./iterations/neb0_image01_iter13_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 2024.09.18 05:49:50
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.664 0.665 0.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.414 0.915 0.000- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.414 0.665 0.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.79 26 2.79
19 2.79
4 0.164 0.915 0.000- 8 2.77 6 2.77 2 2.77 12 2.77 9 2.77 3 2.77 32 2.79 23 2.79
26 2.79
5 0.914 0.415 0.000- 8 2.77 7 2.77 6 2.77 16 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.914 0.165 0.000- 13 2.77 9 2.77 7 2.77 5 2.77 4 2.77 8 2.77 29 2.79 32 2.79
24 2.80
7 0.664 0.415 0.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 18 2.79 29 2.79
25 2.79
8 0.164 0.165 0.000- 4 2.77 5 2.77 6 2.77 16 2.77 2 2.77 15 2.77 23 2.79 24 2.79
22 2.80
9 0.914 0.915 0.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.914 0.665 0.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.664 0.915 0.000- 15 2.77 10 2.77 1 2.77 13 2.77 2 2.77 9 2.77 21 2.79 30 2.79
17 2.79
12 0.164 0.665 0.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 0.000- 9 2.77 6 2.77 11 2.77 7 2.77 15 2.77 14 2.77 30 2.79 29 2.79
31 2.80
14 0.414 0.415 0.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.414 0.165 0.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 12 2.77 14 2.77 10 2.77 27 2.79 22 2.80
20 2.80
17 0.748 0.748 0.079- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
18 0.748 0.498 0.079- 36 2.76 41 2.76 44 2.76 17 2.77 19 2.77 24 2.77 29 2.77 25 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.498 0.748 0.079- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77
23 2.77 3 2.79 1 2.79 2 2.79
20 0.998 0.498 0.079- 36 2.76 34 2.76 22 2.77 27 2.77 24 2.77 28 2.77 17 2.77 18 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.498 0.998 0.079- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.79 2 2.79 11 2.79
22 0.248 0.249 0.079- 33 2.76 39 2.76 24 2.77 20 2.77 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.248 0.998 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 32 2.77 26 2.77
22 2.77 8 2.79 2 2.79 4 2.79
24 0.998 0.249 0.079- 44 2.75 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.78 32 2.78
35 2.78 8 2.79 5 2.79 6 2.80
25 0.498 0.499 0.079- 43 2.76 41 2.76 42 2.76 26 2.77 19 2.77 31 2.77 18 2.77 27 2.77
29 2.77 14 2.79 3 2.79 7 2.79
26 0.248 0.748 0.079- 47 2.76 45 2.76 43 2.76 25 2.77 19 2.77 32 2.77 28 2.77 23 2.77
27 2.77 12 2.79 3 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 34 2.76 20 2.77 22 2.77 33 2.77 28 2.77 31 2.77 25 2.77
26 2.77 16 2.79 14 2.80 12 2.80
28 0.998 0.748 0.079- 40 2.75 47 2.76 27 2.77 20 2.77 34 2.77 26 2.77 17 2.77 32 2.78
30 2.78 12 2.79 10 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.748 0.998 0.079- 37 2.76 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.78 9 2.79 13 2.79 11 2.79
31 0.497 0.249 0.079- 42 2.75 37 2.76 22 2.77 27 2.77 33 2.77 21 2.77 25 2.77 30 2.77
29 2.78 15 2.79 14 2.79 13 2.80
32 0.998 0.998 0.079- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 26 2.77 23 2.77 28 2.78
24 2.78 9 2.79 4 2.79 6 2.79
33 0.331 0.331 0.157- 35 2.75 22 2.76 34 2.76 27 2.77 31 2.77 39 2.77 43 2.78 37 2.78
49 2.78 42 2.78 50 2.80 51 2.82
34 0.082 0.581 0.157- 35 2.76 27 2.76 33 2.76 20 2.76 28 2.77 43 2.77 47 2.77 40 2.77
36 2.77 53 2.79 55 2.79 51 2.83
35 0.082 0.332 0.157- 33 2.75 34 2.76 22 2.77 39 2.77 36 2.77 20 2.78 24 2.78 44 2.78
46 2.78 58 2.79 57 2.79 51 2.80
36 0.831 0.581 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.80
37 0.582 0.081 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 56 2.81 52 2.81
38 0.582 0.831 0.156- 17 2.76 19 2.76 21 2.76 39 2.77 36 2.77 40 2.77 37 2.77 45 2.77
41 2.78 61 2.80 56 2.80 64 2.81
39 0.332 0.081 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 35 2.77 46 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.832 0.831 0.156- 28 2.75 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 56 2.80 54 2.80
41 0.582 0.581 0.157- 25 2.76 18 2.76 19 2.77 43 2.77 42 2.77 36 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.75 25 2.76 48 2.77 37 2.77 44 2.77 41 2.77 49 2.77
43 2.78 33 2.78 60 2.81 52 2.82
43 0.331 0.581 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.78 53 2.79 62 2.81
44 0.832 0.331 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 48 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.331 0.831 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 38 2.77
41 2.77 63 2.80 61 2.80 62 2.82
46 0.081 0.081 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.081 0.831 0.156- 28 2.76 26 2.76 32 2.76 40 2.77 48 2.77 46 2.77 45 2.77 34 2.77
43 2.77 53 2.79 54 2.80 63 2.80
48 0.831 0.081 0.157- 32 2.76 30 2.76 42 2.77 29 2.77 47 2.77 37 2.77 46 2.77 44 2.77
40 2.77 59 2.80 54 2.80 52 2.80
49 0.418 0.413 0.235- 66 2.71 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 50 2.79
51 2.80 53 2.80
50 0.417 0.162 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 37 2.79 49 2.79 51 2.79 39 2.79
33 2.80
51 0.165 0.414 0.237- 58 2.79 55 2.79 57 2.79 50 2.79 49 2.80 53 2.80 35 2.80 33 2.82
34 2.83
52 0.666 0.164 0.236- 49 2.76 54 2.76 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.165 0.666 0.235- 63 2.75 54 2.76 62 2.77 47 2.79 43 2.79 34 2.79 51 2.80 55 2.80
49 2.80
54 0.915 0.914 0.236- 53 2.76 52 2.76 59 2.77 55 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.913 0.665 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 36 2.79 51 2.79 40 2.79 34 2.79
53 2.80
56 0.665 0.914 0.236- 55 2.75 50 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.80
37 2.81
57 0.165 0.162 0.235- 63 2.75 59 2.77 61 2.77 50 2.78 51 2.79 58 2.79 46 2.79 35 2.79
39 2.80
58 0.914 0.414 0.236- 60 2.75 64 2.76 59 2.76 55 2.79 51 2.79 35 2.79 44 2.79 57 2.79
36 2.80
59 0.915 0.164 0.236- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.666 0.414 0.236- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 44 2.81 41 2.81
42 2.81
61 0.416 0.913 0.236- 62 2.76 50 2.76 64 2.76 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.416 0.664 0.236- 66 2.74 64 2.76 61 2.76 53 2.77 49 2.77 60 2.77 63 2.77 41 2.81
43 2.81 45 2.82
63 0.165 0.914 0.236- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 47 2.80
46 2.81
64 0.665 0.664 0.236- 55 2.76 62 2.76 61 2.76 58 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.496 0.369 0.327- 69 0.89 66 1.60 67 2.34
66 0.414 0.533 0.316- 69 1.02 65 1.60 67 2.31 49 2.71 62 2.74
67 0.255 0.457 0.323- 70 1.00 68 1.55 66 2.31 65 2.34
68 0.096 0.563 0.322- 70 0.97 67 1.55
69 0.416 0.448 0.330- 65 0.89 66 1.02
70 0.164 0.466 0.315- 68 0.97 67 1.00
71 0.565 0.443 0.395-
72 0.298 0.574 0.411-
73 0.429 0.447 0.405-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
position of ions in fractional coordinates (direct lattice)
0.664300820 0.665190670 0.000238190
0.414385200 0.915081730 0.000217550
0.414385280 0.665166880 0.000251950
0.164350420 0.915185420 0.000166330
0.914353400 0.415073210 0.000258760
0.914320730 0.165111690 0.000173600
0.664386550 0.415103170 0.000179530
0.164308110 0.165137330 0.000248520
0.914292830 0.915250170 0.000213500
0.914288590 0.665221210 0.000248530
0.664349790 0.915143600 0.000191860
0.164342810 0.665194380 0.000263050
0.664477250 0.165061010 0.000189870
0.414433100 0.415112430 0.000264190
0.414430880 0.165080870 0.000255750
0.164359690 0.415125890 0.000211600
0.747763110 0.748273880 0.078983370
0.747798170 0.498440840 0.078948540
0.497746910 0.748379720 0.079072430
0.998107810 0.498248600 0.079191040
0.497632190 0.998382740 0.078971080
0.247525910 0.248751050 0.079160210
0.247809750 0.998468790 0.078924700
0.998087710 0.248740290 0.079159270
0.497640080 0.498524250 0.078974080
0.247766130 0.748407700 0.078990160
0.247543110 0.498296420 0.079155600
0.997951430 0.747994190 0.079016300
0.747887580 0.248318460 0.078958260
0.747742390 0.998479350 0.078974330
0.497279840 0.248603250 0.079032630
0.997755830 0.998437890 0.078943630
0.330624200 0.331448100 0.156830520
0.081649690 0.580995580 0.156840990
0.082331060 0.331878550 0.157374150
0.831318230 0.581117650 0.156443870
0.581655540 0.081385170 0.156332130
0.581579560 0.831187890 0.156410540
0.331533150 0.080908550 0.156412580
0.831560960 0.831356680 0.156258240
0.581539650 0.580865240 0.156509910
0.581919640 0.330785380 0.156177900
0.331449520 0.581423210 0.156486550
0.831699370 0.330968700 0.156326120
0.331285970 0.831194750 0.156435190
0.081149040 0.081368640 0.156277670
0.081053910 0.831447970 0.156284170
0.831435810 0.081279660 0.156552080
0.417534080 0.413229300 0.234565170
0.416690030 0.161852430 0.235363320
0.164873890 0.413925310 0.237094380
0.665674080 0.163510830 0.235984990
0.165181760 0.666165050 0.235140520
0.914860760 0.914230680 0.235590200
0.913096710 0.665320620 0.235191010
0.665287180 0.913682280 0.235557370
0.165465480 0.161986570 0.235437890
0.913617770 0.413854880 0.235503200
0.915178370 0.163687140 0.235645880
0.665707770 0.413699910 0.235827330
0.415544070 0.913164320 0.235594340
0.415746050 0.663865280 0.236166810
0.165368480 0.913765680 0.235529210
0.664871430 0.663849530 0.235676650
0.496169620 0.369447630 0.326889210
0.414490920 0.532680610 0.316110610
0.255251480 0.457367320 0.323466190
0.096397600 0.562661100 0.321548910
0.415746660 0.447790480 0.330128870
0.164063410 0.465737150 0.314904580
0.565322020 0.443309500 0.395420290
0.297690050 0.573529100 0.410730570
0.428745800 0.447407910 0.404732840
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065514 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716665 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716665 0.034716665 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66430082 0.66519067 0.00023819
0.41438520 0.91508173 0.00021755
0.41438528 0.66516688 0.00025195
0.16435042 0.91518542 0.00016633
0.91435340 0.41507321 0.00025876
0.91432073 0.16511169 0.00017360
0.66438655 0.41510317 0.00017953
0.16430811 0.16513733 0.00024852
0.91429283 0.91525017 0.00021350
0.91428859 0.66522121 0.00024853
0.66434979 0.91514360 0.00019186
0.16434281 0.66519438 0.00026305
0.66447725 0.16506101 0.00018987
0.41443310 0.41511243 0.00026419
0.41443088 0.16508087 0.00025575
0.16435969 0.41512589 0.00021160
0.74776311 0.74827388 0.07898337
0.74779817 0.49844084 0.07894854
0.49774691 0.74837972 0.07907243
0.99810781 0.49824860 0.07919104
0.49763219 0.99838274 0.07897108
0.24752591 0.24875105 0.07916021
0.24780975 0.99846879 0.07892470
0.99808771 0.24874029 0.07915927
0.49764008 0.49852425 0.07897408
0.24776613 0.74840770 0.07899016
0.24754311 0.49829642 0.07915560
0.99795143 0.74799419 0.07901630
0.74788758 0.24831846 0.07895826
0.74774239 0.99847935 0.07897433
0.49727984 0.24860325 0.07903263
0.99775583 0.99843789 0.07894363
0.33062420 0.33144810 0.15683052
0.08164969 0.58099558 0.15684099
0.08233106 0.33187855 0.15737415
0.83131823 0.58111765 0.15644387
0.58165554 0.08138517 0.15633213
0.58157956 0.83118789 0.15641054
0.33153315 0.08090855 0.15641258
0.83156096 0.83135668 0.15625824
0.58153965 0.58086524 0.15650991
0.58191964 0.33078538 0.15617790
0.33144952 0.58142321 0.15648655
0.83169937 0.33096870 0.15632612
0.33128597 0.83119475 0.15643519
0.08114904 0.08136864 0.15627767
0.08105391 0.83144797 0.15628417
0.83143581 0.08127966 0.15655208
0.41753408 0.41322930 0.23456517
0.41669003 0.16185243 0.23536332
0.16487389 0.41392531 0.23709438
0.66567408 0.16351083 0.23598499
0.16518176 0.66616505 0.23514052
0.91486076 0.91423068 0.23559020
0.91309671 0.66532062 0.23519101
0.66528718 0.91368228 0.23555737
0.16546548 0.16198657 0.23543789
0.91361777 0.41385488 0.23550320
0.91517837 0.16368714 0.23564588
0.66570777 0.41369991 0.23582733
0.41554407 0.91316432 0.23559434
0.41574605 0.66386528 0.23616681
0.16536848 0.91376568 0.23552921
0.66487143 0.66384953 0.23567665
0.49616962 0.36944763 0.32688921
0.41449092 0.53268061 0.31611061
0.25525148 0.45736732 0.32346619
0.09639760 0.56266110 0.32154891
0.41574666 0.44779048 0.33012887
0.16406341 0.46573715 0.31490458
0.56532202 0.44330950 0.39542029
0.29769005 0.57352910 0.41073057
0.42874580 0.44740791 0.40473284
position of ions in cartesian coordinates (Angst):
11.05248754 6.38685270 0.00691999
9.66695667 8.78619091 0.00632035
8.28156715 6.38662428 0.00731975
6.89542095 8.78718649 0.00483229
12.43828184 3.98534070 0.00751760
11.05227052 1.58532597 0.00504350
9.66709055 3.98562836 0.00521578
2.73709801 1.58557215 0.00722011
15.21031613 8.78780819 0.00620269
13.82424616 6.38714593 0.00722040
12.43863196 8.78678495 0.00557400
5.50952383 6.38688832 0.00764224
8.28199999 1.58483936 0.00551618
6.89593306 3.98571727 0.00767536
5.50987107 1.58503005 0.00743015
4.12346888 3.98584651 0.00614749
12.43839317 7.18457920 2.29465731
11.05384499 4.78579807 2.29364541
9.66707537 7.18559542 2.29724471
13.82793717 4.78395227 2.30069062
11.05168265 9.58600862 2.29430025
4.12323386 2.38839236 2.29979493
8.28240334 9.58683483 2.29295280
12.44457756 2.38828905 2.29976763
8.28082973 4.78659893 2.29438741
6.89571866 7.18586407 2.29485457
5.50676676 4.78441141 2.29966100
15.21065552 7.18189374 2.29561400
9.66829543 2.38423883 2.29392780
13.82516489 9.58693622 2.29439467
6.89141129 2.38697325 2.29608843
16.59680897 9.58653814 2.29350276
5.50296319 3.18241113 4.55630468
4.12596169 5.57845044 4.55660886
2.75254825 3.18654411 4.57209844
12.43813825 5.57962250 4.54507157
6.89991119 0.78142270 4.54182525
11.05556247 7.98068111 4.54410325
4.12418724 0.77684642 4.54416252
13.82801685 7.98230176 4.53967857
9.66746898 5.57719898 4.54699019
8.28537676 3.17604800 4.53734450
6.89783788 5.58255635 4.54631152
11.05567579 3.17780815 4.54165065
8.28062059 7.98074698 4.54481939
1.35075423 0.78126399 4.54024306
5.50772657 7.98317828 4.54043190
9.66861509 0.78040965 4.54821533
6.91987428 3.96763633 6.81468366
5.51702135 1.55403206 6.83787184
4.12251441 3.97431910 6.88816331
8.28667578 1.56995525 6.85593286
5.52420604 6.39620824 6.83139897
15.21096122 8.77801952 6.84446325
13.81158298 6.38810042 6.83286582
12.44092396 8.77275403 6.84350946
2.73246357 1.55532001 6.84003828
12.42337224 3.97364286 6.84193569
11.05388217 1.57164810 6.84608089
9.67395988 3.97215491 6.85135245
9.66917588 8.76778082 6.84458353
8.28943852 6.37412692 6.86121516
6.89883783 8.77355480 6.84269135
11.05137930 6.37397569 6.84697484
7.54899714 3.54726502 9.49691959
7.54830740 5.11455248 9.18377528
5.36534027 4.39142915 9.39747261
4.18783402 5.40241126 9.34177100
7.09164550 4.29947677 9.59103953
4.40074503 4.47179238 9.14873720
8.72513241 4.25645248 11.48791268
6.47978943 5.50676076 11.93271322
7.23364490 4.29580351 11.75846470
--------------------------------------------------------------------------------------------------------
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 4705 (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) : 0.4225030E+04 (-0.2538720E+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 -0.000147 electrons x Angstroem
Tr[quadrupol] -14411.552358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010513 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64171205
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -402062.21353785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03679863
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00028094
eigenvalues EBANDS = 2463.90997436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4225.03012832 eV
energy without entropy = 4225.02984738 energy(sigma->0) = 4225.03003468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.4329378E+04 (-0.3935029E+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 -0.000147 electrons x Angstroem
Tr[quadrupol] -14411.552358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010513 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64171205
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -402062.21353785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03679863
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00026698
eigenvalues EBANDS = -1865.46734887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.34774283 eV
energy without entropy = -104.34747585 energy(sigma->0) = -104.34765384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.3216992E+03 (-0.3010383E+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 -0.000147 electrons x Angstroem
Tr[quadrupol] -14411.552358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010513 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64171205
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -402062.21353785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03679863
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01475796
eigenvalues EBANDS = -2187.18154823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.04691725 eV
energy without entropy = -426.06167521 energy(sigma->0) = -426.05183657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.8592342E+01 (-0.8481418E+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 -0.000147 electrons x Angstroem
Tr[quadrupol] -14411.552358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010513 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64171205
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -402062.21353785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03679863
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01516136
eigenvalues EBANDS = -2195.77429364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.63925926 eV
energy without entropy = -434.65442062 energy(sigma->0) = -434.64431304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2831232E+00 (-0.2824204E+00)
number of electron 674.0000007 magnetization 69.8796204
augmentation part 188.3737362 magnetization 53.6157100
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14411.552358
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010513 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99568E+01 rms(broyden)= 0.99564E+01
rms(prec ) = 0.10032E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64171205
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -402062.21353785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03679863
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01522477
eigenvalues EBANDS = -2196.05748028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.92238249 eV
energy without entropy = -434.93760726 energy(sigma->0) = -434.92745741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9714
total energy-change (2. order) : 0.4657098E+02 (-0.1075543E+02)
number of electron 674.0000008 magnetization 67.2564014
augmentation part 199.6927693 magnetization 50.5237784
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.812208 electrons x Angstroem
Tr[quadrupol] -14398.999454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019299 eV
added-field ion interaction 38.660512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73245E+01 rms(broyden)= 0.73237E+01
rms(prec ) = 0.78659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.29343824
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401210.07289513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.95259182
PAW double counting = 52072.47392479 -50364.54609709
entropy T*S EENTRO = 0.01443774
eigenvalues EBANDS = -2955.26978294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.35140607 eV
energy without entropy = -388.36584382 energy(sigma->0) = -388.35621865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11347
total energy-change (2. order) :-0.4097744E+03 (-0.4290479E+02)
number of electron 674.0000007 magnetization 65.7811499
augmentation part 181.2717832 magnetization 46.4875813
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.702827 electrons x Angstroem
Tr[quadrupol] -14401.758304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.314375 eV
added-field ion interaction -479.039489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14921E+02 rms(broyden)= 0.14921E+02
rms(prec ) = 0.20069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
1.0292 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 873.29836157
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -402125.23377998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.61256459
PAW double counting = 55808.78249741 -54132.01065397
entropy T*S EENTRO = -0.00572500
eigenvalues EBANDS = -1890.37203418
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -798.12579307 eV
energy without entropy = -798.12006807 energy(sigma->0) = -798.12388474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) : 0.3042012E+03 (-0.1132413E+02)
number of electron 674.0000008 magnetization 62.8102487
augmentation part 195.7942833 magnetization 50.6859131
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.191108 electrons x Angstroem
Tr[quadrupol] -14416.760812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.140453 eV
added-field ion interaction 117.370035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89417E+01 rms(broyden)= 0.89414E+01
rms(prec ) = 0.10123E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
1.3857 0.3401 0.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1470.88180769
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401841.42367605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.28842940
PAW double counting = 57683.70485345 -56030.63266915
entropy T*S EENTRO = -0.00734545
eigenvalues EBANDS = -2443.53892439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -493.92454801 eV
energy without entropy = -493.91720256 energy(sigma->0) = -493.92209953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) : 0.8491194E+02 (-0.6973765E+01)
number of electron 674.0000008 magnetization 60.2920107
augmentation part 200.4754494 magnetization 48.1897814
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.239015 electrons x Angstroem
Tr[quadrupol] -14391.425730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001671 eV
added-field ion interaction -10.663816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54948E+01 rms(broyden)= 0.54945E+01
rms(prec ) = 0.72638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
1.7341 0.6108 0.3735 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.98673770
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401171.33883453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.19846155
PAW double counting = 60597.14890161 -58975.94321483
entropy T*S EENTRO = -0.02473313
eigenvalues EBANDS = -2873.84290383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01260897 eV
energy without entropy = -408.98787584 energy(sigma->0) = -409.00436459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) : 0.2614296E+02 (-0.3759433E+01)
number of electron 674.0000008 magnetization 58.5033721
augmentation part 200.3621805 magnetization 43.4712115
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -1.725996 electrons x Angstroem
Tr[quadrupol] -14414.710242
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.087153 eV
added-field ion interaction -51.257832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36662E+01 rms(broyden)= 0.36661E+01
rms(prec ) = 0.49508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
1.9243 0.5364 0.5364 0.3891 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1302.30723987
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401699.58587284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48030849
PAW double counting = 61265.24406942 -59639.43244233
entropy T*S EENTRO = 0.01166965
eigenvalues EBANDS = -2285.69759325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86964451 eV
energy without entropy = -382.88131415 energy(sigma->0) = -382.87353439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.1948626E+01 (-0.1963863E+01)
number of electron 674.0000008 magnetization 56.8579235
augmentation part 200.5147612 magnetization 40.5648385
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.107276 electrons x Angstroem
Tr[quadrupol] -14423.436205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000337 eV
added-field ion interaction -2.865762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41091E+01 rms(broyden)= 0.41084E+01
rms(prec ) = 0.52869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.1791 0.6561 0.4369 0.4369 0.1223 0.2287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78612674
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401862.27366596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82425281
PAW double counting = 61817.90614085 -60195.05131034
entropy T*S EENTRO = -0.01342593
eigenvalues EBANDS = -2171.79936552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.81827087 eV
energy without entropy = -384.80484494 energy(sigma->0) = -384.81379556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9958
total energy-change (2. order) : 0.9254314E+01 (-0.6059238E+00)
number of electron 674.0000008 magnetization 55.9046432
augmentation part 200.6424187 magnetization 40.6695353
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.343860 electrons x Angstroem
Tr[quadrupol] -14416.505752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003459 eV
added-field ion interaction 12.263697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26535E+01 rms(broyden)= 0.26534E+01
rms(prec ) = 0.32843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
2.0426 0.6602 0.6602 0.4127 0.4127 0.1219 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.91246342
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401725.23359878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98889246
PAW double counting = 62489.77897482 -60874.54249278
entropy T*S EENTRO = -0.00829686
eigenvalues EBANDS = -2305.26287567
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.56395690 eV
energy without entropy = -375.55566004 energy(sigma->0) = -375.56119128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.2516102E+01 (-0.2986230E+00)
number of electron 674.0000008 magnetization 55.0590947
augmentation part 201.0784603 magnetization 38.6552586
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.551604 electrons x Angstroem
Tr[quadrupol] -14410.514302
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008901 eV
added-field ion interaction 18.027071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19640E+01 rms(broyden)= 0.19640E+01
rms(prec ) = 0.24882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
2.0668 0.6375 0.6375 0.1220 0.4127 0.4127 0.3782 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.67039460
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401586.20555336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34052530
PAW double counting = 62097.41199126 -60478.48568393
entropy T*S EENTRO = -0.00296188
eigenvalues EBANDS = -2451.57954310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.04785462 eV
