.012 0.001 0.000 -6.697 -0.000 -0.011 0.001
-6.793 0.000 -0.001 -0.012 -0.000 -6.874 0.000 -0.001
0.000 -6.680 -0.000 0.001 -0.011 0.000 -6.764 -0.000
-0.001 -0.000 -6.672 -0.000 0.001 -0.001 -0.000 -6.756
-0.012 0.001 -0.000 -6.681 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.793 -0.000 -0.011 0.001
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.053 -0.000 0.000 -0.000 0.000 -0.052
-0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000
0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.005
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 -0.005 -0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.697 0.000 -0.001 -0.012 -0.000 -6.793 0.000 -0.001
0.000 -6.580 -0.000 0.001 -0.012 0.000 -6.680 -0.000
-0.001 -0.000 -6.572 -0.000 0.001 -0.001 -0.000 -6.672
-0.012 0.001 -0.000 -6.581 0.000 -0.012 0.001 -0.000
-0.000 -0.012 0.001 0.000 -6.697 -0.000 -0.011 0.001
-6.793 0.000 -0.001 -0.012 -0.000 -6.874 0.000 -0.001
0.000 -6.680 -0.000 0.001 -0.011 0.000 -6.764 -0.000
-0.001 -0.000 -6.672 -0.000 0.001 -0.001 -0.000 -6.756
-0.012 0.001 -0.000 -6.681 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.793 -0.000 -0.011 0.001
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.053 -0.000 0.000 -0.000 0.000 -0.052
-0.000 -0.002 -0.000 0.000 0.001 -0.000 -0.001 -0.000
0.000 -0.000 -0.006 -0.000 0.000 0.000 -0.000 -0.005
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 -0.005 -0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.161 0.002 -0.004 -0.235 0.002 -2.125 -0.003 0.003 0.054 -0.002 0.003 -0.001 0.000 0.000 -0.051 -0.000
0.002 4.030 -0.008 0.009 -0.233 -0.003 -2.227 0.004 -0.005 0.059 0.000 0.000 -0.267 0.000 0.001 0.016
-0.004 -0.008 4.354 -0.002 -0.000 0.003 0.004 -2.773 0.001 0.001 0.855 -0.140 0.000 -0.330 -0.000 -0.000
-0.235 0.009 -0.002 4.009 0.008 0.062 -0.005 0.001 -2.215 -0.006 -0.004 0.000 0.001 0.000 -0.268 -0.000
0.002 -0.233 -0.000 0.008 3.162 -0.002 0.051 0.001 -0.006 -2.127 -0.004 0.001 -0.049 -0.001 0.001 0.003
-2.125 -0.003 0.003 0.062 -0.002 2.722 0.004 -0.002 0.068 0.001 -0.002 0.000 -0.001 -0.001 0.051 0.000
-0.003 -2.227 0.004 -0.005 0.051 0.004 2.253 -0.002 0.003 0.072 -0.001 0.000 0.253 0.000 -0.001 -0.017
0.003 0.004 -2.773 0.001 0.001 -0.002 -0.002 2.968 -0.001 -0.001 -0.742 0.097 -0.001 0.383 0.000 0.000
0.054 -0.005 0.001 -2.215 -0.006 0.068 0.003 -0.001 2.247 0.005 0.004 -0.001 -0.001 -0.000 0.254 0.000
-0.002 0.059 0.001 -0.006 -2.127 0.001 0.072 -0.001 0.005 2.725 0.003 -0.000 0.048 0.001 -0.001 -0.003
0.003 0.000 0.855 -0.004 -0.004 -0.002 -0.001 -0.742 0.004 0.003 2.321 -0.470 0.001 0.190 -0.000 -0.000
-0.001 0.000 -0.140 0.000 0.001 0.000 0.000 0.097 -0.001 -0.000 -0.470 0.118 -0.000 -0.068 0.000 0.000
0.000 -0.267 0.000 0.001 -0.049 -0.001 0.253 -0.001 -0.001 0.048 0.001 -0.000 0.280 -0.000 -0.000 -0.014
