iterations/neb1_max1_image03_iter4_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 2024.09.24 08:56:24
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.665 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 19 2.79
18 2.79
2 0.415 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.415 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.79
19 2.79
4 0.165 0.916 1.000- 6 2.77 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.79
5 0.915 0.416 0.000- 16 2.77 8 2.77 6 2.77 7 2.77 10 2.77 1 2.77 18 2.78 24 2.79
20 2.79
6 0.915 0.166 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.78 29 2.79
24 2.80
7 0.665 0.416 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.78 29 2.79
18 2.79
8 0.165 0.166 0.000- 16 2.77 15 2.77 5 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.79
22 2.79
9 0.915 0.916 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.79 32 2.79
28 2.79
10 0.915 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.78 17 2.78
20 2.80
11 0.665 0.916 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.79 21 2.79
17 2.79
12 0.165 0.666 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.79
13 0.665 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.79
14 0.415 0.416 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.77 25 2.78 31 2.79
27 2.79
15 0.415 0.166 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.80
16 0.165 0.416 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.79
22 2.79
17 0.749 0.749 0.078- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 36 2.77 20 2.77
30 2.77 10 2.78 1 2.79 11 2.79
18 0.749 0.499 0.078- 41 2.77 36 2.77 17 2.77 44 2.77 29 2.77 19 2.77 24 2.77 25 2.77
20 2.77 5 2.78 1 2.79 7 2.79
19 0.499 0.749 0.079- 45 2.76 38 2.77 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.999 0.499 0.079- 36 2.76 24 2.76 22 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77
16 2.79 35 2.79 5 2.79 10 2.80
21 0.499 0.999 0.078- 37 2.77 23 2.77 38 2.77 39 2.77 19 2.77 31 2.77 30 2.77 17 2.77
22 2.77 15 2.78 2 2.79 11 2.79
22 0.249 0.249 0.079- 33 2.76 24 2.77 39 2.77 31 2.77 20 2.77 27 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.80
23 0.249 0.999 0.078- 45 2.77 46 2.77 21 2.77 39 2.77 24 2.77 32 2.77 26 2.77 19 2.77
22 2.77 8 2.78 2 2.79 4 2.79
24 0.999 0.249 0.079- 44 2.76 46 2.76 20 2.76 22 2.77 23 2.77 18 2.77 32 2.77 29 2.78
8 2.79 5 2.79 35 2.80 6 2.80
25 0.499 0.499 0.078- 43 2.76 42 2.77 29 2.77 41 2.77 31 2.77 19 2.77 18 2.77 27 2.77
26 2.77 7 2.78 14 2.78 3 2.79
26 0.249 0.749 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77
27 2.77 3 2.78 12 2.78 4 2.79
27 0.249 0.499 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.78
33 2.78 16 2.78 14 2.79 12 2.79
28 0.999 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.78
10 2.78 12 2.78 34 2.79 9 2.79
29 0.749 0.249 0.078- 42 2.75 44 2.77 32 2.77 18 2.77 25 2.77 48 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.79 13 2.79
30 0.748 0.999 0.078- 40 2.76 37 2.77 21 2.77 29 2.77 48 2.77 31 2.77 32 2.77 17 2.77
28 2.77 13 2.79 11 2.79 9 2.79
31 0.498 0.249 0.078- 42 2.76 22 2.77 37 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.78
15 2.78 33 2.78 14 2.79 13 2.79
32 0.999 0.999 0.078- 47 2.76 29 2.77 46 2.77 48 2.77 23 2.77 26 2.77 30 2.77 24 2.77
28 2.78 6 2.78 4 2.79 9 2.79
33 0.331 0.332 0.157- 35 2.75 49 2.75 34 2.76 22 2.76 39 2.77 27 2.78 37 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.082 0.582 0.157- 35 2.76 33 2.76 20 2.77 36 2.77 40 2.78 43 2.78 27 2.78 53 2.78
47 2.78 28 2.79 55 2.80 51 2.84
35 0.083 0.333 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.78 58 2.79
20 2.79 57 2.79 24 2.80 51 2.80
36 0.832 0.582 0.156- 20 2.76 41 2.77 18 2.77 38 2.77 44 2.77 35 2.77 17 2.77 34 2.77
40 2.78 55 2.79 64 2.80 58 2.81
37 0.582 0.082 0.156- 30 2.77 42 2.77 31 2.77 21 2.77 40 2.77 48 2.77 38 2.77 39 2.77
33 2.78 50 2.79 52 2.81 56 2.81
38 0.582 0.832 0.156- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.332 0.082 0.156- 45 2.77 22 2.77 46 2.77 21 2.77 23 2.77 38 2.77 33 2.77 35 2.77
37 2.77 50 2.79 57 2.80 61 2.80
40 0.832 0.832 0.156- 30 2.76 28 2.76 17 2.76 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.80 54 2.81 56 2.81
41 0.583 0.581 0.156- 18 2.77 43 2.77 36 2.77 19 2.77 25 2.77 42 2.77 44 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.583 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.332 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.833 0.332 0.156- 24 2.76 46 2.76 29 2.77 48 2.77 18 2.77 36 2.77 41 2.77 42 2.77
35 2.78 58 2.80 60 2.80 59 2.81
45 0.332 0.832 0.156- 19 2.76 43 2.77 39 2.77 23 2.77 26 2.77 46 2.77 47 2.77 38 2.78
41 2.78 63 2.80 61 2.81 62 2.81
46 0.082 0.082 0.156- 24 2.76 44 2.76 23 2.77 39 2.77 47 2.77 48 2.77 32 2.77 45 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.081 0.833 0.156- 32 2.76 28 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.78 54 2.81 63 2.81
48 0.832 0.082 0.156- 47 2.76 42 2.76 44 2.77 40 2.77 46 2.77 29 2.77 32 2.77 37 2.77
30 2.77 54 2.80 59 2.80 52 2.80
49 0.417 0.415 0.233- 66 2.65 65 2.73 33 2.75 42 2.76 60 2.77 52 2.77 43 2.77 62 2.78
50 2.79 53 2.80 51 2.80
50 0.417 0.163 0.235- 56 2.75 61 2.76 52 2.77 57 2.78 49 2.79 39 2.79 37 2.79 51 2.80
33 2.80
51 0.164 0.415 0.238- 68 2.67 67 2.71 58 2.78 55 2.78 57 2.79 49 2.80 50 2.80 35 2.80
53 2.81 34 2.84 33 2.85
52 0.666 0.164 0.236- 54 2.76 59 2.77 56 2.77 50 2.77 49 2.77 60 2.78 48 2.80 37 2.81
42 2.82
53 0.165 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.916 0.915 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.913 0.667 0.235- 56 2.75 64 2.76 54 2.77 51 2.78 58 2.79 36 2.79 40 2.80 53 2.80
34 2.80
56 0.666 0.915 0.235- 55 2.75 50 2.75 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.166 0.163 0.236- 63 2.75 61 2.76 59 2.76 50 2.78 51 2.79 35 2.79 58 2.80 46 2.80
39 2.80
58 0.914 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.78 35 2.79 55 2.79 57 2.80 44 2.80
36 2.81
59 0.916 0.165 0.236- 58 2.76 57 2.76 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.666 0.415 0.235- 58 2.74 59 2.77 49 2.77 64 2.77 52 2.78 62 2.78 41 2.80 44 2.80
42 2.82
61 0.416 0.914 0.236- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 39 2.80
45 2.81
62 0.416 0.666 0.235- 61 2.76 64 2.76 53 2.77 63 2.77 60 2.78 49 2.78 41 2.80 45 2.81
43 2.82
63 0.166 0.915 0.235- 53 2.75 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 45 2.80 46 2.81
47 2.81
64 0.665 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.76 60 2.77 56 2.77 36 2.80 41 2.81
38 2.81
65 0.499 0.360 0.323- 69 0.98 66 1.55 67 2.41 49 2.73
66 0.412 0.520 0.316- 69 0.98 65 1.55 67 2.31 49 2.65
67 0.252 0.445 0.322- 70 0.99 68 1.57 66 2.31 65 2.41 51 2.71
68 0.089 0.541 0.320- 70 0.98 67 1.57 51 2.67
69 0.408 0.441 0.330- 65 0.98 66 0.98
70 0.163 0.444 0.316- 68 0.98 67 0.99
71 0.551 0.455 0.404-
72 0.295 0.586 0.421-
73 0.422 0.457 0.412-
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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.665056420 0.665741540 0.999924660
0.415194710 0.915608040 0.999858710
0.415185150 0.665776540 0.999896040
0.165091350 0.915790960 0.999766250
0.915184530 0.415652340 0.000117430
0.915118120 0.165774460 0.999909060
0.665240400 0.415622230 0.999842360
0.165151480 0.165799550 0.000165510
0.914987480 0.915811380 0.999765680
0.915038480 0.665686410 0.999965800
0.665134170 0.915655580 0.999832820
0.165052130 0.665757000 0.999865440
0.665266370 0.165565700 0.999880170
0.415188620 0.415578240 0.999858090
0.415135340 0.165591410 0.000076080
0.165087140 0.415590490 0.000114820
0.748606650 0.748803700 0.078468870
0.748702320 0.498936480 0.078497870
0.498671430 0.748876360 0.078536640
0.998874330 0.498782080 0.078826650
0.498562280 0.998846690 0.078496900
0.248557900 0.249229810 0.078973250
0.248712170 0.999053430 0.078433910
0.999094350 0.249319450 0.078819700
0.498684840 0.498835750 0.078289070
0.248568860 0.749057410 0.078277860
0.248560700 0.498856190 0.078482620
0.998598110 0.748766510 0.078325420
0.748763620 0.248958720 0.078461730
0.748483970 0.999062980 0.078435370
0.498239730 0.249028260 0.078478660
0.998517660 0.999334890 0.078309490
0.331027790 0.332349950 0.156742010
0.082383750 0.581668790 0.156691740
0.083065830 0.332768250 0.157681720
0.832041800 0.581875270 0.156367930
0.582242720 0.082147210 0.156161090
0.582433190 0.831891080 0.156220540
0.332262660 0.081550340 0.156404380
0.832292330 0.832320510 0.155928070
0.582539390 0.581459930 0.156229870
0.582938080 0.331223690 0.155720870
0.332277930 0.582636880 0.155712610
0.832986280 0.331543820 0.156145840
0.331917830 0.832261620 0.156080150
0.082078010 0.082479220 0.156182860
0.081479860 0.832959510 0.155635190
0.832329890 0.082130210 0.156316330
0.416793770 0.414753500 0.233383490
0.417081420 0.162791730 0.235312150
0.164010600 0.415280420 0.237655750
0.666321310 0.164320480 0.235692580
0.165346500 0.667694840 0.234382970
0.915591250 0.915351570 0.235418220
0.913498740 0.666971940 0.235123490
0.665855450 0.914820540 0.235458990
0.166024130 0.163033760 0.235716600
0.913707140 0.415110700 0.235706450
0.915803460 0.164712870 0.235615810
0.666481720 0.414726250 0.235367740
0.416102700 0.914362340 0.235549450
0.416302820 0.665562980 0.235470670
0.165891290 0.915023090 0.235313330
0.665414610 0.665049400 0.235611650
0.498523220 0.360071350 0.323187310
0.411732400 0.519564360 0.315830300
0.251642860 0.444757120 0.321879200
0.088785030 0.540973700 0.319500110
0.407668540 0.441267740 0.329889230
0.163373930 0.444464490 0.316238830
0.550860660 0.455012010 0.404239510
0.294796130 0.586092930 0.421482240
0.421946320 0.456532440 0.411581180
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66505642 0.66574154 0.99992466
0.41519471 0.91560804 0.99985871
0.41518515 0.66577654 0.99989604
0.16509135 0.91579096 0.99976625
0.91518453 0.41565234 0.00011743
0.91511812 0.16577446 0.99990906
0.66524040 0.41562223 0.99984236
0.16515148 0.16579955 0.00016551
0.91498748 0.91581138 0.99976568
0.91503848 0.66568641 0.99996580
0.66513417 0.91565558 0.99983282
0.16505213 0.66575700 0.99986544
0.66526637 0.16556570 0.99988017
0.41518862 0.41557824 0.99985809
0.41513534 0.16559141 0.00007608
0.16508714 0.41559049 0.00011482
0.74860665 0.74880370 0.07846887
0.74870232 0.49893648 0.07849787
0.49867143 0.74887636 0.07853664
0.99887433 0.49878208 0.07882665
0.49856228 0.99884669 0.07849690
0.24855790 0.24922981 0.07897325
0.24871217 0.99905343 0.07843391
0.99909435 0.24931945 0.07881970
0.49868484 0.49883575 0.07828907
0.24856886 0.74905741 0.07827786
0.24856070 0.49885619 0.07848262
0.99859811 0.74876651 0.07832542
0.74876362 0.24895872 0.07846173
0.74848397 0.99906298 0.07843537
0.49823973 0.24902826 0.07847866