energy without entropy = -373.04489273 energy(sigma->0) = -373.04686732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10275
total energy-change (2. order) :-0.1512098E+01 (-0.1388048E+00)
number of electron 674.0000008 magnetization 53.2761110
augmentation part 201.1042966 magnetization 37.8237114
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.601489 electrons x Angstroem
Tr[quadrupol] -14406.164920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010584 eV
added-field ion interaction 19.657348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12589E+01 rms(broyden)= 0.12588E+01
rms(prec ) = 0.13379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6467
2.1327 0.8418 0.8418 0.5806 0.4005 0.4005 0.1220 0.2754 0.2253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.29898936
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401503.22079835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.20150052
PAW double counting = 62153.44537720 -60535.02730601
entropy T*S EENTRO = -0.01169435
eigenvalues EBANDS = -2534.04899774
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.55995288 eV
energy without entropy = -374.54825853 energy(sigma->0) = -374.55605477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.6044615E+01 (-0.1283027E+00)
number of electron 674.0000008 magnetization 51.0037448
augmentation part 201.1385114 magnetization 35.7077478
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.644711 electrons x Angstroem
Tr[quadrupol] -14401.747590
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012160 eV
added-field ion interaction 21.069912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16795E+01 rms(broyden)= 0.16794E+01
rms(prec ) = 0.20772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6422
2.0446 0.8066 0.8066 0.7108 0.7108 0.3792 0.3792 0.1220 0.2458 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.70997768
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401436.44555071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.32328022
PAW double counting = 62336.17560960 -60719.17190940
entropy T*S EENTRO = -0.01126401
eigenvalues EBANDS = -2602.98768728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.60456741 eV
energy without entropy = -380.59330340 energy(sigma->0) = -380.60081274
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10627
total energy-change (2. order) :-0.2333071E+01 (-0.1373756E+00)
number of electron 674.0000008 magnetization 49.1763562
augmentation part 200.5198784 magnetization 33.7822935
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.527918 electrons x Angstroem
Tr[quadrupol] -14404.907434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008153 eV
added-field ion interaction 17.252967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13304E+01 rms(broyden)= 0.13303E+01
rms(prec ) = 0.16235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
1.7564 1.3281 0.9079 0.7645 0.7645 0.3728 0.3728 0.1220 0.3684 0.2612
0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.89703877
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401536.75583998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.18600344
PAW double counting = 62310.68394739 -60691.22621649
entropy T*S EENTRO = -0.01697102
eigenvalues EBANDS = -2502.50857655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93763796 eV
energy without entropy = -382.92066694 energy(sigma->0) = -382.93198095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.2984877E+01 (-0.1159866E+00)
number of electron 674.0000008 magnetization 46.0798570
augmentation part 200.1795415 magnetization 30.7276086
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.386338 electrons x Angstroem
Tr[quadrupol] -14407.702381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004367 eV
added-field ion interaction 12.625986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91971E+00 rms(broyden)= 0.91968E+00
rms(prec ) = 0.10371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
1.9055 1.9055 0.9565 0.6867 0.6867 0.6438 0.3681 0.3681 0.1220 0.2600
0.2333 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.27384441
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401608.51251836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.86379069
PAW double counting = 62208.99103483 -60587.58941323
entropy T*S EENTRO = -0.00324203
eigenvalues EBANDS = -2428.74898824
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.92251543 eV
energy without entropy = -385.91927340 energy(sigma->0) = -385.92143475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.5088617E+01 (-0.1293680E+00)
number of electron 674.0000008 magnetization 43.7375379
augmentation part 200.1834342 magnetization 29.1213199
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.390339 electrons x Angstroem
Tr[quadrupol] -14407.995381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004457 eV
added-field ion interaction 12.756723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67102E+00 rms(broyden)= 0.67100E+00
rms(prec ) = 0.75359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
2.0647 2.0647 0.9936 0.6730 0.6730 0.7242 0.4513 0.3812 0.3812 0.1220
0.2579 0.2447 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.40449073
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401615.08165728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.22059245
PAW double counting = 62170.36628317 -60549.11755686
entropy T*S EENTRO = -0.00632809
eigenvalues EBANDS = -2423.59993292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.01113231 eV
energy without entropy = -391.00480422 energy(sigma->0) = -391.00902295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10817
total energy-change (2. order) :-0.3481838E+01 (-0.8285487E-01)
number of electron 674.0000008 magnetization 40.8749435
augmentation part 200.3292409 magnetization 27.1977193
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.550440 electrons x Angstroem
Tr[quadrupol] -14406.910207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008864 eV
added-field ion interaction 27.842868 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66652E+00 rms(broyden)= 0.66651E+00
rms(prec ) = 0.75586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.1951 2.1951 0.9421 0.9421 0.7299 0.7299 0.5049 0.3785 0.3785 0.1220
0.3463 0.2593 0.2343 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.48622940
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401576.07788482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.70321640
PAW double counting = 62110.25057659 -60489.34182535
entropy T*S EENTRO = -0.01351803
eigenvalues EBANDS = -2478.30274148
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.49297081 eV
energy without entropy = -394.47945278 energy(sigma->0) = -394.48846480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.3336234E+01 (-0.1066469E+00)
number of electron 674.0000008 magnetization 39.2735986
augmentation part 200.4748160 magnetization 26.8306243
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.699346 electrons x Angstroem
Tr[quadrupol] -14405.482320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014308 eV
added-field ion interaction 41.634726 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76544E+00 rms(broyden)= 0.76543E+00
rms(prec ) = 0.88990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
2.2420 2.2420 0.9742 0.9742 0.7569 0.7569 0.5001 0.5001 0.3688 0.3688
0.1220 0.2871 0.2451 0.2451 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.27264334
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401529.79351949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.58967888
PAW double counting = 62008.63035536 -60387.62455267
entropy T*S EENTRO = -0.01604933
eigenvalues EBANDS = -2539.69073704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.82920446 eV
energy without entropy = -397.81315513 energy(sigma->0) = -397.82385469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10734
total energy-change (2. order) :-0.1348810E+01 (-0.3577405E-01)
number of electron 674.0000008 magnetization 36.3363131
augmentation part 200.4787777 magnetization 24.5189226
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.742938 electrons x Angstroem
Tr[quadrupol] -14404.947313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016148 eV
added-field ion interaction 42.013232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80761E+00 rms(broyden)= 0.80760E+00
rms(prec ) = 0.95902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7524
2.3772 2.3772 1.2186 1.2186 0.6823 0.6823 0.6788 0.6788 0.3734 0.3734
0.1220 0.3472 0.2507 0.2507 0.1918 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.64931003
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401516.17771002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.85483954
PAW double counting = 61970.46251757 -60349.35615698
entropy T*S EENTRO = -0.01715700
eigenvalues EBANDS = -2554.39663433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.17801472 eV
energy without entropy = -399.16085772 energy(sigma->0) = -399.17229572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11631
total energy-change (2. order) :-0.2549243E+01 (-0.7766334E-01)
number of electron 674.0000008 magnetization 31.3000671
augmentation part 200.4340449 magnetization 20.5231670
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.761736 electrons x Angstroem
Tr[quadrupol] -14404.693120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016975 eV
added-field ion interaction 40.803562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84809E+00 rms(broyden)= 0.84808E+00
rms(prec ) = 0.10326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8383
3.7366 2.2489 1.4075 1.4075 0.6912 0.6912 0.7231 0.7231 0.5490 0.3746
0.3746 0.1220 0.3126 0.2571 0.2375 0.1915 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.43881216
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401508.18048343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.17391870
PAW double counting = 61917.36950604 -60296.08073820
entropy T*S EENTRO = -0.01459812
eigenvalues EBANDS = -2562.23665175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72725812 eV
energy without entropy = -401.71266000 energy(sigma->0) = -401.72239208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12776
total energy-change (2. order) :-0.3616019E+01 (-0.1652848E+00)
number of electron 674.0000008 magnetization 26.2557027
augmentation part 200.2767066 magnetization 17.6361669
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.691421 electrons x Angstroem
Tr[quadrupol] -14405.416710
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013986 eV
added-field ion interaction 30.848213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82038E+00 rms(broyden)= 0.82037E+00
rms(prec ) = 0.98115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
4.9349 2.3087 1.5032 1.5032 0.7055 0.7055 0.7537 0.7537 0.5921 0.3736
0.3736 0.1220 0.3369 0.2613 0.2613 0.2382 0.1920 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.48645287
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401519.03114355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.57602381
PAW double counting = 61828.84944750 -60207.24190194
entropy T*S EENTRO = -0.02671750
eigenvalues EBANDS = -2542.75841510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.34327742 eV
energy without entropy = -405.31655992 energy(sigma->0) = -405.33437158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12563
total energy-change (2. order) :-0.2922473E+01 (-0.1239316E+00)
number of electron 674.0000008 magnetization 24.9685394
augmentation part 200.1633255 magnetization 18.5311085
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.566125 electrons x Angstroem
Tr[quadrupol] -14407.421918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009376 eV
added-field ion interaction 25.258021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63836E+00 rms(broyden)= 0.63834E+00
rms(prec ) = 0.71073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8626
5.0762 2.3280 1.5185 1.5185 0.7068 0.7068 0.7535 0.7535 0.5790 0.3734
0.3734 0.3307 0.1220 0.2518 0.2436 0.2436 0.1907 0.1785 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.90086992
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401542.69455250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14552585
PAW double counting = 61717.88178814 -60095.79860766
entropy T*S EENTRO = -0.02796537
eigenvalues EBANDS = -2514.47578481
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.26574995 eV
energy without entropy = -408.23778458 energy(sigma->0) = -408.25642816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10568
total energy-change (2. order) :-0.1118321E+01 (-0.9423087E-02)
number of electron 674.0000008 magnetization 25.0552293
augmentation part 200.1372396 magnetization 19.2123843
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.584455 electrons x Angstroem
Tr[quadrupol] -14408.941036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009993 eV
added-field ion interaction 48.745197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57384E+00 rms(broyden)= 0.57383E+00
rms(prec ) = 0.61515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8300
5.0610 2.3248 1.5145 1.5145 0.7069 0.7069 0.7528 0.7528 0.5814 0.3733
0.3733 0.3326 0.1220 0.2535 0.2353 0.2353 0.1912 0.2135 0.2135 0.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.38742951
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401548.08168605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10492054
PAW double counting = 61689.83054674 -60067.62674878
entropy T*S EENTRO = -0.02899579
eigenvalues EBANDS = -2532.77251379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38407114 eV
energy without entropy = -409.35507535 energy(sigma->0) = -409.37440587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.2491755E+00 (-0.1499483E-02)
number of electron 674.0000008 magnetization 24.9928599
augmentation part 200.1388908 magnetization 19.1037767
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.613896 electrons x Angstroem
Tr[quadrupol] -14409.570546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011025 eV
added-field ion interaction 62.190424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55802E+00 rms(broyden)= 0.55801E+00
rms(prec ) = 0.59117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
5.0092 2.3090 1.5013 1.5013 0.7067 0.7067 0.7597 0.7597 0.4717 0.5762
0.3733 0.3733 0.1220 0.3293 0.2558 0.2558 0.2533 0.2354 0.2237 0.1908
0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.83162419
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401547.68020739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84036494
PAW double counting = 61690.97726873 -60068.78041153
entropy T*S EENTRO = -0.02977141
eigenvalues EBANDS = -2546.59509069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63324667 eV
energy without entropy = -409.60347526 energy(sigma->0) = -409.62332287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11375
total energy-change (2. order) :-0.1411971E+00 (-0.3810838E-03)
number of electron 674.0000008 magnetization 26.6738161
augmentation part 200.1361167 magnetization 20.8154640
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.626183 electrons x Angstroem
Tr[quadrupol] -14409.814408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011471 eV
added-field ion interaction 69.040077 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54893E+00 rms(broyden)= 0.54893E+00
rms(prec ) = 0.57669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8510
5.1632 2.2160 1.3943 1.5049 1.5049 0.7144 0.7144 0.7217 0.7217 0.5731
0.4901 0.4901 0.3749 0.3749 0.1220 0.3229 0.2634 0.2519 0.2392 0.1921
0.1921 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.68083108
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401548.46842514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.70020852
PAW double counting = 61690.07708737 -60067.87479724
entropy T*S EENTRO = -0.03003173
eigenvalues EBANDS = -2552.66229314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.77444379 eV
energy without entropy = -409.74441206 energy(sigma->0) = -409.76443321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13763
total energy-change (2. order) : 0.3887200E+00 (-0.5800612E-02)
number of electron 674.0000008 magnetization 30.0463505
augmentation part 200.1563114 magnetization 23.1913913
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.685163 electrons x Angstroem
Tr[quadrupol] -14408.054115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013734 eV
added-field ion interaction 53.055948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57082E+00 rms(broyden)= 0.57082E+00
rms(prec ) = 0.59741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
5.1181 3.2840 2.1296 1.4816 1.4816 0.7231 0.7231 0.6744 0.6744 0.6779
0.6779 0.5593 0.3742 0.3742 0.1220 0.3441 0.2903 0.2634 0.2408 0.2408
0.1922 0.1944 0.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.69443948
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401533.64963327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08483748
PAW double counting = 61735.55817565 -60113.53682354
entropy T*S EENTRO = -0.03061225
eigenvalues EBANDS = -2551.30908381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38572377 eV
energy without entropy = -409.35511153 energy(sigma->0) = -409.37551969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15433
total energy-change (2. order) : 0.6851937E+00 (-0.1306474E-01)
number of electron 674.0000008 magnetization 31.6582533
augmentation part 200.1730315 magnetization 22.9689964
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.840348 electrons x Angstroem
Tr[quadrupol] -14406.053112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020660 eV
added-field ion interaction 50.029119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52741E+00 rms(broyden)= 0.52740E+00
rms(prec ) = 0.53705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9182
4.9776 4.2159 2.1167 1.4624 1.4624 0.7232 0.7232 0.6850 0.6850 0.6933
0.6933 0.5237 0.3742 0.3742 0.1220 0.3237 0.2830 0.2830 0.2587 0.2587
0.2385 0.1929 0.1929 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.66068502
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401512.73875464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.87417526
PAW double counting = 61790.84768056 -60168.93559495
entropy T*S EENTRO = -0.01672401
eigenvalues EBANDS = -2569.19497384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.70053011 eV
energy without entropy = -408.68380610 energy(sigma->0) = -408.69495544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12322
total energy-change (2. order) :-0.7195900E-01 (-0.2035170E-02)
number of electron 674.0000008 magnetization 30.5107674
augmentation part 200.1826834 magnetization 21.1870667
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.868842 electrons x Angstroem
Tr[quadrupol] -14405.035005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022084 eV
added-field ion interaction 43.948563 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55829E+00 rms(broyden)= 0.55829E+00
rms(prec ) = 0.57028E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
5.0904 3.5144 2.0913 1.4618 1.4618 0.7197 0.7197 0.7164 0.7164 0.6944
0.6944 0.3304 0.5276 0.3742 0.3742 0.1220 0.3358 0.2978 0.2978 0.2546
0.2546 0.2382 0.1930 0.1930 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.57870361
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401500.28936319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.87281042
PAW double counting = 61809.75686909 -60187.87817701
entropy T*S EENTRO = -0.01039436
eigenvalues EBANDS = -2575.60591414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77248910 eV
energy without entropy = -408.76209474 energy(sigma->0) = -408.76902432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.1555754E+00 (-0.7495986E-03)
number of electron 674.0000008 magnetization 24.1390882
augmentation part 200.1685287 magnetization 15.2439775
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.826361 electrons x Angstroem
Tr[quadrupol] -14405.543154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019978 eV
added-field ion interaction 39.334170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54292E+00 rms(broyden)= 0.54292E+00
rms(prec ) = 0.55435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9189
5.8325 2.3905 2.3905 1.9823 1.4094 1.4094 0.8273 0.8273 0.7123 0.7123
0.7267 0.7267 0.3743 0.3743 0.4251 0.4251 0.3967 0.1220 0.3167 0.2634
0.2526 0.2387 0.1917 0.1958 0.1940 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.96641763
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401510.44119543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66988772
PAW double counting = 61802.35039988 -60180.45893430
entropy T*S EENTRO = -0.01488248
eigenvalues EBANDS = -2560.80273406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92806454 eV
energy without entropy = -408.91318206 energy(sigma->0) = -408.92310371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15930
total energy-change (2. order) :-0.1127686E+01 (-0.2079959E-01)
number of electron 674.0000008 magnetization 22.5542363
augmentation part 200.0619407 magnetization 16.8949895
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.576680 electrons x Angstroem
Tr[quadrupol] -14408.717734
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009729 eV
added-field ion interaction 25.728974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61140E+00 rms(broyden)= 0.61138E+00
rms(prec ) = 0.62548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8778
5.7881 2.2976 2.2976 1.9796 1.4115 1.4115 0.8225 0.8225 0.7125 0.7125
0.7276 0.7276 0.3743 0.3743 0.4300 0.4300 0.3858 0.1220 0.3162 0.2628
0.2524 0.2387 0.1916 0.1953 0.1942 0.1742 0.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.37147047
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401564.14662606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44881720
PAW double counting = 61771.93391713 -60150.06344244
entropy T*S EENTRO = -0.03017527
eigenvalues EBANDS = -2493.37268772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.05575021 eV
energy without entropy = -410.02557493 energy(sigma->0) = -410.04569178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) : 0.4928604E-01 (-0.1226423E-02)
number of electron 674.0000008 magnetization 26.9391746
augmentation part 200.0462315 magnetization 22.1152524
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.581912 electrons x Angstroem
Tr[quadrupol] -14410.323944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009906 eV
added-field ion interaction 46.796897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61611E+00 rms(broyden)= 0.61611E+00
rms(prec ) = 0.62603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
5.7932 3.6905 1.9959 1.2865 1.2865 1.3978 1.3978 0.8748 0.8748 0.7118
0.7118 0.7237 0.7237 0.4713 0.4713 0.3744 0.3744 0.4229 0.1220 0.3177
0.2834 0.2555 0.2388 0.2413 0.1937 0.1924 0.1746 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.43921646
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401573.72526476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47978263
PAW double counting = 61756.91053383 -60135.01657885
entropy T*S EENTRO = -0.02311854
eigenvalues EBANDS = -2504.87401142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00646417 eV
energy without entropy = -409.98334563 energy(sigma->0) = -409.99875799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14643
total energy-change (2. order) : 0.3969433E+00 (-0.7650957E-02)
number of electron 674.0000008 magnetization 32.1663797
augmentation part 200.0793636 magnetization 24.6962739
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.641789 electrons x Angstroem
Tr[quadrupol] -14408.595869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012050 eV
added-field ion interaction 40.122958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53221E+00 rms(broyden)= 0.53220E+00
rms(prec ) = 0.54419E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0985
8.2161 6.4727 2.1091 1.3759 1.3759 1.2387 1.2387 1.1237 1.1237 0.7087
0.7087 0.6828 0.6828 0.5243 0.5243 0.4892 0.3746 0.3746 0.1220 0.3354
0.2830 0.2830 0.2537 0.2383 0.2476 0.1934 0.1927 0.1744 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.76313362
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401558.25850985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10303707
PAW double counting = 61789.20104867 -60167.36069591
entropy T*S EENTRO = -0.02908713
eigenvalues EBANDS = -2513.83142381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60952084 eV
energy without entropy = -409.58043371 energy(sigma->0) = -409.59982513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17057
total energy-change (2. order) :-0.1204277E+01 (-0.4688310E-01)
number of electron 674.0000008 magnetization 39.5783912
augmentation part 200.0691900 magnetization 29.7425010
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.692473 electrons x Angstroem
Tr[quadrupol] -14409.593746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014028 eV
added-field ion interaction 61.886280 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68746E+00 rms(broyden)= 0.68744E+00
rms(prec ) = 0.77502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
14.2235 6.6821 2.1931 1.5320 1.5320 1.2504 1.2504 1.0625 1.0625 0.7083
0.7083 0.6638 0.6638 0.5627 0.5107 0.5107 0.3745 0.3745 0.3627 0.1220
0.3032 0.3032 0.2548 0.2490 0.2380 0.2028 0.1941 0.1923 0.1745 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.52447680
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401559.41473676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.85792705
PAW double counting = 61780.76738933 -60158.66370661
entropy T*S EENTRO = -0.00631879
eigenvalues EBANDS = -2535.68180511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81379760 eV
energy without entropy = -410.80747881 energy(sigma->0) = -410.81169134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17234
total energy-change (2. order) :-0.6725328E-01 (-0.4493920E-01)
number of electron 674.0000008 magnetization 34.0274256
augmentation part 199.9679716 magnetization 23.2127065
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.780704 electrons x Angstroem
Tr[quadrupol] -14409.562047
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017831 eV
added-field ion interaction 79.088849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11765E+01 rms(broyden)= 0.11765E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2139
12.9796 6.8684 2.1873 1.5535 1.5535 1.2137 1.2137 1.0703 1.0703 0.7083
0.7083 0.6556 0.6556 0.5690 0.5196 0.5196 0.3745 0.3745 0.3629 0.1220
0.0553 0.3020 0.3020 0.2548 0.2491 0.2381 0.2032 0.1939 0.1923 0.1745