0.000 0.000 -0.330 0.000 -0.001 -0.001 0.000 0.383 -0.000 0.001 0.190 -0.068 -0.000 0.154 0.000 0.000
-0.051 0.001 -0.000 -0.268 0.001 0.051 -0.001 0.000 0.254 -0.001 -0.000 0.000 -0.000 0.000 0.280 0.000
-0.000 0.016 -0.000 -0.000 0.003 0.000 -0.017 0.000 0.000 -0.003 -0.000 0.000 -0.014 0.000 0.000 0.001
-0.000 -0.000 0.008 -0.000 0.000 0.000 -0.000 -0.021 0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000
0.003 -0.000 0.000 0.016 -0.000 -0.003 0.000 -0.000 -0.017 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) -37.63761
E6 (eV) : -19.8920
E8 (eV) : -17.7457
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65221 1353.65221 1353.65221
Ewald 385747.22060384985.47166************ -265.32840 183.81552 157.32961
Hartree395931.57198395312.94882************ -131.83313 139.68954 174.18589
E(xc) -2990.20516 -2990.75030 -3010.06950 -0.52554 0.15781 -0.17678
Local ************************799776.27226 372.50181 -318.73562 -336.27529
n-local 307.23282 307.96041 242.32559 -0.52439 -0.32705 -0.37203
augment 3336.11458 3336.24024 3451.53003 0.97923 -0.52585 0.12171
Kinetic 9847.92043 9852.09890 10178.75400 24.59275 -4.51744 5.81738
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61347 -39.54873 -26.57748 0.00589 -0.01491 -0.03598
-------------------------------------------------------------------------------------
Total -68.39986 -67.21060 -0.70084 -0.13176 -0.45800 0.59451
in kB -35.43502 -34.81892 -0.36307 -0.06826 -0.23727 0.30799
external pressure = -23.54 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
11.086899760 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449800 9.601536890 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410480 0.000000000 0.000000000 0.034420552
length of vectors
11.086899760 11.086899762 29.052410480 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.118E+01 0.664E+00 0.286E+04 0.118E+01 -.642E+00 -.286E+04 -.411E-03 -.213E-01 -.102E+01 0.191E-04 0.272E-03 -.182E-02
-.165E+00 -.146E+01 0.287E+04 0.167E+00 0.146E+01 -.286E+04 -.159E-02 -.203E-02 -.102E+01 -.215E-03 -.245E-03 -.179E-02
-.419E+00 -.151E+00 0.287E+04 0.414E+00 0.162E+00 -.287E+04 0.599E-02 -.114E-01 -.105E+01 0.201E-03 0.645E-03 -.174E-02
-.580E+00 -.162E+01 0.287E+04 0.564E+00 0.162E+01 -.287E+04 0.149E-01 -.168E-02 -.110E+01 0.193E-03 0.323E-04 -.157E-02
-.115E+01 0.425E+00 0.286E+04 0.114E+01 -.448E+00 -.286E+04 0.922E-02 0.212E-01 -.105E+01 0.398E-04 0.173E-03 -.173E-02
-.253E+01 -.127E+01 0.286E+04 0.244E+01 0.123E+01 -.286E+04 0.824E-01 0.420E-01 -.108E+01 0.150E-03 -.354E-03 -.203E-02
-.151E+01 0.230E+00 0.287E+04 0.150E+01 -.251E+00 -.287E+04 0.487E-02 0.177E-01 -.108E+01 0.389E-03 0.215E-03 -.205E-02
-.160E+00 -.101E+01 0.286E+04 0.144E+00 0.102E+01 -.286E+04 0.141E-01 -.116E-01 -.105E+01 -.153E-03 -.380E-03 -.176E-02