0.99851766 0.99933489 0.07830949
0.33102779 0.33234995 0.15674201
0.08238375 0.58166879 0.15669174
0.08306583 0.33276825 0.15768172
0.83204180 0.58187527 0.15636793
0.58224272 0.08214721 0.15616109
0.58243319 0.83189108 0.15622054
0.33226266 0.08155034 0.15640438
0.83229233 0.83232051 0.15592807
0.58253939 0.58145993 0.15622987
0.58293808 0.33122369 0.15572087
0.33227793 0.58263688 0.15571261
0.83298628 0.33154382 0.15614584
0.33191783 0.83226162 0.15608015
0.08207801 0.08247922 0.15618286
0.08147986 0.83295951 0.15563519
0.83232989 0.08213021 0.15631633
0.41679377 0.41475350 0.23338349
0.41708142 0.16279173 0.23531215
0.16401060 0.41528042 0.23765575
0.66632131 0.16432048 0.23569258
0.16534650 0.66769484 0.23438297
0.91559125 0.91535157 0.23541822
0.91349874 0.66697194 0.23512349
0.66585545 0.91482054 0.23545899
0.16602413 0.16303376 0.23571660
0.91370714 0.41511070 0.23570645
0.91580346 0.16471287 0.23561581
0.66648172 0.41472625 0.23536774
0.41610270 0.91436234 0.23554945
0.41630282 0.66556298 0.23547067
0.16589129 0.91502309 0.23531333
0.66541461 0.66504940 0.23561165
0.49852322 0.36007135 0.32318731
0.41173240 0.51956436 0.31583030
0.25164286 0.44475712 0.32187920
0.08878503 0.54097370 0.31950011
0.40766854 0.44126774 0.32988923
0.16337393 0.44446449 0.31623883
0.55086066 0.45501201 0.40423951
0.29479613 0.58609293 0.42148224
0.42194632 0.45653244 0.41158118
position of ions in cartesian coordinates (Angst):
11.06391874 6.39214198 29.05022155
9.67884941 8.79124441 29.04830554
8.29381503 6.39247804 29.04939007
6.90699252 8.79300072 29.04561936
12.45070710 3.99090129 0.00341162
11.06478533 1.59168960 29.04976833
9.67943466 3.99061219 29.04783054
2.75011940 1.59193050 0.00480846
15.22112898 8.79319679 29.04560280
13.83513919 6.39161265 29.05141677
12.45016670 8.79170087 29.04755338
5.52050697 6.39229042 29.04850107
8.29354675 1.58968518 29.04892901
6.90689177 3.99018982 29.04828753
5.52051160 1.58993204 0.00221031
4.13410962 3.99030744 0.00333580
12.45068269 7.18966638 2.27970981
11.06661697 4.79055704 2.28055233
9.68007873 7.19036403 2.28167869
13.83939308 4.78907456 2.29010418
11.06456659 9.59046338 2.28052415
4.13732949 2.39298922 2.29436327
8.29564950 9.59244840 2.27869414
12.45894884 2.39384991 2.28990227
8.29413983 4.78958988 2.27448619
6.90822024 7.19210238 2.27416051
5.52115185 4.78978613 2.28010928
15.22210680 7.18930930 2.27554224
9.68155742 2.39038634 2.27950238
13.83662232 9.59254010 2.27873656
6.90440964 2.39105404 2.27999423
16.61022811 9.59515085 2.27507944
5.51243723 3.19107032 4.55373320
4.13783215 5.58491437 4.55227273
2.76562664 3.19508664 4.58103404
12.45036046 5.58689689 4.54286527
6.91064565 0.78873947 4.53685607
11.06892491 7.98743293 4.53858323
4.13583305 0.78300860 4.54392423
13.84146869 7.99155611 4.53008628
9.68184982 5.58290899 4.53885429
8.29909801 3.18025649 4.52406662
6.91375045 5.59420952 4.52382664
11.07313198 3.18333023 4.53641302
8.29354028 7.99099068 4.53450457
1.36721009 0.79192728 4.53748854
5.52082832 7.99769150 4.52157741
9.68324281 0.78857624 4.54136617
6.92011600 3.98227105 6.78035292
5.52656771 1.56305081 6.83638514
4.12045527 3.98733029 6.90447237
8.29833995 1.57772916 6.84743755
5.53451294 6.41089666 6.80939023
15.22527399 8.78878190 6.83946673
13.82519452 6.40395571 6.83090412
12.45353445 8.78368320 6.84065120
2.74446237 1.56537467 6.84813539
12.43132487 3.98570072 6.84784051
11.06649875 1.58149670 6.84520720
9.68823023 3.98200941 6.83800017
9.68201073 8.77928377 6.84327928
8.30502266 6.39042753 6.84099053
6.91160472 8.78562799 6.83641943
11.06405312 6.38549637 6.84508634
7.52311447 3.45723836 9.38937035
7.44501484 4.98861639 9.17563148
5.25542797 4.27035191 9.35136660
3.98321131 5.19417896 9.28224831
6.96592585 4.23684850 9.58407728
4.27517701 4.26754221 9.18750026
8.62967321 4.36881462 11.74413213
6.51735193 5.62739291 12.24507500
7.20884127 4.38341308 11.95742534
--------------------------------------------------------------------------------------------------------
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 4716 (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 : 9008
total energy-change (2. order) : 0.4218498E+04 (-0.2538475E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14402.813638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122382
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400577.35810295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79863192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00001028
eigenvalues EBANDS = 2458.88170631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4218.49849899 eV
energy without entropy = 4218.49850927 energy(sigma->0) = 4218.49850242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4324228E+04 (-0.3925178E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14402.813638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122382
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400577.35810295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79863192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00423055
eigenvalues EBANDS = -1865.35073851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.72970500 eV
energy without entropy = -105.73393555 energy(sigma->0) = -105.73111519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3212569E+03 (-0.3006264E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14402.813638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122382
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400577.35810295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79863192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01417767
eigenvalues EBANDS = -2186.61756277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.98658214 eV
energy without entropy = -427.00075981 energy(sigma->0) = -426.99130803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8516207E+01 (-0.8411356E+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 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14402.813638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122382
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400577.35810295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79863192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01464134
eigenvalues EBANDS = -2195.13423368
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.50278938 eV
energy without entropy = -435.51743072 energy(sigma->0) = -435.50766983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2909339E+00 (-0.2902111E+00)
number of electron 674.0000006 magnetization 69.8781919
augmentation part 188.3631854 magnetization 53.6238910
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000147 electrons x Angstroem
Tr[quadrupol] -14402.813638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010979 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10023E+02 rms(broyden)= 0.10023E+02
rms(prec ) = 0.10098E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64122382
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400577.35810295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.79863192
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01458316
eigenvalues EBANDS = -2195.42510941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.79372329 eV
energy without entropy = -435.80830645 energy(sigma->0) = -435.79858434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4603058E+02 (-0.1081312E+02)
number of electron 674.0000007 magnetization 67.1052823
augmentation part 199.4941876 magnetization 51.1810715
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.894131 electrons x Angstroem
Tr[quadrupol] -14390.070565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023389 eV
added-field ion interaction 45.290987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72887E+01 rms(broyden)= 0.72880E+01
rms(prec ) = 0.78339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.91980009
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399719.55013919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.56162270
PAW double counting = 52133.36171165 -50425.39683842
entropy T*S EENTRO = 0.00909562
eigenvalues EBANDS = -2967.35152075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.76314183 eV
energy without entropy = -389.77223745 energy(sigma->0) = -389.76617370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.4372702E+03 (-0.4657174E+02)
number of electron 674.0000006 magnetization 65.5705932
augmentation part 180.8790433 magnetization 45.5342250
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.742923 electrons x Angstroem
Tr[quadrupol] -14389.375725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.330163 eV
added-field ion interaction -482.382611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15261E+02 rms(broyden)= 0.15261E+02
rms(prec ) = 0.20582E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
1.0588 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 869.93942850
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400573.83050329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.08774991
PAW double counting = 56026.48120139 -54351.12710857
entropy T*S EENTRO = 0.00771638
eigenvalues EBANDS = -1982.27493540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -827.03332461 eV
energy without entropy = -827.04104099 energy(sigma->0) = -827.03589673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10007
total energy-change (2. order) : 0.3296439E+03 (-0.1178480E+02)
number of electron 674.0000006 magnetization 62.7311767
augmentation part 195.6789019 magnetization 50.4939922
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.371888 electrons x Angstroem
Tr[quadrupol] -14404.600573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164587 eV
added-field ion interaction 127.221595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91767E+01 rms(broyden)= 0.91763E+01
rms(prec ) = 0.10316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6258
1.3935 0.3272 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1480.70921006
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400284.75062989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.74279419
PAW double counting = 57990.71732390 -56340.01933115
entropy T*S EENTRO = -0.00861474
eigenvalues EBANDS = -2527.46333870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.38945987 eV
energy without entropy = -497.38084513 energy(sigma->0) = -497.38658829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10156
total energy-change (2. order) : 0.7946505E+02 (-0.6694861E+01)
number of electron 674.0000007 magnetization 60.1205117
augmentation part 200.2545407 magnetization 49.6162217
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.267170 electrons x Angstroem