0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1432.72324373
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401553.21766282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.01576155
PAW double counting = 61798.46921103 -60176.18075308
entropy T*S EENTRO = -0.00752946
eigenvalues EBANDS = -2560.48629831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.88105088 eV
energy without entropy = -410.87352142 energy(sigma->0) = -410.87854106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14689
total energy-change (2. order) :-0.9354272E+00 (-0.9703944E-02)
number of electron 674.0000008 magnetization 29.1468946
augmentation part 200.0325087 magnetization 19.0838088
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.690068 electrons x Angstroem
Tr[quadrupol] -14411.227006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013931 eV
added-field ion interaction 74.024838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95440E+00 rms(broyden)= 0.95440E+00
rms(prec ) = 0.11526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1783
11.9872 7.2783 2.1683 1.5499 1.5499 1.2260 1.2260 1.0355 1.0355 0.7083
0.7083 0.5895 0.5895 0.6018 0.6018 0.5959 0.4018 0.3745 0.3745 0.3911
0.1220 0.3275 0.3049 0.2697 0.2586 0.2452 0.2397 0.1744 0.1973 0.1927
0.1927 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.66313198
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401575.27694419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71763213
PAW double counting = 61753.25544110 -60130.87481052
entropy T*S EENTRO = 0.00299854
eigenvalues EBANDS = -2533.10690363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.81647810 eV
energy without entropy = -411.81947664 energy(sigma->0) = -411.81747761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15793
total energy-change (2. order) :-0.3923792E+00 (-0.1500150E-01)
number of electron 674.0000008 magnetization 23.1500725
augmentation part 199.9864047 magnetization 13.9643033
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.347108 electrons x Angstroem
Tr[quadrupol] -14411.793584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003525 eV
added-field ion interaction 19.629003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72435E+00 rms(broyden)= 0.72434E+00
rms(prec ) = 0.88920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
8.8573 7.7322 2.1653 1.5056 1.5056 1.3012 1.3012 0.9830 1.0185 1.0185
0.7102 0.7102 0.6824 0.6824 0.6007 0.6007 0.4856 0.4856 0.3745 0.3745
0.4395 0.1220 0.3367 0.3013 0.2705 0.2528 0.2476 0.2382 0.1744 0.1864
0.1925 0.1973 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.27770409
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401608.17661185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.88334896
PAW double counting = 61726.63869674 -60104.10690171
entropy T*S EENTRO = -0.01318874
eigenvalues EBANDS = -2445.51488125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.20885728 eV
energy without entropy = -412.19566853 energy(sigma->0) = -412.20446103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16069
total energy-change (2. order) :-0.1248242E+01 (-0.1959974E-01)
number of electron 674.0000008 magnetization 14.2593230
augmentation part 199.9775445 magnetization 7.5792667
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.186229 electrons x Angstroem
Tr[quadrupol] -14414.858463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001015 eV
added-field ion interaction 14.976389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79073E+00 rms(broyden)= 0.79072E+00
rms(prec ) = 0.99594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
10.8133 3.1731 2.3112 2.1557 1.5621 1.5621 1.2861 1.2861 1.0245 1.0245
0.7134 0.7134 0.7138 0.7138 0.5687 0.5687 0.5582 0.5582 0.4667 0.3745
0.3745 0.1220 0.3545 0.2997 0.2831 0.2608 0.2608 0.2450 0.2392 0.1744
0.1864 0.1924 0.1954 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.62759984
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401639.22303550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38082651
PAW double counting = 61700.64891397 -60078.19505402
entropy T*S EENTRO = -0.02334370
eigenvalues EBANDS = -2409.47598325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.45709966 eV
energy without entropy = -413.43375596 energy(sigma->0) = -413.44931843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16412
total energy-change (2. order) :-0.5489805E+00 (-0.2873082E-01)
number of electron 674.0000008 magnetization 8.1280670
augmentation part 199.9657762 magnetization 5.3379554
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.135930 electrons x Angstroem
Tr[quadrupol] -14417.735822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction -7.281290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71008E+00 rms(broyden)= 0.71006E+00
rms(prec ) = 0.86656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0826
12.6830 2.6857 2.6857 2.0550 1.6612 1.6612 1.2380 1.2380 0.9876 0.9876
0.7929 0.7929 0.7102 0.7102 0.6304 0.6304 0.5701 0.5388 0.5388 0.3745
0.3745 0.3807 0.1220 0.3163 0.3163 0.2862 0.2575 0.2433 0.2433 0.2373
0.1744 0.1924 0.1938 0.1953 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.37039446
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401673.66594321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.35048125
PAW double counting = 61644.79807114 -60022.51952254
entropy T*S EENTRO = -0.00848051
eigenvalues EBANDS = -2352.13405725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00608016 eV
energy without entropy = -413.99759965 energy(sigma->0) = -414.00325332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15143
total energy-change (2. order) :-0.6081905E+00 (-0.1064825E-01)
number of electron 674.0000008 magnetization 5.3015426
augmentation part 199.9850627 magnetization 4.0363240
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.262670 electrons x Angstroem
Tr[quadrupol] -14419.375803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002018 eV
added-field ion interaction -18.772557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48677E+00 rms(broyden)= 0.48676E+00
rms(prec ) = 0.61321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
14.3187 2.6080 2.6080 1.9720 1.7205 1.7205 1.2325 1.2325 0.9986 0.9986
0.8646 0.8646 0.7082 0.7082 0.6317 0.6317 0.6441 0.4764 0.4764 0.3745
0.3745 0.4237 0.4237 0.1220 0.3341 0.2995 0.2779 0.2547 0.2471 0.2373
0.2359 0.1744 0.1924 0.1940 0.1949 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.87765035
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401689.40764752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.48144110
PAW double counting = 61614.77177653 -59992.74527141
entropy T*S EENTRO = 0.01476612
eigenvalues EBANDS = -2324.40996233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61427068 eV
energy without entropy = -414.62903680 energy(sigma->0) = -414.61919272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13435
total energy-change (2. order) :-0.4912896E+00 (-0.3088530E-02)
number of electron 674.0000008 magnetization 4.0898238
augmentation part 200.0126693 magnetization 3.2233712
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.324163 electrons x Angstroem
Tr[quadrupol] -14419.816603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003074 eV
added-field ion interaction -26.068901 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37000E+00 rms(broyden)= 0.36999E+00
rms(prec ) = 0.47942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
15.2137 2.5489 2.5489 1.8840 1.7725 1.7725 1.2442 1.2442 1.0136 1.0136
0.8922 0.8922 0.7076 0.7076 0.6261 0.6261 0.6437 0.4806 0.4806 0.4632
0.4632 0.3745 0.3745 0.1220 0.3384 0.2991 0.2707 0.2707 0.2590 0.2458
0.2394 0.1744 0.1866 0.1925 0.1939 0.1942 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.58024984
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401691.14072253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.85548645
PAW double counting = 61606.90776218 -59985.04447443
entropy T*S EENTRO = 0.00955286
eigenvalues EBANDS = -2315.07639112
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.10556027 eV
energy without entropy = -415.11511312 energy(sigma->0) = -415.10874455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.1989960E+00 (-0.1069162E-02)
number of electron 674.0000008 magnetization 2.6461752
augmentation part 200.0287932 magnetization 2.0241624
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.354612 electrons x Angstroem
Tr[quadrupol] -14419.816219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003679 eV
added-field ion interaction -29.575644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30709E+00 rms(broyden)= 0.30708E+00
rms(prec ) = 0.39649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
16.8565 2.4120 2.4120 1.9743 1.9743 1.5960 1.2598 1.2598 1.0657 1.0657
0.9476 0.9476 0.7093 0.7093 0.6595 0.6595 0.5963 0.5963 0.6070 0.5110
0.5110 0.3745 0.3745 0.3913 0.1220 0.3334 0.3007 0.2888 0.2566 0.2435
0.2415 0.2364 0.1925 0.1936 0.1955 0.1865 0.1744 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.07290286
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401686.73804415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56608701
PAW double counting = 61612.00927325 -59990.28756405
entropy T*S EENTRO = 0.00698060
eigenvalues EBANDS = -2315.73716829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30455627 eV
energy without entropy = -415.31153687 energy(sigma->0) = -415.30688314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11557
total energy-change (2. order) :-0.1748437E+00 (-0.1287402E-02)
number of electron 674.0000008 magnetization 1.6257020
augmentation part 200.0552415 magnetization 1.3056806
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.388150 electrons x Angstroem
Tr[quadrupol] -14419.730492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004408 eV
added-field ion interaction -32.372804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24529E+00 rms(broyden)= 0.24529E+00
rms(prec ) = 0.31067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
18.8304 2.2424 2.2424 2.2547 2.2547 1.1291 1.1291 1.3403 1.3403 1.3683
1.0191 1.0191 0.7113 0.7113 0.7844 0.7844 0.6160 0.6160 0.6059 0.5415
0.5415 0.3745 0.3745 0.4244 0.3743 0.1220 0.3240 0.3003 0.2790 0.2555
0.2455 0.2387 0.2340 0.1924 0.1939 0.1951 0.1865 0.1744 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.27501372
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401677.60043054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.27468438
PAW double counting = 61624.33976872 -60002.84944069
entropy T*S EENTRO = 0.00490732
eigenvalues EBANDS = -2321.72687932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.47939993 eV
energy without entropy = -415.48430725 energy(sigma->0) = -415.48103570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11770
total energy-change (2. order) :-0.1932741E+00 (-0.1231929E-02)
number of electron 674.0000008 magnetization 1.8509147
augmentation part 200.0913800 magnetization 1.7564205
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.389675 electrons x Angstroem
Tr[quadrupol] -14419.272006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004442 eV
added-field ion interaction -32.499995 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20067E+00 rms(broyden)= 0.20067E+00
rms(prec ) = 0.24842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
20.0668 2.4485 2.4485 2.1463 2.1463 1.4855 1.4855 1.1518 1.1518 1.3270
1.0474 1.0474 0.8065 0.8065 0.7100 0.7100 0.6696 0.6696 0.6102 0.5504
0.5504 0.3745 0.3745 0.4501 0.4273 0.1220 0.3351 0.2990 0.2875 0.2764
0.2564 0.2452 0.2391 0.2322 0.1924 0.1939 0.1952 0.1865 0.1744 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.14778825
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401658.99792557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.93111969
PAW double counting = 61644.79070241 -60023.58327865
entropy T*S EENTRO = 0.00359227
eigenvalues EBANDS = -2339.76764890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67267400 eV
energy without entropy = -415.67626627 energy(sigma->0) = -415.67387142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11241
total energy-change (2. order) :-0.1648725E+00 (-0.8487967E-03)
number of electron 674.0000008 magnetization 2.0269870
augmentation part 200.1035337 magnetization 1.8902232
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.358673 electrons x Angstroem
Tr[quadrupol] -14418.542974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003764 eV
added-field ion interaction -28.844170 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15537E+00 rms(broyden)= 0.15537E+00
rms(prec ) = 0.18893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
21.4578 2.5059 2.5059 2.0630 2.0630 1.5481 1.5481 1.4273 1.1584 1.1584
1.1090 1.1090 0.7097 0.7097 0.7985 0.7985 0.7388 0.7388 0.6023 0.5554
0.5554 0.4616 0.4616 0.3745 0.3745 0.3620 0.1220 0.3147 0.3010 0.2904
0.2589 0.2490 0.2490 0.2383 0.2322 0.1924 0.1939 0.1952 0.1865 0.1744
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.80429223
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401637.79936144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.63760259
PAW double counting = 61667.33824539 -60046.30741968
entropy T*S EENTRO = 0.00316852
eigenvalues EBANDS = -2364.31705058
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83754649 eV
energy without entropy = -415.84071501 energy(sigma->0) = -415.83860266
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10615
total energy-change (2. order) :-0.1491409E+00 (-0.4762772E-03)
number of electron 674.0000008 magnetization 2.2110224
augmentation part 200.1141132 magnetization 2.0067928
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.318402 electrons x Angstroem
Tr[quadrupol] -14417.957299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002966 eV
added-field ion interaction -24.655626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15113E+00 rms(broyden)= 0.15113E+00
rms(prec ) = 0.18886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
21.7672 2.5043 2.5043 2.0406 2.0406 1.5426 1.4824 1.4824 1.1653 1.1653
1.1969 1.1969 0.7097 0.7097 0.7981 0.7981 0.8039 0.8039 0.5937 0.5937
0.5823 0.5057 0.5057 0.3745 0.3745 0.4167 0.1220 0.3529 0.3213 0.2984
0.2837 0.2558 0.2469 0.2469 0.2388 0.2307 0.1924 0.1939 0.1952 0.1865
0.1744 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.99363312
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401620.17201009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39870519
PAW double counting = 61666.61416248 -60045.55865758
entropy T*S EENTRO = 0.00284887
eigenvalues EBANDS = -2386.06834590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98668743 eV
energy without entropy = -415.98953630 energy(sigma->0) = -415.98763705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10635
total energy-change (2. order) :-0.2218148E-01 (-0.3512725E-03)
number of electron 674.0000008 magnetization 2.4603504
augmentation part 200.1225706 magnetization 2.1821896
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.283298 electrons x Angstroem
Tr[quadrupol] -14417.340503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002348 eV
added-field ion interaction -21.092101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13144E+00 rms(broyden)= 0.13144E+00
rms(prec ) = 0.16010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
21.7405 2.3476 2.3476 2.0049 2.0049 1.9615 1.5455 1.5455 1.1683 1.1683
1.2413 1.2413 0.8406 0.8406 0.8374 0.8374 0.7103 0.7103 0.6409 0.6409
0.5882 0.5342 0.5342 0.3745 0.3745 0.4309 0.3836 0.1220 0.3393 0.3043
0.2931 0.2863 0.2565 0.2456 0.2456 0.2385 0.2307 0.1924 0.1939 0.1952
0.1865 0.1744 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.55777681
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401604.32541434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.30641666
PAW double counting = 61665.10151642 -60044.02884274
entropy T*S EENTRO = 0.00291238
eigenvalues EBANDS = -2405.42621060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00886891 eV
energy without entropy = -416.01178130 energy(sigma->0) = -416.00983971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.1051798E+00 (-0.5532896E-03)
number of electron 674.0000008 magnetization 2.3231993
augmentation part 200.1348382 magnetization 1.9440756
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.212929 electrons x Angstroem
Tr[quadrupol] -14416.273150
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001326 eV
added-field ion interaction -15.217702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11718E+00 rms(broyden)= 0.11718E+00
rms(prec ) = 0.14078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
21.9416 2.4902 2.4902 2.3350 1.9751 1.9751 1.6523 1.6523 1.1606 1.1606
1.0830 1.0830 1.0443 1.0443 0.8363 0.8363 0.7102 0.7102 0.6821 0.6821
0.5679 0.5679 0.5808 0.3745 0.3745 0.4574 0.4574 0.1220 0.3643 0.3263
0.3049 0.2946 0.2827 0.2562 0.2386 0.2452 0.2452 0.2306 0.1924 0.1939
0.1952 0.1865 0.1744 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.43319745
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401578.59386972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11442819
PAW double counting = 61660.35864332 -60039.23110089
entropy T*S EENTRO = 0.00345399
eigenvalues EBANDS = -2437.00177749
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11404867 eV
energy without entropy = -416.11750266 energy(sigma->0) = -416.11520000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12198
total energy-change (2. order) :-0.1144111E+00 (-0.8407341E-03)
number of electron 674.0000008 magnetization 1.9951402
augmentation part 200.1573764 magnetization 1.5973844
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.114506 electrons x Angstroem
Tr[quadrupol] -14414.718842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -7.158635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85533E-01 rms(broyden)= 0.85531E-01
rms(prec ) = 0.97316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
22.2491 3.0069 1.8757 1.8757 2.2036 1.7766 1.1769 1.1769 1.2562 1.2562
1.0657 0.8902 0.8902 0.7163 0.7163 0.7579 0.7579 0.5822 0.5822 0.4989
0.4989 0.4807 0.0880 0.3770 0.3770 0.3455 0.2949 0.2949 0.2884 0.2884
0.1680 0.1716 0.1864 0.1912 0.1958 0.1958 0.2468 0.2438 0.2385 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.49320653
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401541.33414073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87896985
PAW double counting = 61663.64854573 -60042.55637659
entropy T*S EENTRO = 0.00327151
eigenvalues EBANDS = -2482.16491253
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22845974 eV
energy without entropy = -416.23173124 energy(sigma->0) = -416.22955024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11829
total energy-change (2. order) :-0.1015265E+00 (-0.5821532E-03)
number of electron 674.0000008 magnetization 1.4036914
augmentation part 200.1841726 magnetization 1.0498007
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.031450 electrons x Angstroem
Tr[quadrupol] -14413.399246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.684645 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64410E-01 rms(broyden)= 0.64408E-01
rms(prec ) = 0.70840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
22.8954 3.0373 1.8778 1.8778 2.0692 1.1824 1.1824 1.6589 1.6589 1.2457
1.2457 0.8925 0.8925 0.7337 0.7337 0.7380 0.7380 0.6151 0.5777 0.5777
0.5103 0.4553 0.4553 0.0889 0.4149 0.3567 0.2969 0.2969 0.3040 0.2982
0.1679 0.1709 0.2714 0.1864 0.1914 0.1958 0.1958 0.2467 0.2442 0.2386
0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.96755133
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401510.03268626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67581932
PAW double counting = 61664.41968599 -60043.37474521
entropy T*S EENTRO = 0.00293645
eigenvalues EBANDS = -2518.79152429
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32998619 eV
energy without entropy = -416.33292264 energy(sigma->0) = -416.33096501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.1181893E+00 (-0.2711425E-03)
number of electron 674.0000008 magnetization 1.1774155
augmentation part 200.1973260 magnetization 0.9463539
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.004039 electrons x Angstroem
Tr[quadrupol] -14412.884251
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.204286 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51693E-01 rms(broyden)= 0.51692E-01
rms(prec ) = 0.60344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
23.1163 3.0748 1.8783 1.8783 2.0222 2.0222 1.9376 1.1811 1.1811 1.2666
1.2666 0.9027 0.9027 0.7474 0.7474 0.8191 0.7544 0.7544 0.5789 0.5789
0.4743 0.4743 0.4711 0.0888 0.4041 0.4041 0.3629 0.3114 0.2953 0.2953
0.2888 0.1681 0.1710 0.1864 0.1914 0.1958 0.1958 0.2311 0.2385 0.2506
0.2483 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.44793919
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401498.00489766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52611676
PAW double counting = 61667.89520483 -60046.92077683
entropy T*S EENTRO = 0.00218950
eigenvalues EBANDS = -2532.19692781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44817553 eV
energy without entropy = -416.45036504 energy(sigma->0) = -416.44890537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11498
total energy-change (2. order) :-0.6858055E-01 (-0.4065232E-03)
number of electron 674.0000008 magnetization 0.9502139
augmentation part 200.2038413 magnetization 0.7680507
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.041355 electrons x Angstroem
Tr[quadrupol] -14411.943740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 1.474925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41733E-01 rms(broyden)= 0.41731E-01
rms(prec ) = 0.46555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3046
23.3353 3.7560 2.4686 2.4686 1.8722 1.8722 1.1866 1.1866 1.6857 1.2835
1.2835 0.8977 0.8977 0.9939 0.7140 0.7140 0.8007 0.8007 0.5780 0.5780
0.6064 0.4926 0.4926 0.0890 0.4177 0.4177 0.3630 0.3451 0.3001 0.3001
0.2990 0.2868 0.1680 0.1708 0.1865 0.1914 0.1958 0.1958 0.2301 0.2386
0.2439 0.2439 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12710060
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401480.42837395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42964606
PAW double counting = 61679.82574905 -60058.93159600
entropy T*S EENTRO = 0.00170231
eigenvalues EBANDS = -2551.34396065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51675608 eV
energy without entropy = -416.51845840 energy(sigma->0) = -416.51732352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12187
total energy-change (2. order) :-0.6548593E-01 (-0.6684573E-03)
number of electron 674.0000008 magnetization 0.9910230
augmentation part 200.2009527 magnetization 0.8350704
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.093766 electrons x Angstroem
Tr[quadrupol] -14410.680945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000257 eV
added-field ion interaction 2.784613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38264E-01 rms(broyden)= 0.38262E-01
rms(prec ) = 0.40352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3162
23.2578 5.0574 1.8579 1.8579 2.4585 2.4585 1.1974 1.1974 1.2881 1.2881
1.3856 1.3856 0.9056 0.9056 0.7326 0.7326 0.7360 0.7360 0.7279 0.5788
0.5788 0.0898 0.4924 0.4924 0.4794 0.4221 0.4221 0.3592 0.3408 0.3040
0.3040 0.2917 0.2814 0.1679 0.1704 0.1864 0.1913 0.1959 0.1959 0.2301
0.2479 0.2382 0.2432 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.43658161
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401458.17324211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33877305
PAW double counting = 61690.13998255 -60069.26603195
entropy T*S EENTRO = 0.00143745
eigenvalues EBANDS = -2574.86271911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58224201 eV
energy without entropy = -416.58367946 energy(sigma->0) = -416.58272116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11401
total energy-change (2. order) :-0.3211500E-01 (-0.2824969E-03)
number of electron 674.0000008 magnetization 1.0005874
augmentation part 200.1986121 magnetization 0.8102839
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.119987 electrons x Angstroem
Tr[quadrupol] -14409.991177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction 3.563326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38202E-01 rms(broyden)= 0.38202E-01
rms(prec ) = 0.39231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
17.9036 5.2529 2.6696 1.9655 1.9655 1.9113 1.0281 1.0281 1.2359 1.2359
1.1173 1.1173 0.8116 0.8116 0.8641 0.6656 0.5462 0.5462 0.5877 0.5877
0.0727 0.4291 0.4291 0.4121 0.3845 0.3654 0.1689 0.3066 0.2965 0.2965
0.2820 0.1861 0.2072 0.1904 0.1993 0.1952 0.2290 0.2460 0.2439 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.21513018
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401446.32973708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29277933
PAW double counting = 61691.78392851 -60070.88507591
entropy T*S EENTRO = 0.00162522
eigenvalues EBANDS = -2587.49598374
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61435701 eV
energy without entropy = -416.61598223 energy(sigma->0) = -416.61489875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11577
total energy-change (2. order) :-0.5508246E-01 (-0.2681560E-03)
number of electron 674.0000008 magnetization 1.0260732
augmentation part 200.1932626 magnetization 0.7967419
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.120616 electrons x Angstroem
Tr[quadrupol] -14409.898967
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction 8.620248 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34503E-01 rms(broyden)= 0.34503E-01
rms(prec ) = 0.35806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
17.5678 6.3402 2.6638 2.0503 2.0503 1.9551 1.0062 1.0062 1.2853 1.2853
1.1255 1.1255 0.9695 0.8076 0.8076 0.6780 0.5512 0.5512 0.6071 0.6071
0.0726 0.4544 0.4544 0.4781 0.4122 0.3705 0.3592 0.1689 0.1864 0.1888
0.1951 0.1995 0.2080 0.3056 0.2953 0.2953 0.2789 0.2291 0.2458 0.2414
0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.27204767
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401442.17653554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23463289
PAW double counting = 61684.84309075 -60063.86968340
entropy T*S EENTRO = 0.00170508
eigenvalues EBANDS = -2596.77767342
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66943947 eV
energy without entropy = -416.67114456 energy(sigma->0) = -416.67000784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11449
total energy-change (2. order) :-0.5323963E-01 (-0.1595276E-03)
number of electron 674.0000008 magnetization 0.9127981