-.539E-02 0.463E+00 0.287E+04 -.107E-01 -.423E+00 -.287E+04 0.169E-01 -.368E-01 -.108E+01 0.108E-03 0.110E-03 -.168E-02
0.620E+00 0.193E+01 0.286E+04 -.614E+00 -.187E+01 -.286E+04 -.600E-02 -.565E-01 -.106E+01 -.323E-03 0.883E-04 -.145E-02
0.525E+00 0.600E-01 0.287E+04 -.517E+00 -.536E-01 -.286E+04 -.764E-02 -.584E-02 -.108E+01 -.862E-04 -.373E-03 -.179E-02
0.872E+00 0.853E+00 0.287E+04 -.898E+00 -.818E+00 -.287E+04 0.278E-01 -.346E-01 -.108E+01 0.103E-03 0.465E-03 -.140E-02
0.740E+00 -.285E+00 0.287E+04 -.700E+00 0.241E+00 -.286E+04 -.366E-01 0.441E-01 -.107E+01 0.406E-03 -.535E-03 -.215E-02
0.110E+01 0.552E+00 0.287E+04 -.109E+01 -.577E+00 -.287E+04 -.315E-02 0.247E-01 -.105E+01 0.400E-04 0.338E-03 -.189E-02
0.182E+01 -.235E+00 0.286E+04 -.178E+01 0.213E+00 -.286E+04 -.442E-01 0.199E-01 -.105E+01 -.404E-03 -.524E-03 -.193E-02
0.148E+01 0.966E+00 0.286E+04 -.149E+01 -.962E+00 -.286E+04 0.660E-02 -.402E-02 -.985E+00 -.467E-03 0.710E-04 -.146E-02
0.452E+00 -.116E+01 0.106E+04 -.453E+00 0.115E+01 -.105E+04 0.233E-02 0.147E-01 -.361E+00 0.236E-03 -.290E-03 -.606E-02
-.183E+01 0.389E-01 0.106E+04 0.186E+01 -.336E-01 -.106E+04 -.216E-01 -.358E-02 -.362E+00 0.502E-03 0.514E-03 -.604E-02
-.225E+01 -.215E+01 0.105E+04 0.226E+01 0.215E+01 -.105E+04 -.632E-02 -.508E-02 -.377E+00 -.223E-03 0.202E-03 -.615E-02
0.417E+01 0.456E-01 0.105E+04 -.416E+01 -.593E-01 -.105E+04 -.120E-04 0.824E-02 -.350E+00 0.152E-03 0.296E-03 -.571E-02
-.927E-01 0.190E+01 0.105E+04 0.757E-01 -.189E+01 -.105E+04 0.137E-01 -.927E-02 -.352E+00 -.395E-03 -.431E-03 -.618E-02
0.384E+01 0.415E+01 0.105E+04 -.381E+01 -.412E+01 -.104E+04 -.390E-01 -.259E-01 -.411E+00 -.496E-03 0.139E-03 -.583E-02
0.431E+00 -.840E+00 0.106E+04 -.405E+00 0.881E+00 -.106E+04 -.211E-01 -.370E-01 -.341E+00 -.127E-03 -.335E-03 -.606E-02
0.514E+00 0.111E+01 0.105E+04 -.397E+00 -.105E+01 -.104E+04 -.102E+00 -.495E-01 -.450E+00 0.475E-03 -.156E-04 -.615E-02
-.359E+01 -.467E+00 0.107E+04 0.358E+01 0.478E+00 -.107E+04 0.619E-02 -.625E-02 -.338E+00 -.118E-03 0.912E-03 -.580E-02
-.662E+00 -.464E+01 0.107E+04 0.665E+00 0.461E+01 -.107E+04 0.117E-02 0.400E-01 -.391E+00 -.118E-03 0.263E-03 -.563E-02
0.143E+01 -.875E+00 0.106E+04 -.145E+01 0.857E+00 -.106E+04 0.162E-01 0.156E-01 -.296E+00 -.533E-03 0.671E-03 -.541E-02
0.228E+01 -.298E+01 0.106E+04 -.230E+01 0.292E+01 -.106E+04 0.240E-01 0.426E-01 -.346E+00 0.105E-03 -.205E-03 -.558E-02
-.325E+01 0.234E+01 0.106E+04 0.322E+01 -.232E+01 -.106E+04 0.293E-01 -.139E-01 -.428E+00 0.393E-03 -.203E-03 -.639E-02
-.848E-01 0.132E+01 0.106E+04 0.674E-01 -.131E+01 -.106E+04 0.211E-01 -.104E-01 -.372E+00 0.176E-03 -.776E-03 -.631E-02
-.771E+00 0.434E+01 0.106E+04 0.698E+00 -.434E+01 -.106E+04 0.630E-01 -.546E-03 -.350E+00 -.371E-03 -.445E-04 -.600E-02
-.321E+00 -.174E+01 0.106E+04 0.333E+00 0.176E+01 -.106E+04 -.793E-02 -.189E-01 -.343E+00 0.345E-03 -.684E-03 -.616E-02