Tr[quadrupol] -14379.560665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002088 eV
added-field ion interaction -15.127385 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57830E+01 rms(broyden)= 0.57828E+01
rms(prec ) = 0.77234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7098
1.6841 0.6647 0.3705 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.52272871
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399654.66921951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14107117
PAW double counting = 60766.93596004 -59146.23863089
entropy T*S EENTRO = -0.02239169
eigenvalues EBANDS = -2910.27705873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92441444 eV
energy without entropy = -417.90202275 energy(sigma->0) = -417.91695054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10347
total energy-change (2. order) : 0.2545126E+02 (-0.4182543E+01)
number of electron 674.0000007 magnetization 58.3853152
augmentation part 199.8216119 magnetization 43.6542784
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.558511 electrons x Angstroem
Tr[quadrupol] -14409.688018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.191506 eV
added-field ion interaction -114.330575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43570E+01 rms(broyden)= 0.43567E+01
rms(prec ) = 0.62639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6897
1.8122 0.5813 0.5813 0.3506 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1239.13012143
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400359.74524877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.64508108
PAW double counting = 61254.41119928 -59626.47861042
entropy T*S EENTRO = -0.03047373
eigenvalues EBANDS = -2090.08834655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.47315123 eV
energy without entropy = -392.44267749 energy(sigma->0) = -392.46299331
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) : 0.7498368E+01 (-0.2350672E+01)
number of electron 674.0000006 magnetization 56.7316518
augmentation part 199.4257704 magnetization 40.3625362
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -1.062486 electrons x Angstroem
Tr[quadrupol] -14424.415384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033026 eV
added-field ion interaction -37.968432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43665E+01 rms(broyden)= 0.43663E+01
rms(prec ) = 0.54484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
2.0872 0.6795 0.4322 0.4322 0.1242 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.65074469
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400601.48061140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.00228083
PAW double counting = 61745.68413302 -60119.38930453
entropy T*S EENTRO = -0.01574607
eigenvalues EBANDS = -1917.10940630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.97478330 eV
energy without entropy = -384.95903722 energy(sigma->0) = -384.96953460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9997
total energy-change (2. order) : 0.1037076E+02 (-0.7588176E+00)
number of electron 674.0000007 magnetization 55.6860916
augmentation part 200.4834537 magnetization 39.3641440
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.267213 electrons x Angstroem
Tr[quadrupol] -14415.609936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002089 eV
added-field ion interaction -12.738058 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28297E+01 rms(broyden)= 0.28288E+01
rms(prec ) = 0.35715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
2.0603 0.5563 0.5563 0.4573 0.4573 0.1238 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.91205547
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400398.41343501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08816343
PAW double counting = 62479.28068585 -60861.85559370
entropy T*S EENTRO = 0.00846193
eigenvalues EBANDS = -2124.30748462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.60402018 eV
energy without entropy = -374.61248212 energy(sigma->0) = -374.60684083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10165
total energy-change (2. order) : 0.9158334E-01 (-0.3477072E+00)
number of electron 674.0000007 magnetization 55.0079890
augmentation part 200.8493278 magnetization 39.0486122
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.135703 electrons x Angstroem
Tr[quadrupol] -14409.300793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000539 eV
added-field ion interaction 6.064086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22459E+01 rms(broyden)= 0.22458E+01
rms(prec ) = 0.28348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6050
2.0706 0.5534 0.5534 0.1239 0.5114 0.3936 0.3936 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.71574946
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400248.45566872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.35778979
PAW double counting = 62382.69488912 -60765.05665789
entropy T*S EENTRO = -0.00312161
eigenvalues EBANDS = -2291.44854347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.51243685 eV
energy without entropy = -374.50931524 energy(sigma->0) = -374.51139631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) : 0.7031736E+00 (-0.1389002E+00)
number of electron 674.0000007 magnetization 53.4626913
augmentation part 200.9083665 magnetization 37.6507971
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.238408 electrons x Angstroem
Tr[quadrupol] -14405.059949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001663 eV
added-field ion interaction 8.519637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14379E+01 rms(broyden)= 0.14379E+01
rms(prec ) = 0.16580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
2.1099 0.7964 0.7964 0.5313 0.4510 0.4510 0.1239 0.2593 0.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.17017623
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400168.51347105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60764165
PAW double counting = 62384.92265663 -60767.39152531
entropy T*S EENTRO = -0.01637438
eigenvalues EBANDS = -2371.27149348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.80926326 eV
energy without entropy = -373.79288888 energy(sigma->0) = -373.80380513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10442
total energy-change (2. order) :-0.4530390E+01 (-0.1395390E+00)
number of electron 674.0000007 magnetization 51.3763411
augmentation part 201.1030116 magnetization 35.6012367
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.468176 electrons x Angstroem
Tr[quadrupol] -14397.995343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006412 eV
added-field ion interaction 15.333624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12850E+01 rms(broyden)= 0.12849E+01
rms(prec ) = 0.14394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
2.0777 0.9775 0.9775 0.5437 0.5437 0.3666 0.3666 0.1239 0.2431 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.97941401
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400032.75741460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.80440752
PAW double counting = 62464.54894914 -60847.84399247
entropy T*S EENTRO = -0.00966195
eigenvalues EBANDS = -2513.74448109
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.33965299 eV
energy without entropy = -378.32999104 energy(sigma->0) = -378.33643234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.5312481E+01 (-0.1425858E+00)
number of electron 674.0000007 magnetization 48.3448293
augmentation part 200.9962913 magnetization 33.1136980
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.750403 electrons x Angstroem
Tr[quadrupol] -14395.912260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016474 eV
added-field ion interaction 44.727417 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12374E+01 rms(broyden)= 0.12374E+01
rms(prec ) = 0.14481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
1.8313 1.2509 1.2509 0.6603 0.6603 0.4101 0.4101 0.1239 0.3161 0.2671
0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.36314510
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399988.13871062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.58365414
PAW double counting = 62442.34910132 -60824.04273938
entropy T*S EENTRO = -0.01268101
eigenvalues EBANDS = -2591.43702989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.65213388 eV
energy without entropy = -383.63945287 energy(sigma->0) = -383.64790688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.6067585E+01 (-0.2409629E+00)
number of electron 674.0000007 magnetization 46.4407072
augmentation part 200.5711984 magnetization 31.8882482
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.942416 electrons x Angstroem
Tr[quadrupol] -14395.786501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025983 eV
added-field ion interaction 64.607757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94212E+00 rms(broyden)= 0.94208E+00
rms(prec ) = 0.99655E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6748
1.8412 1.8412 0.9065 0.6645 0.6645 0.6381 0.3684 0.3684 0.1239 0.2642
0.2280 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.23397632
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399991.95075590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.82234719
PAW double counting = 62351.83181408 -60730.39277904
entropy T*S EENTRO = -0.00608967
eigenvalues EBANDS = -2612.94135855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.71971910 eV
energy without entropy = -389.71362943 energy(sigma->0) = -389.71768921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) :-0.2369038E+01 (-0.6033162E-01)
number of electron 674.0000007 magnetization 44.6581668
augmentation part 200.5003776 magnetization 30.4944783
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 1.069063 electrons x Angstroem
Tr[quadrupol] -14395.304540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033436 eV
added-field ion interaction 79.669480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65071E+00 rms(broyden)= 0.65069E+00
rms(prec ) = 0.66653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
1.9237 1.9237 0.8145 0.8145 0.6560 0.6560 0.4117 0.4117 0.3896 0.1239
0.2522 0.2462 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.28824677
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399978.34840807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.11732976
PAW double counting = 62350.00515968 -60728.07495678
entropy T*S EENTRO = -0.01087476
eigenvalues EBANDS = -2642.74838051
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.08875744 eV