augmentation part 200.1913828 magnetization 0.6722561
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.117151 electrons x Angstroem
Tr[quadrupol] -14409.691800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000402 eV
added-field ion interaction 10.469810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41420E-01 rms(broyden)= 0.41420E-01
rms(prec ) = 0.46485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
17.9960 7.0998 2.6698 1.9949 1.9949 1.9591 1.0134 1.0134 1.3108 1.3108
1.1272 1.1272 1.1947 0.8198 0.8198 0.7020 0.7020 0.6828 0.5542 0.5542
0.0724 0.4708 0.4708 0.4413 0.4413 0.3833 0.3740 0.3353 0.1689 0.3030
0.2971 0.2902 0.2771 0.1863 0.1889 0.2075 0.1996 0.1950 0.2296 0.2466
0.2428 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.12163396
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401437.83997290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.18021198
PAW double counting = 61686.47046772 -60065.49676780
entropy T*S EENTRO = 0.00184154
eigenvalues EBANDS = -2602.96307010
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72267910 eV
energy without entropy = -416.72452065 energy(sigma->0) = -416.72329295
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.6564956E-01 (-0.1379918E-03)
number of electron 674.0000008 magnetization 0.6059393
augmentation part 200.1920784 magnetization 0.3871920
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.112128 electrons x Angstroem
Tr[quadrupol] -14409.509183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000368 eV
added-field ion interaction 10.689983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40625E-01 rms(broyden)= 0.40625E-01
rms(prec ) = 0.47470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
19.3073 7.4795 2.6681 1.8631 1.8631 1.9700 1.4911 1.4139 1.4139 1.0950
1.0950 1.1405 1.1405 0.8175 0.8175 0.8372 0.7429 0.6872 0.5535 0.5535
0.5412 0.5412 0.0738 0.4668 0.3966 0.3966 0.3751 0.3751 0.1689 0.1857
0.1886 0.1989 0.1953 0.2087 0.3209 0.3023 0.2968 0.2909 0.2768 0.2289
0.2462 0.2414 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.34184014
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401434.81270582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11339617
PAW double counting = 61687.50095844 -60066.54430169
entropy T*S EENTRO = 0.00171957
eigenvalues EBANDS = -2606.19221195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78832866 eV
energy without entropy = -416.79004823 energy(sigma->0) = -416.78890185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11191
total energy-change (2. order) :-0.4851958E-01 (-0.8130776E-04)
number of electron 674.0000008 magnetization 0.3682459
augmentation part 200.1961542 magnetization 0.2155273
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.100875 electrons x Angstroem
Tr[quadrupol] -14409.467869
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000298 eV
added-field ion interaction 9.617159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29626E-01 rms(broyden)= 0.29626E-01
rms(prec ) = 0.36585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
20.1593 7.4644 2.6687 1.9622 1.9622 2.4162 1.6364 0.9957 0.9957 1.3212
1.3212 1.2033 1.2033 1.0635 0.7748 0.7748 0.8185 0.6840 0.5500 0.5500
0.5795 0.5795 0.0739 0.5158 0.4184 0.3893 0.3893 0.3718 0.3579 0.1689
0.1858 0.1886 0.1984 0.1955 0.2088 0.3158 0.3013 0.2964 0.2895 0.2774
0.2285 0.2480 0.2412 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.26908643
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401434.87211454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06541884
PAW double counting = 61685.98181595 -60065.05334505
entropy T*S EENTRO = 0.00148061
eigenvalues EBANDS = -2605.03216696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83684824 eV
energy without entropy = -416.83832885 energy(sigma->0) = -416.83734177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10570
total energy-change (2. order) :-0.1610499E-01 (-0.2989468E-04)
number of electron 674.0000008 magnetization 0.2511643
augmentation part 200.1978277 magnetization 0.1555510
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.088153 electrons x Angstroem
Tr[quadrupol] -14409.573080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction 8.404255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19707E-01 rms(broyden)= 0.19707E-01
rms(prec ) = 0.24933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
14.4701 5.3814 2.1419 2.1419 2.4784 2.3308 1.2133 1.2133 1.3239 0.7369
0.7369 1.0094 1.0094 0.6270 0.6270 0.6550 0.6550 0.6178 0.6178 0.5306
0.4938 0.4938 0.0532 0.3997 0.3858 0.3365 0.3365 0.1688 0.1867 0.1867
0.1994 0.1950 0.3098 0.2984 0.2867 0.2795 0.2505 0.2295 0.2425 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.05625355
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401437.61486096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05584028
PAW double counting = 61684.85699962 -60063.94951176
entropy T*S EENTRO = 0.00142372
eigenvalues EBANDS = -2601.06207416
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85295323 eV
energy without entropy = -416.85437694 energy(sigma->0) = -416.85342780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.3623616E-02 (-0.1481659E-04)
number of electron 674.0000008 magnetization 0.1720392
augmentation part 200.1979380 magnetization 0.1083909
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.080091 electrons x Angstroem
Tr[quadrupol] -14409.683408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000188 eV
added-field ion interaction 7.635627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13794E-01 rms(broyden)= 0.13793E-01
rms(prec ) = 0.17317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
14.4214 6.3265 2.4760 2.3532 2.0578 2.0578 1.5564 1.2291 1.2291 0.7935
0.7935 1.0595 1.0595 0.7492 0.7492 0.7442 0.6137 0.6137 0.5233 0.5233
0.5838 0.5382 0.0534 0.4763 0.3858 0.3654 0.3397 0.1688 0.1867 0.1867
0.1994 0.1948 0.3153 0.3036 0.2953 0.2830 0.2796 0.2295 0.2505 0.2425
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.28766473
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401440.14167361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.05837744
PAW double counting = 61684.49212239 -60063.59564383
entropy T*S EENTRO = 0.00135730
eigenvalues EBANDS = -2597.76175776
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85657684 eV
energy without entropy = -416.85793415 energy(sigma->0) = -416.85702928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) :-0.1860962E-01 (-0.2447194E-04)
number of electron 674.0000008 magnetization 0.1155944
augmentation part 200.1982580 magnetization 0.0750309
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.071316 electrons x Angstroem
Tr[quadrupol] -14409.709847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000149 eV
added-field ion interaction 6.586288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10911E-01 rms(broyden)= 0.10910E-01
rms(prec ) = 0.13787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
14.4938 6.7410 2.0602 2.0602 2.4241 2.2880 2.2880 1.2813 1.2813 0.7479
0.7479 1.1479 1.1479 0.8564 0.8564 0.7820 0.6029 0.6029 0.5303 0.5303
0.5881 0.5269 0.5269 0.0527 0.3889 0.3695 0.3361 0.3361 0.1688 0.1866
0.1866 0.2000 0.1949 0.3144 0.2996 0.2928 0.2787 0.2655 0.2297 0.2507
0.2427 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.23836505
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401441.55469369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04401540
PAW double counting = 61684.11833555 -60063.23190411
entropy T*S EENTRO = 0.00135066
eigenvalues EBANDS = -2595.29363181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87518646 eV
energy without entropy = -416.87653712 energy(sigma->0) = -416.87563668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.8159222E-02 (-0.1350204E-04)
number of electron 674.0000008 magnetization 0.0725289
augmentation part 200.1984580 magnetization 0.0473816
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.062943 electrons x Angstroem
Tr[quadrupol] -14409.782711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000116 eV
added-field ion interaction 5.625222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75743E-02 rms(broyden)= 0.75739E-02
rms(prec ) = 0.92788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
15.3853 6.7760 2.3337 2.3337 2.4306 2.4306 2.3832 1.2877 1.2877 1.1984
1.1984 0.6809 0.6809 0.8814 0.8814 0.7584 0.5932 0.5932 0.6119 0.5298
0.5298 0.0527 0.5349 0.4935 0.4935 0.3881 0.3729 0.3398 0.1688 0.1867
0.1867 0.1993 0.1947 0.3264 0.3114 0.3019 0.2887 0.2785 0.2298 0.2624
0.2505 0.2407 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.27733136
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401443.51922770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03921181
PAW double counting = 61683.02489146 -60062.13906606
entropy T*S EENTRO = 0.00132408
eigenvalues EBANDS = -2592.37078711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88334568 eV
energy without entropy = -416.88466976 energy(sigma->0) = -416.88378704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8182
total energy-change (2. order) :-0.2196709E-02 (-0.3857120E-05)
number of electron 674.0000008 magnetization 0.0277846
augmentation part 200.1980324 magnetization 0.0111122
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.059091 electrons x Angstroem
Tr[quadrupol] -14409.835608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000102 eV
added-field ion interaction 5.280943 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51433E-02 rms(broyden)= 0.51432E-02
rms(prec ) = 0.64053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2443
16.3929 7.3406 2.9839 2.2368 2.2368 2.3775 2.1469 1.3012 1.3012 1.2935
1.2935 0.7319 0.7319 0.8721 0.8721 0.6041 0.6041 0.7202 0.7065 0.7065
0.0531 0.5265 0.5265 0.5570 0.5570 0.3884 0.3738 0.1688 0.1865 0.1865
0.1993 0.1947 0.3398 0.3344 0.3205 0.3008 0.3008 0.2890 0.2782 0.2298
0.2544 0.2488 0.2425 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.93306604
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401444.68957609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03929374
PAW double counting = 61682.15436188 -60061.26318929
entropy T*S EENTRO = 0.00135127
eigenvalues EBANDS = -2590.86382644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88554239 eV
energy without entropy = -416.88689367 energy(sigma->0) = -416.88599282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8908
total energy-change (2. order) :-0.3841777E-02 (-0.9048685E-05)
number of electron 674.0000008 magnetization 0.0006885
augmentation part 200.1973048 magnetization -0.0077121
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.055085 electrons x Angstroem
Tr[quadrupol] -14409.846052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 4.594245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29453E-02 rms(broyden)= 0.29450E-02
rms(prec ) = 0.38110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0603
11.5748 4.6707 2.4645 1.2874 1.2874 2.0539 1.5964 1.5964 1.3766 1.3766
1.1626 0.7166 0.7166 0.7670 0.7670 0.7645 0.6450 0.6450 0.0494 0.6054
0.5625 0.5028 0.5028 0.4147 0.4147 0.3698 0.1687 0.1861 0.1939 0.2044
0.3315 0.3195 0.2980 0.2980 0.2850 0.2776 0.2290 0.2481 0.2382 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.24638159
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401445.53403169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03771269
PAW double counting = 61681.52514448 -60060.62787188
entropy T*S EENTRO = 0.00134042
eigenvalues EBANDS = -2589.34103626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88938417 eV
energy without entropy = -416.89072459 energy(sigma->0) = -416.88983097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7902
total energy-change (2. order) :-0.1630534E-02 (-0.3894152E-05)
number of electron 674.0000008 magnetization 0.0055198
augmentation part 200.1973406 magnetization 0.0033022
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.053210 electrons x Angstroem
Tr[quadrupol] -14409.832605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000083 eV
added-field ion interaction 3.961584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20155E-02 rms(broyden)= 0.20152E-02
rms(prec ) = 0.26151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
11.7350 5.2071 2.3540 2.3540 1.3016 1.3016 1.5748 1.5748 1.6042 1.3345
1.1571 0.7218 0.7218 0.7843 0.7843 0.6176 0.6176 0.7099 0.7099 0.0493
0.5601 0.5510 0.4897 0.4897 0.4705 0.1688 0.3710 0.3697 0.2003 0.1937
0.1862 0.3309 0.3123 0.2978 0.2978 0.2775 0.2851 0.2298 0.2477 0.2391
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61372629
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401445.84930306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03677019
PAW double counting = 61681.36085538 -60060.46226941
entropy T*S EENTRO = 0.00135017
eigenvalues EBANDS = -2588.39512075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89101470 eV
energy without entropy = -416.89236487 energy(sigma->0) = -416.89146476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7493
total energy-change (2. order) :-0.1192993E-02 (-0.2623149E-05)
number of electron 674.0000008 magnetization 0.0188009
augmentation part 200.1972435 magnetization 0.0166426
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.052199 electrons x Angstroem
Tr[quadrupol] -14409.822052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000080 eV
added-field ion interaction 3.419114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10784E-02 rms(broyden)= 0.10779E-02
rms(prec ) = 0.11616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0803
11.6362 5.9221 2.3719 2.3719 1.2935 1.2935 1.8956 1.4012 1.4012 1.3778
1.1535 0.7202 0.7202 0.9378 0.7893 0.7893 0.7851 0.6305 0.6305 0.0501
0.5643 0.5329 0.5329 0.4909 0.4909 0.3968 0.1687 0.3697 0.1862 0.1935
0.2001 0.3388 0.3187 0.3081 0.2989 0.2935 0.2803 0.2772 0.2307 0.2479
0.2391 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07126014
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401446.20403024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03675054
PAW double counting = 61681.63037471 -60060.73272327
entropy T*S EENTRO = 0.00135156
eigenvalues EBANDS = -2587.49816762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89220770 eV
energy without entropy = -416.89355925 energy(sigma->0) = -416.89265822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6710
total energy-change (2. order) :-0.5606302E-03 (-0.8731174E-06)
number of electron 674.0000008 magnetization 0.0243564
augmentation part 200.1972487 magnetization 0.0199674
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.051284 electrons x Angstroem
Tr[quadrupol] -14409.822164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000077 eV
added-field ion interaction 3.053129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13345E-02 rms(broyden)= 0.13342E-02
rms(prec ) = 0.13767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
11.5713 6.0253 2.3748 2.3748 1.3203 1.3203 1.9839 1.4110 1.4110 1.4643
1.1335 1.1335 0.7268 0.7268 0.7988 0.7988 0.7408 0.6162 0.6162 0.0502
0.5975 0.5975 0.5516 0.5516 0.4027 0.4027 0.1687 0.3702 0.3612 0.1862
0.1927 0.2004 0.3382 0.2236 0.2350 0.2424 0.2474 0.3159 0.2956 0.2956
0.2767 0.2780 0.2814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.70527758
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401446.56860173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03712444
PAW double counting = 61681.80412223 -60060.90726920
entropy T*S EENTRO = 0.00135779
eigenvalues EBANDS = -2586.76775592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89276833 eV
energy without entropy = -416.89412612 energy(sigma->0) = -416.89322092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4750
total energy-change (2. order) :-0.2608738E-03 (-0.2901868E-06)
number of electron 674.0000008 magnetization 0.0201164
augmentation part 200.1973123 magnetization 0.0143173
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.051118 electrons x Angstroem
Tr[quadrupol] -14409.818905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 2.890713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13919E-02 rms(broyden)= 0.13916E-02
rms(prec ) = 0.14217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
11.4622 6.2003 2.4191 2.4191 1.3461 1.3461 2.0155 1.4695 1.4695 1.5616
1.1535 1.1535 0.7583 0.7583 0.8106 0.8106 0.0501 0.6073 0.6073 0.7274
0.6586 0.5923 0.5511 0.5511 0.5711 0.5711 0.3915 0.3712 0.1687 0.3438
0.1862 0.1929 0.1996 0.2039 0.3163 0.3035 0.3035 0.2936 0.2832 0.2778
0.2355 0.2491 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54286158
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401446.65157749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03684112
PAW double counting = 61681.85873275 -60060.96212659
entropy T*S EENTRO = 0.00135043
eigenvalues EBANDS = -2586.52208748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89302920 eV
energy without entropy = -416.89437963 energy(sigma->0) = -416.89347934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5540
total energy-change (2. order) :-0.2705817E-03 (-0.2790315E-06)
number of electron 674.0000008 magnetization 0.0052717
augmentation part 200.1973909 magnetization 0.0001443
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.050616 electrons x Angstroem
Tr[quadrupol] -14409.830103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000075 eV
added-field ion interaction 2.862344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97404E-03 rms(broyden)= 0.97362E-03
rms(prec ) = 0.10133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
10.5796 5.1501 2.7807 2.1418 1.7043 1.5160 1.5160 1.0814 1.0814 0.7879
0.7879 0.6565 0.6565 0.9337 0.8936 0.8002 0.7173 0.6769 0.6272 0.6272
0.5478 0.0980 0.4553 0.3929 0.1689 0.3739 0.1925 0.1990 0.2019 0.3377
0.3331 0.3125 0.2401 0.2522 0.2443 0.2489 0.3002 0.2896 0.2819 0.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.51449468
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401446.84521906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03660649
PAW double counting = 61681.71479496 -60060.81753553
entropy T*S EENTRO = 0.00135817
eigenvalues EBANDS = -2586.30077598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89329978 eV
energy without entropy = -416.89465795 energy(sigma->0) = -416.89375251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5744
total energy-change (2. order) :-0.1865995E-03 (-0.2752787E-06)
number of electron 674.0000008 magnetization 0.0003638
augmentation part 200.1975798 magnetization -0.0016215
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.050328 electrons x Angstroem
Tr[quadrupol] -14409.834517
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction 2.846053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57845E-03 rms(broyden)= 0.57774E-03
rms(prec ) = 0.68908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
10.6691 5.2106 2.9356 2.1358 1.9050 1.3956 1.3956 1.1268 1.1268 0.8061
0.8061 0.9137 0.9137 0.6589 0.6589 0.8077 0.7343 0.6847 0.6121 0.6121
0.6046 0.0941 0.5044 0.3940 0.1689 0.3738 0.1877 0.1947 0.2024 0.3480
0.3323 0.3231 0.2385 0.2492 0.2492 0.2443 0.2985 0.2985 0.2852 0.2852
0.2752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.49820471
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401446.88523682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03607041
PAW double counting = 61681.62670789 -60060.72969697
entropy T*S EENTRO = 0.00135747
eigenvalues EBANDS = -2586.24386956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89348638 eV
energy without entropy = -416.89484386 energy(sigma->0) = -416.89393887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4071
total energy-change (2. order) :-0.9872455E-04 (-0.1548076E-06)
number of electron 674.0000008 magnetization 0.0027401
augmentation part 200.1975883 magnetization 0.0020243
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.050037 electrons x Angstroem
Tr[quadrupol] -14409.837415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 2.829612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38565E-03 rms(broyden)= 0.38458E-03
rms(prec ) = 0.46317E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
10.7099 5.4359 3.0695 2.2252 1.9274 1.4162 1.4162 1.2446 1.2446 0.8485
0.8485 0.8516 0.8516 0.6606 0.6606 0.8309 0.6533 0.6533 0.6926 0.6464
0.6464 0.0910 0.4914 0.4914 0.3951 0.3743 0.1688 0.1799 0.1944 0.2038
0.3440 0.3321 0.2202 0.3130 0.2387 0.2504 0.2504 0.2443 0.3000 0.2915
0.2837 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.48176405
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401446.93722732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03601639
PAW double counting = 61681.63049784 -60060.73386533
entropy T*S EENTRO = 0.00135947
eigenvalues EBANDS = -2586.17510668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89358511 eV
energy without entropy = -416.89494457 energy(sigma->0) = -416.89403826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) :-0.6182316E-04 (-0.1119946E-06)
number of electron 674.0000008 magnetization 0.0045248
augmentation part 200.1975638 magnetization 0.0034539
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.049796 electrons x Angstroem
Tr[quadrupol] -14409.840418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000073 eV
added-field ion interaction 2.815964 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24523E-03 rms(broyden)= 0.24356E-03
rms(prec ) = 0.28447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
11.2228 6.0860 3.2873 2.2108 1.9648 1.5319 1.5319 1.3116 1.3116 0.9683
0.9683 0.6745 0.6745 0.9312 0.6737 0.6737 0.7473 0.7473 0.6718 0.6718
0.6290 0.6290 0.5356 0.0911 0.3951 0.3743 0.1687 0.1723 0.1929 0.1929
0.2033 0.3582 0.3359 0.3283 0.3103 0.2387 0.2488 0.2488 0.2447 0.2969
0.2906 0.2839 0.2781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.46811653
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401447.00160831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03602587
PAW double counting = 61681.64443178 -60060.74779410
entropy T*S EENTRO = 0.00136112
eigenvalues EBANDS = -2586.09715631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89364693 eV
energy without entropy = -416.89500805 energy(sigma->0) = -416.89410064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3963
total energy-change (2. order) :-0.4006321E-04 (-0.1143918E-06)
number of electron 674.0000008 magnetization 0.0063448
augmentation part 200.1975349 magnetization 0.0051091
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.049475 electrons x Angstroem
Tr[quadrupol] -14409.844658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 2.797847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26372E-03 rms(broyden)= 0.26217E-03
rms(prec ) = 0.28520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
11.2869 6.4117 3.3358 2.1999 1.9161 1.4845 1.4845 1.4637 1.4637 0.9586
0.9586 1.0080 0.6600 0.6600 0.7142 0.7142 0.7804 0.7404 0.6522 0.6522
0.6335 0.6335 0.5170 0.5170 0.0924 0.3951 0.3743 0.1685 0.1710 0.1938
0.1938 0.1994 0.3548 0.3311 0.3245 0.2377 0.2418 0.2490 0.2490 0.3094
0.2803 0.2803 0.2915 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45000085
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401447.09388633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03615648
PAW double counting = 61681.64967577 -60060.75325145
entropy T*S EENTRO = 0.00136079
eigenvalues EBANDS = -2585.98671959
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89368699 eV
energy without entropy = -416.89504778 energy(sigma->0) = -416.89414059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2881
total energy-change (2. order) :-0.2352528E-05 (-0.3557206E-07)
number of electron 674.0000008 magnetization 0.0063448
augmentation part 200.1975349 magnetization 0.0051091
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.049381 electrons x Angstroem
Tr[quadrupol] -14409.845887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000071 eV
added-field ion interaction 2.792504 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44465852
Ewald energy TEWEN = 351581.85234317
-Hartree energ DENC = -401447.12234750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03617585
PAW double counting = 61681.63630648 -60060.73980575
entropy T*S EENTRO = 0.00136049
eigenvalues EBANDS = -2585.95301393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89368935 eV
energy without entropy = -416.89504983 energy(sigma->0) = -416.89414284
--------------------------------------------------------------------------------------------------------
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 -73.9284 2 -73.9272 3 -73.9311 4 -73.9231 5 -73.9245
6 -73.9080 7 -73.9257 8 -73.9222 9 -73.9155 10 -73.9223
11 -73.9269 12 -73.9260 13 -73.9133 14 -73.9232 15 -73.9226
16 -73.9088 17 -74.4495 18 -74.4390 19 -74.4496 20 -74.4350
21 -74.4445 22 -74.4375 23 -74.4373 24 -74.4249 25 -74.4445
26 -74.4479 27 -74.4360 28 -74.4288 29 -74.4579 30 -74.4540
31 -74.4212 32 -74.4541 33 -74.4375 34 -74.4156 35 -74.4703
36 -74.4391 37 -74.4293 38 -74.4372 39 -74.4349 40 -74.4364
41 -74.4324 42 -74.4393 43 -74.4350 44 -74.4327 45 -74.4268
46 -74.4388 47 -74.4374 48 -74.4288 49 -73.9788 50 -73.8979
51 -74.1331 52 -73.9057 53 -73.8977 54 -73.9276 55 -73.9074
56 -73.9410 57 -73.9033 58 -73.9078 59 -73.9239 60 -73.9298
61 -73.9385 62 -73.9131 63 -73.9465 64 -73.9372 65 -43.0163
66 -40.8149 67 -39.9904 68 -40.5820 69 -78.0550 70 -76.9938
71 -75.7720 72 -76.3744 73 -94.5323
E-fermi : -0.2635 XC(G=0): -5.1620 alpha+bet : -5.3797
Fermi energy: -0.2635298788
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2589 1.00000
2 -22.4741 1.00000
3 -21.4256 1.00000
4 -20.2021 1.00000
5 -10.9575 1.00000
6 -10.3877 1.00000
7 -9.8807 1.00000
8 -9.2737 1.00000
9 -8.5149 1.00000
10 -8.0524 1.00000
11 -8.0439 1.00000
12 -8.0421 1.00000
13 -8.0409 1.00000
14 -8.0382 1.00000
15 -8.0351 1.00000
16 -7.7396 1.00000
17 -7.3914 1.00000
18 -7.3510 1.00000
19 -7.1212 1.00000
20 -7.1107 1.00000
21 -7.1074 1.00000
22 -6.9989 1.00000
23 -6.9687 1.00000
24 -6.9658 1.00000
25 -6.9643 1.00000
26 -6.9471 1.00000
27 -6.9429 1.00000
28 -6.9422 1.00000
29 -6.9399 1.00000
30 -6.9388 1.00000
31 -6.6901 1.00000
32 -6.5052 1.00000
33 -6.5039 1.00000
34 -6.4927 1.00000
35 -6.2635 1.00000
36 -6.2134 1.00000
37 -6.2021 1.00000
38 -6.2003 1.00000
39 -6.1996 1.00000
40 -6.1983 1.00000
41 -6.1970 1.00000
42 -6.1958 1.00000
43 -6.1946 1.00000
44 -6.1931 1.00000
45 -6.1921 1.00000
46 -6.1896 1.00000
47 -6.1880 1.00000
48 -6.1858 1.00000
49 -6.1856 1.00000
50 -6.1827 1.00000
51 -6.1323 1.00000
52 -6.0964 1.00000
53 -6.0898 1.00000
54 -6.0841 1.00000
55 -6.0450 1.00000
56 -6.0380 1.00000
57 -6.0327 1.00000
58 -6.0317 1.00000