0.515E+01 0.146E+02 -.758E+03 -.531E+01 -.145E+02 0.758E+03 0.151E+00 -.801E-01 0.105E+00 -.631E-03 0.668E-03 -.520E-02
0.121E+02 -.108E+02 -.763E+03 -.121E+02 0.107E+02 0.763E+03 0.102E-01 0.919E-01 0.250E+00 0.154E-03 0.927E-04 -.562E-02
0.157E+02 0.963E+01 -.800E+03 -.154E+02 -.947E+01 0.800E+03 -.296E+00 -.160E+00 -.379E-01 0.333E-03 0.379E-03 -.548E-02
0.571E+01 -.527E+01 -.778E+03 -.571E+01 0.526E+01 0.778E+03 -.415E-02 0.131E-01 0.403E+00 0.464E-03 0.726E-05 -.587E-02
-.146E+01 0.148E+02 -.774E+03 0.150E+01 -.148E+02 0.774E+03 -.353E-01 -.124E-01 0.447E+00 -.365E-03 -.291E-03 -.565E-02
-.124E+01 -.155E+01 -.785E+03 0.127E+01 0.156E+01 0.784E+03 -.210E-01 -.268E-03 0.442E+00 -.175E-03 -.300E-03 -.592E-02
0.394E+01 0.108E+02 -.782E+03 -.395E+01 -.108E+02 0.782E+03 0.118E-01 0.263E-01 0.400E+00 -.441E-03 0.187E-04 -.572E-02
0.566E+01 -.591E+01 -.774E+03 -.562E+01 0.593E+01 0.773E+03 -.414E-01 -.897E-02 0.501E+00 0.328E-03 -.772E-03 -.608E-02
-.119E+02 -.811E+01 -.769E+03 0.119E+02 0.809E+01 0.768E+03 -.145E-02 0.278E-01 0.405E+00 -.200E-03 0.403E-03 -.547E-02
-.140E+02 0.107E+02 -.745E+03 0.140E+02 -.108E+02 0.745E+03 -.145E-02 0.896E-01 0.449E+00 -.177E-03 0.719E-03 -.519E-02
-.611E+01 -.134E+02 -.733E+03 0.612E+01 0.135E+02 0.733E+03 -.590E-02 -.295E-01 0.350E+00 -.416E-03 0.674E-03 -.538E-02
-.455E+01 0.437E+01 -.776E+03 0.459E+01 -.443E+01 0.775E+03 -.474E-01 0.689E-01 0.496E+00 0.479E-03 0.405E-03 -.543E-02
-.589E+01 -.988E+01 -.774E+03 0.588E+01 0.989E+01 0.774E+03 0.103E-01 -.154E-01 0.459E+00 -.502E-03 -.208E-03 -.581E-02
0.123E+01 0.117E+01 -.784E+03 -.125E+01 -.113E+01 0.783E+03 0.207E-01 -.382E-01 0.449E+00 0.408E-03 -.493E-03 -.569E-02
0.139E+01 -.148E+02 -.759E+03 -.145E+01 0.148E+02 0.759E+03 0.613E-01 -.525E-01 0.551E+00 0.352E-03 -.704E-03 -.591E-02
-.356E+01 0.487E+01 -.783E+03 0.357E+01 -.487E+01 0.783E+03 -.843E-02 0.609E-02 0.375E+00 0.401E-03 -.605E-03 -.579E-02
-.259E+02 0.270E+02 -.239E+04 0.262E+02 -.272E+02 0.239E+04 -.236E+00 0.229E+00 0.199E+01 -.467E-03 0.711E-03 -.152E-02
0.112E+02 0.755E+02 -.258E+04 -.112E+02 -.758E+02 0.257E+04 -.847E-01 0.354E+00 0.994E+00 -.518E-03 0.598E-03 -.138E-02
0.630E+02 0.370E+02 -.247E+04 -.635E+02 -.374E+02 0.247E+04 0.434E+00 0.342E+00 0.229E+01 0.163E-03 0.231E-03 -.143E-02
-.289E+02 0.591E+02 -.259E+04 0.290E+02 -.591E+02 0.259E+04 -.232E-01 0.801E-01 0.623E+00 -.540E-04 0.400E-03 -.113E-02
0.115E+02 -.848E+02 -.251E+04 -.114E+02 0.853E+02 0.251E+04 -.128E+00 -.495E+00 0.849E+00 0.230E-03 -.513E-03 -.195E-02
0.512E+01 -.213E+02 -.262E+04 -.515E+01 0.214E+02 0.262E+04 0.199E-01 -.174E-01 0.892E+00 0.420E-03 -.509E-03 -.168E-02
0.445E+02 -.473E+02 -.258E+04 -.446E+02 0.475E+02 0.258E+04 0.150E+00 -.261E+00 0.728E+00 0.395E-03 -.642E-03 -.179E-02