energy without entropy = -392.07788268 energy(sigma->0) = -392.08513252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.2342161E+01 (-0.3844925E-01)
number of electron 674.0000007 magnetization 42.1335835
augmentation part 200.5327671 magnetization 28.5232899
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.145286 electrons x Angstroem
Tr[quadrupol] -14393.880911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038374 eV
added-field ion interaction 81.932744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65796E+00 rms(broyden)= 0.65796E+00
rms(prec ) = 0.70877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.1119 2.1119 0.8580 0.8580 0.6865 0.6865 0.6579 0.4004 0.4004 0.1239
0.3140 0.2588 0.2364 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.54657251
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399952.54171532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.31436352
PAW double counting = 62366.47339707 -60745.02236052
entropy T*S EENTRO = -0.01355158
eigenvalues EBANDS = -2670.87075039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.43091824 eV
energy without entropy = -394.41736667 energy(sigma->0) = -394.42640105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11358
total energy-change (2. order) :-0.2762392E+01 (-0.6556371E-01)
number of electron 674.0000007 magnetization 38.9526990
augmentation part 200.5154858 magnetization 26.2384430
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.169978 electrons x Angstroem
Tr[quadrupol] -14393.085809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040046 eV
added-field ion interaction 80.208371 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68548E+00 rms(broyden)= 0.68546E+00
rms(prec ) = 0.76596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7309
2.3071 2.3071 1.0576 1.0576 0.6540 0.6540 0.6871 0.3890 0.3890 0.3794
0.1239 0.2869 0.2541 0.2280 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1433.82052698
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399941.62559943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.31905396
PAW double counting = 62333.36818824 -60711.94536225
entropy T*S EENTRO = -0.01453330
eigenvalues EBANDS = -2680.79871067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.19331000 eV
energy without entropy = -397.17877670 energy(sigma->0) = -397.18846557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11964
total energy-change (2. order) :-0.3080161E+01 (-0.9127515E-01)
number of electron 674.0000007 magnetization 34.3169983
augmentation part 200.4294898 magnetization 22.7880689
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.145583 electrons x Angstroem
Tr[quadrupol] -14392.600929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038394 eV
added-field ion interaction 61.445959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64234E+00 rms(broyden)= 0.64233E+00
rms(prec ) = 0.71121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
2.6033 2.6033 1.2193 1.2193 0.6452 0.6452 0.6179 0.6179 0.3914 0.3914
0.1239 0.3387 0.2547 0.2371 0.1891 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.05976760
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399947.64581598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.12870271
PAW double counting = 62265.84531025 -60644.00532872
entropy T*S EENTRO = -0.01538919
eigenvalues EBANDS = -2657.32384377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.27347063 eV
energy without entropy = -400.25808144 energy(sigma->0) = -400.26834090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12614
total energy-change (2. order) :-0.3914536E+01 (-0.1536288E+00)
number of electron 674.0000007 magnetization 28.5403695
augmentation part 200.2815023 magnetization 18.6266177
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.039852 electrons x Angstroem
Tr[quadrupol] -14393.221792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031634 eV
added-field ion interaction 52.672292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53108E+00 rms(broyden)= 0.53107E+00
rms(prec ) = 0.58404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
4.2363 2.3327 1.3177 1.3177 0.6524 0.6524 0.6956 0.6956 0.4485 0.3946
0.3946 0.1239 0.3027 0.2569 0.2380 0.1891 0.1991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.29286026
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399966.52469020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.32529710
PAW double counting = 62158.49661967 -60535.89569642
entropy T*S EENTRO = -0.01596970
eigenvalues EBANDS = -2631.54955432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.18800713 eV
energy without entropy = -404.17203743 energy(sigma->0) = -404.18268390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13005
total energy-change (2. order) :-0.4361041E+01 (-0.1860139E+00)
number of electron 674.0000007 magnetization 24.9659201
augmentation part 200.0914638 magnetization 17.2919437
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.827945 electrons x Angstroem
Tr[quadrupol] -14394.409365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020054 eV
added-field ion interaction 39.468126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62133E+00 rms(broyden)= 0.62132E+00
rms(prec ) = 0.73277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
4.9261 2.3917 1.3693 1.3693 0.6608 0.6608 0.6866 0.6866 0.5299 0.3934
0.3934 0.1239 0.2913 0.2913 0.2474 0.2347 0.1891 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.10027392
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399994.00827187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.14355735
PAW double counting = 62044.35863196 -60421.15443949
entropy T*S EENTRO = -0.02483843
eigenvalues EBANDS = -2592.64708829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54904838 eV
energy without entropy = -408.52420995 energy(sigma->0) = -408.54076890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11946
total energy-change (2. order) :-0.1759901E+01 (-0.6929743E-01)
number of electron 674.0000007 magnetization 24.2802050
augmentation part 199.9773425 magnetization 18.2889052
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.712899 electrons x Angstroem
Tr[quadrupol] -14397.405249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014868 eV
added-field ion interaction 59.508231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59222E+00 rms(broyden)= 0.59222E+00
rms(prec ) = 0.68029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
4.8792 2.3638 1.3546 1.3546 0.6587 0.6587 0.6977 0.6977 0.5348 0.3932
0.3932 0.1239 0.3074 0.2803 0.2502 0.2357 0.1891 0.1951 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.14556527
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400026.52745994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.83005194
PAW double counting = 61966.75563902 -60343.22529697
entropy T*S EENTRO = -0.02408189
eigenvalues EBANDS = -2580.94649364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30894974 eV
energy without entropy = -410.28486785 energy(sigma->0) = -410.30092244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.3934834E+00 (-0.4676114E-02)
number of electron 674.0000007 magnetization 25.1526777
augmentation part 199.9586526 magnetization 19.4974019
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.704279 electrons x Angstroem
Tr[quadrupol] -14398.510899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014511 eV
added-field ion interaction 71.396602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55659E+00 rms(broyden)= 0.55659E+00
rms(prec ) = 0.62649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8298
4.8968 2.3299 1.3324 1.3324 0.7976 0.6593 0.6593 0.7155 0.7155 0.5800
0.3924 0.3924 0.1239 0.3077 0.3077 0.2528 0.2363 0.1890 0.1939 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.03429331
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400034.79513952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.47702086
PAW double counting = 61950.24533503 -60326.66320376
entropy T*S EENTRO = -0.02496036
eigenvalues EBANDS = -2584.65890521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.70243319 eV
energy without entropy = -410.67747282 energy(sigma->0) = -410.69411306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.2929811E+00 (-0.2550230E-02)
number of electron 674.0000007 magnetization 27.5673735
augmentation part 199.9739330 magnetization 21.4245865
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.786818 electrons x Angstroem
Tr[quadrupol] -14398.403504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018112 eV
added-field ion interaction 86.806808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52868E+00 rms(broyden)= 0.52868E+00
rms(prec ) = 0.58248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8639
4.8919 1.9940 2.3015 1.3086 1.3086 0.6606 0.6606 0.7518 0.7518 0.6096
0.3935 0.3935 0.1239 0.3344 0.3344 0.2536 0.2536 0.2395 0.2011 0.1892
0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1440.44089846
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400025.86533741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69339921
PAW double counting = 61969.37504181 -60345.81521195
entropy T*S EENTRO = -0.02701418
eigenvalues EBANDS = -2608.89435448
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.40945207 eV
energy without entropy = -410.38243790 energy(sigma->0) = -410.40044735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12113
total energy-change (2. order) : 0.8007972E+00 (-0.1451813E-01)
number of electron 674.0000007 magnetization 30.9936152
augmentation part 200.0020054 magnetization 23.4602324
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.941621 electrons x Angstroem
Tr[quadrupol] -14397.754144
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025939 eV
added-field ion interaction 109.504476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46463E+00 rms(broyden)= 0.46462E+00
rms(prec ) = 0.49644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9610
5.0675 4.0731 2.2618 1.3082 1.3082 0.8508 0.8508 0.6589 0.6589 0.6040
0.6040 0.3923 0.3923 0.3741 0.1239 0.3083 0.2603 0.2496 0.2376 0.1891
0.1962 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1463.13073890
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400004.10761640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.42321272
PAW double counting = 62010.33370470 -60386.74519712
entropy T*S EENTRO = -0.02350579
eigenvalues EBANDS = -2653.30311838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60865492 eV
energy without entropy = -409.58514912 energy(sigma->0) = -409.60081965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12194
total energy-change (2. order) :-0.7981031E-01 (-0.1168491E-01)
number of electron 674.0000007 magnetization 34.2948925