59 -6.0295 1.00000
60 -6.0209 1.00000
61 -5.8965 1.00000
62 -5.8420 1.00000
63 -5.8367 1.00000
64 -5.8327 1.00000
65 -5.8310 1.00000
66 -5.8262 1.00000
67 -5.7348 1.00000
68 -5.7157 1.00000
69 -5.7135 1.00000
70 -5.7129 1.00000
71 -5.7096 1.00000
72 -5.7090 1.00000
73 -5.6505 1.00000
74 -5.3641 1.00000
75 -5.3613 1.00000
76 -5.3610 1.00000
77 -5.3577 1.00000
78 -5.3571 1.00000
79 -5.3551 1.00000
80 -5.2727 1.00000
81 -5.2613 1.00000
82 -5.2577 1.00000
83 -5.2109 1.00000
84 -5.2013 1.00000
85 -5.2008 1.00000
86 -5.1984 1.00000
87 -5.1966 1.00000
88 -5.1660 1.00000
89 -5.1623 1.00000
90 -5.1603 1.00000
91 -5.1584 1.00000
92 -5.1554 1.00000
93 -5.1529 1.00000
94 -5.1518 1.00000
95 -4.7918 1.00000
96 -4.7635 1.00000
97 -4.7480 1.00000
98 -4.7434 1.00000
99 -4.7403 1.00000
100 -4.7361 1.00000
101 -4.7132 1.00000
102 -4.6990 1.00000
103 -4.6984 1.00000
104 -4.6966 1.00000
105 -4.6929 1.00000
106 -4.6891 1.00000
107 -4.6871 1.00000
108 -4.6857 1.00000
109 -4.6829 1.00000
110 -4.6802 1.00000
111 -4.6780 1.00000
112 -4.6733 1.00000
113 -4.5818 1.00000
114 -4.5572 1.00000
115 -4.5566 1.00000
116 -4.5531 1.00000
117 -4.5492 1.00000
118 -4.5439 1.00000
119 -4.4528 1.00000
120 -4.3308 1.00000
121 -4.2701 1.00000
122 -4.2685 1.00000
123 -4.2605 1.00000
124 -4.2570 1.00000
125 -4.2554 1.00000
126 -4.2536 1.00000
127 -4.2505 1.00000
128 -4.2429 1.00000
129 -4.1758 1.00000
130 -4.1733 1.00000
131 -4.1643 1.00000
132 -4.1276 1.00000
133 -4.1212 1.00000
134 -4.1079 1.00000
135 -4.1015 1.00000
136 -4.1003 1.00000
137 -4.0971 1.00000
138 -4.0959 1.00000
139 -4.0432 1.00000
140 -3.9597 1.00000
141 -3.9542 1.00000
142 -3.9498 1.00000
143 -3.9488 1.00000
144 -3.9466 1.00000
145 -3.9408 1.00000
146 -3.9381 1.00000
147 -3.9374 1.00000
148 -3.9094 1.00000
149 -3.8302 1.00000
150 -3.8283 1.00000
151 -3.7247 1.00000
152 -3.7214 1.00000
153 -3.7176 1.00000
154 -3.7131 1.00000
155 -3.7112 1.00000
156 -3.7035 1.00000
157 -3.6436 1.00000
158 -3.6363 1.00000
159 -3.6342 1.00000
160 -3.4790 1.00000
161 -3.4708 1.00000
162 -3.4691 1.00000
163 -3.4683 1.00000
164 -3.4660 1.00000
165 -3.4577 1.00000
166 -3.3812 1.00000
167 -3.3725 1.00000
168 -3.3682 1.00000
169 -3.3672 1.00000
170 -3.3567 1.00000
171 -3.3494 1.00000
172 -3.3472 1.00000
173 -3.3427 1.00000
174 -3.2997 1.00000
175 -3.2962 1.00000
176 -3.2872 1.00000
177 -3.2837 1.00000
178 -3.2795 1.00000
179 -3.2754 1.00000
180 -3.2747 1.00000
181 -3.2728 1.00000
182 -3.2713 1.00000
183 -3.2705 1.00000
184 -3.2691 1.00000
185 -3.2678 1.00000
186 -3.2657 1.00000
187 -3.2631 1.00000
188 -3.2590 1.00000
189 -3.2579 1.00000
190 -3.2559 1.00000
191 -3.2546 1.00000
192 -3.2512 1.00000
193 -3.2336 1.00000
194 -3.1672 1.00000
195 -3.1394 1.00000
196 -3.1335 1.00000
197 -3.1294 1.00000
198 -3.1269 1.00000
199 -3.1253 1.00000
200 -3.1037 1.00000
201 -3.0793 1.00000
202 -3.0750 1.00000
203 -3.0673 1.00000
204 -3.0555 1.00000
205 -3.0542 1.00000
206 -3.0285 1.00000
207 -3.0007 1.00000
208 -2.9807 1.00000
209 -2.9785 1.00000
210 -2.9619 1.00000
211 -2.9529 1.00000
212 -2.9479 1.00000
213 -2.9445 1.00000
214 -2.9341 1.00000
215 -2.9306 1.00000
216 -2.8954 1.00000
217 -2.7636 1.00000
218 -2.5738 1.00000
219 -2.5682 1.00000
220 -2.5649 1.00000
221 -2.5635 1.00000
222 -2.5624 1.00000
223 -2.5563 1.00000
224 -2.4947 1.00000
225 -2.4923 1.00000
226 -2.4887 1.00000
227 -2.4882 1.00000
228 -2.4867 1.00000
229 -2.4845 1.00000
230 -2.4421 1.00000
231 -2.4391 1.00000
232 -2.4359 1.00000
233 -2.3835 1.00000
234 -2.3778 1.00000
235 -2.3549 1.00000
236 -2.2980 1.00000
237 -2.2935 1.00000
238 -2.2905 1.00000
239 -2.2875 1.00000
240 -2.2866 1.00000
241 -2.2749 1.00000
242 -2.2116 1.00000
243 -2.2047 1.00000
244 -2.1991 1.00000
245 -2.1967 1.00000
246 -2.1914 1.00000
247 -2.1007 1.00000
248 -1.9248 1.00000
249 -1.9171 1.00000
250 -1.9127 1.00000
251 -1.9096 1.00000
252 -1.8952 1.00000
253 -1.8931 1.00000
254 -1.8924 1.00000
255 -1.8600 1.00000
256 -1.8415 1.00000
257 -1.8396 1.00000
258 -1.8206 1.00000
259 -1.8167 1.00000
260 -1.8134 1.00000
261 -1.8114 1.00000
262 -1.8063 1.00000
263 -1.7873 1.00000
264 -1.7836 1.00000
265 -1.7832 1.00000
266 -1.7810 1.00000
267 -1.7784 1.00000
268 -1.7688 1.00000
269 -1.6237 1.00000
270 -1.6142 1.00000
271 -1.6127 1.00000
272 -1.6029 1.00000
273 -1.5904 1.00000
274 -1.5882 1.00000
275 -1.5593 1.00000
276 -1.5467 1.00000
277 -1.5427 1.00000
278 -1.5381 1.00000
279 -1.5256 1.00000
280 -1.5052 1.00000
281 -1.4893 1.00000
282 -1.4877 1.00000
283 -1.4855 1.00000
284 -1.4779 1.00000
285 -1.4613 1.00000
286 -1.4539 1.00000
287 -1.4490 1.00000
288 -1.3423 1.00000
289 -1.3343 1.00000
290 -1.3249 1.00000
291 -1.3219 1.00000
292 -1.3195 1.00000
293 -1.3166 1.00000
294 -1.3022 1.00000
295 -1.2239 1.00000
296 -1.2158 1.00000
297 -1.2120 1.00000
298 -1.0361 1.00000
299 -1.0270 1.00000
300 -0.9923 1.00000
301 -0.8255 1.00000
302 -0.8181 1.00000
303 -0.8054 1.00000
304 -0.8010 1.00000
305 -0.7993 1.00000
306 -0.7956 1.00000
307 -0.7448 1.00000
308 -0.7415 1.00000
309 -0.6895 1.00000
310 -0.6115 1.00000
311 -0.6011 1.00000
312 -0.5967 1.00000
313 -0.5919 1.00000
314 -0.5837 1.00000
315 -0.5355 1.00000
316 -0.4878 1.00000
317 -0.4816 1.00000
318 -0.4308 1.00001
319 -0.4000 1.00039
320 -0.3950 1.00064
321 -0.3929 1.00078
322 -0.2918 0.90364
323 -0.2827 0.80005
324 -0.2374 0.11810
325 -0.2344 0.08793
326 -0.2257 0.02211
327 -0.2240 0.01241
328 -0.2216 0.00070
329 -0.2203 -0.00490
330 -0.2176 -0.01458
331 -0.2153 -0.02105
332 -0.2148 -0.02221
333 -0.2135 -0.02527
334 -0.2096 -0.03150
335 -0.1952 -0.03289
336 -0.1727 -0.01377
337 -0.1709 -0.01247
338 -0.1678 -0.01046
339 -0.0247 -0.00000
340 -0.0023 -0.00000
341 0.0008 -0.00000
342 0.0051 -0.00000
343 0.0127 -0.00000
344 0.0149 -0.00000
345 0.0154 -0.00000
346 0.0225 -0.00000
347 0.0308 -0.00000
348 0.0328 -0.00000
349 0.0365 -0.00000
350 0.0402 -0.00000
351 0.0430 -0.00000
352 0.0473 -0.00000
353 0.1588 -0.00000
354 0.3098 -0.00000
355 0.3133 -0.00000
356 0.3202 -0.00000
357 0.3415 -0.00000
358 0.3421 -0.00000
359 0.3455 -0.00000
360 0.4283 -0.00000
361 0.6710 -0.00000
362 0.6804 -0.00000
363 0.7214 -0.00000
364 1.5859 0.00000
365 1.7939 0.00000
366 1.7958 0.00000
367 1.7982 0.00000
368 1.8000 0.00000
369 1.8005 0.00000
370 1.8012 0.00000
371 2.0582 0.00000
372 2.0891 0.00000
373 2.1125 0.00000
374 2.1212 0.00000
375 2.1262 0.00000
376 2.1337 0.00000
377 2.1410 0.00000
378 2.1507 0.00000
379 2.2760 0.00000
380 2.3237 0.00000
381 2.3242 0.00000
382 2.3352 0.00000
383 2.3402 0.00000
384 2.3476 0.00000
385 2.3890 0.00000
386 2.4676 0.00000
387 2.4762 0.00000
388 2.4969 0.00000
389 2.8074 0.00000
390 2.8098 0.00000
391 2.8241 0.00000
392 3.4031 0.00000
393 3.4404 0.00000
394 3.4462 0.00000
395 3.4526 0.00000
396 3.4722 0.00000
397 3.5413 0.00000
398 4.1897 0.00000
399 4.2798 0.00000
400 4.3577 0.00000
401 4.4263 0.00000
402 4.4429 0.00000
403 4.5347 0.00000
404 4.7697 0.00000
405 5.0641 0.00000
406 5.2260 0.00000
407 5.2418 0.00000
408 5.2887 0.00000
409 5.3009 0.00000
410 5.3224 0.00000
411 5.3838 0.00000
412 5.4144 0.00000
413 5.5318 0.00000
414 5.6110 0.00000
415 5.6614 0.00000
416 5.7623 0.00000
417 5.8008 0.00000
418 5.8279 0.00000
419 5.8658 0.00000
420 5.9628 0.00000
421 6.0029 0.00000
422 6.0236 0.00000
423 6.1660 0.00000
424 6.2688 0.00000
425 6.3090 0.00000
426 6.3451 0.00000
427 6.3904 0.00000
428 6.3955 0.00000
429 6.4392 0.00000
430 6.6017 0.00000
431 6.7467 0.00000
432 6.8272 0.00000
433 6.8498 0.00000
434 6.8950 0.00000
435 6.9056 0.00000
436 7.0128 0.00000
437 7.0362 0.00000
438 7.0913 0.00000
439 7.1094 0.00000
440 7.1215 0.00000
441 7.1501 0.00000
442 7.2343 0.00000
443 7.2392 0.00000
444 7.3021 0.00000
445 7.3575 0.00000
446 7.4126 0.00000
447 7.4219 0.00000
448 7.4864 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2587 1.00000
2 -22.4740 1.00000
3 -21.4254 1.00000
4 -20.2021 1.00000
5 -10.9573 1.00000
6 -10.3876 1.00000
7 -9.6372 1.00000
8 -9.2737 1.00000
9 -8.9574 1.00000
10 -8.3502 1.00000
11 -8.3458 1.00000
12 -8.2760 1.00000
13 -7.7596 1.00000
14 -7.6145 1.00000
15 -7.4585 1.00000
16 -7.4551 1.00000
17 -7.3274 1.00000
18 -7.1508 1.00000
19 -7.1252 1.00000
20 -7.1234 1.00000
21 -7.1130 1.00000
22 -7.1021 1.00000
23 -6.9497 1.00000
24 -6.9398 1.00000
25 -6.8837 1.00000
26 -6.7899 1.00000
27 -6.7804 1.00000
28 -6.7711 1.00000
29 -6.7287 1.00000
30 -6.7172 1.00000
31 -6.6963 1.00000
32 -6.6061 1.00000
33 -6.5862 1.00000
34 -6.5697 1.00000
35 -6.5011 1.00000
36 -6.4939 1.00000
37 -6.4816 1.00000
38 -6.3906 1.00000
39 -6.3803 1.00000
40 -6.3767 1.00000
41 -6.3549 1.00000
42 -6.3521 1.00000
43 -6.2652 1.00000
44 -6.2414 1.00000
45 -6.2357 1.00000
46 -6.2246 1.00000
47 -6.1817 1.00000
48 -6.1423 1.00000
49 -6.1349 1.00000
50 -6.1194 1.00000
51 -6.0727 1.00000
52 -6.0700 1.00000
53 -6.0423 1.00000
54 -6.0359 1.00000
55 -6.0092 1.00000
56 -6.0079 1.00000
57 -6.0003 1.00000
58 -5.9854 1.00000
59 -5.9782 1.00000
60 -5.9748 1.00000
61 -5.9682 1.00000
62 -5.9652 1.00000
63 -5.9634 1.00000
64 -5.9610 1.00000
65 -5.8770 1.00000
66 -5.8726 1.00000
67 -5.8178 1.00000
68 -5.8056 1.00000
69 -5.7741 1.00000
70 -5.7360 1.00000
71 -5.7071 1.00000
72 -5.6724 1.00000
73 -5.6284 1.00000
74 -5.6157 1.00000
75 -5.6128 1.00000
76 -5.5684 1.00000
77 -5.5543 1.00000
78 -5.5482 1.00000
79 -5.4212 1.00000
80 -5.4183 1.00000
81 -5.3073 1.00000
82 -5.3038 1.00000
83 -5.2435 1.00000
84 -5.2429 1.00000
85 -5.2053 1.00000
86 -5.1923 1.00000
87 -5.1788 1.00000
88 -5.0936 1.00000
89 -5.0904 1.00000
90 -5.0747 1.00000
91 -5.0708 1.00000
92 -5.0315 1.00000
93 -5.0237 1.00000
94 -5.0084 1.00000
95 -4.9995 1.00000
96 -4.9614 1.00000
97 -4.9059 1.00000
98 -4.8993 1.00000
99 -4.8515 1.00000
100 -4.8422 1.00000
101 -4.8039 1.00000
102 -4.7951 1.00000
103 -4.7869 1.00000
104 -4.7707 1.00000
105 -4.7615 1.00000
106 -4.7235 1.00000
107 -4.7130 1.00000
108 -4.6622 1.00000
109 -4.6487 1.00000
110 -4.6355 1.00000
111 -4.6140 1.00000
112 -4.5840 1.00000
113 -4.5750 1.00000
114 -4.5380 1.00000
115 -4.5253 1.00000
116 -4.5101 1.00000
117 -4.4638 1.00000
118 -4.3969 1.00000
119 -4.3858 1.00000
120 -4.3636 1.00000
121 -4.3450 1.00000
122 -4.3355 1.00000
123 -4.2794 1.00000
124 -4.2694 1.00000
125 -4.2404 1.00000
126 -4.1876 1.00000
127 -4.1785 1.00000
128 -4.1763 1.00000
129 -4.1686 1.00000
130 -4.1452 1.00000
131 -4.1067 1.00000
132 -4.0779 1.00000
133 -4.0743 1.00000
134 -4.0720 1.00000
135 -4.0632 1.00000
136 -4.0355 1.00000
137 -4.0216 1.00000
138 -4.0047 1.00000
139 -3.9950 1.00000
140 -3.9787 1.00000
141 -3.9654 1.00000
142 -3.9495 1.00000
143 -3.9442 1.00000
144 -3.9161 1.00000
145 -3.8897 1.00000
146 -3.8532 1.00000
147 -3.7888 1.00000
148 -3.7775 1.00000
149 -3.7738 1.00000
150 -3.7677 1.00000
151 -3.7619 1.00000
152 -3.7587 1.00000
153 -3.7307 1.00000
154 -3.6956 1.00000
155 -3.6902 1.00000
156 -3.6683 1.00000
157 -3.6409 1.00000
158 -3.6361 1.00000
159 -3.6203 1.00000
160 -3.6111 1.00000
161 -3.5773 1.00000
162 -3.5661 1.00000
163 -3.5636 1.00000
164 -3.5578 1.00000
165 -3.5511 1.00000
166 -3.5454 1.00000
167 -3.5122 1.00000
168 -3.5021 1.00000
169 -3.4975 1.00000
170 -3.4500 1.00000
171 -3.4430 1.00000
172 -3.4295 1.00000
173 -3.4233 1.00000
174 -3.4168 1.00000
175 -3.3998 1.00000
176 -3.3879 1.00000
177 -3.3779 1.00000
178 -3.3736 1.00000
179 -3.3599 1.00000
180 -3.3499 1.00000
181 -3.3068 1.00000
182 -3.2864 1.00000
183 -3.2738 1.00000
184 -3.2611 1.00000
185 -3.2527 1.00000
186 -3.2460 1.00000
187 -3.2415 1.00000
188 -3.2252 1.00000
189 -3.2113 1.00000
190 -3.2082 1.00000
191 -3.2035 1.00000
192 -3.1989 1.00000
193 -3.1856 1.00000
194 -3.1779 1.00000
195 -3.1637 1.00000
196 -3.1578 1.00000
197 -3.1064 1.00000
198 -3.0972 1.00000
199 -3.0721 1.00000
200 -3.0182 1.00000
201 -3.0013 1.00000
202 -2.9686 1.00000
203 -2.9216 1.00000
204 -2.9186 1.00000
205 -2.9162 1.00000
206 -2.8952 1.00000
207 -2.8897 1.00000
208 -2.8827 1.00000
209 -2.8494 1.00000
210 -2.7954 1.00000
211 -2.7802 1.00000
212 -2.7765 1.00000
213 -2.7740 1.00000
214 -2.7601 1.00000
215 -2.6302 1.00000
216 -2.6209 1.00000
217 -2.6124 1.00000
218 -2.6064 1.00000
219 -2.5845 1.00000
220 -2.5640 1.00000
221 -2.4524 1.00000
222 -2.4468 1.00000
223 -2.4415 1.00000
224 -2.4366 1.00000
225 -2.4317 1.00000
226 -2.4283 1.00000
227 -2.4246 1.00000
228 -2.4231 1.00000
229 -2.4093 1.00000
230 -2.4072 1.00000
231 -2.3899 1.00000
232 -2.3652 1.00000
233 -2.3473 1.00000
234 -2.3365 1.00000
235 -2.3283 1.00000
236 -2.3172 1.00000
237 -2.2415 1.00000
238 -2.2365 1.00000
239 -2.2272 1.00000
240 -2.2153 1.00000
241 -2.1844 1.00000
242 -2.1671 1.00000
243 -2.1619 1.00000
244 -2.1081 1.00000
245 -2.0578 1.00000
246 -2.0322 1.00000
247 -2.0211 1.00000
248 -1.9986 1.00000
249 -1.9839 1.00000
250 -1.9663 1.00000
251 -1.9604 1.00000
252 -1.9158 1.00000
253 -1.8782 1.00000
254 -1.8584 1.00000
255 -1.8462 1.00000
256 -1.8265 1.00000
257 -1.7805 1.00000
258 -1.7733 1.00000
259 -1.6887 1.00000
260 -1.6650 1.00000
261 -1.6609 1.00000
262 -1.6485 1.00000
263 -1.6421 1.00000
264 -1.6308 1.00000
265 -1.6236 1.00000
266 -1.5816 1.00000
267 -1.5735 1.00000
268 -1.4941 1.00000
269 -1.4823 1.00000
270 -1.4620 1.00000
271 -1.4579 1.00000
272 -1.4509 1.00000
273 -1.4359 1.00000
274 -1.4086 1.00000
275 -1.3952 1.00000
276 -1.3798 1.00000
277 -1.3722 1.00000
278 -1.3670 1.00000
279 -1.3624 1.00000
280 -1.3581 1.00000
281 -1.3332 1.00000
282 -1.3219 1.00000
283 -1.3162 1.00000
284 -1.2886 1.00000
285 -1.2693 1.00000
286 -1.2588 1.00000
287 -1.2443 1.00000
288 -1.2162 1.00000
289 -1.2007 1.00000
290 -1.1675 1.00000
291 -1.1624 1.00000
292 -1.1189 1.00000
293 -1.1072 1.00000
294 -1.1041 1.00000
295 -1.1020 1.00000
296 -1.0865 1.00000
297 -1.0533 1.00000
298 -0.9474 1.00000
299 -0.9350 1.00000
300 -0.9052 1.00000
301 -0.8924 1.00000
302 -0.8824 1.00000
303 -0.8788 1.00000
304 -0.8562 1.00000
305 -0.8317 1.00000
306 -0.8168 1.00000
307 -0.7738 1.00000
308 -0.7640 1.00000
309 -0.7486 1.00000
310 -0.7089 1.00000
311 -0.6983 1.00000
312 -0.6955 1.00000
313 -0.6778 1.00000
314 -0.6460 1.00000
315 -0.6324 1.00000
316 -0.6289 1.00000
317 -0.5852 1.00000
318 -0.5757 1.00000
319 -0.5706 1.00000
320 -0.5530 1.00000
321 -0.5214 1.00000
322 -0.5104 1.00000
323 -0.4803 1.00000
324 -0.4689 1.00000
325 -0.4535 1.00000
326 -0.4482 1.00000
327 -0.4428 1.00000
328 -0.4369 1.00001
329 -0.4305 1.00001
330 -0.4000 1.00039
331 -0.3974 1.00051
332 -0.3871 1.00131
333 -0.3829 1.00189
334 -0.3707 1.00488
335 -0.3684 1.00575
336 -0.3296 1.03419
337 -0.2792 0.75118
338 -0.2581 0.40795
339 -0.2506 0.28915
340 -0.2431 0.18373
341 -0.1986 -0.03471
342 -0.1929 -0.03129
343 -0.1870 -0.02627
344 -0.1851 -0.02448
345 -0.1783 -0.01836
346 -0.1760 -0.01643
347 -0.1522 -0.00359
348 -0.1505 -0.00314
349 -0.0268 -0.00000
350 0.0057 -0.00000
351 0.0068 -0.00000
352 0.0426 -0.00000
353 0.0484 -0.00000
354 0.0691 -0.00000
355 0.0770 -0.00000
356 0.0806 -0.00000
357 0.2776 -0.00000
358 0.3900 -0.00000
359 0.4077 -0.00000
360 0.4088 -0.00000
361 0.5123 -0.00000
362 0.5570 -0.00000
363 0.5866 -0.00000
364 0.5947 -0.00000
365 0.6743 -0.00000
366 1.2180 0.00000
367 1.3389 0.00000
368 1.3486 0.00000
369 1.4135 0.00000
370 1.5060 0.00000
371 1.5868 0.00000
372 1.6358 0.00000
373 1.6933 0.00000
374 1.7149 0.00000
375 1.7190 0.00000
376 1.8231 0.00000
377 1.9222 0.00000
378 2.0390 0.00000
379 2.0532 0.00000
380 2.2216 0.00000
381 2.2348 0.00000
382 2.6891 0.00000
383 2.7154 0.00000
384 2.7326 0.00000
385 2.7702 0.00000
386 2.9208 0.00000
387 3.0311 0.00000
388 3.2594 0.00000
389 3.2609 0.00000
390 3.2968 0.00000
391 3.3171 0.00000
392 3.7107 0.00000
393 3.7652 0.00000
394 3.8749 0.00000
395 3.9181 0.00000
396 3.9929 0.00000
397 4.0385 0.00000
398 4.0629 0.00000
399 4.1850 0.00000
400 4.2064 0.00000
401 4.7450 0.00000
402 4.9794 0.00000
403 4.9935 0.00000
404 5.0008 0.00000
405 5.1375 0.00000
406 5.1950 0.00000
407 5.2343 0.00000
408 5.3157 0.00000
409 5.3734 0.00000
410 5.4073 0.00000
411 5.4179 0.00000
412 5.4824 0.00000
413 5.6164 0.00000
414 5.6729 0.00000
415 5.7013 0.00000
416 5.7504 0.00000
417 5.8685 0.00000
418 5.8932 0.00000
419 5.9144 0.00000
420 5.9288 0.00000
421 5.9317 0.00000
422 5.9466 0.00000
423 5.9615 0.00000
424 5.9936 0.00000
425 6.0454 0.00000
426 6.1042 0.00000
427 6.2381 0.00000
428 6.2796 0.00000
429 6.4185 0.00000
430 6.4451 0.00000
431 6.5101 0.00000
432 6.5752 0.00000
433 6.5950 0.00000
434 6.6627 0.00000
435 6.7080 0.00000
436 6.7202 0.00000
437 6.7414 0.00000
438 6.7730 0.00000
439 6.8064 0.00000
440 6.8371 0.00000
441 6.8766 0.00000
442 6.8911 0.00000
443 6.9288 0.00000
444 6.9696 0.00000
445 6.9995 0.00000
446 7.1668 0.00000
447 7.2411 0.00000
448 7.3139 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2587 1.00000
2 -22.4740 1.00000
3 -21.4255 1.00000
4 -20.2021 1.00000
5 -10.9572 1.00000
6 -10.3876 1.00000
7 -9.6371 1.00000
8 -9.2735 1.00000
9 -8.9577 1.00000
10 -8.3505 1.00000
11 -8.3456 1.00000
12 -8.2759 1.00000
13 -7.7564 1.00000
14 -7.6195 1.00000
15 -7.4580 1.00000
16 -7.4551 1.00000
17 -7.3289 1.00000
18 -7.1508 1.00000
19 -7.1254 1.00000
20 -7.1235 1.00000
21 -7.1119 1.00000
22 -7.1004 1.00000
23 -6.9479 1.00000
24 -6.9389 1.00000
25 -6.8840 1.00000
26 -6.7918 1.00000
27 -6.7794 1.00000
28 -6.7733 1.00000
29 -6.7283 1.00000
30 -6.7169 1.00000
31 -6.6914 1.00000
32 -6.6069 1.00000
33 -6.5897 1.00000
34 -6.5697 1.00000
35 -6.5008 1.00000
36 -6.4947 1.00000
37 -6.4839 1.00000
38 -6.3914 1.00000
39 -6.3806 1.00000
40 -6.3761 1.00000
41 -6.3555 1.00000
42 -6.3514 1.00000
43 -6.2654 1.00000
44 -6.2436 1.00000
45 -6.2364 1.00000
46 -6.2224 1.00000
47 -6.1803 1.00000
48 -6.1419 1.00000
49 -6.1350 1.00000
50 -6.1149 1.00000
51 -6.0730 1.00000
52 -6.0701 1.00000
53 -6.0410 1.00000
54 -6.0390 1.00000
55 -6.0129 1.00000
56 -6.0077 1.00000
57 -5.9996 1.00000
58 -5.9825 1.00000
59 -5.9768 1.00000
60 -5.9743 1.00000
61 -5.9667 1.00000
62 -5.9648 1.00000
63 -5.9631 1.00000
64 -5.9564 1.00000
65 -5.8826 1.00000
66 -5.8731 1.00000
67 -5.8194 1.00000
68 -5.8063 1.00000
69 -5.7750 1.00000
70 -5.7349 1.00000
71 -5.7079 1.00000
72 -5.6740 1.00000
73 -5.6281 1.00000
74 -5.6142 1.00000
75 -5.6120 1.00000
76 -5.5669 1.00000
77 -5.5549 1.00000
78 -5.5483 1.00000
79 -5.4226 1.00000
80 -5.4204 1.00000
81 -5.3078 1.00000
82 -5.3045 1.00000
83 -5.2458 1.00000
84 -5.2421 1.00000
85 -5.2008 1.00000
86 -5.1910 1.00000
87 -5.1823 1.00000
88 -5.0949 1.00000
89 -5.0922 1.00000
90 -5.0757 1.00000
91 -5.0711 1.00000
92 -5.0305 1.00000
93 -5.0248 1.00000
94 -5.0029 1.00000
95 -4.9947 1.00000
96 -4.9698 1.00000
97 -4.9050 1.00000
98 -4.9018 1.00000
99 -4.8490 1.00000
100 -4.8430 1.00000
101 -4.8050 1.00000
102 -4.7947 1.00000
103 -4.7825 1.00000
104 -4.7683 1.00000
105 -4.7652 1.00000
106 -4.7261 1.00000
107 -4.7210 1.00000
108 -4.6518 1.00000
109 -4.6440 1.00000
110 -4.6303 1.00000
111 -4.6145 1.00000
112 -4.5952 1.00000
113 -4.5792 1.00000
114 -4.5342 1.00000
115 -4.5266 1.00000
116 -4.5131 1.00000
117 -4.4579 1.00000
118 -4.3949 1.00000
119 -4.3861 1.00000
120 -4.3695 1.00000
121 -4.3539 1.00000
122 -4.3312 1.00000
123 -4.2935 1.00000
124 -4.2663 1.00000
125 -4.2208 1.00000
126 -4.1883 1.00000
127 -4.1774 1.00000
128 -4.1706 1.00000
129 -4.1508 1.00000
130 -4.1462 1.00000
131 -4.1169 1.00000
132 -4.0778 1.00000
133 -4.0746 1.00000
134 -4.0736 1.00000
135 -4.0643 1.00000
136 -4.0536 1.00000
137 -4.0150 1.00000
138 -4.0039 1.00000
139 -3.9934 1.00000
140 -3.9816 1.00000
141 -3.9612 1.00000
142 -3.9513 1.00000
143 -3.9343 1.00000
144 -3.9026 1.00000
145 -3.8773 1.00000
146 -3.8592 1.00000
147 -3.7845 1.00000
148 -3.7780 1.00000
149 -3.7716 1.00000
150 -3.7686 1.00000
151 -3.7615 1.00000
152 -3.7586 1.00000
153 -3.7291 1.00000
154 -3.6926 1.00000
155 -3.6905 1.00000
156 -3.6679 1.00000
157 -3.6419 1.00000
158 -3.6370 1.00000
159 -3.6213 1.00000
160 -3.6149 1.00000
161 -3.5804 1.00000
162 -3.5705 1.00000
163 -3.5638 1.00000
164 -3.5580 1.00000
165 -3.5540 1.00000
166 -3.5383 1.00000
167 -3.5167 1.00000
168 -3.5108 1.00000
169 -3.5006 1.00000
170 -3.4516 1.00000
171 -3.4407 1.00000
172 -3.4299 1.00000
173 -3.4240 1.00000
174 -3.4147 1.00000
175 -3.4071 1.00000
176 -3.3874 1.00000
177 -3.3843 1.00000
178 -3.3742 1.00000
179 -3.3636 1.00000
180 -3.3537 1.00000
181 -3.3045 1.00000
182 -3.2890 1.00000
183 -3.2747 1.00000
184 -3.2587 1.00000
185 -3.2552 1.00000
186 -3.2463 1.00000
187 -3.2365 1.00000
188 -3.2233 1.00000
189 -3.2095 1.00000
190 -3.2066 1.00000
191 -3.2027 1.00000
192 -3.1959 1.00000
193 -3.1860 1.00000
194 -3.1750 1.00000
195 -3.1673 1.00000
196 -3.1569 1.00000
197 -3.1097 1.00000
198 -3.0978 1.00000
199 -3.0774 1.00000
200 -3.0161 1.00000
201 -2.9949 1.00000
202 -2.9905 1.00000
203 -2.9253 1.00000
204 -2.9175 1.00000
205 -2.9090 1.00000
206 -2.9053 1.00000
207 -2.8882 1.00000
208 -2.8814 1.00000
209 -2.8445 1.00000
210 -2.7946 1.00000
211 -2.7790 1.00000
212 -2.7736 1.00000
213 -2.7725 1.00000
214 -2.7417 1.00000
215 -2.6316 1.00000
216 -2.6185 1.00000
217 -2.6120 1.00000
218 -2.6080 1.00000
219 -2.5923 1.00000
220 -2.5739 1.00000
221 -2.4512 1.00000
222 -2.4480 1.00000
223 -2.4426 1.00000
224 -2.4390 1.00000
225 -2.4315 1.00000
226 -2.4305 1.00000
227 -2.4258 1.00000
228 -2.4229 1.00000
229 -2.4159 1.00000
230 -2.4076 1.00000
231 -2.3865 1.00000
232 -2.3665 1.00000
233 -2.3489 1.00000
234 -2.3332 1.00000
235 -2.3279 1.00000
236 -2.3159 1.00000
237 -2.2380 1.00000
238 -2.2336 1.00000
239 -2.2296 1.00000
240 -2.2251 1.00000
241 -2.1794 1.00000
242 -2.1678 1.00000
243 -2.1533 1.00000
244 -2.0902 1.00000
245 -2.0581 1.00000
246 -2.0366 1.00000
247 -2.0261 1.00000
248 -1.9957 1.00000
249 -1.9857 1.00000
250 -1.9645 1.00000
251 -1.9565 1.00000
252 -1.9149 1.00000
253 -1.8761 1.00000
254 -1.8701 1.00000
255 -1.8475 1.00000
256 -1.8297 1.00000
257 -1.7770 1.00000
258 -1.7745 1.00000
259 -1.6826 1.00000
260 -1.6702 1.00000
261 -1.6620 1.00000
262 -1.6481 1.00000
263 -1.6363 1.00000
264 -1.6275 1.00000
265 -1.6232 1.00000
266 -1.5815 1.00000
267 -1.5757 1.00000
268 -1.4940 1.00000
269 -1.4795 1.00000
270 -1.4624 1.00000
271 -1.4567 1.00000
272 -1.4483 1.00000
273 -1.4373 1.00000
274 -1.4077 1.00000
275 -1.4019 1.00000
276 -1.3831 1.00000
277 -1.3770 1.00000
278 -1.3691 1.00000
279 -1.3615 1.00000
280 -1.3576 1.00000
281 -1.3329 1.00000
282 -1.3246 1.00000
283 -1.3168 1.00000
284 -1.2923 1.00000
285 -1.2690 1.00000
286 -1.2581 1.00000
287 -1.2472 1.00000
288 -1.2170 1.00000
289 -1.1907 1.00000
290 -1.1674 1.00000
291 -1.1616 1.00000
292 -1.1185 1.00000
293 -1.1071 1.00000
294 -1.1047 1.00000
295 -1.1013 1.00000
296 -1.0864 1.00000
297 -1.0614 1.00000
298 -0.9489 1.00000
299 -0.9361 1.00000
300 -0.9045 1.00000
301 -0.8929 1.00000
302 -0.8804 1.00000
303 -0.8776 1.00000
304 -0.8537 1.00000
305 -0.8345 1.00000
306 -0.8107 1.00000
307 -0.7769 1.00000
308 -0.7653 1.00000
309 -0.7487 1.00000
310 -0.7074 1.00000
311 -0.6978 1.00000
312 -0.6944 1.00000
313 -0.6767 1.00000
314 -0.6464 1.00000
315 -0.6318 1.00000
316 -0.6250 1.00000
317 -0.5847 1.00000
318 -0.5761 1.00000
319 -0.5691 1.00000
320 -0.5558 1.00000
321 -0.5203 1.00000
322 -0.5101 1.00000
323 -0.4798 1.00000
324 -0.4757 1.00000
325 -0.4520 1.00000
326 -0.4475 1.00000
327 -0.4417 1.00000
328 -0.4367 1.00001
329 -0.4304 1.00001
330 -0.3998 1.00040
331 -0.3961 1.00057
332 -0.3861 1.00143
333 -0.3856 1.00150
334 -0.3696 1.00529
335 -0.3643 1.00760
336 -0.3226 1.03515
337 -0.2777 0.72950
338 -0.2559 0.37217
339 -0.2495 0.27280
340 -0.2406 0.15359
341 -0.1983 -0.03459
342 -0.1929 -0.03132
343 -0.1877 -0.02695
344 -0.1836 -0.02314
345 -0.1800 -0.01981
346 -0.1782 -0.01822
347 -0.1527 -0.00374
348 -0.1498 -0.00298
349 -0.0265 -0.00000
350 -0.0023 -0.00000
351 0.0064 -0.00000
352 0.0423 -0.00000
353 0.0482 -0.00000
354 0.0690 -0.00000
355 0.0785 -0.00000
356 0.0809 -0.00000
357 0.2792 -0.00000
358 0.3895 -0.00000
359 0.4066 -0.00000
360 0.4090 -0.00000
361 0.5155 -0.00000
362 0.5548 -0.00000
363 0.5858 -0.00000
364 0.5995 -0.00000
365 0.6788 -0.00000
366 1.2191 0.00000
367 1.3382 0.00000
368 1.3482 0.00000
369 1.4226 0.00000
370 1.5064 0.00000
371 1.5761 0.00000
372 1.6316 0.00000
373 1.6895 0.00000
374 1.7134 0.00000
375 1.7166 0.00000
376 1.8273 0.00000
377 1.9309 0.00000
378 2.0398 0.00000
379 2.0480 0.00000
380 2.2218 0.00000
381 2.2286 0.00000
382 2.6968 0.00000
383 2.7159 0.00000
384 2.7261 0.00000
385 2.7705 0.00000
386 2.9269 0.00000
387 3.0143 0.00000
388 3.2596 0.00000
389 3.2607 0.00000
390 3.2967 0.00000
391 3.3135 0.00000
392 3.7184 0.00000
393 3.7407 0.00000
394 3.9015 0.00000
395 3.9062 0.00000
396 3.9854 0.00000
397 4.0370 0.00000
398 4.0716 0.00000
399 4.1897 0.00000
400 4.2042 0.00000
401 4.7467 0.00000
402 4.9828 0.00000
403 4.9930 0.00000
404 5.0171 0.00000
405 5.1039 0.00000
406 5.1934 0.00000
407 5.2371 0.00000
408 5.3268 0.00000
409 5.4040 0.00000
410 5.4087 0.00000
411 5.4609 0.00000
412 5.4906 0.00000
413 5.6196 0.00000
414 5.6893 0.00000
415 5.7149 0.00000
416 5.7435 0.00000
417 5.8384 0.00000
418 5.8799 0.00000
419 5.9178 0.00000
420 5.9254 0.00000
421 5.9317 0.00000
422 5.9394 0.00000
423 5.9646 0.00000
424 5.9880 0.00000
425 6.0203 0.00000
426 6.0664 0.00000
427 6.1551 0.00000
428 6.3081 0.00000
429 6.3849 0.00000
430 6.4595 0.00000
431 6.4994 0.00000
432 6.5321 0.00000
433 6.6371 0.00000
434 6.6822 0.00000
435 6.6974 0.00000
436 6.7120 0.00000
437 6.7443 0.00000
438 6.7765 0.00000
439 6.8052 0.00000
440 6.8375 0.00000
441 6.8690 0.00000
442 6.9150 0.00000
443 6.9360 0.00000
444 6.9960 0.00000
445 7.0465 0.00000
446 7.1442 0.00000
447 7.2362 0.00000
448 7.2847 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.2587 1.00000
2 -22.4740 1.00000
3 -21.4255 1.00000
4 -20.2021 1.00000
5 -10.9573 1.00000
6 -10.3876 1.00000
7 -9.6373 1.00000
8 -9.2738 1.00000
9 -8.9580 1.00000
10 -8.3475 1.00000
11 -8.3462 1.00000
12 -8.2763 1.00000
13 -7.7611 1.00000
14 -7.6126 1.00000
15 -7.4580 1.00000
16 -7.4534 1.00000
17 -7.3313 1.00000
18 -7.1505 1.00000
19 -7.1304 1.00000
20 -7.1236 1.00000
21 -7.1144 1.00000
22 -7.1014 1.00000
23 -6.9489 1.00000
24 -6.9372 1.00000
25 -6.8838 1.00000
26 -6.7901 1.00000
27 -6.7808 1.00000
28 -6.7686 1.00000
29 -6.7282 1.00000
30 -6.7154 1.00000
31 -6.6956 1.00000
32 -6.6079 1.00000
33 -6.5925 1.00000
34 -6.5670 1.00000
35 -6.4998 1.00000
36 -6.4936 1.00000
37 -6.4811 1.00000
38 -6.3904 1.00000
39 -6.3797 1.00000
40 -6.3775 1.00000
41 -6.3554 1.00000
42 -6.3545 1.00000
43 -6.2650 1.00000
44 -6.2433 1.00000
45 -6.2380 1.00000
46 -6.2222 1.00000
47 -6.1782 1.00000
48 -6.1444 1.00000
49 -6.1323 1.00000
50 -6.1190 1.00000
51 -6.0687 1.00000
52 -6.0666 1.00000
53 -6.0401 1.00000
54 -6.0369 1.00000
55 -6.0122 1.00000
56 -6.0079 1.00000
57 -5.9926 1.00000
58 -5.9850 1.00000
59 -5.9809 1.00000
60 -5.9746 1.00000
61 -5.9702 1.00000
62 -5.9637 1.00000
63 -5.9625 1.00000
64 -5.9603 1.00000
65 -5.8798 1.00000
66 -5.8726 1.00000
67 -5.8216 1.00000
68 -5.8049 1.00000
69 -5.7765 1.00000
70 -5.7374 1.00000
71 -5.7077 1.00000
72 -5.6657 1.00000
73 -5.6266 1.00000