0.280E+01 0.999E+01 -.263E+04 -.280E+01 -.100E+02 0.263E+04 0.223E-02 0.399E-01 0.946E+00 -.833E-04 -.234E-03 -.144E-02
0.276E+02 0.374E+02 -.262E+04 -.277E+02 -.376E+02 0.262E+04 0.115E+00 0.272E+00 0.110E+01 0.194E-03 0.288E-03 -.149E-02
0.297E+02 0.917E+01 -.261E+04 -.300E+02 -.918E+01 0.261E+04 0.291E+00 0.120E-01 0.107E+01 0.453E-03 0.838E-04 -.152E-02
-.103E+02 0.189E+02 -.263E+04 0.103E+02 -.189E+02 0.263E+04 -.246E-02 0.128E-01 0.935E+00 0.376E-03 0.113E-03 -.131E-02
-.589E+02 0.121E+02 -.256E+04 0.591E+02 -.121E+02 0.256E+04 -.181E+00 0.717E-02 0.706E+00 -.144E-03 0.359E-03 -.133E-02
-.628E+01 -.193E+01 -.263E+04 0.629E+01 0.192E+01 0.263E+04 -.169E-01 0.147E-01 0.958E+00 -.447E-03 0.987E-05 -.166E-02
-.435E+02 -.642E+02 -.255E+04 0.436E+02 0.642E+02 0.255E+04 -.920E-01 -.172E-01 0.371E+00 -.548E-03 -.169E-03 -.176E-02
-.144E+01 -.339E+02 -.262E+04 0.149E+01 0.340E+02 0.262E+04 -.525E-01 -.113E-01 0.931E+00 0.111E-03 -.424E-03 -.180E-02
-.141E+02 -.240E+02 -.262E+04 0.141E+02 0.240E+02 0.262E+04 0.183E-01 0.218E-02 0.957E+00 -.816E-04 -.313E-03 -.164E-02
-.571E+02 0.795E+02 -.281E+03 0.617E+02 -.858E+02 0.279E+03 -.479E+01 0.631E+01 0.143E+01 -.202E-04 0.100E-04 0.419E-04
-.484E+02 -.737E+02 -.269E+03 0.521E+02 0.798E+02 0.267E+03 -.375E+01 -.625E+01 0.267E+01 -.216E-04 0.149E-04 0.180E-04
-.428E+02 0.612E+01 -.311E+03 0.502E+02 -.659E+01 0.312E+03 -.751E+01 0.418E+00 -.999E+00 -.593E-05 0.562E-05 0.339E-04
0.386E+02 -.865E+02 -.316E+03 -.409E+02 0.940E+02 0.317E+03 0.221E+01 -.774E+01 -.506E+00 -.429E-05 0.653E-06 0.526E-04
0.297E+00 0.331E+02 -.174E+04 -.360E+02 -.330E+02 0.175E+04 0.359E+02 -.393E-01 -.180E+02 -.161E-03 0.717E-04 0.955E-04
0.146E+03 0.479E+02 -.187E+04 -.172E+03 -.826E+02 0.187E+04 0.256E+02 0.348E+02 -.208E+01 -.689E-04 0.108E-04 0.254E-03
-.308E+03 0.322E+02 -.145E+04 0.355E+03 -.331E+02 0.144E+04 -.479E+02 0.914E+00 0.786E+01 0.196E-04 -.115E-04 0.104E-02
0.147E+03 -.246E+03 -.145E+04 -.172E+03 0.289E+03 0.146E+04 0.250E+02 -.426E+02 -.605E+01 -.108E-03 0.635E-04 0.112E-02
0.862E+02 0.204E+03 -.149E+04 -.901E+02 -.211E+03 0.150E+04 0.475E+01 0.701E+01 -.198E+01 -.641E-04 -.272E-04 0.106E-02
-----------------------------------------------------------------------------------------------
-.296E+02 0.674E+01 0.182E+02 -.242E-12 0.313E-12 0.130E-10 0.296E+02 -.674E+01 -.180E+02 -.417E-03 0.133E-03 -.235E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05622 6.38917 29.04807 -0.000079 0.000638 -0.032124
9.67146 8.78774 29.04570 0.000878 -0.002225 -0.028191
8.28665 6.38959 29.04665 0.000522 0.000398 -0.039672
6.89951 8.79015 29.04164 -0.000252 -0.000083 -0.041305
12.44329 3.98758 0.00332 0.000297 -0.001015 -0.024125
11.05722 1.58875 29.04724 -0.003104 -0.000973 -0.039257
9.67218 3.98716 29.04460 0.000009 -0.002864 -0.041189
2.74282 1.58910 0.00514 -0.001308 -0.000348 -0.026460