augmentation part 200.0264686 magnetization 25.1721014
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.966825 electrons x Angstroem
Tr[quadrupol] -14394.355296
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027347 eV
added-field ion interaction 77.819760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61469E+00 rms(broyden)= 0.61468E+00
rms(prec ) = 0.72161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0158
5.7632 5.0811 2.3155 1.3305 1.3305 0.8777 0.8777 0.6557 0.6557 0.6129
0.6129 0.3922 0.3922 0.4435 0.1239 0.3060 0.3060 0.2535 0.2387 0.2387
0.1891 0.1961 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.44461560
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399977.27334200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69536924
PAW double counting = 62050.96645770 -60427.55987796
entropy T*S EENTRO = -0.01260886
eigenvalues EBANDS = -2648.63220542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68846523 eV
energy without entropy = -409.67585636 energy(sigma->0) = -409.68426227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11295
total energy-change (2. order) : 0.1054298E+01 (-0.7282422E-02)
number of electron 674.0000007 magnetization 26.4018355
augmentation part 200.0414346 magnetization 16.3236948
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.031045 electrons x Angstroem
Tr[quadrupol] -14392.226466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031100 eV
added-field ion interaction 64.531255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68296E+00 rms(broyden)= 0.68296E+00
rms(prec ) = 0.77947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9494
6.5248 2.2432 1.7887 1.7887 1.3925 1.3925 0.8790 0.8790 0.6560 0.6560
0.6567 0.5694 0.5120 0.3917 0.3917 0.1239 0.3222 0.3222 0.2554 0.2465
0.2372 0.1891 0.1961 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.15235680
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399957.72260103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.97475444
PAW double counting = 62073.93158416 -60450.54668356
entropy T*S EENTRO = -0.00858472
eigenvalues EBANDS = -2655.09812012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.63416757 eV
energy without entropy = -408.62558285 energy(sigma->0) = -408.63130599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14463
total energy-change (2. order) :-0.2130828E+01 (-0.6187841E-01)
number of electron 674.0000007 magnetization 18.5597854
augmentation part 199.9766087 magnetization 11.4349868
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.733227 electrons x Angstroem
Tr[quadrupol] -14397.020127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015728 eV
added-field ion interaction 67.768178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71110E+00 rms(broyden)= 0.71109E+00
rms(prec ) = 0.83950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0758
9.2773 2.1609 2.1609 2.2737 1.4733 1.4733 0.9394 0.9394 0.6542 0.6542
0.6868 0.5533 0.5533 0.3909 0.3909 0.1239 0.3248 0.3248 0.2571 0.2449
0.2449 0.2355 0.1891 0.1961 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.40465148
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400019.15863073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.82205836
PAW double counting = 61993.11091085 -60369.75580531
entropy T*S EENTRO = -0.02507667
eigenvalues EBANDS = -2596.84623039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.76499594 eV
energy without entropy = -410.73991927 energy(sigma->0) = -410.75663705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15118
total energy-change (2. order) :-0.1593085E+01 (-0.8619157E-01)
number of electron 674.0000007 magnetization 9.2987832
augmentation part 199.8920725 magnetization 5.6303566
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.346777 electrons x Angstroem
Tr[quadrupol] -14401.565153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003518 eV
added-field ion interaction 35.154631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68995E+00 rms(broyden)= 0.68993E+00
rms(prec ) = 0.75904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
12.2986 2.4741 2.4741 2.2851 1.4907 1.4907 0.9693 0.9693 0.6540 0.6540
0.6083 0.6083 0.5676 0.3912 0.3912 0.1239 0.3539 0.3539 0.3124 0.2560
0.2473 0.2373 0.1718 0.1962 0.1890 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.80331507
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400098.95199160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.35376722
PAW double counting = 61890.10608325 -60266.72241180
entropy T*S EENTRO = -0.01216158
eigenvalues EBANDS = -2484.61780752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.35808049 eV
energy without entropy = -412.34591891 energy(sigma->0) = -412.35402663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14942
total energy-change (2. order) :-0.2113581E+01 (-0.5966701E-01)
number of electron 674.0000007 magnetization 3.5720326
augmentation part 199.8381636 magnetization 2.1317309
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.220024 electrons x Angstroem
Tr[quadrupol] -14406.696355
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001416 eV
added-field ion interaction -13.114432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43009E+00 rms(broyden)= 0.43006E+00
rms(prec ) = 0.45890E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2240
14.0409 2.5134 2.5134 2.2353 1.4940 1.4940 0.9544 0.9544 0.6540 0.6540
0.6563 0.6563 0.5309 0.3922 0.3922 0.1239 0.3686 0.3686 0.3141 0.2694
0.2536 0.2417 0.2374 0.1891 0.1961 0.1712 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.53635360
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400189.11161093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38398749
PAW double counting = 61793.34475019 -60169.82052541
entropy T*S EENTRO = 0.01632428
eigenvalues EBANDS = -2346.50406758
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47166189 eV
energy without entropy = -414.48798617 energy(sigma->0) = -414.47710332
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12819
total energy-change (2. order) :-0.9520023E+00 (-0.1631473E-01)
number of electron 674.0000007 magnetization 3.6260194
augmentation part 199.8488205 magnetization 3.1008144
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.417262 electrons x Angstroem
Tr[quadrupol] -14410.019393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005094 eV
added-field ion interaction -32.340455 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35864E+00 rms(broyden)= 0.35863E+00
rms(prec ) = 0.37727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
14.3029 2.4793 2.4793 2.1851 1.5298 1.5298 0.9340 0.9340 0.6537 0.6537
0.6507 0.6507 0.5699 0.4083 0.4083 0.3912 0.3912 0.1239 0.3566 0.3150
0.3150 0.2556 0.2468 0.2373 0.1891 0.1962 0.1717 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.30665413
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400237.76036145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.47014559
PAW double counting = 61776.02107014 -60152.74153389
entropy T*S EENTRO = 0.00693892
eigenvalues EBANDS = -2278.40970412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42366421 eV
energy without entropy = -415.43060313 energy(sigma->0) = -415.42597718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10425
total energy-change (2. order) :-0.1464227E+00 (-0.1337856E-02)
number of electron 674.0000007 magnetization 4.5721120
augmentation part 199.8620700 magnetization 4.0957790
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.395793 electrons x Angstroem
Tr[quadrupol] -14409.952063
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004583 eV
added-field ion interaction -34.219221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33249E+00 rms(broyden)= 0.33249E+00
rms(prec ) = 0.35866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2544
15.4296 2.5924 2.5924 2.0359 1.6799 1.6799 0.9230 0.9230 0.8745 0.8745
0.6543 0.6543 0.5786 0.5786 0.5952 0.3914 0.3914 0.4110 0.1239 0.3419
0.3117 0.2703 0.2536 0.2468 0.2371 0.1891 0.1962 0.1716 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.42839806
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400236.03226611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29599268
PAW double counting = 61799.11549218 -60176.10890651
entropy T*S EENTRO = 0.00593196
eigenvalues EBANDS = -2277.95785562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57008688 eV
energy without entropy = -415.57601884 energy(sigma->0) = -415.57206420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11745
total energy-change (2. order) :-0.4448896E+00 (-0.4695522E-02)
number of electron 674.0000007 magnetization 3.8195408
augmentation part 199.9085327 magnetization 3.2044363
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.392827 electrons x Angstroem
Tr[quadrupol] -14409.678609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004515 eV
added-field ion interaction -35.134782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28823E+00 rms(broyden)= 0.28822E+00
rms(prec ) = 0.31477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3036
17.2433 2.6041 2.6041 1.9724 1.9724 1.6589 1.1125 1.1125 0.8645 0.8645
0.6540 0.6540 0.5769 0.5769 0.5316 0.5316 0.3913 0.3913 0.1239 0.3487
0.3066 0.3066 0.2547 0.2480 0.2364 0.2315 0.1891 0.1962 0.1717 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.51290547
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400223.51658437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.72418944
PAW double counting = 61848.85829421 -60226.49369080
entropy T*S EENTRO = 0.00644893
eigenvalues EBANDS = -2288.78966582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.01497647 eV
energy without entropy = -416.02142540 energy(sigma->0) = -416.01712612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11905
total energy-change (2. order) :-0.3838050E+00 (-0.4594646E-02)
number of electron 674.0000007 magnetization 2.8420970
augmentation part 199.9685274 magnetization 2.3610584
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.463164 electrons x Angstroem
Tr[quadrupol] -14410.286392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006276 eV
added-field ion interaction -41.425793 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25238E+00 rms(broyden)= 0.25237E+00
rms(prec ) = 0.27980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
18.3265 2.5411 2.5411 2.1119 2.1119 1.5220 1.1879 1.1879 0.8674 0.8674
0.6539 0.6539 0.6094 0.6094 0.5186 0.5186 0.3911 0.3911 0.1239 0.3561
0.3561 0.3123 0.2685 0.2552 0.2460 0.2374 0.1962 0.1716 0.1891 0.1770
0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.22013324