74 -5.6151 1.00000
75 -5.6125 1.00000
76 -5.5662 1.00000
77 -5.5570 1.00000
78 -5.5514 1.00000
79 -5.4209 1.00000
80 -5.4186 1.00000
81 -5.3096 1.00000
82 -5.3036 1.00000
83 -5.2470 1.00000
84 -5.2416 1.00000
85 -5.2017 1.00000
86 -5.1902 1.00000
87 -5.1838 1.00000
88 -5.0940 1.00000
89 -5.0906 1.00000
90 -5.0780 1.00000
91 -5.0714 1.00000
92 -5.0319 1.00000
93 -5.0282 1.00000
94 -5.0047 1.00000
95 -4.9950 1.00000
96 -4.9661 1.00000
97 -4.9111 1.00000
98 -4.8983 1.00000
99 -4.8552 1.00000
100 -4.8421 1.00000
101 -4.8014 1.00000
102 -4.7930 1.00000
103 -4.7778 1.00000
104 -4.7676 1.00000
105 -4.7633 1.00000
106 -4.7274 1.00000
107 -4.7154 1.00000
108 -4.6527 1.00000
109 -4.6451 1.00000
110 -4.6301 1.00000
111 -4.6167 1.00000
112 -4.6012 1.00000
113 -4.5761 1.00000
114 -4.5415 1.00000
115 -4.5276 1.00000
116 -4.5067 1.00000
117 -4.4480 1.00000
118 -4.4055 1.00000
119 -4.3900 1.00000
120 -4.3804 1.00000
121 -4.3485 1.00000
122 -4.3351 1.00000
123 -4.2789 1.00000
124 -4.2561 1.00000
125 -4.2203 1.00000
126 -4.1894 1.00000
127 -4.1743 1.00000
128 -4.1709 1.00000
129 -4.1543 1.00000
130 -4.1444 1.00000
131 -4.1205 1.00000
132 -4.0754 1.00000
133 -4.0722 1.00000
134 -4.0671 1.00000
135 -4.0641 1.00000
136 -4.0455 1.00000
137 -4.0077 1.00000
138 -4.0017 1.00000
139 -3.9983 1.00000
140 -3.9842 1.00000
141 -3.9638 1.00000
142 -3.9554 1.00000
143 -3.9418 1.00000
144 -3.9120 1.00000
145 -3.8920 1.00000
146 -3.8604 1.00000
147 -3.7867 1.00000
148 -3.7756 1.00000
149 -3.7698 1.00000
150 -3.7682 1.00000
151 -3.7594 1.00000
152 -3.7561 1.00000
153 -3.7283 1.00000
154 -3.6895 1.00000
155 -3.6828 1.00000
156 -3.6680 1.00000
157 -3.6461 1.00000
158 -3.6435 1.00000
159 -3.6204 1.00000
160 -3.6094 1.00000
161 -3.5861 1.00000
162 -3.5725 1.00000
163 -3.5646 1.00000
164 -3.5605 1.00000
165 -3.5536 1.00000
166 -3.5475 1.00000
167 -3.5272 1.00000
168 -3.5117 1.00000
169 -3.5016 1.00000
170 -3.4534 1.00000
171 -3.4454 1.00000
172 -3.4342 1.00000
173 -3.4259 1.00000
174 -3.4114 1.00000
175 -3.4036 1.00000
176 -3.3947 1.00000
177 -3.3851 1.00000
178 -3.3777 1.00000
179 -3.3635 1.00000
180 -3.3521 1.00000
181 -3.3052 1.00000
182 -3.2909 1.00000
183 -3.2760 1.00000
184 -3.2545 1.00000
185 -3.2526 1.00000
186 -3.2451 1.00000
187 -3.2362 1.00000
188 -3.2130 1.00000
189 -3.2100 1.00000
190 -3.2028 1.00000
191 -3.1932 1.00000
192 -3.1886 1.00000
193 -3.1839 1.00000
194 -3.1750 1.00000
195 -3.1644 1.00000
196 -3.1545 1.00000
197 -3.1208 1.00000
198 -3.0968 1.00000
199 -3.0733 1.00000
200 -3.0049 1.00000
201 -3.0012 1.00000
202 -2.9851 1.00000
203 -2.9222 1.00000
204 -2.9196 1.00000
205 -2.9153 1.00000
206 -2.9042 1.00000
207 -2.8889 1.00000
208 -2.8801 1.00000
209 -2.8551 1.00000
210 -2.7946 1.00000
211 -2.7836 1.00000
212 -2.7791 1.00000
213 -2.7730 1.00000
214 -2.7507 1.00000
215 -2.6313 1.00000
216 -2.6265 1.00000
217 -2.6098 1.00000
218 -2.6056 1.00000
219 -2.5956 1.00000
220 -2.5583 1.00000
221 -2.4537 1.00000
222 -2.4480 1.00000
223 -2.4387 1.00000
224 -2.4332 1.00000
225 -2.4302 1.00000
226 -2.4290 1.00000
227 -2.4261 1.00000
228 -2.4216 1.00000
229 -2.4148 1.00000
230 -2.4084 1.00000
231 -2.3806 1.00000
232 -2.3657 1.00000
233 -2.3431 1.00000
234 -2.3362 1.00000
235 -2.3258 1.00000
236 -2.3148 1.00000
237 -2.2387 1.00000
238 -2.2340 1.00000
239 -2.2292 1.00000
240 -2.2243 1.00000
241 -2.1810 1.00000
242 -2.1640 1.00000
243 -2.1564 1.00000
244 -2.0938 1.00000
245 -2.0599 1.00000
246 -2.0355 1.00000
247 -2.0202 1.00000
248 -1.9871 1.00000
249 -1.9843 1.00000
250 -1.9728 1.00000
251 -1.9584 1.00000
252 -1.9200 1.00000
253 -1.8751 1.00000
254 -1.8672 1.00000
255 -1.8405 1.00000
256 -1.8384 1.00000
257 -1.7763 1.00000
258 -1.7703 1.00000
259 -1.6902 1.00000
260 -1.6707 1.00000
261 -1.6681 1.00000
262 -1.6467 1.00000
263 -1.6404 1.00000
264 -1.6271 1.00000
265 -1.6218 1.00000
266 -1.5812 1.00000
267 -1.5705 1.00000
268 -1.4908 1.00000
269 -1.4787 1.00000
270 -1.4643 1.00000
271 -1.4605 1.00000
272 -1.4518 1.00000
273 -1.4431 1.00000
274 -1.4044 1.00000
275 -1.3974 1.00000
276 -1.3801 1.00000
277 -1.3701 1.00000
278 -1.3639 1.00000
279 -1.3625 1.00000
280 -1.3544 1.00000
281 -1.3294 1.00000
282 -1.3247 1.00000
283 -1.3181 1.00000
284 -1.2929 1.00000
285 -1.2686 1.00000
286 -1.2565 1.00000
287 -1.2452 1.00000
288 -1.2189 1.00000
289 -1.2076 1.00000
290 -1.1665 1.00000
291 -1.1640 1.00000
292 -1.1175 1.00000
293 -1.1057 1.00000
294 -1.1015 1.00000
295 -1.0993 1.00000
296 -1.0859 1.00000
297 -1.0573 1.00000
298 -0.9450 1.00000
299 -0.9357 1.00000
300 -0.9179 1.00000
301 -0.8937 1.00000
302 -0.8811 1.00000
303 -0.8790 1.00000
304 -0.8350 1.00000
305 -0.8324 1.00000
306 -0.8182 1.00000
307 -0.7763 1.00000
308 -0.7639 1.00000
309 -0.7485 1.00000
310 -0.7081 1.00000
311 -0.6968 1.00000
312 -0.6947 1.00000
313 -0.6770 1.00000
314 -0.6469 1.00000
315 -0.6337 1.00000
316 -0.6324 1.00000
317 -0.5813 1.00000
318 -0.5767 1.00000
319 -0.5719 1.00000
320 -0.5554 1.00000
321 -0.5210 1.00000
322 -0.5126 1.00000
323 -0.4806 1.00000
324 -0.4709 1.00000
325 -0.4577 1.00000
326 -0.4513 1.00000
327 -0.4449 1.00000
328 -0.4340 1.00001
329 -0.4287 1.00002
330 -0.3986 1.00045
331 -0.3949 1.00065
332 -0.3860 1.00145
333 -0.3843 1.00168
334 -0.3739 1.00385
335 -0.3623 1.00865
336 -0.3319 1.03291
337 -0.2743 0.67755
338 -0.2558 0.37042
339 -0.2448 0.20638
340 -0.2411 0.15914
341 -0.1950 -0.03277
342 -0.1864 -0.02573
343 -0.1841 -0.02362
344 -0.1826 -0.02223
345 -0.1761 -0.01648
346 -0.1726 -0.01371
347 -0.1520 -0.00354
348 -0.1495 -0.00291
349 -0.0148 -0.00000
350 0.0058 -0.00000
351 0.0129 -0.00000
352 0.0324 -0.00000
353 0.0432 -0.00000
354 0.0623 -0.00000
355 0.0746 -0.00000
356 0.0803 -0.00000
357 0.2713 -0.00000
358 0.3977 -0.00000
359 0.4081 -0.00000
360 0.4088 -0.00000
361 0.5136 -0.00000
362 0.5467 -0.00000
363 0.5868 -0.00000
364 0.5967 -0.00000
365 0.6695 -0.00000
366 1.2198 0.00000
367 1.3445 0.00000
368 1.3469 0.00000
369 1.4110 0.00000
370 1.4974 0.00000
371 1.5797 0.00000
372 1.6485 0.00000
373 1.6861 0.00000
374 1.7127 0.00000
375 1.7159 0.00000
376 1.8533 0.00000
377 1.9140 0.00000
378 2.0361 0.00000
379 2.0437 0.00000
380 2.2200 0.00000
381 2.2275 0.00000
382 2.6952 0.00000
383 2.7181 0.00000
384 2.7339 0.00000
385 2.7579 0.00000
386 2.8988 0.00000
387 3.0486 0.00000
388 3.2600 0.00000
389 3.2629 0.00000
390 3.2864 0.00000
391 3.3191 0.00000
392 3.7142 0.00000
393 3.7688 0.00000
394 3.8727 0.00000
395 3.8961 0.00000
396 3.9993 0.00000
397 4.0337 0.00000
398 4.0531 0.00000
399 4.1893 0.00000
400 4.2147 0.00000
401 4.7567 0.00000
402 4.9752 0.00000
403 4.9946 0.00000
404 5.0149 0.00000
405 5.1196 0.00000
406 5.2092 0.00000
407 5.2487 0.00000
408 5.3291 0.00000
409 5.3970 0.00000
410 5.4106 0.00000
411 5.4354 0.00000
412 5.4688 0.00000
413 5.6000 0.00000
414 5.6781 0.00000
415 5.7260 0.00000
416 5.7596 0.00000
417 5.8591 0.00000
418 5.8805 0.00000
419 5.8985 0.00000
420 5.9203 0.00000
421 5.9322 0.00000
422 5.9506 0.00000
423 5.9584 0.00000
424 5.9825 0.00000
425 6.0398 0.00000
426 6.0665 0.00000
427 6.1606 0.00000
428 6.2868 0.00000
429 6.3671 0.00000
430 6.4358 0.00000
431 6.4854 0.00000
432 6.6109 0.00000
433 6.6245 0.00000
434 6.6630 0.00000
435 6.6932 0.00000
436 6.7258 0.00000
437 6.7436 0.00000
438 6.7663 0.00000
439 6.8216 0.00000
440 6.8399 0.00000
441 6.8744 0.00000
442 6.9069 0.00000
443 6.9283 0.00000
444 7.0164 0.00000
445 7.0522 0.00000
446 7.1797 0.00000
447 7.2464 0.00000
448 7.3120 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2588 1.00000
2 -22.4740 1.00000
3 -21.4255 1.00000
4 -20.2021 1.00000
5 -10.9574 1.00000
6 -10.3877 1.00000
7 -9.2755 1.00000
8 -9.1749 1.00000
9 -9.1713 1.00000
10 -9.1696 1.00000
11 -7.8860 1.00000
12 -7.8253 1.00000
13 -7.8209 1.00000
14 -7.6873 1.00000
15 -7.4799 1.00000
16 -7.4720 1.00000
17 -7.4683 1.00000
18 -7.0225 1.00000
19 -7.0037 1.00000
20 -7.0016 1.00000
21 -6.9982 1.00000
22 -6.9952 1.00000
23 -6.9909 1.00000
24 -6.7803 1.00000
25 -6.7161 1.00000
26 -6.7123 1.00000
27 -6.7024 1.00000
28 -6.6976 1.00000
29 -6.6940 1.00000
30 -6.6806 1.00000
31 -6.6382 1.00000
32 -6.6347 1.00000
33 -6.6324 1.00000
34 -6.6315 1.00000
35 -6.6254 1.00000
36 -6.6164 1.00000
37 -6.4907 1.00000
38 -6.4883 1.00000
39 -6.4850 1.00000
40 -6.4840 1.00000
41 -6.4807 1.00000
42 -6.4577 1.00000
43 -6.4391 1.00000
44 -6.4370 1.00000
45 -6.4292 1.00000
46 -6.2591 1.00000
47 -6.1949 1.00000
48 -6.1926 1.00000
49 -6.1898 1.00000
50 -6.1873 1.00000
51 -6.1851 1.00000
52 -6.1813 1.00000
53 -6.1247 1.00000
54 -6.0650 1.00000
55 -6.0623 1.00000
56 -6.0589 1.00000
57 -6.0026 1.00000
58 -5.9866 1.00000
59 -5.9835 1.00000
60 -5.9826 1.00000
61 -5.9812 1.00000
62 -5.9779 1.00000
63 -5.7829 1.00000
64 -5.7135 1.00000
65 -5.7094 1.00000
66 -5.6868 1.00000
67 -5.6824 1.00000
68 -5.6810 1.00000
69 -5.6793 1.00000
70 -5.6768 1.00000
71 -5.6750 1.00000
72 -5.6683 1.00000
73 -5.6447 1.00000
74 -5.6427 1.00000
75 -5.5954 1.00000
76 -5.5477 1.00000
77 -5.5444 1.00000
78 -5.5435 1.00000
79 -5.5413 1.00000
80 -5.5388 1.00000
81 -5.5363 1.00000
82 -5.4191 1.00000
83 -5.4154 1.00000
84 -5.3980 1.00000
85 -5.2033 1.00000
86 -5.1952 1.00000
87 -5.1848 1.00000
88 -5.0881 1.00000
89 -5.0677 1.00000
90 -5.0649 1.00000
91 -5.0626 1.00000
92 -5.0616 1.00000
93 -5.0591 1.00000
94 -5.0464 1.00000
95 -5.0390 1.00000
96 -5.0371 1.00000
97 -5.0331 1.00000
98 -5.0257 1.00000
99 -4.9205 1.00000
100 -4.9159 1.00000
101 -4.9149 1.00000
102 -4.8113 1.00000
103 -4.7505 1.00000
104 -4.7309 1.00000
105 -4.7259 1.00000
106 -4.7217 1.00000
107 -4.7163 1.00000
108 -4.7120 1.00000
109 -4.6969 1.00000
110 -4.6001 1.00000
111 -4.5732 1.00000
112 -4.5714 1.00000
113 -4.5433 1.00000
114 -4.4472 1.00000
115 -4.4427 1.00000
116 -4.4111 1.00000
117 -4.3660 1.00000
118 -4.3458 1.00000
119 -4.3424 1.00000
120 -4.3407 1.00000
121 -4.3371 1.00000
122 -4.3344 1.00000
123 -4.3306 1.00000
124 -4.3288 1.00000
125 -4.3204 1.00000
126 -4.3163 1.00000
127 -4.3143 1.00000
128 -4.2820 1.00000
129 -4.1898 1.00000
130 -4.0563 1.00000
131 -4.0438 1.00000
132 -4.0348 1.00000
133 -4.0145 1.00000
134 -4.0121 1.00000
135 -4.0046 1.00000
136 -4.0015 1.00000
137 -3.9898 1.00000
138 -3.9590 1.00000
139 -3.9504 1.00000
140 -3.9267 1.00000
141 -3.8739 1.00000
142 -3.8716 1.00000
143 -3.8624 1.00000
144 -3.8584 1.00000
145 -3.8537 1.00000
146 -3.8499 1.00000
147 -3.7747 1.00000
148 -3.7708 1.00000
149 -3.7698 1.00000
150 -3.7645 1.00000
151 -3.7594 1.00000
152 -3.7569 1.00000
153 -3.7546 1.00000
154 -3.7348 1.00000
155 -3.7283 1.00000
156 -3.6956 1.00000
157 -3.6891 1.00000
158 -3.6858 1.00000
159 -3.6823 1.00000
160 -3.6695 1.00000
161 -3.6580 1.00000
162 -3.6296 1.00000
163 -3.6197 1.00000
164 -3.5902 1.00000
165 -3.5503 1.00000
166 -3.5460 1.00000
167 -3.5181 1.00000
168 -3.4846 1.00000
169 -3.4811 1.00000
170 -3.4765 1.00000
171 -3.4742 1.00000
172 -3.4695 1.00000
173 -3.4670 1.00000
174 -3.4636 1.00000
175 -3.4615 1.00000
176 -3.4460 1.00000
177 -3.4344 1.00000
178 -3.4302 1.00000
179 -3.4154 1.00000
180 -3.3875 1.00000
181 -3.3851 1.00000
182 -3.3800 1.00000
183 -3.3310 1.00000
184 -3.3268 1.00000
185 -3.3153 1.00000
186 -3.2978 1.00000
187 -3.2948 1.00000
188 -3.2854 1.00000
189 -3.2360 1.00000
190 -3.2248 1.00000
191 -3.1743 1.00000
192 -3.1540 1.00000
193 -3.1489 1.00000
194 -3.1445 1.00000
195 -3.1342 1.00000
196 -3.0971 1.00000
197 -3.0384 1.00000
198 -3.0346 1.00000
199 -3.0296 1.00000
200 -3.0250 1.00000
201 -3.0161 1.00000
202 -2.9986 1.00000
203 -2.9612 1.00000
204 -2.9522 1.00000
205 -2.9216 1.00000
206 -2.9038 1.00000
207 -2.8773 1.00000
208 -2.8514 1.00000
209 -2.8468 1.00000
210 -2.7566 1.00000
211 -2.7341 1.00000
212 -2.7299 1.00000
213 -2.4857 1.00000
214 -2.4731 1.00000
215 -2.4721 1.00000
216 -2.4046 1.00000
217 -2.3985 1.00000
218 -2.3932 1.00000
219 -2.3898 1.00000
220 -2.3864 1.00000
221 -2.3809 1.00000
222 -2.3608 1.00000
223 -2.3538 1.00000
224 -2.3459 1.00000
225 -2.3097 1.00000
226 -2.3031 1.00000
227 -2.2861 1.00000
228 -2.2804 1.00000
229 -2.2615 1.00000
230 -2.2499 1.00000
231 -2.2406 1.00000
232 -2.2367 1.00000
233 -2.2320 1.00000
234 -2.2212 1.00000
235 -2.2124 1.00000
236 -2.2083 1.00000
237 -2.2040 1.00000
238 -2.1378 1.00000
239 -2.1254 1.00000
240 -2.1135 1.00000
241 -2.1090 1.00000
242 -2.1064 1.00000
243 -2.0978 1.00000
244 -2.0876 1.00000
245 -2.0794 1.00000
246 -2.0342 1.00000
247 -1.9812 1.00000
248 -1.9760 1.00000
249 -1.9698 1.00000
250 -1.9682 1.00000
251 -1.9629 1.00000
252 -1.9475 1.00000
253 -1.9422 1.00000
254 -1.9266 1.00000
255 -1.9198 1.00000
256 -1.9111 1.00000
257 -1.8831 1.00000
258 -1.8767 1.00000
259 -1.8729 1.00000
260 -1.8629 1.00000
261 -1.8446 1.00000
262 -1.6440 1.00000
263 -1.6310 1.00000
264 -1.5930 1.00000
265 -1.5296 1.00000
266 -1.5235 1.00000
267 -1.5183 1.00000
268 -1.4760 1.00000
269 -1.4666 1.00000
270 -1.4643 1.00000
271 -1.4621 1.00000
272 -1.4575 1.00000
273 -1.4356 1.00000
274 -1.3657 1.00000
275 -1.3601 1.00000
276 -1.3412 1.00000
277 -1.2590 1.00000
278 -1.2537 1.00000
279 -1.2490 1.00000
280 -1.2454 1.00000
281 -1.2402 1.00000
282 -1.2382 1.00000
283 -1.2256 1.00000
284 -1.2190 1.00000
285 -1.1946 1.00000
286 -1.1341 1.00000
287 -1.1159 1.00000
288 -1.1048 1.00000
289 -1.0930 1.00000
290 -1.0912 1.00000
291 -1.0857 1.00000
292 -1.0820 1.00000
293 -1.0807 1.00000
294 -1.0753 1.00000
295 -1.0737 1.00000
296 -1.0657 1.00000
297 -1.0466 1.00000
298 -1.0405 1.00000
299 -1.0376 1.00000
300 -1.0292 1.00000
301 -0.9860 1.00000
302 -0.9688 1.00000
303 -0.9382 1.00000
304 -0.8730 1.00000
305 -0.8011 1.00000
306 -0.7945 1.00000
307 -0.7875 1.00000
308 -0.7808 1.00000
309 -0.7769 1.00000
310 -0.7420 1.00000
311 -0.6808 1.00000
312 -0.6766 1.00000
313 -0.6694 1.00000
314 -0.6055 1.00000
315 -0.6021 1.00000
316 -0.5967 1.00000
317 -0.5939 1.00000
318 -0.5876 1.00000
319 -0.5727 1.00000
320 -0.5656 1.00000
321 -0.5612 1.00000
322 -0.5414 1.00000
323 -0.5025 1.00000
324 -0.4985 1.00000
325 -0.4948 1.00000
326 -0.4910 1.00000
327 -0.4847 1.00000
328 -0.4742 1.00000
329 -0.4563 1.00000
330 -0.4508 1.00000
331 -0.4444 1.00000
332 -0.4379 1.00000
333 -0.4363 1.00001
334 -0.4331 1.00001
335 -0.4293 1.00001
336 -0.4243 1.00003
337 -0.4206 1.00004
338 -0.4186 1.00005
339 -0.4147 1.00008
340 -0.3951 1.00063
341 -0.3879 1.00122
342 -0.3846 1.00164
343 -0.2890 0.87522
344 -0.1556 -0.00464
345 -0.1495 -0.00292
346 -0.1477 -0.00252
347 -0.1405 -0.00138
348 -0.1394 -0.00125
349 -0.1209 -0.00021
350 -0.0980 -0.00001
351 -0.0959 -0.00001
352 -0.0778 -0.00000
353 0.1786 -0.00000
354 0.1815 -0.00000
355 0.1932 -0.00000
356 0.1961 -0.00000
357 0.1984 -0.00000
358 0.2031 -0.00000
359 0.4075 -0.00000
360 0.4159 -0.00000
361 0.4208 -0.00000
362 0.4254 -0.00000
363 0.4292 -0.00000
364 0.4298 -0.00000
365 0.5273 -0.00000
366 0.5572 -0.00000
367 0.6037 -0.00000
368 0.9386 -0.00000
369 0.9590 -0.00000
370 1.0647 -0.00000
371 1.4257 0.00000
372 1.4484 0.00000
373 1.4641 0.00000
374 1.4724 0.00000
375 1.4768 0.00000
376 1.5929 0.00000
377 1.6815 0.00000
378 2.4615 0.00000
379 2.5108 0.00000
380 2.5553 0.00000
381 2.6245 0.00000
382 2.6646 0.00000
383 2.7757 0.00000
384 3.0292 0.00000
385 3.0336 0.00000
386 3.0380 0.00000
387 3.5013 0.00000
388 3.5086 0.00000
389 3.5147 0.00000
390 3.6960 0.00000
391 3.7411 0.00000
392 3.7507 0.00000
393 3.7702 0.00000
394 3.7799 0.00000
395 3.8832 0.00000
396 3.9669 0.00000
397 3.9799 0.00000
398 3.9918 0.00000
399 4.3795 0.00000
400 4.3859 0.00000
401 4.3971 0.00000
402 4.6287 0.00000
403 4.6805 0.00000
404 4.6859 0.00000
405 4.8149 0.00000
406 4.9418 0.00000
407 5.0471 0.00000
408 5.1837 0.00000
409 5.3433 0.00000
410 5.3574 0.00000
411 5.4600 0.00000
412 5.5313 0.00000
413 5.7174 0.00000
414 5.7473 0.00000
415 5.7600 0.00000
416 5.7945 0.00000
417 5.8333 0.00000
418 5.8605 0.00000
419 5.9265 0.00000
420 5.9531 0.00000
421 5.9958 0.00000
422 6.0310 0.00000
423 6.1354 0.00000
424 6.2005 0.00000
425 6.2974 0.00000
426 6.3298 0.00000
427 6.3615 0.00000
428 6.3775 0.00000
429 6.4037 0.00000
430 6.4399 0.00000
431 6.4750 0.00000
432 6.5230 0.00000
433 6.5562 0.00000
434 6.5754 0.00000
435 6.5981 0.00000
436 6.6261 0.00000
437 6.6695 0.00000
438 6.7619 0.00000
439 6.9001 0.00000
440 6.9322 0.00000
441 6.9454 0.00000
442 7.0234 0.00000
443 7.2838 0.00000
444 7.3125 0.00000
445 7.4037 0.00000
446 7.4594 0.00000
447 7.4861 0.00000
448 7.5542 0.00000
Fermi energy: -0.2635298788
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2589 1.00000
2 -22.4741 1.00000
3 -21.4256 1.00000
4 -20.2021 1.00000
5 -10.9575 1.00000
6 -10.3877 1.00000
7 -9.8807 1.00000
8 -9.2737 1.00000
9 -8.5149 1.00000
10 -8.0524 1.00000
11 -8.0439 1.00000
12 -8.0420 1.00000
13 -8.0409 1.00000
14 -8.0382 1.00000
15 -8.0351 1.00000
16 -7.7396 1.00000
17 -7.3914 1.00000
18 -7.3510 1.00000
19 -7.1211 1.00000
20 -7.1106 1.00000
21 -7.1073 1.00000
22 -6.9989 1.00000
23 -6.9687 1.00000
24 -6.9657 1.00000
25 -6.9643 1.00000
26 -6.9470 1.00000
27 -6.9429 1.00000
28 -6.9422 1.00000
29 -6.9398 1.00000
30 -6.9388 1.00000
31 -6.6901 1.00000
32 -6.5051 1.00000
33 -6.5038 1.00000
34 -6.4927 1.00000
35 -6.2635 1.00000
36 -6.2134 1.00000
37 -6.2021 1.00000
38 -6.2003 1.00000
39 -6.1995 1.00000
40 -6.1982 1.00000
41 -6.1969 1.00000
42 -6.1958 1.00000
43 -6.1946 1.00000
44 -6.1931 1.00000
45 -6.1921 1.00000
46 -6.1896 1.00000
47 -6.1880 1.00000
48 -6.1858 1.00000
49 -6.1855 1.00000
50 -6.1826 1.00000
51 -6.1323 1.00000
52 -6.0963 1.00000
53 -6.0897 1.00000
54 -6.0841 1.00000
55 -6.0449 1.00000
56 -6.0379 1.00000
57 -6.0326 1.00000
58 -6.0317 1.00000
59 -6.0294 1.00000
60 -6.0208 1.00000
61 -5.8964 1.00000
62 -5.8419 1.00000
63 -5.8366 1.00000
64 -5.8326 1.00000
65 -5.8310 1.00000
66 -5.8262 1.00000
67 -5.7348 1.00000
68 -5.7157 1.00000
69 -5.7135 1.00000
70 -5.7129 1.00000
71 -5.7096 1.00000
72 -5.7090 1.00000
73 -5.6504 1.00000
74 -5.3640 1.00000
75 -5.3612 1.00000
76 -5.3610 1.00000
77 -5.3576 1.00000
78 -5.3570 1.00000
79 -5.3550 1.00000
80 -5.2727 1.00000
81 -5.2613 1.00000
82 -5.2576 1.00000
83 -5.2108 1.00000
84 -5.2012 1.00000
85 -5.2007 1.00000
86 -5.1983 1.00000
87 -5.1966 1.00000
88 -5.1659 1.00000
89 -5.1622 1.00000
90 -5.1603 1.00000
91 -5.1583 1.00000
92 -5.1554 1.00000
93 -5.1529 1.00000
94 -5.1517 1.00000
95 -4.7918 1.00000
96 -4.7635 1.00000
97 -4.7480 1.00000
98 -4.7433 1.00000
99 -4.7402 1.00000
100 -4.7361 1.00000
101 -4.7132 1.00000
102 -4.6990 1.00000
103 -4.6984 1.00000
104 -4.6965 1.00000
105 -4.6929 1.00000
106 -4.6891 1.00000
107 -4.6870 1.00000
108 -4.6857 1.00000
109 -4.6829 1.00000
110 -4.6802 1.00000
111 -4.6780 1.00000
112 -4.6733 1.00000
113 -4.5818 1.00000
114 -4.5572 1.00000
115 -4.5565 1.00000
116 -4.5530 1.00000
117 -4.5491 1.00000
118 -4.5439 1.00000
119 -4.4527 1.00000
120 -4.3308 1.00000
121 -4.2701 1.00000
122 -4.2684 1.00000
123 -4.2605 1.00000
124 -4.2570 1.00000
125 -4.2553 1.00000
126 -4.2535 1.00000
127 -4.2504 1.00000
128 -4.2428 1.00000
129 -4.1758 1.00000
130 -4.1732 1.00000
131 -4.1643 1.00000
132 -4.1275 1.00000
133 -4.1211 1.00000
134 -4.1078 1.00000
135 -4.1014 1.00000
136 -4.1002 1.00000
137 -4.0970 1.00000
138 -4.0959 1.00000
139 -4.0431 1.00000
140 -3.9597 1.00000
141 -3.9541 1.00000
142 -3.9497 1.00000
143 -3.9487 1.00000
144 -3.9465 1.00000
145 -3.9408 1.00000
146 -3.9381 1.00000
147 -3.9373 1.00000
148 -3.9094 1.00000
149 -3.8301 1.00000
150 -3.8282 1.00000
151 -3.7247 1.00000
152 -3.7213 1.00000
153 -3.7175 1.00000
154 -3.7131 1.00000
155 -3.7111 1.00000
156 -3.7035 1.00000
157 -3.6435 1.00000
158 -3.6363 1.00000
159 -3.6341 1.00000
160 -3.4790 1.00000
161 -3.4708 1.00000
162 -3.4691 1.00000
163 -3.4683 1.00000
164 -3.4660 1.00000
165 -3.4577 1.00000
166 -3.3812 1.00000
167 -3.3724 1.00000
168 -3.3682 1.00000
169 -3.3672 1.00000
170 -3.3567 1.00000
171 -3.3494 1.00000
172 -3.3471 1.00000
173 -3.3427 1.00000
174 -3.2996 1.00000
175 -3.2961 1.00000
176 -3.2872 1.00000
177 -3.2836 1.00000
178 -3.2794 1.00000
179 -3.2754 1.00000
180 -3.2746 1.00000
181 -3.2728 1.00000
182 -3.2712 1.00000
183 -3.2704 1.00000
184 -3.2691 1.00000
185 -3.2677 1.00000
186 -3.2657 1.00000
187 -3.2630 1.00000
188 -3.2589 1.00000
189 -3.2578 1.00000
190 -3.2559 1.00000
191 -3.2545 1.00000
192 -3.2511 1.00000
193 -3.2335 1.00000
194 -3.1671 1.00000
195 -3.1394 1.00000
196 -3.1334 1.00000
197 -3.1293 1.00000
198 -3.1268 1.00000
199 -3.1252 1.00000
200 -3.1037 1.00000
201 -3.0793 1.00000
202 -3.0749 1.00000
203 -3.0672 1.00000
204 -3.0554 1.00000
205 -3.0542 1.00000
206 -3.0285 1.00000
207 -3.0007 1.00000
208 -2.9807 1.00000
209 -2.9785 1.00000
210 -2.9619 1.00000
211 -2.9528 1.00000
212 -2.9478 1.00000
213 -2.9444 1.00000
214 -2.9340 1.00000
215 -2.9306 1.00000
216 -2.8954 1.00000
217 -2.7636 1.00000
218 -2.5738 1.00000
219 -2.5681 1.00000
220 -2.5648 1.00000
221 -2.5634 1.00000
222 -2.5623 1.00000
223 -2.5562 1.00000
224 -2.4946 1.00000
225 -2.4923 1.00000
226 -2.4886 1.00000
227 -2.4881 1.00000
228 -2.4866 1.00000
229 -2.4845 1.00000
230 -2.4420 1.00000
231 -2.4390 1.00000
232 -2.4359 1.00000
233 -2.3835 1.00000
234 -2.3778 1.00000
235 -2.3549 1.00000
236 -2.2979 1.00000
237 -2.2934 1.00000
238 -2.2904 1.00000
239 -2.2874 1.00000
240 -2.2865 1.00000
241 -2.2748 1.00000
242 -2.2115 1.00000
243 -2.2047 1.00000
244 -2.1991 1.00000
245 -2.1966 1.00000
246 -2.1913 1.00000
247 -2.1006 1.00000
248 -1.9247 1.00000
249 -1.9171 1.00000
250 -1.9127 1.00000
251 -1.9095 1.00000
252 -1.8952 1.00000
253 -1.8930 1.00000
254 -1.8923 1.00000
255 -1.8600 1.00000
256 -1.8414 1.00000
257 -1.8395 1.00000
258 -1.8206 1.00000
259 -1.8166 1.00000
260 -1.8133 1.00000
261 -1.8113 1.00000
262 -1.8062 1.00000
263 -1.7872 1.00000
264 -1.7836 1.00000
265 -1.7831 1.00000
266 -1.7809 1.00000
267 -1.7783 1.00000
268 -1.7687 1.00000
269 -1.6237 1.00000
270 -1.6141 1.00000
271 -1.6126 1.00000
272 -1.6028 1.00000
273 -1.5903 1.00000
274 -1.5881 1.00000
275 -1.5592 1.00000
276 -1.5467 1.00000
277 -1.5427 1.00000
278 -1.5380 1.00000
279 -1.5255 1.00000
280 -1.5051 1.00000
281 -1.4892 1.00000
282 -1.4876 1.00000
283 -1.4855 1.00000
284 -1.4779 1.00000
285 -1.4612 1.00000
286 -1.4538 1.00000
287 -1.4489 1.00000
288 -1.3423 1.00000
289 -1.3343 1.00000
290 -1.3249 1.00000
291 -1.3218 1.00000
292 -1.3195 1.00000
293 -1.3165 1.00000
294 -1.3021 1.00000
295 -1.2238 1.00000
296 -1.2157 1.00000
297 -1.2119 1.00000
298 -1.0361 1.00000
299 -1.0269 1.00000
300 -0.9922 1.00000
301 -0.8254 1.00000
302 -0.8180 1.00000
303 -0.8053 1.00000
304 -0.8009 1.00000
305 -0.7992 1.00000
306 -0.7955 1.00000
307 -0.7447 1.00000
308 -0.7414 1.00000
309 -0.6895 1.00000
310 -0.6114 1.00000
311 -0.6010 1.00000
312 -0.5967 1.00000
313 -0.5918 1.00000
314 -0.5836 1.00000
315 -0.5354 1.00000
316 -0.4878 1.00000
317 -0.4816 1.00000
318 -0.4307 1.00001
319 -0.3999 1.00039
320 -0.3949 1.00064
321 -0.3928 1.00078
322 -0.2917 0.90274
323 -0.2826 0.79880
324 -0.2373 0.11708
325 -0.2343 0.08702
326 -0.2256 0.02161
327 -0.2239 0.01190
328 -0.2215 0.00031
329 -0.2202 -0.00524
330 -0.2175 -0.01484
331 -0.2152 -0.02130
332 -0.2147 -0.02243
333 -0.2134 -0.02547
334 -0.2095 -0.03160
335 -0.1951 -0.03284
336 -0.1726 -0.01370
337 -0.1708 -0.01240
338 -0.1677 -0.01040
339 -0.0247 -0.00000
340 -0.0022 -0.00000
341 0.0009 -0.00000
342 0.0052 -0.00000
343 0.0128 -0.00000
344 0.0150 -0.00000
345 0.0155 -0.00000
346 0.0226 -0.00000
347 0.0309 -0.00000
348 0.0329 -0.00000
349 0.0366 -0.00000
350 0.0403 -0.00000
351 0.0431 -0.00000
352 0.0474 -0.00000
353 0.1589 -0.00000
354 0.3098 -0.00000
355 0.3134 -0.00000
356 0.3203 -0.00000
357 0.3415 -0.00000
358 0.3421 -0.00000
359 0.3456 -0.00000
360 0.4283 -0.00000
361 0.6710 -0.00000
362 0.6804 -0.00000
363 0.7215 -0.00000
364 1.5859 0.00000
365 1.7940 0.00000
366 1.7959 0.00000
367 1.7983 0.00000
368 1.8000 0.00000
369 1.8006 0.00000
370 1.8013 0.00000
371 2.0583 0.00000
372 2.0891 0.00000
373 2.1125 0.00000
374 2.1213 0.00000
375 2.1263 0.00000
376 2.1337 0.00000
377 2.1411 0.00000
378 2.1507 0.00000
379 2.2760 0.00000
380 2.3238 0.00000
381 2.3243 0.00000
382 2.3353 0.00000
383 2.3402 0.00000
384 2.3477 0.00000
385 2.3890 0.00000
386 2.4676 0.00000
387 2.4763 0.00000
388 2.4969 0.00000
389 2.8074 0.00000
390 2.8099 0.00000
391 2.8241 0.00000
392 3.4031 0.00000
393 3.4404 0.00000
394 3.4463 0.00000
395 3.4526 0.00000
396 3.4722 0.00000
397 3.5414 0.00000
398 4.1897 0.00000
399 4.2796 0.00000
400 4.3576 0.00000
401 4.4262 0.00000
402 4.4427 0.00000
403 4.5345 0.00000
404 4.7687 0.00000
405 5.0631 0.00000
406 5.2009 0.00000
407 5.2277 0.00000
408 5.2886 0.00000
409 5.3008 0.00000
410 5.3222 0.00000
411 5.3838 0.00000
412 5.4142 0.00000
413 5.5264 0.00000
414 5.6106 0.00000
415 5.6597 0.00000
416 5.7605 0.00000
417 5.8008 0.00000
418 5.8271 0.00000
419 5.8621 0.00000
420 5.9609 0.00000
421 5.9875 0.00000
422 6.0050 0.00000
423 6.1620 0.00000
424 6.2632 0.00000
425 6.3033 0.00000
426 6.3443 0.00000
427 6.3872 0.00000
428 6.3943 0.00000
429 6.4332 0.00000
430 6.5920 0.00000
431 6.7513 0.00000
432 6.8742 0.00000
433 6.9402 0.00000
434 7.0143 0.00000
435 7.0388 0.00000
436 7.0872 0.00000
437 7.0985 0.00000
438 7.1570 0.00000
439 7.2194 0.00000
440 7.2625 0.00000
441 7.2683 0.00000
442 7.3552 0.00000
443 7.3860 0.00000
444 7.4429 0.00000
445 7.4992 0.00000
446 8.7326 0.00000
447 8.7744 0.00000
448 8.8408 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.2587 1.00000
2 -22.4740 1.00000
3 -21.4254 1.00000
4 -20.2021 1.00000
5 -10.9573 1.00000
6 -10.3876 1.00000
7 -9.6372 1.00000
8 -9.2737 1.00000
9 -8.9574 1.00000
10 -8.3501 1.00000
11 -8.3458 1.00000
12 -8.2760 1.00000
13 -7.7596 1.00000
14 -7.6145 1.00000
15 -7.4585 1.00000
16 -7.4550 1.00000
17 -7.3273 1.00000
18 -7.1508 1.00000
19 -7.1252 1.00000
20 -7.1234 1.00000
21 -7.1130 1.00000
22 -7.1021 1.00000
23 -6.9497 1.00000
24 -6.9398 1.00000
25 -6.8837 1.00000
26 -6.7898 1.00000
27 -6.7804 1.00000
28 -6.7710 1.00000
29 -6.7287 1.00000
30 -6.7172 1.00000
31 -6.6962 1.00000
32 -6.6061 1.00000
33 -6.5861 1.00000
34 -6.5697 1.00000
35 -6.5010 1.00000
36 -6.4939 1.00000
37 -6.4816 1.00000
38 -6.3905 1.00000
39 -6.3802 1.00000
40 -6.3766 1.00000
41 -6.3548 1.00000
42 -6.3521 1.00000
43 -6.2652 1.00000
44 -6.2413 1.00000
45 -6.2357 1.00000
46 -6.2246 1.00000
47 -6.1817 1.00000
48 -6.1422 1.00000
49 -6.1348 1.00000
50 -6.1194 1.00000
51 -6.0726 1.00000
52 -6.0699 1.00000
53 -6.0423 1.00000
54 -6.0359 1.00000
55 -6.0091 1.00000
56 -6.0079 1.00000
57 -6.0002 1.00000
58 -5.9853 1.00000
59 -5.9781 1.00000
60 -5.9748 1.00000
61 -5.9682 1.00000
62 -5.9651 1.00000
63 -5.9633 1.00000
64 -5.9609 1.00000
65 -5.8770 1.00000
66 -5.8726 1.00000
67 -5.8177 1.00000
68 -5.8056 1.00000
69 -5.7741 1.00000
70 -5.7359 1.00000
71 -5.7071 1.00000
72 -5.6723 1.00000
73 -5.6283 1.00000
74 -5.6157 1.00000
75 -5.6128 1.00000
76 -5.5683 1.00000
77 -5.5543 1.00000
78 -5.5481 1.00000
79 -5.4211 1.00000
80 -5.4182 1.00000
81 -5.3073 1.00000
82 -5.3037 1.00000
83 -5.2435 1.00000
84 -5.2429 1.00000
85 -5.2052 1.00000
86 -5.1923 1.00000