15.21334 8.79060 29.04179 0.000913 0.002901 -0.036240
13.82726 6.38859 29.04973 0.000122 0.002606 -0.026946
12.44262 8.78843 29.04436 0.000933 0.000257 -0.036541
5.51293 6.38939 29.04565 0.002101 0.000514 -0.032184
8.28647 1.58611 29.04609 0.003780 -0.000204 -0.040292
6.89950 3.98668 29.04559 0.002182 0.000194 -0.027397
5.51296 1.58638 0.00159 0.002740 -0.002282 -0.028572
4.12630 3.98682 0.00284 0.000806 0.000451 -0.035117
12.44329 7.18571 2.28676 0.001600 -0.003117 0.018275
11.05997 4.78732 2.28758 0.005454 0.002176 0.011068
9.67311 7.18683 2.28934 0.001428 0.001674 0.019523
13.83345 4.78492 2.30147 0.007693 -0.005041 0.039003
11.05691 9.58679 2.28781 -0.003576 0.001514 0.017376
4.13032 2.39100 2.30671 -0.007175 0.007265 0.028385
8.28932 9.58949 2.28524 0.004255 0.003597 0.013597
12.45495 2.39205 2.30071 0.015588 0.009747 0.029062
8.28732 4.78618 2.27928 0.003207 0.005782 0.007641
6.90139 7.18920 2.27903 0.004016 0.002216 0.012572
5.51315 4.78600 2.28770 -0.008004 -0.001426 0.026123
15.21472 7.18491 2.28127 0.002085 -0.009704 0.018278
9.67527 2.38688 2.28621 0.006050 -0.000634 0.014251
13.82951 9.58976 2.28508 0.003792 0.003737 0.010388
6.89568 2.38813 2.28700 -0.009291 0.005508 0.014647
16.60354 9.59319 2.28023 0.004213 0.003638 0.009228
5.50480 3.18863 4.55893 -0.010310 -0.002523 -0.001505
4.13053 5.58395 4.55554 0.001677 0.008909 0.015601
2.75950 3.19319 4.59171 0.002404 0.007425 0.027506
12.44273 5.58370 4.54960 -0.000246 0.004355 0.019165
6.90250 0.78649 4.54354 0.004239 0.006491 0.009456
11.06160 7.98487 4.54439 0.003869 0.007760 0.010438
4.12813 0.78065 4.55181 -0.000775 0.004176 0.017439
13.83406 7.98983 4.53500 0.000889 0.004402 0.012868
9.67504 5.57968 4.54329 0.000326 0.005167 0.006664
8.29135 3.17770 4.52887 0.000346 0.007199 0.006240
6.90686 5.59217 4.52636 -0.001896 0.005023 0.013251
11.06666 3.18038 4.54324 -0.005664 0.008278 0.016781
8.28615 7.98956 4.53848 -0.000011 0.001717 0.013390
1.36083 0.79024 4.54462 -0.003919 0.002672 0.009821
5.51366 7.99687 4.52445 -0.001071 -0.000846 0.014034
9.67641 0.78677 4.54600 -0.001355 0.004807 0.009640
6.90806 3.98110 6.77818 0.007555 0.000348 -0.041818
5.51655 1.56308 6.84380 0.001082 0.013571 -0.008747
4.10800 3.98906 6.91047 0.011780 -0.003177 -0.004921
8.28997 1.57625 6.85177 -0.004293 0.016844 -0.002969
5.52631 6.41126 6.80913 -0.003622 -0.005871 0.008691
15.21751 8.78833 6.84306 -0.002388 0.007676 -0.013277
13.81653 6.40368 6.83450 0.001500 0.001903 -0.002034
12.44515 8.78266 6.84568 0.000298 0.009577 -0.011246
2.73711 1.56530 6.85853 -0.005028 0.003491 -0.008181
12.42358 3.98418 6.85661 -0.005181 0.004439 -0.012114
11.05848 1.57982 6.85093 -0.009955 0.008501 -0.012030
9.68017 3.98056 6.84135 -0.022523 0.013434 0.008656
9.67411 8.77842 6.84863 -0.005048 0.002282 -0.015266
8.29799 6.38942 6.84288 -0.019311 -0.014970 0.019603