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400220.67578428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16603835
PAW double counting = 61881.13858151 -60259.40933121
entropy T*S EENTRO = 0.00450532
eigenvalues EBANDS = -2284.52605087
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39878147 eV
energy without entropy = -416.40328680 energy(sigma->0) = -416.40028325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10749
total energy-change (2. order) :-0.1412392E+00 (-0.1728590E-02)
number of electron 674.0000007 magnetization 2.0942743
augmentation part 199.9980891 magnetization 1.8035857
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.501471 electrons x Angstroem
Tr[quadrupol] -14410.742230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007357 eV
added-field ion interaction -44.852029 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19521E+00 rms(broyden)= 0.19521E+00
rms(prec ) = 0.22567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
19.9596 2.4274 2.4274 2.2255 2.2255 1.4632 1.3370 1.3370 0.9110 0.9110
0.6546 0.6546 0.6695 0.6695 0.5812 0.5093 0.5093 0.3908 0.3908 0.3620
0.1239 0.3085 0.3085 0.2562 0.2372 0.2511 0.2453 0.1962 0.1891 0.1770
0.1715 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1308.79281610
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400219.29568222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90886110
PAW double counting = 61887.76405847 -60266.29181875
entropy T*S EENTRO = 0.00428205
eigenvalues EBANDS = -2282.10566393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.54002072 eV
energy without entropy = -416.54430277 energy(sigma->0) = -416.54144807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10562
total energy-change (2. order) :-0.1847937E+00 (-0.1362774E-02)
number of electron 674.0000007 magnetization 1.7622636
augmentation part 200.0393663 magnetization 1.6170060
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.500431 electrons x Angstroem
Tr[quadrupol] -14410.831388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007327 eV
added-field ion interaction -43.265887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18422E+00 rms(broyden)= 0.18422E+00
rms(prec ) = 0.22399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
21.0193 2.3569 2.3569 2.2817 2.2817 1.5566 1.4364 1.4364 0.9376 0.9376
0.6553 0.6553 0.7071 0.7071 0.6011 0.5582 0.5582 0.3912 0.3912 0.4020
0.1239 0.3386 0.3068 0.3068 0.2557 0.2474 0.2377 0.2413 0.1891 0.1962
0.1716 0.1770 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.37898891
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400206.75339868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.59252425
PAW double counting = 61890.38107076 -60269.10113831
entropy T*S EENTRO = 0.00388024
eigenvalues EBANDS = -2295.90986806
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72481443 eV
energy without entropy = -416.72869467 energy(sigma->0) = -416.72610784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10961
total energy-change (2. order) :-0.8817697E-01 (-0.1389178E-02)
number of electron 674.0000007 magnetization 1.7325999
augmentation part 200.0836600 magnetization 1.6496239
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.455387 electrons x Angstroem
Tr[quadrupol] -14410.304903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006067 eV
added-field ion interaction -38.012783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16747E+00 rms(broyden)= 0.16746E+00
rms(prec ) = 0.20865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
21.1986 2.3199 2.3199 2.3850 2.3850 1.7439 1.4110 1.4110 0.9834 0.9834
0.7886 0.7886 0.6550 0.6550 0.5805 0.5805 0.5253 0.5253 0.3912 0.3912
0.1239 0.3447 0.3309 0.3152 0.2828 0.2555 0.2460 0.2375 0.2416 0.1891
0.1962 0.1716 0.1771 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.63335253
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400182.42797765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35941805
PAW double counting = 61891.62594193 -60270.46283704
entropy T*S EENTRO = 0.00241489
eigenvalues EBANDS = -2325.22643057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81299140 eV
energy without entropy = -416.81540628 energy(sigma->0) = -416.81379636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) :-0.5360659E-01 (-0.8496353E-03)
number of electron 674.0000007 magnetization 1.8467925
augmentation part 200.1016206 magnetization 1.7526322
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.396746 electrons x Angstroem
Tr[quadrupol] -14409.552105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004605 eV
added-field ion interaction -31.934113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14299E+00 rms(broyden)= 0.14299E+00
rms(prec ) = 0.17708E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
21.2746 2.5013 2.5013 2.3017 2.3017 1.9721 1.3523 1.3523 1.0689 1.0689
0.8387 0.8387 0.6545 0.6545 0.5840 0.5840 0.5311 0.5311 0.3910 0.3910
0.3796 0.3608 0.1239 0.3072 0.3006 0.2641 0.2542 0.2471 0.2373 0.2373
0.1891 0.1962 0.1770 0.1716 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.71348467
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400158.87527989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21694805
PAW double counting = 61893.08010650 -60271.91464524
entropy T*S EENTRO = 0.00322900
eigenvalues EBANDS = -2354.77356755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.86659798 eV
energy without entropy = -416.86982699 energy(sigma->0) = -416.86767432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.1058250E+00 (-0.8022077E-03)
number of electron 674.0000007 magnetization 1.9368754
augmentation part 200.1196814 magnetization 1.7904758
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.322076 electrons x Angstroem
Tr[quadrupol] -14408.838363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003035 eV
added-field ion interaction -18.236219 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11720E+00 rms(broyden)= 0.11720E+00
rms(prec ) = 0.14076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3437
21.4025 2.6143 2.6143 2.2946 2.2946 2.2276 1.2808 1.2808 1.1679 1.1679
0.8624 0.8624 0.6544 0.6544 0.5866 0.5866 0.5244 0.5244 0.5137 0.3910
0.3910 0.1239 0.3606 0.3160 0.3160 0.2948 0.2554 0.2471 0.2379 0.2400
0.1962 0.1891 0.1717 0.1770 0.1841 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.41294830
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400131.96358555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02529020
PAW double counting = 61895.44407108 -60274.26063232
entropy T*S EENTRO = 0.00187751
eigenvalues EBANDS = -2395.31551865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97242296 eV
energy without entropy = -416.97430047 energy(sigma->0) = -416.97304880
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11159
total energy-change (2. order) :-0.1174936E+00 (-0.6699574E-03)
number of electron 674.0000007 magnetization 2.0043529
augmentation part 200.1367705 magnetization 1.8117841
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.245076 electrons x Angstroem
Tr[quadrupol] -14407.694660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001757 eV
added-field ion interaction -15.338861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90119E-01 rms(broyden)= 0.90117E-01
rms(prec ) = 0.10357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
21.6042 2.7124 2.7124 2.5358 2.2938 2.2938 1.3275 1.3275 1.1838 1.1838
0.8628 0.8628 0.6546 0.6546 0.6152 0.6152 0.5677 0.5677 0.5777 0.3911
0.3911 0.3907 0.1239 0.3471 0.3078 0.3078 0.2708 0.2556 0.2460 0.2377
0.2405 0.1891 0.1962 0.1770 0.1716 0.1659 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.31158390
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400104.95702444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82414802
PAW double counting = 61898.53323178 -60277.34664574
entropy T*S EENTRO = 0.00249889
eigenvalues EBANDS = -2425.14083548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08991661 eV
energy without entropy = -417.09241549 energy(sigma->0) = -417.09074957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11447
total energy-change (2. order) :-0.1443627E+00 (-0.7108064E-03)
number of electron 674.0000007 magnetization 1.8976737
augmentation part 200.1588521 magnetization 1.6512498
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.144623 electrons x Angstroem
Tr[quadrupol] -14406.371570
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000612 eV
added-field ion interaction -7.757181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72365E-01 rms(broyden)= 0.72363E-01
rms(prec ) = 0.78451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3397
21.7032 2.8855 2.8855 2.4689 2.2942 2.2942 1.4602 1.4602 1.1523 1.1523
0.8491 0.8491 0.6548 0.6548 0.7006 0.7006 0.5831 0.5831 0.5249 0.5249
0.3911 0.3911 0.1239 0.3595 0.3362 0.3093 0.3043 0.2666 0.2550 0.2469
0.2384 0.2384 0.1962 0.1891 0.1770 0.1716 0.1670 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89440924
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400072.73124654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58322081
PAW double counting = 61903.73190543 -60282.56920959
entropy T*S EENTRO = 0.00232208
eigenvalues EBANDS = -2464.82880722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23427932 eV
energy without entropy = -417.23660140 energy(sigma->0) = -417.23505334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10773
total energy-change (2. order) :-0.8209760E-01 (-0.3198460E-03)
number of electron 674.0000007 magnetization 1.6264505
augmentation part 200.1709686 magnetization 1.3664582
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.083748 electrons x Angstroem
Tr[quadrupol] -14405.432134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction -4.242129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59298E-01 rms(broyden)= 0.59297E-01
rms(prec ) = 0.61478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
21.7252 3.3881 3.3881 2.3081 2.3081 1.8619 1.8099 1.8099 1.1953 1.1953
0.8413 0.8413 0.8504 0.8504 0.6546 0.6546 0.5962 0.5962 0.5689 0.5689
0.3911 0.3911 0.4030 0.1239 0.3435 0.3124 0.3124 0.2965 0.2561 0.2488
0.2488 0.2384 0.2384 0.1891 0.1962 0.1770 0.1716 0.1670 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.40986813
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400051.78479729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44099090
PAW double counting = 61908.92553783 -60287.79593993
entropy T*S EENTRO = 0.00226284
eigenvalues EBANDS = -2489.19742586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31637692 eV
energy without entropy = -417.31863976 energy(sigma->0) = -417.31713120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12496