87 -5.1787 1.00000
88 -5.0936 1.00000
89 -5.0903 1.00000
90 -5.0747 1.00000
91 -5.0707 1.00000
92 -5.0314 1.00000
93 -5.0237 1.00000
94 -5.0084 1.00000
95 -4.9994 1.00000
96 -4.9614 1.00000
97 -4.9059 1.00000
98 -4.8992 1.00000
99 -4.8515 1.00000
100 -4.8422 1.00000
101 -4.8039 1.00000
102 -4.7951 1.00000
103 -4.7868 1.00000
104 -4.7706 1.00000
105 -4.7614 1.00000
106 -4.7235 1.00000
107 -4.7129 1.00000
108 -4.6621 1.00000
109 -4.6486 1.00000
110 -4.6354 1.00000
111 -4.6139 1.00000
112 -4.5840 1.00000
113 -4.5749 1.00000
114 -4.5380 1.00000
115 -4.5253 1.00000
116 -4.5101 1.00000
117 -4.4638 1.00000
118 -4.3968 1.00000
119 -4.3858 1.00000
120 -4.3635 1.00000
121 -4.3450 1.00000
122 -4.3355 1.00000
123 -4.2794 1.00000
124 -4.2693 1.00000
125 -4.2403 1.00000
126 -4.1875 1.00000
127 -4.1784 1.00000
128 -4.1763 1.00000
129 -4.1685 1.00000
130 -4.1452 1.00000
131 -4.1066 1.00000
132 -4.0778 1.00000
133 -4.0743 1.00000
134 -4.0720 1.00000
135 -4.0631 1.00000
136 -4.0355 1.00000
137 -4.0215 1.00000
138 -4.0046 1.00000
139 -3.9949 1.00000
140 -3.9786 1.00000
141 -3.9653 1.00000
142 -3.9495 1.00000
143 -3.9441 1.00000
144 -3.9161 1.00000
145 -3.8897 1.00000
146 -3.8531 1.00000
147 -3.7888 1.00000
148 -3.7775 1.00000
149 -3.7738 1.00000
150 -3.7677 1.00000
151 -3.7618 1.00000
152 -3.7587 1.00000
153 -3.7307 1.00000
154 -3.6955 1.00000
155 -3.6901 1.00000
156 -3.6683 1.00000
157 -3.6409 1.00000
158 -3.6360 1.00000
159 -3.6202 1.00000
160 -3.6110 1.00000
161 -3.5772 1.00000
162 -3.5661 1.00000
163 -3.5636 1.00000
164 -3.5578 1.00000
165 -3.5511 1.00000
166 -3.5453 1.00000
167 -3.5122 1.00000
168 -3.5020 1.00000
169 -3.4974 1.00000
170 -3.4499 1.00000
171 -3.4429 1.00000
172 -3.4294 1.00000
173 -3.4233 1.00000
174 -3.4167 1.00000
175 -3.3997 1.00000
176 -3.3878 1.00000
177 -3.3779 1.00000
178 -3.3735 1.00000
179 -3.3599 1.00000
180 -3.3498 1.00000
181 -3.3067 1.00000
182 -3.2863 1.00000
183 -3.2738 1.00000
184 -3.2611 1.00000
185 -3.2526 1.00000
186 -3.2460 1.00000
187 -3.2415 1.00000
188 -3.2252 1.00000
189 -3.2112 1.00000
190 -3.2082 1.00000
191 -3.2034 1.00000
192 -3.1988 1.00000
193 -3.1855 1.00000
194 -3.1778 1.00000
195 -3.1636 1.00000
196 -3.1578 1.00000
197 -3.1063 1.00000
198 -3.0971 1.00000
199 -3.0721 1.00000
200 -3.0181 1.00000
201 -3.0012 1.00000
202 -2.9685 1.00000
203 -2.9216 1.00000
204 -2.9186 1.00000
205 -2.9162 1.00000
206 -2.8951 1.00000
207 -2.8896 1.00000
208 -2.8827 1.00000
209 -2.8493 1.00000
210 -2.7954 1.00000
211 -2.7802 1.00000
212 -2.7765 1.00000
213 -2.7739 1.00000
214 -2.7600 1.00000
215 -2.6301 1.00000
216 -2.6209 1.00000
217 -2.6123 1.00000
218 -2.6063 1.00000
219 -2.5844 1.00000
220 -2.5640 1.00000
221 -2.4523 1.00000
222 -2.4468 1.00000
223 -2.4414 1.00000
224 -2.4365 1.00000
225 -2.4317 1.00000
226 -2.4283 1.00000
227 -2.4246 1.00000
228 -2.4231 1.00000
229 -2.4093 1.00000
230 -2.4071 1.00000
231 -2.3898 1.00000
232 -2.3651 1.00000
233 -2.3473 1.00000
234 -2.3364 1.00000
235 -2.3282 1.00000
236 -2.3172 1.00000
237 -2.2414 1.00000
238 -2.2365 1.00000
239 -2.2271 1.00000
240 -2.2152 1.00000
241 -2.1844 1.00000
242 -2.1670 1.00000
243 -2.1619 1.00000
244 -2.1080 1.00000
245 -2.0577 1.00000
246 -2.0321 1.00000
247 -2.0210 1.00000
248 -1.9985 1.00000
249 -1.9838 1.00000
250 -1.9662 1.00000
251 -1.9604 1.00000
252 -1.9158 1.00000
253 -1.8782 1.00000
254 -1.8583 1.00000
255 -1.8461 1.00000
256 -1.8264 1.00000
257 -1.7804 1.00000
258 -1.7732 1.00000
259 -1.6887 1.00000
260 -1.6650 1.00000
261 -1.6609 1.00000
262 -1.6485 1.00000
263 -1.6420 1.00000
264 -1.6308 1.00000
265 -1.6235 1.00000
266 -1.5815 1.00000
267 -1.5735 1.00000
268 -1.4941 1.00000
269 -1.4822 1.00000
270 -1.4619 1.00000
271 -1.4578 1.00000
272 -1.4508 1.00000
273 -1.4358 1.00000
274 -1.4086 1.00000
275 -1.3951 1.00000
276 -1.3798 1.00000
277 -1.3721 1.00000
278 -1.3669 1.00000
279 -1.3623 1.00000
280 -1.3581 1.00000
281 -1.3331 1.00000
282 -1.3218 1.00000
283 -1.3162 1.00000
284 -1.2886 1.00000
285 -1.2692 1.00000
286 -1.2587 1.00000
287 -1.2443 1.00000
288 -1.2161 1.00000
289 -1.2007 1.00000
290 -1.1674 1.00000
291 -1.1624 1.00000
292 -1.1188 1.00000
293 -1.1071 1.00000
294 -1.1040 1.00000
295 -1.1019 1.00000
296 -1.0864 1.00000
297 -1.0532 1.00000
298 -0.9474 1.00000
299 -0.9349 1.00000
300 -0.9052 1.00000
301 -0.8923 1.00000
302 -0.8823 1.00000
303 -0.8787 1.00000
304 -0.8562 1.00000
305 -0.8317 1.00000
306 -0.8167 1.00000
307 -0.7737 1.00000
308 -0.7640 1.00000
309 -0.7486 1.00000
310 -0.7089 1.00000
311 -0.6982 1.00000
312 -0.6955 1.00000
313 -0.6777 1.00000
314 -0.6460 1.00000
315 -0.6323 1.00000
316 -0.6288 1.00000
317 -0.5851 1.00000
318 -0.5756 1.00000
319 -0.5705 1.00000
320 -0.5530 1.00000
321 -0.5213 1.00000
322 -0.5103 1.00000
323 -0.4802 1.00000
324 -0.4688 1.00000
325 -0.4534 1.00000
326 -0.4481 1.00000
327 -0.4427 1.00000
328 -0.4368 1.00001
329 -0.4304 1.00001
330 -0.3999 1.00040
331 -0.3973 1.00051
332 -0.3870 1.00132
333 -0.3828 1.00190
334 -0.3706 1.00492
335 -0.3683 1.00579
336 -0.3295 1.03423
337 -0.2791 0.74984
338 -0.2580 0.40649
339 -0.2505 0.28771
340 -0.2430 0.18264
341 -0.1985 -0.03467
342 -0.1928 -0.03121
343 -0.1869 -0.02618
344 -0.1850 -0.02438
345 -0.1782 -0.01827
346 -0.1759 -0.01635
347 -0.1521 -0.00357
348 -0.1504 -0.00312
349 -0.0267 -0.00000
350 0.0057 -0.00000
351 0.0069 -0.00000
352 0.0427 -0.00000
353 0.0485 -0.00000
354 0.0692 -0.00000
355 0.0771 -0.00000
356 0.0807 -0.00000
357 0.2776 -0.00000
358 0.3900 -0.00000
359 0.4078 -0.00000
360 0.4089 -0.00000
361 0.5123 -0.00000
362 0.5570 -0.00000
363 0.5867 -0.00000
364 0.5947 -0.00000
365 0.6743 -0.00000
366 1.2180 0.00000
367 1.3390 0.00000
368 1.3486 0.00000
369 1.4135 0.00000
370 1.5060 0.00000
371 1.5868 0.00000
372 1.6359 0.00000
373 1.6934 0.00000
374 1.7150 0.00000
375 1.7191 0.00000
376 1.8231 0.00000
377 1.9223 0.00000
378 2.0390 0.00000
379 2.0533 0.00000
380 2.2216 0.00000
381 2.2349 0.00000
382 2.6892 0.00000
383 2.7154 0.00000
384 2.7327 0.00000
385 2.7702 0.00000
386 2.9208 0.00000
387 3.0311 0.00000
388 3.2594 0.00000
389 3.2609 0.00000
390 3.2969 0.00000
391 3.3172 0.00000
392 3.7107 0.00000
393 3.7652 0.00000
394 3.8748 0.00000
395 3.9181 0.00000
396 3.9928 0.00000
397 4.0385 0.00000
398 4.0629 0.00000
399 4.1851 0.00000
400 4.2065 0.00000
401 4.7444 0.00000
402 4.9792 0.00000
403 4.9935 0.00000
404 5.0005 0.00000
405 5.1373 0.00000
406 5.1948 0.00000
407 5.2341 0.00000
408 5.3150 0.00000
409 5.3690 0.00000
410 5.3763 0.00000
411 5.4151 0.00000
412 5.4821 0.00000
413 5.6133 0.00000
414 5.6708 0.00000
415 5.7008 0.00000
416 5.7493 0.00000
417 5.8633 0.00000
418 5.8765 0.00000
419 5.9133 0.00000
420 5.9283 0.00000
421 5.9311 0.00000
422 5.9448 0.00000
423 5.9527 0.00000
424 5.9864 0.00000
425 6.0407 0.00000
426 6.0933 0.00000
427 6.2083 0.00000
428 6.2722 0.00000
429 6.4043 0.00000
430 6.4274 0.00000
431 6.4905 0.00000
432 6.5609 0.00000
433 6.5844 0.00000
434 6.6607 0.00000
435 6.6979 0.00000
436 6.7123 0.00000
437 6.7391 0.00000
438 6.7655 0.00000
439 6.7971 0.00000
440 6.8368 0.00000
441 6.8665 0.00000
442 6.8937 0.00000
443 6.9241 0.00000
444 6.9883 0.00000
445 7.0901 0.00000
446 7.1829 0.00000
447 7.2965 0.00000
448 8.3112 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2587 1.00000
2 -22.4740 1.00000
3 -21.4255 1.00000
4 -20.2021 1.00000
5 -10.9573 1.00000
6 -10.3876 1.00000
7 -9.6371 1.00000
8 -9.2735 1.00000
9 -8.9577 1.00000
10 -8.3505 1.00000
11 -8.3456 1.00000
12 -8.2758 1.00000
13 -7.7564 1.00000
14 -7.6195 1.00000
15 -7.4580 1.00000
16 -7.4551 1.00000
17 -7.3288 1.00000
18 -7.1507 1.00000
19 -7.1253 1.00000
20 -7.1234 1.00000
21 -7.1119 1.00000
22 -7.1003 1.00000
23 -6.9479 1.00000
24 -6.9388 1.00000
25 -6.8839 1.00000
26 -6.7918 1.00000
27 -6.7793 1.00000
28 -6.7733 1.00000
29 -6.7282 1.00000
30 -6.7169 1.00000
31 -6.6914 1.00000
32 -6.6069 1.00000
33 -6.5896 1.00000
34 -6.5697 1.00000
35 -6.5008 1.00000
36 -6.4947 1.00000
37 -6.4839 1.00000
38 -6.3913 1.00000
39 -6.3805 1.00000
40 -6.3761 1.00000
41 -6.3554 1.00000
42 -6.3513 1.00000
43 -6.2654 1.00000
44 -6.2435 1.00000
45 -6.2364 1.00000
46 -6.2223 1.00000
47 -6.1803 1.00000
48 -6.1419 1.00000
49 -6.1349 1.00000
50 -6.1149 1.00000
51 -6.0729 1.00000
52 -6.0701 1.00000
53 -6.0410 1.00000
54 -6.0390 1.00000
55 -6.0128 1.00000
56 -6.0077 1.00000
57 -5.9996 1.00000
58 -5.9824 1.00000
59 -5.9768 1.00000
60 -5.9742 1.00000
61 -5.9666 1.00000
62 -5.9647 1.00000
63 -5.9631 1.00000
64 -5.9564 1.00000
65 -5.8825 1.00000
66 -5.8731 1.00000
67 -5.8194 1.00000
68 -5.8062 1.00000
69 -5.7750 1.00000
70 -5.7349 1.00000
71 -5.7079 1.00000
72 -5.6740 1.00000
73 -5.6280 1.00000
74 -5.6141 1.00000
75 -5.6119 1.00000
76 -5.5669 1.00000
77 -5.5548 1.00000
78 -5.5482 1.00000
79 -5.4226 1.00000
80 -5.4204 1.00000
81 -5.3077 1.00000
82 -5.3045 1.00000
83 -5.2458 1.00000
84 -5.2420 1.00000
85 -5.2008 1.00000
86 -5.1909 1.00000
87 -5.1822 1.00000
88 -5.0948 1.00000
89 -5.0921 1.00000
90 -5.0756 1.00000
91 -5.0711 1.00000
92 -5.0305 1.00000
93 -5.0247 1.00000
94 -5.0029 1.00000
95 -4.9947 1.00000
96 -4.9698 1.00000
97 -4.9049 1.00000
98 -4.9017 1.00000
99 -4.8489 1.00000
100 -4.8429 1.00000
101 -4.8050 1.00000
102 -4.7947 1.00000
103 -4.7824 1.00000
104 -4.7683 1.00000
105 -4.7651 1.00000
106 -4.7260 1.00000
107 -4.7209 1.00000
108 -4.6518 1.00000
109 -4.6439 1.00000
110 -4.6302 1.00000
111 -4.6144 1.00000
112 -4.5952 1.00000
113 -4.5791 1.00000
114 -4.5341 1.00000
115 -4.5266 1.00000
116 -4.5131 1.00000
117 -4.4578 1.00000
118 -4.3948 1.00000
119 -4.3861 1.00000
120 -4.3695 1.00000
121 -4.3539 1.00000
122 -4.3311 1.00000
123 -4.2934 1.00000
124 -4.2663 1.00000
125 -4.2208 1.00000
126 -4.1882 1.00000
127 -4.1774 1.00000
128 -4.1706 1.00000
129 -4.1507 1.00000
130 -4.1461 1.00000
131 -4.1169 1.00000
132 -4.0777 1.00000
133 -4.0745 1.00000
134 -4.0735 1.00000
135 -4.0642 1.00000
136 -4.0535 1.00000
137 -4.0150 1.00000
138 -4.0039 1.00000
139 -3.9933 1.00000
140 -3.9816 1.00000
141 -3.9611 1.00000
142 -3.9512 1.00000
143 -3.9343 1.00000
144 -3.9026 1.00000
145 -3.8773 1.00000
146 -3.8592 1.00000
147 -3.7845 1.00000
148 -3.7780 1.00000
149 -3.7716 1.00000
150 -3.7685 1.00000
151 -3.7614 1.00000
152 -3.7585 1.00000
153 -3.7291 1.00000
154 -3.6926 1.00000
155 -3.6904 1.00000
156 -3.6679 1.00000
157 -3.6418 1.00000
158 -3.6370 1.00000
159 -3.6212 1.00000
160 -3.6149 1.00000
161 -3.5804 1.00000
162 -3.5704 1.00000
163 -3.5637 1.00000
164 -3.5579 1.00000
165 -3.5539 1.00000
166 -3.5383 1.00000
167 -3.5166 1.00000
168 -3.5107 1.00000
169 -3.5005 1.00000
170 -3.4516 1.00000
171 -3.4407 1.00000
172 -3.4298 1.00000
173 -3.4239 1.00000
174 -3.4147 1.00000
175 -3.4071 1.00000
176 -3.3874 1.00000
177 -3.3842 1.00000
178 -3.3741 1.00000
179 -3.3635 1.00000
180 -3.3536 1.00000
181 -3.3044 1.00000
182 -3.2889 1.00000
183 -3.2746 1.00000
184 -3.2587 1.00000
185 -3.2551 1.00000
186 -3.2462 1.00000
187 -3.2365 1.00000
188 -3.2232 1.00000
189 -3.2094 1.00000
190 -3.2065 1.00000
191 -3.2027 1.00000
192 -3.1958 1.00000
193 -3.1860 1.00000
194 -3.1749 1.00000
195 -3.1673 1.00000
196 -3.1569 1.00000
197 -3.1097 1.00000
198 -3.0977 1.00000
199 -3.0774 1.00000
200 -3.0161 1.00000
201 -2.9949 1.00000
202 -2.9904 1.00000
203 -2.9252 1.00000
204 -2.9175 1.00000
205 -2.9089 1.00000
206 -2.9053 1.00000
207 -2.8882 1.00000
208 -2.8813 1.00000
209 -2.8445 1.00000
210 -2.7945 1.00000
211 -2.7789 1.00000
212 -2.7735 1.00000
213 -2.7725 1.00000
214 -2.7417 1.00000
215 -2.6315 1.00000
216 -2.6184 1.00000
217 -2.6119 1.00000
218 -2.6080 1.00000
219 -2.5922 1.00000
220 -2.5738 1.00000
221 -2.4511 1.00000
222 -2.4479 1.00000
223 -2.4426 1.00000
224 -2.4389 1.00000
225 -2.4314 1.00000
226 -2.4304 1.00000
227 -2.4257 1.00000
228 -2.4229 1.00000
229 -2.4159 1.00000
230 -2.4075 1.00000
231 -2.3865 1.00000
232 -2.3664 1.00000
233 -2.3488 1.00000
234 -2.3331 1.00000
235 -2.3279 1.00000
236 -2.3158 1.00000
237 -2.2380 1.00000
238 -2.2335 1.00000
239 -2.2296 1.00000
240 -2.2250 1.00000
241 -2.1794 1.00000
242 -2.1677 1.00000
243 -2.1532 1.00000
244 -2.0902 1.00000
245 -2.0580 1.00000
246 -2.0365 1.00000
247 -2.0260 1.00000
248 -1.9956 1.00000
249 -1.9857 1.00000
250 -1.9644 1.00000
251 -1.9564 1.00000
252 -1.9149 1.00000
253 -1.8760 1.00000
254 -1.8700 1.00000
255 -1.8475 1.00000
256 -1.8296 1.00000
257 -1.7770 1.00000
258 -1.7744 1.00000
259 -1.6825 1.00000
260 -1.6702 1.00000
261 -1.6620 1.00000
262 -1.6481 1.00000
263 -1.6363 1.00000
264 -1.6274 1.00000
265 -1.6231 1.00000
266 -1.5814 1.00000
267 -1.5756 1.00000
268 -1.4940 1.00000
269 -1.4794 1.00000
270 -1.4623 1.00000
271 -1.4566 1.00000
272 -1.4483 1.00000
273 -1.4373 1.00000
274 -1.4076 1.00000
275 -1.4018 1.00000
276 -1.3830 1.00000
277 -1.3770 1.00000
278 -1.3690 1.00000
279 -1.3614 1.00000
280 -1.3575 1.00000
281 -1.3329 1.00000
282 -1.3245 1.00000
283 -1.3167 1.00000
284 -1.2922 1.00000
285 -1.2690 1.00000
286 -1.2580 1.00000
287 -1.2471 1.00000
288 -1.2170 1.00000
289 -1.1906 1.00000
290 -1.1673 1.00000
291 -1.1615 1.00000
292 -1.1184 1.00000
293 -1.1071 1.00000
294 -1.1047 1.00000
295 -1.1013 1.00000
296 -1.0863 1.00000
297 -1.0613 1.00000
298 -0.9488 1.00000
299 -0.9360 1.00000
300 -0.9044 1.00000
301 -0.8928 1.00000
302 -0.8803 1.00000
303 -0.8775 1.00000
304 -0.8537 1.00000
305 -0.8345 1.00000
306 -0.8106 1.00000
307 -0.7768 1.00000
308 -0.7652 1.00000
309 -0.7486 1.00000
310 -0.7073 1.00000
311 -0.6977 1.00000
312 -0.6943 1.00000
313 -0.6766 1.00000
314 -0.6463 1.00000
315 -0.6318 1.00000
316 -0.6250 1.00000
317 -0.5846 1.00000
318 -0.5760 1.00000
319 -0.5690 1.00000
320 -0.5557 1.00000
321 -0.5202 1.00000
322 -0.5100 1.00000
323 -0.4798 1.00000
324 -0.4756 1.00000
325 -0.4519 1.00000
326 -0.4474 1.00000
327 -0.4416 1.00000
328 -0.4366 1.00001
329 -0.4303 1.00001
330 -0.3997 1.00040
331 -0.3960 1.00058
332 -0.3861 1.00144
333 -0.3855 1.00151
334 -0.3695 1.00533
335 -0.3642 1.00765
336 -0.3225 1.03513
337 -0.2776 0.72809
338 -0.2558 0.37074
339 -0.2494 0.27140
340 -0.2405 0.15261
341 -0.1982 -0.03455
342 -0.1928 -0.03124
343 -0.1876 -0.02686
344 -0.1835 -0.02305
345 -0.1799 -0.01972
346 -0.1781 -0.01813
347 -0.1526 -0.00372
348 -0.1497 -0.00296
349 -0.0264 -0.00000
350 -0.0023 -0.00000
351 0.0064 -0.00000
352 0.0424 -0.00000
353 0.0483 -0.00000
354 0.0691 -0.00000
355 0.0786 -0.00000
356 0.0810 -0.00000
357 0.2792 -0.00000
358 0.3896 -0.00000
359 0.4067 -0.00000
360 0.4091 -0.00000
361 0.5156 -0.00000
362 0.5549 -0.00000
363 0.5858 -0.00000
364 0.5996 -0.00000
365 0.6788 -0.00000
366 1.2191 0.00000
367 1.3383 0.00000
368 1.3482 0.00000
369 1.4226 0.00000
370 1.5064 0.00000
371 1.5761 0.00000
372 1.6316 0.00000
373 1.6895 0.00000
374 1.7135 0.00000
375 1.7167 0.00000
376 1.8274 0.00000
377 1.9309 0.00000
378 2.0398 0.00000
379 2.0481 0.00000
380 2.2218 0.00000
381 2.2286 0.00000
382 2.6969 0.00000
383 2.7159 0.00000
384 2.7261 0.00000
385 2.7705 0.00000
386 2.9268 0.00000
387 3.0143 0.00000
388 3.2596 0.00000
389 3.2607 0.00000
390 3.2968 0.00000
391 3.3135 0.00000
392 3.7185 0.00000
393 3.7407 0.00000
394 3.9014 0.00000
395 3.9062 0.00000
396 3.9854 0.00000
397 4.0370 0.00000
398 4.0716 0.00000
399 4.1898 0.00000
400 4.2042 0.00000
401 4.7459 0.00000
402 4.9827 0.00000
403 4.9930 0.00000
404 5.0168 0.00000
405 5.1036 0.00000
406 5.1932 0.00000
407 5.2369 0.00000
408 5.3256 0.00000
409 5.3712 0.00000
410 5.4085 0.00000
411 5.4569 0.00000
412 5.4887 0.00000
413 5.6164 0.00000
414 5.6889 0.00000
415 5.7132 0.00000
416 5.7423 0.00000
417 5.8317 0.00000
418 5.8742 0.00000
419 5.9118 0.00000
420 5.9234 0.00000
421 5.9308 0.00000
422 5.9372 0.00000
423 5.9587 0.00000
424 5.9785 0.00000
425 6.0194 0.00000
426 6.0587 0.00000
427 6.1270 0.00000
428 6.2887 0.00000
429 6.3709 0.00000
430 6.4381 0.00000
431 6.4904 0.00000
432 6.5281 0.00000
433 6.6175 0.00000
434 6.6730 0.00000
435 6.6913 0.00000
436 6.7086 0.00000
437 6.7370 0.00000
438 6.7671 0.00000
439 6.8069 0.00000
440 6.8399 0.00000
441 6.8668 0.00000
442 6.9205 0.00000
443 6.9865 0.00000
444 7.0491 0.00000
445 7.1607 0.00000
446 7.2008 0.00000
447 7.6192 0.00000
448 8.4998 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.2587 1.00000
2 -22.4740 1.00000
3 -21.4255 1.00000
4 -20.2021 1.00000
5 -10.9573 1.00000
6 -10.3876 1.00000
7 -9.6373 1.00000
8 -9.2738 1.00000
9 -8.9579 1.00000
10 -8.3475 1.00000
11 -8.3462 1.00000
12 -8.2763 1.00000
13 -7.7611 1.00000
14 -7.6126 1.00000
15 -7.4580 1.00000
16 -7.4533 1.00000
17 -7.3312 1.00000
18 -7.1505 1.00000
19 -7.1304 1.00000
20 -7.1235 1.00000
21 -7.1144 1.00000
22 -7.1014 1.00000
23 -6.9489 1.00000
24 -6.9371 1.00000
25 -6.8837 1.00000
26 -6.7900 1.00000
27 -6.7808 1.00000
28 -6.7686 1.00000
29 -6.7282 1.00000
30 -6.7154 1.00000
31 -6.6956 1.00000
32 -6.6078 1.00000
33 -6.5925 1.00000
34 -6.5669 1.00000
35 -6.4997 1.00000
36 -6.4936 1.00000
37 -6.4811 1.00000
38 -6.3903 1.00000
39 -6.3796 1.00000
40 -6.3774 1.00000
41 -6.3554 1.00000
42 -6.3544 1.00000
43 -6.2650 1.00000
44 -6.2433 1.00000
45 -6.2380 1.00000
46 -6.2222 1.00000
47 -6.1781 1.00000
48 -6.1443 1.00000
49 -6.1323 1.00000
50 -6.1190 1.00000
51 -6.0686 1.00000
52 -6.0665 1.00000
53 -6.0400 1.00000
54 -6.0368 1.00000
55 -6.0121 1.00000
56 -6.0079 1.00000
57 -5.9926 1.00000
58 -5.9850 1.00000
59 -5.9808 1.00000
60 -5.9746 1.00000
61 -5.9702 1.00000
62 -5.9636 1.00000
63 -5.9624 1.00000
64 -5.9603 1.00000
65 -5.8798 1.00000
66 -5.8726 1.00000
67 -5.8216 1.00000
68 -5.8049 1.00000
69 -5.7764 1.00000
70 -5.7373 1.00000
71 -5.7077 1.00000
72 -5.6657 1.00000
73 -5.6265 1.00000
74 -5.6151 1.00000
75 -5.6125 1.00000
76 -5.5661 1.00000
77 -5.5569 1.00000
78 -5.5513 1.00000
79 -5.4208 1.00000
80 -5.4186 1.00000
81 -5.3096 1.00000
82 -5.3036 1.00000
83 -5.2469 1.00000
84 -5.2415 1.00000
85 -5.2016 1.00000
86 -5.1901 1.00000
87 -5.1838 1.00000
88 -5.0939 1.00000
89 -5.0906 1.00000
90 -5.0779 1.00000
91 -5.0713 1.00000
92 -5.0319 1.00000
93 -5.0281 1.00000
94 -5.0047 1.00000
95 -4.9950 1.00000
96 -4.9661 1.00000
97 -4.9111 1.00000
98 -4.8982 1.00000
99 -4.8551 1.00000
100 -4.8421 1.00000
101 -4.8014 1.00000
102 -4.7929 1.00000
103 -4.7778 1.00000
104 -4.7675 1.00000
105 -4.7632 1.00000
106 -4.7273 1.00000
107 -4.7153 1.00000
108 -4.6527 1.00000
109 -4.6451 1.00000
110 -4.6300 1.00000
111 -4.6166 1.00000
112 -4.6012 1.00000
113 -4.5761 1.00000
114 -4.5414 1.00000
115 -4.5275 1.00000
116 -4.5066 1.00000
117 -4.4479 1.00000
118 -4.4054 1.00000
119 -4.3899 1.00000
120 -4.3803 1.00000
121 -4.3485 1.00000
122 -4.3350 1.00000
123 -4.2788 1.00000
124 -4.2560 1.00000
125 -4.2203 1.00000
126 -4.1893 1.00000
127 -4.1743 1.00000
128 -4.1708 1.00000
129 -4.1542 1.00000
130 -4.1444 1.00000
131 -4.1205 1.00000
132 -4.0754 1.00000
133 -4.0721 1.00000
134 -4.0670 1.00000
135 -4.0640 1.00000
136 -4.0455 1.00000
137 -4.0076 1.00000
138 -4.0017 1.00000
139 -3.9982 1.00000
140 -3.9841 1.00000
141 -3.9638 1.00000
142 -3.9553 1.00000
143 -3.9418 1.00000
144 -3.9120 1.00000
145 -3.8920 1.00000
146 -3.8604 1.00000
147 -3.7867 1.00000
148 -3.7755 1.00000
149 -3.7697 1.00000
150 -3.7682 1.00000
151 -3.7593 1.00000
152 -3.7561 1.00000
153 -3.7283 1.00000
154 -3.6894 1.00000
155 -3.6828 1.00000
156 -3.6679 1.00000
157 -3.6460 1.00000
158 -3.6434 1.00000
159 -3.6203 1.00000
160 -3.6094 1.00000
161 -3.5860 1.00000
162 -3.5725 1.00000
163 -3.5646 1.00000
164 -3.5605 1.00000
165 -3.5535 1.00000
166 -3.5475 1.00000
167 -3.5271 1.00000
168 -3.5117 1.00000
169 -3.5015 1.00000
170 -3.4533 1.00000
171 -3.4454 1.00000
172 -3.4341 1.00000
173 -3.4259 1.00000
174 -3.4113 1.00000
175 -3.4035 1.00000
176 -3.3947 1.00000
177 -3.3851 1.00000
178 -3.3776 1.00000
179 -3.3634 1.00000
180 -3.3521 1.00000
181 -3.3051 1.00000
182 -3.2909 1.00000
183 -3.2759 1.00000
184 -3.2545 1.00000
185 -3.2525 1.00000
186 -3.2450 1.00000
187 -3.2362 1.00000
188 -3.2130 1.00000
189 -3.2099 1.00000
190 -3.2027 1.00000
191 -3.1931 1.00000
192 -3.1886 1.00000
193 -3.1838 1.00000
194 -3.1749 1.00000
195 -3.1643 1.00000
196 -3.1544 1.00000
197 -3.1207 1.00000
198 -3.0968 1.00000
199 -3.0732 1.00000
200 -3.0048 1.00000
201 -3.0012 1.00000
202 -2.9851 1.00000
203 -2.9222 1.00000
204 -2.9195 1.00000
205 -2.9152 1.00000
206 -2.9041 1.00000
207 -2.8888 1.00000
208 -2.8800 1.00000
209 -2.8551 1.00000
210 -2.7945 1.00000
211 -2.7835 1.00000
212 -2.7790 1.00000
213 -2.7730 1.00000
214 -2.7506 1.00000
215 -2.6312 1.00000
216 -2.6265 1.00000
217 -2.6097 1.00000
218 -2.6055 1.00000
219 -2.5956 1.00000
220 -2.5583 1.00000
221 -2.4536 1.00000
222 -2.4479 1.00000
223 -2.4387 1.00000
224 -2.4332 1.00000
225 -2.4301 1.00000
226 -2.4290 1.00000
227 -2.4260 1.00000
228 -2.4216 1.00000
229 -2.4148 1.00000
230 -2.4084 1.00000
231 -2.3805 1.00000
232 -2.3656 1.00000
233 -2.3430 1.00000
234 -2.3361 1.00000
235 -2.3257 1.00000
236 -2.3147 1.00000
237 -2.2387 1.00000
238 -2.2339 1.00000
239 -2.2291 1.00000
240 -2.2242 1.00000
241 -2.1810 1.00000
242 -2.1640 1.00000
243 -2.1563 1.00000
244 -2.0937 1.00000
245 -2.0598 1.00000
246 -2.0354 1.00000
247 -2.0201 1.00000
248 -1.9870 1.00000
249 -1.9842 1.00000
250 -1.9727 1.00000
251 -1.9583 1.00000
252 -1.9200 1.00000
253 -1.8751 1.00000
254 -1.8671 1.00000
255 -1.8404 1.00000
256 -1.8384 1.00000
257 -1.7762 1.00000
258 -1.7702 1.00000
259 -1.6901 1.00000
260 -1.6707 1.00000
261 -1.6681 1.00000
262 -1.6467 1.00000
263 -1.6404 1.00000
264 -1.6270 1.00000
265 -1.6217 1.00000
266 -1.5811 1.00000
267 -1.5704 1.00000
268 -1.4908 1.00000
269 -1.4786 1.00000
270 -1.4642 1.00000
271 -1.4604 1.00000
272 -1.4518 1.00000
273 -1.4430 1.00000
274 -1.4043 1.00000
275 -1.3973 1.00000
276 -1.3800 1.00000
277 -1.3701 1.00000
278 -1.3639 1.00000
279 -1.3625 1.00000
280 -1.3543 1.00000
281 -1.3293 1.00000
282 -1.3247 1.00000
283 -1.3180 1.00000
284 -1.2928 1.00000
285 -1.2685 1.00000
286 -1.2564 1.00000
287 -1.2451 1.00000
288 -1.2188 1.00000
289 -1.2076 1.00000
290 -1.1664 1.00000
291 -1.1640 1.00000
292 -1.1174 1.00000
293 -1.1056 1.00000
294 -1.1014 1.00000
295 -1.0992 1.00000
296 -1.0858 1.00000
297 -1.0572 1.00000
298 -0.9449 1.00000
299 -0.9356 1.00000
300 -0.9178 1.00000
301 -0.8936 1.00000
302 -0.8810 1.00000
303 -0.8790 1.00000
304 -0.8350 1.00000
305 -0.8323 1.00000
306 -0.8181 1.00000
307 -0.7763 1.00000
308 -0.7639 1.00000
309 -0.7484 1.00000
310 -0.7080 1.00000
311 -0.6967 1.00000
312 -0.6946 1.00000
313 -0.6769 1.00000
314 -0.6469 1.00000
315 -0.6337 1.00000
316 -0.6323 1.00000
317 -0.5812 1.00000
318 -0.5766 1.00000
319 -0.5718 1.00000
320 -0.5554 1.00000
321 -0.5209 1.00000
322 -0.5125 1.00000
323 -0.4805 1.00000
324 -0.4708 1.00000
325 -0.4576 1.00000
326 -0.4512 1.00000
327 -0.4448 1.00000
328 -0.4339 1.00001
329 -0.4286 1.00002
330 -0.3985 1.00045
331 -0.3948 1.00065
332 -0.3859 1.00146
333 -0.3842 1.00169
334 -0.3739 1.00388
335 -0.3622 1.00870
336 -0.3318 1.03296
337 -0.2742 0.67606
338 -0.2557 0.36900
339 -0.2447 0.20509
340 -0.2410 0.15810
341 -0.1949 -0.03271
342 -0.1863 -0.02563
343 -0.1840 -0.02353
344 -0.1825 -0.02214
345 -0.1760 -0.01640
346 -0.1725 -0.01364
347 -0.1519 -0.00352
348 -0.1494 -0.00289
349 -0.0147 -0.00000
350 0.0059 -0.00000
351 0.0130 -0.00000
352 0.0325 -0.00000
353 0.0433 -0.00000
354 0.0624 -0.00000
355 0.0747 -0.00000
356 0.0804 -0.00000
357 0.2714 -0.00000
358 0.3977 -0.00000
359 0.4082 -0.00000
360 0.4089 -0.00000
361 0.5137 -0.00000
362 0.5468 -0.00000
363 0.5869 -0.00000
364 0.5967 -0.00000
365 0.6695 -0.00000
366 1.2198 0.00000
367 1.3446 0.00000
368 1.3470 0.00000
369 1.4111 0.00000
370 1.4974 0.00000
371 1.5797 0.00000
372 1.6485 0.00000
373 1.6861 0.00000
374 1.7128 0.00000
375 1.7159 0.00000
376 1.8533 0.00000
377 1.9141 0.00000
378 2.0361 0.00000
379 2.0437 0.00000
380 2.2201 0.00000
381 2.2275 0.00000
382 2.6952 0.00000
383 2.7181 0.00000
384 2.7340 0.00000
385 2.7579 0.00000
386 2.8988 0.00000
387 3.0486 0.00000
388 3.2600 0.00000
389 3.2630 0.00000
390 3.2865 0.00000
391 3.3192 0.00000
392 3.7143 0.00000
393 3.7688 0.00000
394 3.8726 0.00000
395 3.8961 0.00000
396 3.9992 0.00000
397 4.0337 0.00000
398 4.0531 0.00000
399 4.1893 0.00000
400 4.2148 0.00000
401 4.7560 0.00000
402 4.9750 0.00000
403 4.9947 0.00000
404 5.0146 0.00000
405 5.1194 0.00000
406 5.2091 0.00000
407 5.2485 0.00000
408 5.3276 0.00000
409 5.3707 0.00000
410 5.4026 0.00000
411 5.4342 0.00000
412 5.4664 0.00000
413 5.5960 0.00000
414 5.6769 0.00000
415 5.7259 0.00000
416 5.7587 0.00000
417 5.8499 0.00000
418 5.8748 0.00000
419 5.8873 0.00000
420 5.9200 0.00000
421 5.9319 0.00000
422 5.9497 0.00000
423 5.9550 0.00000
424 5.9818 0.00000
425 6.0243 0.00000
426 6.0650 0.00000
427 6.1355 0.00000
428 6.2664 0.00000
429 6.3569 0.00000
430 6.4214 0.00000
431 6.4673 0.00000
432 6.5961 0.00000
433 6.6201 0.00000
434 6.6581 0.00000
435 6.6914 0.00000
436 6.7174 0.00000
437 6.7395 0.00000
438 6.7550 0.00000
439 6.8128 0.00000
440 6.8355 0.00000
441 6.8847 0.00000
442 6.9069 0.00000
443 6.9438 0.00000
444 7.0996 0.00000
445 7.1568 0.00000
446 7.2489 0.00000
447 7.5705 0.00000
448 8.4924 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.2588 1.00000
2 -22.4740 1.00000
3 -21.4255 1.00000
4 -20.2021 1.00000
5 -10.9574 1.00000
6 -10.3877 1.00000
7 -9.2755 1.00000
8 -9.1749 1.00000
9 -9.1713 1.00000
10 -9.1696 1.00000
11 -7.8860 1.00000
12 -7.8253 1.00000
13 -7.8209 1.00000
14 -7.6873 1.00000
15 -7.4799 1.00000
16 -7.4720 1.00000
17 -7.4683 1.00000
18 -7.0225 1.00000
19 -7.0037 1.00000
20 -7.0015 1.00000
21 -6.9981 1.00000
22 -6.9951 1.00000
23 -6.9908 1.00000
24 -6.7802 1.00000
25 -6.7161 1.00000
26 -6.7122 1.00000
27 -6.7024 1.00000
28 -6.6976 1.00000
29 -6.6940 1.00000
30 -6.6806 1.00000
31 -6.6382 1.00000
32 -6.6347 1.00000
33 -6.6323 1.00000
34 -6.6314 1.00000
35 -6.6254 1.00000
36 -6.6164 1.00000
37 -6.4907 1.00000
38 -6.4883 1.00000
39 -6.4849 1.00000
40 -6.4839 1.00000
41 -6.4807 1.00000
42 -6.4577 1.00000
43 -6.4391 1.00000
44 -6.4369 1.00000
45 -6.4292 1.00000
46 -6.2591 1.00000
47 -6.1948 1.00000
48 -6.1926 1.00000
49 -6.1897 1.00000
50 -6.1872 1.00000
51 -6.1850 1.00000
52 -6.1812 1.00000
53 -6.1247 1.00000
54 -6.0649 1.00000
55 -6.0622 1.00000
56 -6.0588 1.00000
57 -6.0026 1.00000
58 -5.9865 1.00000
59 -5.9835 1.00000
60 -5.9826 1.00000
61 -5.9811 1.00000
62 -5.9778 1.00000
63 -5.7828 1.00000
64 -5.7134 1.00000
65 -5.7093 1.00000
66 -5.6867 1.00000
67 -5.6823 1.00000
68 -5.6809 1.00000
69 -5.6792 1.00000
70 -5.6767 1.00000
71 -5.6749 1.00000
72 -5.6683 1.00000
73 -5.6446 1.00000
74 -5.6427 1.00000
75 -5.5954 1.00000
76 -5.5476 1.00000
77 -5.5444 1.00000
78 -5.5435 1.00000
79 -5.5413 1.00000
80 -5.5388 1.00000
81 -5.5362 1.00000
82 -5.4191 1.00000
83 -5.4154 1.00000
84 -5.3980 1.00000
85 -5.2032 1.00000
86 -5.1951 1.00000
87 -5.1847 1.00000
88 -5.0880 1.00000
89 -5.0677 1.00000
90 -5.0648 1.00000
91 -5.0625 1.00000
92 -5.0615 1.00000
93 -5.0591 1.00000
94 -5.0463 1.00000
95 -5.0389 1.00000
96 -5.0371 1.00000
97 -5.0330 1.00000
98 -5.0256 1.00000
99 -4.9204 1.00000
100 -4.9159 1.00000
101 -4.9148 1.00000