6.90435 8.78476 6.84013 -0.003812 -0.000706 -0.014471
11.05619 6.38406 6.85020 -0.007992 0.006743 -0.015753
7.62502 3.47681 9.31319 -0.106557 0.054274 -0.055988
7.52233 5.02446 9.14903 -0.117668 -0.154412 0.064217
5.28019 4.31210 9.33791 -0.140072 -0.057623 -0.041342
4.04803 5.28791 9.26911 -0.007691 -0.208829 -0.015294
7.02549 4.23699 9.49573 0.186152 0.050499 -0.163362
4.29057 4.33587 9.20832 0.047805 0.084246 -0.047525
8.69334 4.34308 11.75396 -0.729843 0.040751 0.355625
6.55414 5.59440 12.15336 0.071631 -0.032627 -0.008365
7.24641 4.32951 11.99292 0.832800 0.059731 0.083313
-----------------------------------------------------------------------------------
total drift: 0.000154 0.000243 -0.000377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.5040808303 eV
energy without entropy= -455.5052200683 energy(sigma->0) = -455.50446058
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.204 7.792
5 0.376 0.215 7.202 7.792
6 0.376 0.214 7.204 7.794
7 0.375 0.214 7.203 7.792
8 0.376 0.215 7.202 7.792
9 0.375 0.213 7.205 7.793
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.214 7.202 7.792
17 0.366 0.273 7.197 7.836
18 0.366 0.274 7.198 7.837
19 0.366 0.274 7.197 7.836
20 0.365 0.273 7.198 7.836
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.197 7.837
23 0.366 0.274 7.198 7.837
24 0.365 0.273 7.200 7.838
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.200 7.838
29 0.366 0.274 7.195 7.836
30 0.365 0.273 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.365 0.274 7.196 7.835
33 0.366 0.275 7.196 7.836
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.831
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.367 0.274 7.197 7.838
43 0.367 0.275 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.274 7.199 7.839
48 0.365 0.273 7.199 7.837
49 0.372 0.225 7.214 7.811
50 0.374 0.212 7.210 7.797
51 0.353 0.229 7.178 7.760
52 0.376 0.215 7.206 7.797
53 0.377 0.216 7.215 7.807
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.210 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.207 7.794
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.204 7.798
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.206 7.802
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.150 0.620 0.347 2.117
66 1.139 0.617 0.340 2.096
67 1.139 0.677 0.337 2.154
68 1.161 0.617 0.344 2.123
69 0.147 0.641 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.622 0.000 0.777
72 0.155 0.623 0.000 0.778
73 0.523 0.692 0.108 1.323
--------------------------------------------------
tot 29.41 21.38 462.31 513.10
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): 6033.939
User time (sec): 4819.012
System time (sec): 1214.928
Elapsed time (sec): 6045.905
Maximum memory used (kb): 217976.
Average memory used (kb): N/A
Minor page faults: 340919
Major page faults: 0
Voluntary context switches: 3390