total energy-change (2. order) :-0.1114657E-01 (-0.1005277E-02)
number of electron 674.0000007 magnetization 1.1290233
augmentation part 200.1926951 magnetization 0.8610178
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.042608 electrons x Angstroem
Tr[quadrupol] -14403.381008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction 1.395496 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56635E-01 rms(broyden)= 0.56631E-01
rms(prec ) = 0.60656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
21.9380 4.0186 3.4621 2.3250 2.3250 2.2926 2.2926 1.4802 1.2597 1.2597
0.8907 0.8907 0.8442 0.8442 0.6547 0.6547 0.6292 0.6292 0.5601 0.5601
0.5404 0.3911 0.3911 0.1239 0.3576 0.3576 0.3089 0.3089 0.2863 0.2557
0.2470 0.2470 0.2384 0.2384 0.1962 0.1891 0.1770 0.1716 0.1670 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.04764573
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -400007.97743176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31582010
PAW double counting = 61925.73943277 -60304.72424562
entropy T*S EENTRO = 0.00189578
eigenvalues EBANDS = -2538.41376695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32752349 eV
energy without entropy = -417.32941927 energy(sigma->0) = -417.32815542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11880
total energy-change (2. order) :-0.8399606E-02 (-0.6954847E-03)
number of electron 674.0000007 magnetization 0.5776051
augmentation part 200.2076087 magnetization 0.3772382
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.115511 electrons x Angstroem
Tr[quadrupol] -14401.841732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction 3.438557 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52231E-01 rms(broyden)= 0.52229E-01
rms(prec ) = 0.60105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
22.4117 5.7453 2.6810 2.6810 2.3309 2.3309 2.4668 1.4937 1.2994 1.2994
0.9463 0.9463 0.8543 0.8543 0.6547 0.6547 0.8054 0.5962 0.5962 0.5657
0.5657 0.3911 0.3911 0.4058 0.1239 0.3478 0.3478 0.3071 0.3071 0.2782
0.2556 0.2451 0.2451 0.2382 0.2382 0.1962 0.1891 0.1770 0.1716 0.1670
0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09036886
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399975.02004312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23205412
PAW double counting = 61937.05859141 -60316.13227752
entropy T*S EENTRO = 0.00136575
eigenvalues EBANDS = -2573.24910906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33592309 eV
energy without entropy = -417.33728885 energy(sigma->0) = -417.33637835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11498
total energy-change (2. order) :-0.1067420E+00 (-0.5591119E-03)
number of electron 674.0000007 magnetization 0.3355504
augmentation part 200.2126024 magnetization 0.2555232
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.131757 electrons x Angstroem
Tr[quadrupol] -14401.332202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000508 eV
added-field ion interaction 3.529061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30513E-01 rms(broyden)= 0.30510E-01
rms(prec ) = 0.32231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
22.6382 6.2730 2.6506 2.6506 2.3309 2.3309 2.3995 1.3038 1.3038 1.3347
1.1706 0.9933 0.9933 0.8548 0.8548 0.6547 0.6547 0.5669 0.5669 0.5932
0.5932 0.5547 0.3911 0.3911 0.3863 0.1239 0.3528 0.3216 0.3061 0.3061
0.2772 0.2556 0.2452 0.2452 0.2383 0.2383 0.1962 0.1891 0.1770 0.1716
0.1670 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.18075503
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399963.07141998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10583653
PAW double counting = 61936.32130483 -60315.40170890
entropy T*S EENTRO = 0.00141964
eigenvalues EBANDS = -2585.26197875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44266513 eV
energy without entropy = -417.44408477 energy(sigma->0) = -417.44313835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11175
total energy-change (2. order) :-0.8453377E-01 (-0.3637616E-03)
number of electron 674.0000007 magnetization 0.1920399
augmentation part 200.2113539 magnetization 0.1686644
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.130114 electrons x Angstroem
Tr[quadrupol] -14401.215344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000495 eV
added-field ion interaction 3.485036 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28564E-01 rms(broyden)= 0.28563E-01
rms(prec ) = 0.35553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4246
22.6881 6.9919 2.3312 2.3312 2.5721 2.5721 2.4434 1.6369 1.6369 1.2749
1.2749 0.9580 0.9580 0.8539 0.8539 0.6547 0.6547 0.6364 0.6085 0.6085
0.5659 0.5659 0.4682 0.3911 0.3911 0.1239 0.3678 0.3544 0.3123 0.3123
0.3022 0.2738 0.2556 0.2452 0.2452 0.2382 0.2382 0.1962 0.1891 0.1770
0.1716 0.1670 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.13674351
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399961.00784159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03113039
PAW double counting = 61934.65859643 -60313.72596070
entropy T*S EENTRO = 0.00142425
eigenvalues EBANDS = -2587.30441766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52719890 eV
energy without entropy = -417.52862315 energy(sigma->0) = -417.52767365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.5492366E-01 (-0.3478489E-03)
number of electron 674.0000007 magnetization 0.1714307
augmentation part 200.2072512 magnetization 0.1695174
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.135642 electrons x Angstroem
Tr[quadrupol] -14400.841679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction 3.633117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19595E-01 rms(broyden)= 0.19594E-01
rms(prec ) = 0.22047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
22.7221 8.3502 2.6463 2.6463 2.3332 2.3332 2.2788 2.2788 1.7060 1.2620
1.2620 1.0236 1.0236 0.8517 0.8517 0.6547 0.6547 0.7151 0.7151 0.5643
0.5643 0.5646 0.5646 0.3911 0.3911 0.3895 0.1239 0.3659 0.3416 0.3081
0.3081 0.2989 0.2718 0.2555 0.2450 0.2450 0.2382 0.2382 0.1962 0.1891
0.1770 0.1716 0.1670 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.28478079
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399955.32685742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.98430023
PAW double counting = 61935.61249954 -60314.66330633
entropy T*S EENTRO = 0.00126266
eigenvalues EBANDS = -2593.15792850
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58212257 eV
energy without entropy = -417.58338522 energy(sigma->0) = -417.58254345
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11790
total energy-change (2. order) :-0.5714441E-01 (-0.3390495E-03)
number of electron 674.0000007 magnetization 0.1516411
augmentation part 200.2022974 magnetization 0.1490643
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.142280 electrons x Angstroem
Tr[quadrupol] -14400.402495
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000592 eV
added-field ion interaction 4.235427 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20056E-01 rms(broyden)= 0.20056E-01
rms(prec ) = 0.21809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
22.9728 7.7398 2.8589 2.2251 2.2251 2.0042 2.0042 1.8938 1.1747 1.1747
0.8628 0.8628 0.8098 0.8098 0.6420 0.5701 0.5701 0.5640 0.5640 0.5037
0.4531 0.3812 0.3812 0.1298 0.3371 0.1647 0.1670 0.1723 0.1768 0.1924
0.1975 0.2970 0.2970 0.3009 0.2933 0.2700 0.2459 0.2445 0.2385 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.88703697
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399948.62639842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93415841
PAW double counting = 61936.87700345 -60315.90965545
entropy T*S EENTRO = 0.00122706
eigenvalues EBANDS = -2600.48576546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63926697 eV
energy without entropy = -417.64049403 energy(sigma->0) = -417.63967599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10651
total energy-change (2. order) :-0.2817225E-03 (-0.8382374E-04)
number of electron 674.0000007 magnetization 0.0771017
augmentation part 200.1936424 magnetization 0.0815113
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.121185 electrons x Angstroem
Tr[quadrupol] -14400.642488
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000430 eV
added-field ion interaction 3.969043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12205E-01 rms(broyden)= 0.12204E-01
rms(prec ) = 0.13092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
22.9977 8.9187 2.8749 2.2539 2.2539 2.2275 2.2275 1.2401 1.2401 1.2825
1.1188 0.8594 0.8594 0.7603 0.7459 0.7459 0.5802 0.5802 0.5570 0.5570
0.5004 0.1258 0.3855 0.3855 0.3625 0.1647 0.1670 0.1723 0.1769 0.1918
0.1971 0.3147 0.2980 0.2980 0.2982 0.2771 0.2630 0.2467 0.2433 0.2386
0.2386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.62081589
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399955.39753051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95854176
PAW double counting = 61929.66705534 -60308.62750683
entropy T*S EENTRO = 0.00130750
eigenvalues EBANDS = -2593.54535831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63954870 eV
energy without entropy = -417.64085619 energy(sigma->0) = -417.63998453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11142
total energy-change (2. order) :-0.4197944E-01 (-0.9186614E-04)
number of electron 674.0000007 magnetization 0.0083193
augmentation part 200.1891539 magnetization 0.0161024
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.113946 electrons x Angstroem
Tr[quadrupol] -14400.552637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction 4.071905 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11665E-01 rms(broyden)= 0.11665E-01
rms(prec ) = 0.15163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4851
23.0498 9.5985 2.8773 2.2470 2.2470 2.3620 2.3620 1.4737 1.4737 1.2140
1.2140 0.8566 0.8566 0.7919 0.7919 0.6523 0.5736 0.5736 0.5715 0.5715
0.4995 0.4995 0.1305 0.3829 0.3829 0.3575 0.1646 0.1670 0.1724 0.1769
0.1920 0.1971 0.3002 0.3002 0.3016 0.2981 0.2723 0.2507 0.2465 0.2440
0.2387 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.72372732
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399954.42489179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91971984
PAW double counting = 61928.82098652 -60307.77019815
entropy T*S EENTRO = 0.00135111
eigenvalues EBANDS = -2594.63534944
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68152813 eV
energy without entropy = -417.68287924 energy(sigma->0) = -417.68197850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11089
total energy-change (2. order) :-0.4338491E-01 (-0.6306303E-04)