102 -4.8112 1.00000
103 -4.7504 1.00000
104 -4.7308 1.00000
105 -4.7259 1.00000
106 -4.7216 1.00000
107 -4.7162 1.00000
108 -4.7120 1.00000
109 -4.6968 1.00000
110 -4.6001 1.00000
111 -4.5731 1.00000
112 -4.5714 1.00000
113 -4.5433 1.00000
114 -4.4471 1.00000
115 -4.4427 1.00000
116 -4.4110 1.00000
117 -4.3659 1.00000
118 -4.3457 1.00000
119 -4.3423 1.00000
120 -4.3407 1.00000
121 -4.3370 1.00000
122 -4.3344 1.00000
123 -4.3306 1.00000
124 -4.3287 1.00000
125 -4.3203 1.00000
126 -4.3163 1.00000
127 -4.3143 1.00000
128 -4.2820 1.00000
129 -4.1898 1.00000
130 -4.0563 1.00000
131 -4.0438 1.00000
132 -4.0348 1.00000
133 -4.0144 1.00000
134 -4.0121 1.00000
135 -4.0045 1.00000
136 -4.0014 1.00000
137 -3.9897 1.00000
138 -3.9589 1.00000
139 -3.9503 1.00000
140 -3.9267 1.00000
141 -3.8739 1.00000
142 -3.8715 1.00000
143 -3.8624 1.00000
144 -3.8583 1.00000
145 -3.8536 1.00000
146 -3.8498 1.00000
147 -3.7747 1.00000
148 -3.7708 1.00000
149 -3.7698 1.00000
150 -3.7645 1.00000
151 -3.7593 1.00000
152 -3.7569 1.00000
153 -3.7546 1.00000
154 -3.7347 1.00000
155 -3.7283 1.00000
156 -3.6956 1.00000
157 -3.6891 1.00000
158 -3.6857 1.00000
159 -3.6823 1.00000
160 -3.6694 1.00000
161 -3.6580 1.00000
162 -3.6295 1.00000
163 -3.6196 1.00000
164 -3.5902 1.00000
165 -3.5502 1.00000
166 -3.5460 1.00000
167 -3.5180 1.00000
168 -3.4845 1.00000
169 -3.4810 1.00000
170 -3.4764 1.00000
171 -3.4741 1.00000
172 -3.4695 1.00000
173 -3.4669 1.00000
174 -3.4636 1.00000
175 -3.4614 1.00000
176 -3.4459 1.00000
177 -3.4344 1.00000
178 -3.4302 1.00000
179 -3.4154 1.00000
180 -3.3875 1.00000
181 -3.3850 1.00000
182 -3.3799 1.00000
183 -3.3310 1.00000
184 -3.3267 1.00000
185 -3.3152 1.00000
186 -3.2977 1.00000
187 -3.2947 1.00000
188 -3.2854 1.00000
189 -3.2360 1.00000
190 -3.2248 1.00000
191 -3.1743 1.00000
192 -3.1539 1.00000
193 -3.1488 1.00000
194 -3.1444 1.00000
195 -3.1341 1.00000
196 -3.0970 1.00000
197 -3.0384 1.00000
198 -3.0345 1.00000
199 -3.0296 1.00000
200 -3.0249 1.00000
201 -3.0161 1.00000
202 -2.9985 1.00000
203 -2.9612 1.00000
204 -2.9521 1.00000
205 -2.9216 1.00000
206 -2.9038 1.00000
207 -2.8772 1.00000
208 -2.8514 1.00000
209 -2.8467 1.00000
210 -2.7566 1.00000
211 -2.7341 1.00000
212 -2.7298 1.00000
213 -2.4856 1.00000
214 -2.4730 1.00000
215 -2.4720 1.00000
216 -2.4045 1.00000
217 -2.3984 1.00000
218 -2.3931 1.00000
219 -2.3898 1.00000
220 -2.3863 1.00000
221 -2.3808 1.00000
222 -2.3607 1.00000
223 -2.3537 1.00000
224 -2.3459 1.00000
225 -2.3096 1.00000
226 -2.3030 1.00000
227 -2.2861 1.00000
228 -2.2803 1.00000
229 -2.2614 1.00000
230 -2.2499 1.00000
231 -2.2405 1.00000
232 -2.2367 1.00000
233 -2.2320 1.00000
234 -2.2211 1.00000
235 -2.2123 1.00000
236 -2.2082 1.00000
237 -2.2039 1.00000
238 -2.1378 1.00000
239 -2.1254 1.00000
240 -2.1135 1.00000
241 -2.1089 1.00000
242 -2.1063 1.00000
243 -2.0977 1.00000
244 -2.0876 1.00000
245 -2.0794 1.00000
246 -2.0341 1.00000
247 -1.9812 1.00000
248 -1.9760 1.00000
249 -1.9698 1.00000
250 -1.9681 1.00000
251 -1.9628 1.00000
252 -1.9475 1.00000
253 -1.9421 1.00000
254 -1.9266 1.00000
255 -1.9197 1.00000
256 -1.9110 1.00000
257 -1.8830 1.00000
258 -1.8766 1.00000
259 -1.8729 1.00000
260 -1.8629 1.00000
261 -1.8445 1.00000
262 -1.6440 1.00000
263 -1.6310 1.00000
264 -1.5930 1.00000
265 -1.5296 1.00000
266 -1.5234 1.00000
267 -1.5183 1.00000
268 -1.4759 1.00000
269 -1.4666 1.00000
270 -1.4643 1.00000
271 -1.4620 1.00000
272 -1.4574 1.00000
273 -1.4356 1.00000
274 -1.3656 1.00000
275 -1.3600 1.00000
276 -1.3411 1.00000
277 -1.2589 1.00000
278 -1.2536 1.00000
279 -1.2490 1.00000
280 -1.2453 1.00000
281 -1.2401 1.00000
282 -1.2381 1.00000
283 -1.2256 1.00000
284 -1.2189 1.00000
285 -1.1946 1.00000
286 -1.1341 1.00000
287 -1.1158 1.00000
288 -1.1048 1.00000
289 -1.0929 1.00000
290 -1.0912 1.00000
291 -1.0856 1.00000
292 -1.0819 1.00000
293 -1.0806 1.00000
294 -1.0752 1.00000
295 -1.0736 1.00000
296 -1.0656 1.00000
297 -1.0466 1.00000
298 -1.0404 1.00000
299 -1.0376 1.00000
300 -1.0291 1.00000
301 -0.9859 1.00000
302 -0.9687 1.00000
303 -0.9381 1.00000
304 -0.8729 1.00000
305 -0.8010 1.00000
306 -0.7944 1.00000
307 -0.7874 1.00000
308 -0.7807 1.00000
309 -0.7768 1.00000
310 -0.7419 1.00000
311 -0.6808 1.00000
312 -0.6765 1.00000
313 -0.6694 1.00000
314 -0.6054 1.00000
315 -0.6020 1.00000
316 -0.5967 1.00000
317 -0.5938 1.00000
318 -0.5875 1.00000
319 -0.5726 1.00000
320 -0.5655 1.00000
321 -0.5611 1.00000
322 -0.5414 1.00000
323 -0.5024 1.00000
324 -0.4984 1.00000
325 -0.4947 1.00000
326 -0.4910 1.00000
327 -0.4846 1.00000
328 -0.4741 1.00000
329 -0.4563 1.00000
330 -0.4507 1.00000
331 -0.4443 1.00000
332 -0.4378 1.00000
333 -0.4362 1.00001
334 -0.4330 1.00001
335 -0.4292 1.00001
336 -0.4242 1.00003
337 -0.4205 1.00004
338 -0.4185 1.00005
339 -0.4146 1.00008
340 -0.3950 1.00064
341 -0.3878 1.00123
342 -0.3845 1.00165
343 -0.2889 0.87429
344 -0.1555 -0.00461
345 -0.1494 -0.00290
346 -0.1476 -0.00250
347 -0.1404 -0.00136
348 -0.1393 -0.00124
349 -0.1208 -0.00021
350 -0.0979 -0.00001
351 -0.0958 -0.00001
352 -0.0777 -0.00000
353 0.1787 -0.00000
354 0.1816 -0.00000
355 0.1933 -0.00000
356 0.1962 -0.00000
357 0.1985 -0.00000
358 0.2031 -0.00000
359 0.4075 -0.00000
360 0.4160 -0.00000
361 0.4209 -0.00000
362 0.4255 -0.00000
363 0.4292 -0.00000
364 0.4299 -0.00000
365 0.5274 -0.00000
366 0.5573 -0.00000
367 0.6038 -0.00000
368 0.9386 -0.00000
369 0.9591 -0.00000
370 1.0648 -0.00000
371 1.4257 0.00000
372 1.4485 0.00000
373 1.4641 0.00000
374 1.4725 0.00000
375 1.4768 0.00000
376 1.5930 0.00000
377 1.6816 0.00000
378 2.4615 0.00000
379 2.5108 0.00000
380 2.5552 0.00000
381 2.6245 0.00000
382 2.6647 0.00000
383 2.7757 0.00000
384 3.0293 0.00000
385 3.0337 0.00000
386 3.0380 0.00000
387 3.5014 0.00000
388 3.5087 0.00000
389 3.5148 0.00000
390 3.6960 0.00000
391 3.7411 0.00000
392 3.7507 0.00000
393 3.7702 0.00000
394 3.7799 0.00000
395 3.8833 0.00000
396 3.9670 0.00000
397 3.9800 0.00000
398 3.9918 0.00000
399 4.3795 0.00000
400 4.3859 0.00000
401 4.3971 0.00000
402 4.6288 0.00000
403 4.6806 0.00000
404 4.6860 0.00000
405 4.8146 0.00000
406 4.9413 0.00000
407 5.0465 0.00000
408 5.1833 0.00000
409 5.3427 0.00000
410 5.3565 0.00000
411 5.4597 0.00000
412 5.5270 0.00000
413 5.6903 0.00000
414 5.7163 0.00000
415 5.7421 0.00000
416 5.7793 0.00000
417 5.8281 0.00000
418 5.8562 0.00000
419 5.9241 0.00000
420 5.9475 0.00000
421 5.9914 0.00000
422 6.0297 0.00000
423 6.1315 0.00000
424 6.1939 0.00000
425 6.2823 0.00000
426 6.3215 0.00000
427 6.3570 0.00000
428 6.3726 0.00000
429 6.4029 0.00000
430 6.4355 0.00000
431 6.4504 0.00000
432 6.5074 0.00000
433 6.5449 0.00000
434 6.5684 0.00000
435 6.5820 0.00000
436 6.5933 0.00000
437 6.6552 0.00000
438 6.7537 0.00000
439 6.8974 0.00000
440 6.9417 0.00000
441 6.9545 0.00000
442 7.3312 0.00000
443 7.5340 0.00000
444 7.5522 0.00000
445 7.6234 0.00000
446 7.8287 0.00000
447 7.8495 0.00000
448 9.3466 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
-6.713 0.000 -0.000 -0.012 0.000 -6.809 0.000 -0.000
0.000 -6.597 0.000 0.000 -0.012 0.000 -6.697 0.000
-0.000 0.000 -6.589 -0.000 0.001 -0.000 0.000 -6.689
-0.012 0.000 -0.000 -6.599 0.000 -0.011 0.000 -0.000
0.000 -0.012 0.001 0.000 -6.713 0.000 -0.011 0.001
-6.809 0.000 -0.000 -0.011 0.000 -6.890 0.000 -0.000
0.000 -6.697 0.000 0.000 -0.011 0.000 -6.780 0.000
-0.000 0.000 -6.689 -0.000 0.001 -0.000 0.000 -6.772
-0.011 0.000 -0.000 -6.698 0.000 -0.011 0.000 -0.000
0.000 -0.011 0.001 0.000 -6.810 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 0.001 -0.000
0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.713 0.000 -0.000 -0.012 0.000 -6.809 0.000 -0.000
0.000 -6.597 0.000 0.000 -0.012 0.000 -6.697 0.000
-0.000 0.000 -6.589 -0.000 0.001 -0.000 0.000 -6.689
-0.012 0.000 -0.000 -6.599 0.000 -0.011 0.000 -0.000
0.000 -0.012 0.001 0.000 -6.713 0.000 -0.011 0.001
-6.809 0.000 -0.000 -0.011 0.000 -6.890 0.000 -0.000
0.000 -6.697 0.000 0.000 -0.011 0.000 -6.780 0.000
-0.000 0.000 -6.689 -0.000 0.001 -0.000 0.000 -6.772
-0.011 0.000 -0.000 -6.698 0.000 -0.011 0.000 -0.000
0.000 -0.011 0.001 0.000 -6.810 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 0.001 -0.000
0.000 -0.000 -0.005 -0.000 0.000 0.000 -0.000 -0.005
0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.169 0.004 -0.002 -0.235 0.002 -2.132 -0.003 0.001 0.052 -0.002 0.001 -0.000 0.000 -0.000 -0.051 -0.000
0.004 4.030 -0.000 0.007 -0.232 -0.003 -2.232 0.000 -0.005 0.058 0.001 -0.000 -0.269 0.001 0.000 0.016
-0.002 -0.000 4.366 -0.003 0.005 0.001 0.001 -2.784 0.001 -0.003 0.849 -0.139 0.001 -0.333 -0.000 -0.000
-0.235 0.007 -0.003 4.009 0.007 0.061 -0.005 0.001 -2.218 -0.005 -0.003 -0.000 0.000 0.000 -0.269 0.000
0.002 -0.232 0.005 0.007 3.168 -0.002 0.049 -0.003 -0.005 -2.132 -0.002 0.001 -0.050 -0.001 0.000 0.003
-2.132 -0.003 0.001 0.061 -0.002 2.727 0.003 -0.001 0.071 0.001 0.000 -0.000 -0.000 0.000 0.051 0.000
-0.003 -2.232 0.001 -0.005 0.049 0.003 2.262 -0.001 0.004 0.074 -0.001 0.000 0.255 -0.000 -0.000 -0.018
0.001 0.000 -2.784 0.001 -0.003 -0.001 -0.001 2.979 0.000 0.002 -0.736 0.096 -0.001 0.386 0.000 0.000
0.052 -0.005 0.001 -2.218 -0.005 0.071 0.004 0.000 2.253 0.004 0.003 -0.000 -0.000 0.000 0.255 0.000
-0.002 0.058 -0.003 -0.005 -2.132 0.001 0.074 0.002 0.004 2.728 0.000 0.000 0.049 0.001 -0.000 -0.003
0.001 0.001 0.849 -0.003 -0.002 0.000 -0.001 -0.736 0.003 0.000 2.324 -0.472 0.000 0.191 0.000 -0.000
-0.000 -0.000 -0.139 -0.000 0.001 -0.000 0.000 0.096 -0.000 0.000 -0.472 0.119 -0.000 -0.069 0.000 0.000
0.000 -0.269 0.001 0.000 -0.050 -0.000 0.255 -0.001 -0.000 0.049 0.000 -0.000 0.280 -0.000 0.000 -0.014
-0.000 0.001 -0.333 0.000 -0.001 0.000 -0.000 0.386 0.000 0.001 0.191 -0.069 -0.000 0.155 0.000 0.000
-0.051 0.000 -0.000 -0.269 0.000 0.051 -0.000 0.000 0.255 -0.000 0.000 0.000 0.000 0.000 0.280 -0.000
-0.000 0.016 -0.000 0.000 0.003 0.000 -0.018 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 -0.018 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) -37.69945
E6 (eV) : -19.9266
E8 (eV) : -17.7729
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65223 1353.65223 1353.65223
Ewald 387198.76925386398.40839************ -323.31258 176.17319 184.16075
Hartree397374.64752396707.76002************ -165.16453 122.22222 188.18982
E(xc) -2991.06694 -2991.65903 -3010.67734 -0.57255 0.19842 -0.07322
Local ************************802464.22909 457.73886 -288.94222 -374.82674
n-local 307.75502 308.00240 244.09855 -0.71548 -0.18408 -1.06788
augment 3335.85079 3336.86770 3450.90625 1.34187 -1.10097 0.18424
Kinetic 9853.48797 9855.55316 10179.52656 27.52496 -7.82734 4.47035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.66707 -39.59354 -26.64643 0.01257 -0.00922 -0.03596
-------------------------------------------------------------------------------------
Total -67.72434 -61.38257 4.19858 -3.14688 0.53001 1.00136
in kB -35.08507 -31.79967 2.17511 -1.63026 0.27458 0.51876
external pressure = -21.57 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899640 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449700 9.601536800 0.000000000 0.000000000 0.104149994 0.000000000
0.000000000 0.000000000 29.052410730 0.000000000 0.000000000 0.034420552
length of vectors
11.086899640 11.086899634 29.052410730 0.104149994 0.104149994 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.520E+00 0.473E-01 0.287E+04 0.524E+00 -.400E-01 -.287E+04 -.922E-02 -.135E-02 -.105E+01 -.616E-03 -.103E-03 -.978E-04
-.160E+00 -.364E+00 0.287E+04 0.154E+00 0.371E+00 -.287E+04 0.580E-02 -.116E-01 -.106E+01 0.995E-04 -.141E-03 -.302E-03
-.302E+00 -.448E+00 0.287E+04 0.296E+00 0.450E+00 -.287E+04 0.866E-02 0.558E-02 -.106E+01 -.100E-02 -.107E-02 0.177E-03
-.616E-01 -.477E+00 0.287E+04 0.619E-01 0.497E+00 -.287E+04 -.207E-02 -.167E-01 -.110E+01 -.200E-03 -.123E-02 -.424E-03
-.536E+00 -.253E-01 0.287E+04 0.528E+00 -.358E-02 -.287E+04 0.111E-01 0.260E-01 -.106E+01 0.162E-03 0.230E-03 -.597E-04
-.130E+01 -.433E+00 0.287E+04 0.125E+01 0.414E+00 -.287E+04 0.558E-01 0.238E-01 -.109E+01 -.805E-03 0.121E-03 -.326E-03
-.741E+00 0.324E-01 0.287E+04 0.746E+00 -.467E-01 -.287E+04 -.295E-02 0.129E-01 -.110E+01 -.155E-02 0.129E-03 0.232E-03
-.227E-01 -.302E+00 0.287E+04 0.543E-03 0.320E+00 -.287E+04 0.207E-01 -.680E-02 -.106E+01 0.818E-03 0.283E-03 -.260E-03
0.776E-01 0.572E+00 0.287E+04 -.760E-01 -.530E+00 -.287E+04 -.322E-02 -.384E-01 -.110E+01 0.116E-04 -.437E-03 -.266E-03
0.443E+00 0.603E+00 0.287E+04 -.437E+00 -.566E+00 -.287E+04 -.125E-01 -.347E-01 -.107E+01 0.101E-02 -.130E-03 0.167E-03
0.110E+00 0.239E+00 0.287E+04 -.111E+00 -.231E+00 -.287E+04 0.409E-03 -.726E-02 -.110E+01 0.898E-04 0.654E-03 -.216E-03
0.358E+00 -.803E-02 0.287E+04 -.374E+00 0.299E-01 -.287E+04 0.177E-01 -.180E-01 -.108E+01 0.606E-03 -.113E-02 0.542E-03
0.451E+00 0.101E+00 0.287E+04 -.411E+00 -.122E+00 -.287E+04 -.382E-01 0.202E-01 -.109E+01 -.751E-03 0.955E-03 0.814E-04
0.471E+00 0.115E+00 0.287E+04 -.466E+00 -.130E+00 -.287E+04 -.680E-02 0.167E-01 -.107E+01 -.229E-03 0.402E-03 0.887E-03
0.826E+00 0.259E+00 0.287E+04 -.794E+00 -.266E+00 -.287E+04 -.358E-01 0.508E-02 -.107E+01 0.738E-03 0.104E-02 0.245E-03
0.807E+00 0.252E+00 0.287E+04 -.818E+00 -.252E+00 -.287E+04 0.455E-02 -.567E-03 -.101E+01 0.162E-02 0.428E-03 0.727E-03
0.702E+00 -.116E+01 0.106E+04 -.706E+00 0.114E+01 -.106E+04 0.386E-02 0.781E-02 -.398E+00 0.330E-03 -.226E-03 -.268E-02
-.165E+01 0.219E+00 0.106E+04 0.168E+01 -.218E+00 -.106E+04 -.213E-01 -.102E-01 -.379E+00 -.834E-03 0.902E-04 -.271E-02
-.204E+01 -.202E+01 0.106E+04 0.203E+01 0.202E+01 -.106E+04 0.105E-01 -.131E-01 -.388E+00 -.623E-03 -.879E-03 -.278E-02
0.436E+01 0.527E+00 0.106E+04 -.436E+01 -.537E+00 -.106E+04 -.753E-03 -.521E-02 -.346E+00 0.162E-02 0.265E-03 -.263E-02
-.811E-01 0.181E+01 0.106E+04 0.505E-01 -.180E+01 -.106E+04 0.286E-01 -.204E-01 -.389E+00 0.308E-03 0.866E-03 -.302E-02
0.337E+01 0.407E+01 0.106E+04 -.337E+01 -.404E+01 -.106E+04 0.220E-03 -.185E-01 -.344E+00 0.157E-02 0.131E-02 -.299E-02
0.418E+00 -.788E+00 0.106E+04 -.406E+00 0.837E+00 -.106E+04 -.772E-02 -.414E-01 -.376E+00 0.514E-03 -.290E-03 -.294E-02
0.239E+00 0.115E+01 0.105E+04 -.130E+00 -.109E+01 -.105E+04 -.709E-01 -.494E-01 -.445E+00 0.208E-03 0.650E-03 -.303E-02
-.317E+01 -.319E+00 0.107E+04 0.316E+01 0.351E+00 -.107E+04 0.925E-02 -.416E-01 -.392E+00 -.148E-02 -.400E-03 -.294E-02
-.927E+00 -.410E+01 0.106E+04 0.936E+00 0.408E+01 -.106E+04 -.475E-02 0.111E-01 -.413E+00 -.421E-03 -.217E-02 -.310E-02
0.534E+00 -.563E+00 0.106E+04 -.556E+00 0.553E+00 -.106E+04 0.247E-01 0.527E-03 -.361E+00 0.703E-03 -.203E-03 -.293E-02
0.218E+01 -.326E+01 0.106E+04 -.218E+01 0.322E+01 -.106E+04 0.137E-02 0.324E-01 -.403E+00 0.715E-03 -.154E-02 -.295E-02
-.300E+01 0.213E+01 0.106E+04 0.300E+01 -.211E+01 -.106E+04 0.124E-01 -.161E-01 -.430E+00 -.144E-02 0.930E-03 -.315E-02
0.548E-01 0.124E+01 0.106E+04 -.649E-01 -.122E+01 -.106E+04 0.648E-02 -.197E-01 -.404E+00 -.354E-03 0.534E-03 -.318E-02
-.699E+00 0.412E+01 0.106E+04 0.628E+00 -.409E+01 -.106E+04 0.559E-01 -.274E-01 -.412E+00 -.328E-03 0.164E-02 -.318E-02
-.483E+00 -.182E+01 0.106E+04 0.507E+00 0.183E+01 -.106E+04 -.124E-01 -.425E-02 -.395E+00 -.467E-03 -.558E-03 -.322E-02
0.533E+01 0.160E+02 -.754E+03 -.547E+01 -.159E+02 0.754E+03 0.147E+00 -.833E-01 0.214E+00 0.693E-03 0.115E-02 -.543E-02
0.139E+02 -.940E+01 -.761E+03 -.139E+02 0.936E+01 0.761E+03 -.176E-01 0.619E-01 0.302E+00 0.107E-02 -.394E-03 -.512E-02
0.161E+02 0.106E+02 -.786E+03 -.158E+02 -.104E+02 0.786E+03 -.260E+00 -.149E+00 0.112E+00 0.124E-02 0.833E-03 -.486E-02
0.596E+01 -.383E+01 -.774E+03 -.596E+01 0.381E+01 0.773E+03 -.154E-01 0.681E-02 0.449E+00 0.319E-03 0.330E-03 -.455E-02
-.429E+00 0.148E+02 -.772E+03 0.473E+00 -.148E+02 0.772E+03 -.461E-01 -.206E-01 0.522E+00 -.186E-03 0.901E-03 -.462E-02
-.115E+01 -.228E+01 -.783E+03 0.115E+01 0.228E+01 0.783E+03 -.387E-02 0.135E-02 0.479E+00 -.248E-03 -.250E-03 -.410E-02
0.477E+01 0.101E+02 -.777E+03 -.478E+01 -.102E+02 0.776E+03 -.676E-03 0.955E-02 0.465E+00 0.700E-03 0.249E-03 -.438E-02
0.639E+01 -.658E+01 -.775E+03 -.636E+01 0.660E+01 0.775E+03 -.368E-01 0.401E-02 0.510E+00 0.164E-03 -.656E-03 -.434E-02
-.131E+02 -.812E+01 -.769E+03 0.131E+02 0.811E+01 0.768E+03 0.217E-01 0.180E-02 0.478E+00 -.115E-02 -.129E-03 -.445E-02
-.135E+02 0.117E+02 -.748E+03 0.135E+02 -.118E+02 0.748E+03 -.636E-02 0.396E-01 0.524E+00 -.101E-02 0.980E-03 -.509E-02
-.686E+01 -.128E+02 -.743E+03 0.685E+01 0.128E+02 0.743E+03 0.320E-01 -.101E-01 0.351E+00 -.237E-03 -.804E-03 -.507E-02
-.679E+01 0.515E+01 -.773E+03 0.679E+01 -.518E+01 0.773E+03 0.569E-02 0.352E-01 0.535E+00 -.922E-03 0.712E-03 -.468E-02
-.642E+01 -.117E+02 -.776E+03 0.642E+01 0.117E+02 0.776E+03 -.670E-03 0.252E-01 0.481E+00 -.602E-04 -.123E-02 -.380E-02
-.124E+00 -.451E+00 -.780E+03 0.852E-01 0.466E+00 0.780E+03 0.511E-01 -.798E-02 0.516E+00 0.240E-03 -.441E-03 -.399E-02
0.109E+01 -.171E+02 -.767E+03 -.113E+01 0.171E+02 0.767E+03 0.485E-01 0.152E-01 0.510E+00 0.142E-03 -.155E-02 -.423E-02
-.440E+01 0.450E+01 -.783E+03 0.439E+01 -.449E+01 0.783E+03 0.654E-02 -.287E-02 0.417E+00 -.757E-03 0.304E-03 -.434E-02
-.218E+02 0.371E+02 -.241E+04 0.222E+02 -.373E+02 0.241E+04 -.458E+00 0.244E+00 0.153E+01 -.430E-05 0.522E-03 -.333E-02
0.173E+02 0.769E+02 -.257E+04 -.172E+02 -.772E+02 0.257E+04 -.131E+00 0.283E+00 0.991E+00 0.184E-03 0.229E-03 -.256E-02
0.763E+02 0.496E+02 -.246E+04 -.767E+02 -.501E+02 0.246E+04 0.365E+00 0.621E+00 0.257E+01 0.737E-03 0.498E-03 -.266E-02
-.281E+02 0.642E+02 -.259E+04 0.281E+02 -.642E+02 0.259E+04 -.296E-02 -.262E-02 0.670E+00 -.343E-03 0.328E-03 -.250E-02
0.160E+02 -.911E+02 -.251E+04 -.158E+02 0.917E+02 0.250E+04 -.251E+00 -.548E+00 0.911E+00 0.425E-03 -.311E-03 -.296E-02
0.695E+01 -.244E+02 -.262E+04 -.698E+01 0.244E+02 0.262E+04 0.345E-01 -.160E-01 0.923E+00 0.117E-03 -.432E-03 -.208E-02
0.496E+02 -.444E+02 -.258E+04 -.498E+02 0.447E+02 0.258E+04 0.185E+00 -.242E+00 0.829E+00 0.426E-03 0.425E-04 -.256E-02
0.481E+01 0.955E+01 -.263E+04 -.482E+01 -.957E+01 0.263E+04 0.789E-02 0.312E-01 0.962E+00 -.148E-03 -.822E-04 -.219E-02
0.250E+02 0.319E+02 -.262E+04 -.252E+02 -.322E+02 0.262E+04 0.143E+00 0.289E+00 0.113E+01 0.476E-03 -.436E-03 -.199E-02
0.227E+02 0.122E+02 -.260E+04 -.230E+02 -.122E+02 0.260E+04 0.313E+00 0.996E-02 0.112E+01 0.179E-03 0.543E-03 -.227E-02
-.155E+02 0.181E+02 -.263E+04 0.155E+02 -.181E+02 0.263E+04 0.828E-02 -.367E-03 0.980E+00 -.323E-03 -.396E-03 -.190E-02
-.690E+02 0.150E+02 -.256E+04 0.691E+02 -.150E+02 0.256E+04 -.361E-01 0.142E-02 0.750E+00 -.943E-03 0.545E-03 -.274E-02
-.768E+01 -.788E+01 -.263E+04 0.767E+01 0.782E+01 0.263E+04 -.208E-02 0.598E-01 0.989E+00 -.242E-03 -.498E-03 -.217E-02
-.508E+02 -.727E+02 -.255E+04 0.508E+02 0.726E+02 0.255E+04 0.298E-01 0.125E+00 0.231E+00 -.328E-03 -.224E-04 -.287E-02
-.415E+01 -.426E+02 -.262E+04 0.419E+01 0.426E+02 0.262E+04 -.394E-01 0.380E-01 0.960E+00 0.267E-03 -.886E-03 -.200E-02
-.188E+02 -.249E+02 -.262E+04 0.188E+02 0.249E+02 0.262E+04 0.409E-01 0.120E-01 0.989E+00 -.526E-03 0.333E-03 -.247E-02
-.540E+02 0.997E+02 -.275E+03 0.634E+02 -.115E+03 0.273E+03 -.580E+01 0.101E+02 0.111E+01 -.137E-04 -.187E-04 -.145E-04
-.441E+02 -.746E+02 -.263E+03 0.469E+02 0.791E+02 0.260E+03 -.295E+01 -.578E+01 0.276E+01 -.994E-05 0.353E-04 -.658E-04
-.366E+02 0.109E+02 -.316E+03 0.435E+02 -.118E+02 0.317E+03 -.724E+01 0.804E+00 -.188E+01 -.778E-05 0.501E-05 -.301E-05
0.391E+02 -.873E+02 -.324E+03 -.414E+02 0.955E+02 0.326E+03 0.202E+01 -.794E+01 -.168E+01 -.163E-04 0.330E-04 0.325E-04
0.403E+01 0.208E+02 -.168E+04 -.403E+02 -.789E+01 0.169E+04 0.325E+02 -.702E+01 -.150E+02 -.139E-03 0.656E-04 -.116E-03
0.158E+03 0.423E+02 -.186E+04 -.183E+03 -.750E+02 0.185E+04 0.252E+02 0.323E+02 0.721E+01 -.265E-04 0.450E-04 0.146E-03
-.314E+03 0.389E+02 -.152E+04 0.356E+03 -.415E+02 0.151E+04 -.440E+02 0.326E+01 0.786E+01 0.157E-03 -.718E-04 0.107E-02
0.157E+03 -.248E+03 -.152E+04 -.185E+03 0.290E+03 0.153E+04 0.284E+02 -.411E+02 -.715E+01 -.239E-03 0.187E-03 0.115E-02
0.511E+02 0.196E+03 -.158E+04 -.564E+02 -.205E+03 0.158E+04 0.809E+01 0.786E+01 -.418E+01 -.115E-03 -.856E-04 0.103E-02
-----------------------------------------------------------------------------------------------
-.363E+02 0.699E+01 0.111E+02 0.568E-12 0.284E-12 0.173E-10 0.363E+02 -.699E+01 -.110E+02 -.446E-03 0.176E-03 -.155E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.05249 6.38685 0.00692 -0.005832 0.005891 -0.056199
9.66696 8.78619 0.00632 -0.000365 -0.004913 -0.064659
8.28157 6.38662 0.00732 0.002456 0.006638 -0.050331
6.89542 8.78719 0.00483 -0.002036 0.002193 -0.071153
12.43828 3.98534 0.00752 0.003867 -0.002730 -0.038939
11.05227 1.58533 0.00504 0.001393 0.004760 -0.059391
9.66709 3.98563 0.00522 0.000622 -0.001285 -0.066678
2.73710 1.58557 0.00722 -0.000780 0.010734 -0.041518
15.21032 8.78781 0.00620 -0.001654 0.002599 -0.059184
13.82425 6.38715 0.00722 -0.005130 0.002092 -0.045635
12.43863 8.78678 0.00557 -0.001407 0.000937 -0.063439
5.50952 6.38689 0.00764 0.001641 0.002782 -0.041671
8.28200 1.58484 0.00552 0.000661 0.000233 -0.059919
6.89593 3.98572 0.00768 -0.001823 0.001216 -0.043458
5.50987 1.58503 0.00743 -0.003191 -0.000702 -0.043221
4.12347 3.98585 0.00615 -0.004796 0.000445 -0.050040
12.43839 7.18458 2.29466 0.000895 -0.010108 -0.014658
11.05384 4.78580 2.29365 0.008484 -0.009324 -0.020007
9.66708 7.18560 2.29724 0.001192 -0.005910 0.004448
13.82794 4.78395 2.30069 0.002232 -0.015042 0.009851
11.05168 9.58601 2.29430 -0.001705 -0.002239 -0.015252
4.12323 2.38839 2.29979 0.004137 0.006333 0.025316
8.28240 9.58683 2.29295 0.005341 0.006995 -0.029839
12.44458 2.38829 2.29977 0.038392 0.014959 0.026096
8.28083 4.78660 2.29439 -0.002831 -0.010003 -0.016335
6.89572 7.18586 2.29485 0.003408 -0.008322 -0.005387
5.50677 4.78441 2.29966 0.003988 -0.009749 -0.015646
15.21066 7.18189 2.29561 -0.003018 -0.011329 -0.028867
9.66830 2.38424 2.29393 0.004635 0.003467 -0.006097
13.82516 9.58694 2.29439 -0.004013 -0.001762 -0.014015
6.89141 2.38697 2.29609 -0.015164 0.004800 -0.016440
16.59681 9.58654 2.29350 0.010236 0.004871 -0.021599
5.50296 3.18241 4.55630 0.008883 0.001543 0.070848
4.12596 5.57845 4.55661 0.000870 0.024877 0.030741
2.75255 3.18654 4.57210 0.024768 0.007453 0.135617
12.43814 5.57962 4.54507 -0.011004 -0.006061 0.064291
6.89991 0.78142 4.54183 -0.001831 0.002829 0.075324
11.05556 7.98068 4.54410 0.002080 0.005712 0.058203
4.12419 0.77685 4.54416 -0.004051 -0.006510 0.073156
13.82802 7.98230 4.53968 0.000288 0.017987 0.047689
9.66747 5.57720 4.54699 -0.004025 -0.002856 0.076150
8.28538 3.17605 4.53734 -0.007817 -0.007263 0.056844
6.89784 5.58256 4.54631 0.025495 -0.000404 0.029947
11.05568 3.17781 4.54165 0.012499 -0.001647 0.061268
8.28062 7.98075 4.54482 -0.005512 0.004516 0.059174
1.35075 0.78126 4.54024 0.012003 0.006554 0.068216
5.50773 7.98318 4.54043 0.002543 0.031033 0.017023
9.66862 0.78041 4.54822 0.003156 0.002194 0.057230
6.91987 3.96764 6.81468 -0.056817 0.002860 -0.211913
5.51702 1.55403 6.83787 -0.010659 0.021741 0.019668
4.12251 3.97432 6.88816 -0.001307 0.113091 0.045379
8.28668 1.56996 6.85593 0.007766 -0.018617 -0.022917
5.52421 6.39621 6.83140 0.019874 0.050118 -0.101332
15.21096 8.77802 6.84446 0.006771 0.001301 0.015878
13.81158 6.38810 6.83287 0.008056 0.020074 -0.035946
12.44092 8.77275 6.84351 0.002318 0.012968 -0.000186
2.73246 1.55532 6.84004 0.013752 0.016205 0.034087
12.42337 3.97364 6.84194 0.006567 0.006685 0.022447
11.05388 1.57165 6.84608 -0.005466 0.004724 0.000475
9.67396 3.97215 6.85135 0.022847 0.013156 -0.022900
9.66918 8.76778 6.84458 -0.009611 -0.000709 -0.003208
8.28944 6.37413 6.86122 0.012789 0.015423 0.040630
6.89884 8.77355 6.84269 0.003813 0.000609 0.003122
11.05138 6.37398 6.84697 -0.017779 -0.001340 -0.002849
7.54900 3.54727 9.49692 3.629387 -4.950546 -1.175674
7.54831 5.11455 9.18378 -0.129693 -1.197961 0.258865
5.36534 4.39143 9.39747 -0.268283 -0.138638 -0.322449
4.18783 5.40241 9.34177 -0.258609 0.195071 -0.139625
7.09165 4.29948 9.59104 -3.803127 5.920589 -0.588069
4.40075 4.47179 9.14874 0.185863 -0.380348 0.448212
8.72513 4.25645 11.48791 -2.371509 0.621386 1.163221
6.47979 5.50676 11.93271 0.125594 0.996821 0.167638
7.23364 4.29580 11.75846 2.789284 -1.393148 0.419590
-----------------------------------------------------------------------------------
total drift: 0.000480 0.000487 0.000816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.5931413172 eV
energy without entropy= -454.5945018028 energy(sigma->0) = -454.59359481
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.793
2 0.376 0.215 7.202 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.215 7.203 7.793
5 0.375 0.215 7.202 7.792
6 0.376 0.214 7.204 7.794
7 0.375 0.215 7.203 7.793
8 0.375 0.215 7.203 7.793
9 0.375 0.214 7.204 7.794
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.793
12 0.375 0.215 7.203 7.792
13 0.375 0.214 7.204 7.794
14 0.375 0.215 7.202 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.203 7.793
17 0.366 0.275 7.197 7.839
18 0.366 0.275 7.199 7.839
19 0.366 0.275 7.197 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.839
22 0.366 0.274 7.198 7.839
23 0.366 0.275 7.199 7.840
24 0.366 0.274 7.200 7.839
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.198 7.839
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.200 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.275 7.196 7.838
31 0.366 0.274 7.201 7.840
32 0.366 0.275 7.196 7.838
33 0.366 0.275 7.196 7.837
34 0.366 0.273 7.200 7.839
35 0.366 0.275 7.190 7.832
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.199 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.366 0.274 7.198 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.274 7.199 7.838
45 0.366 0.273 7.200 7.838
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.373 0.222 7.218 7.813
50 0.375 0.213 7.209 7.797
51 0.352 0.228 7.180 7.760
52 0.376 0.215 7.205 7.796
53 0.375 0.215 7.218 7.807
54 0.376 0.215 7.202 7.793
55 0.377 0.215 7.211 7.802
56 0.376 0.216 7.200 7.793
57 0.374 0.213 7.206 7.793
58 0.375 0.213 7.206 7.794
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.204 7.797
61 0.376 0.216 7.200 7.792
62 0.379 0.218 7.206 7.803
63 0.376 0.217 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.283 0.786 0.447 2.516
66 1.085 0.571 0.314 1.970
67 1.142 0.680 0.338 2.160
68 1.175 0.630 0.354 2.159
69 0.146 0.654 0.000 0.800
70 0.147 0.640 0.000 0.787
71 0.155 0.617 0.000 0.773
72 0.155 0.626 0.000 0.780
73 0.525 0.683 0.107 1.315
--------------------------------------------------
tot 29.52 21.56 462.41 513.49
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): 7030.248
User time (sec): 5800.986
System time (sec): 1229.261
Elapsed time (sec): 7035.189
Maximum memory used (kb): 218112.
Average memory used (kb): N/A
Minor page faults: 237201
Major page faults: 9
Voluntary context switches: 3108