number of electron 674.0000007 magnetization -0.0475563
augmentation part 200.1875911 magnetization -0.0347579
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.108888 electrons x Angstroem
Tr[quadrupol] -14400.697125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000347 eV
added-field ion interaction 7.789742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97685E-02 rms(broyden)= 0.97682E-02
rms(prec ) = 0.13086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
23.1306 10.0623 2.8896 2.2330 2.2330 2.4706 2.4706 1.6706 1.6706 1.2099
1.2099 0.8607 0.8607 0.8365 0.8365 0.6791 0.6791 0.5762 0.5762 0.5528
0.5528 0.4977 0.1305 0.3892 0.3892 0.3610 0.3404 0.1646 0.1670 0.1723
0.1769 0.1920 0.1971 0.3035 0.3035 0.2990 0.2937 0.2715 0.2386 0.2386
0.2500 0.2435 0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.44159714
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399954.74336334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87847376
PAW double counting = 61927.41577758 -60306.36309362
entropy T*S EENTRO = 0.00135731
eigenvalues EBANDS = -2598.03878833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72491304 eV
energy without entropy = -417.72627036 energy(sigma->0) = -417.72536548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.3633177E-01 (-0.3663283E-04)
number of electron 674.0000007 magnetization 0.0221065
augmentation part 200.1894366 magnetization 0.0434118
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.091630 electrons x Angstroem
Tr[quadrupol] -14400.650761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000246 eV
added-field ion interaction 5.188199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15798E-01 rms(broyden)= 0.15798E-01
rms(prec ) = 0.23154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
22.9595 10.5339 2.2688 2.2688 2.8971 2.6228 2.6228 1.6790 1.6790 1.2694
1.2694 0.8584 0.8584 0.9359 0.9359 0.6911 0.6911 0.5964 0.5964 0.5712
0.5712 0.4963 0.4963 0.1257 0.4162 0.3707 0.3707 0.1647 0.1670 0.1723
0.1770 0.1918 0.1969 0.3259 0.3015 0.3015 0.3000 0.2958 0.2717 0.2384
0.2384 0.2434 0.2485 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.84015618
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399955.62267244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84130309
PAW double counting = 61926.04359351 -60305.00320743
entropy T*S EENTRO = 0.00142051
eigenvalues EBANDS = -2594.54496470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76124482 eV
energy without entropy = -417.76266532 energy(sigma->0) = -417.76171832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.2362922E-01 (-0.2771305E-04)
number of electron 674.0000007 magnetization 0.0917306
augmentation part 200.1899658 magnetization 0.0975180
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.081876 electrons x Angstroem
Tr[quadrupol] -14400.670874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000196 eV
added-field ion interaction 4.391595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13285E-01 rms(broyden)= 0.13285E-01
rms(prec ) = 0.19557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
20.1974 7.2662 2.2020 2.2020 2.5798 2.1699 2.1699 1.6344 1.1484 1.1484
1.0580 0.8422 0.8422 0.7786 0.7786 0.6292 0.5971 0.5971 0.5485 0.5485
0.4713 0.1271 0.4018 0.3924 0.3558 0.1774 0.1643 0.1669 0.1721 0.1967
0.2129 0.3287 0.3026 0.3026 0.2966 0.2721 0.2505 0.2463 0.2402 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.04360155
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399956.80019031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81964924
PAW double counting = 61925.95173665 -60304.91808913
entropy T*S EENTRO = 0.00144538
eigenvalues EBANDS = -2592.56615389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78487404 eV
energy without entropy = -417.78631942 energy(sigma->0) = -417.78535583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10835
total energy-change (2. order) : 0.1119343E-01 (-0.1950112E-04)
number of electron 674.0000007 magnetization -0.0091930
augmentation part 200.1898250 magnetization -0.0184858
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.086091 electrons x Angstroem
Tr[quadrupol] -14400.742822
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000217 eV
added-field ion interaction 4.360815 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10085E-01 rms(broyden)= 0.10083E-01
rms(prec ) = 0.11330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4008
20.1577 8.4027 2.2712 2.2712 2.5617 2.4298 2.4298 1.7612 1.1511 1.1511
1.0879 0.8285 0.8285 0.7793 0.7793 0.6599 0.6011 0.6011 0.5213 0.5213
0.5298 0.0620 0.4046 0.3962 0.3513 0.3513 0.1644 0.1668 0.1769 0.1715
0.1965 0.2100 0.3094 0.3094 0.2958 0.2958 0.2718 0.2404 0.2438 0.2438
0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.01280073
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399958.30228940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83304341
PAW double counting = 61927.13375863 -60306.10394679
entropy T*S EENTRO = 0.00136060
eigenvalues EBANDS = -2591.03153426
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77368061 eV
energy without entropy = -417.77504121 energy(sigma->0) = -417.77413414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10825
total energy-change (2. order) :-0.1992632E-01 (-0.1718495E-04)
number of electron 674.0000007 magnetization -0.0179616
augmentation part 200.1903106 magnetization -0.0117949
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.072500 electrons x Angstroem
Tr[quadrupol] -14400.814138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000154 eV
added-field ion interaction 3.888696 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36975E-02 rms(broyden)= 0.36970E-02
rms(prec ) = 0.39483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
20.1474 9.0263 2.2990 2.2990 2.5315 2.4663 2.4663 1.7839 1.2066 1.2066
1.1174 0.8490 0.8490 0.7815 0.7815 0.7808 0.5923 0.5923 0.5070 0.5070
0.5091 0.5091 0.0632 0.4003 0.4003 0.3722 0.3412 0.1771 0.1712 0.1668
0.1644 0.1965 0.2127 0.3074 0.3074 0.2951 0.2933 0.2719 0.2467 0.2456
0.2431 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54074430
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399959.85687087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81320523
PAW double counting = 61926.10389098 -60305.08296799
entropy T*S EENTRO = 0.00141668
eigenvalues EBANDS = -2588.99615173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79360694 eV
energy without entropy = -417.79502362 energy(sigma->0) = -417.79407916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8483
total energy-change (2. order) :-0.3339329E-02 (-0.5892829E-05)
number of electron 674.0000007 magnetization 0.0288135
augmentation part 200.1902893 magnetization 0.0342431
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.069687 electrons x Angstroem
Tr[quadrupol] -14400.841663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000142 eV
added-field ion interaction 4.153672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31026E-02 rms(broyden)= 0.31023E-02
rms(prec ) = 0.35330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
20.0436 9.8041 2.2594 2.2594 2.6212 2.6212 2.4130 1.8265 1.1777 1.1777
1.1298 1.1298 0.8334 0.8334 0.8049 0.8049 0.5376 0.5376 0.6199 0.6199
0.5826 0.5826 0.0745 0.4202 0.3979 0.3841 0.3553 0.1644 0.1668 0.1714
0.1772 0.1965 0.2054 0.3221 0.3063 0.3063 0.2922 0.2734 0.2719 0.2399
0.2464 0.2436 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.80573199
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399960.18973824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81113494
PAW double counting = 61926.21586501 -60305.19623416
entropy T*S EENTRO = 0.00141097
eigenvalues EBANDS = -2588.92824325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79694626 eV
energy without entropy = -417.79835723 energy(sigma->0) = -417.79741659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8901
total energy-change (2. order) :-0.2638609E-02 (-0.8608414E-05)
number of electron 674.0000007 magnetization 0.0301478
augmentation part 200.1900150 magnetization 0.0257078
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.067239 electrons x Angstroem
Tr[quadrupol] -14400.900525
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 4.609627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24990E-02 rms(broyden)= 0.24987E-02
rms(prec ) = 0.27719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
20.0752 10.4568 2.9361 2.2419 2.2419 2.5746 2.4962 1.7781 1.6863 1.1985
1.1985 1.1133 0.8386 0.8386 0.8032 0.7481 0.7481 0.6092 0.6092 0.5348
0.5348 0.5627 0.0749 0.4606 0.3992 0.3911 0.3538 0.3538 0.1644 0.1668
0.1714 0.1772 0.1964 0.2047 0.3201 0.3055 0.3055 0.2927 0.2683 0.2719
0.2465 0.2440 0.2440 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.26169674
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399960.99726420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81124447
PAW double counting = 61926.47738778 -60305.45645041
entropy T*S EENTRO = 0.00143973
eigenvalues EBANDS = -2588.58076546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79958487 eV
energy without entropy = -417.80102461 energy(sigma->0) = -417.80006479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7848
total energy-change (2. order) :-0.1066415E-02 (-0.3189190E-05)
number of electron 674.0000007 magnetization 0.0000503
augmentation part 200.1898963 magnetization -0.0047364
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.064382 electrons x Angstroem
Tr[quadrupol] -14400.974608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 5.182101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25508E-02 rms(broyden)= 0.25506E-02
rms(prec ) = 0.31214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
14.0219 10.1814 3.0604 2.1073 2.1073 2.3543 2.0007 1.7856 1.6224 0.9984
0.9984 0.7748 0.7748 0.6765 0.6586 0.6586 0.6112 0.6112 0.5478 0.5478
0.0551 0.4182 0.3902 0.3512 0.3512 0.3558 0.1643 0.1669 0.1715 0.1769
0.2050 0.3204 0.3015 0.2944 0.2718 0.2648 0.2481 0.2384 0.2447 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.83418188
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399961.84838380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81177898
PAW double counting = 61926.46651264 -60305.44519972
entropy T*S EENTRO = 0.00143572
eigenvalues EBANDS = -2588.30410346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80065129 eV
energy without entropy = -417.80208701 energy(sigma->0) = -417.80112986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6967
total energy-change (2. order) :-0.5096574E-03 (-0.1546141E-05)
number of electron 674.0000007 magnetization -0.0013890
augmentation part 200.1897318 magnetization -0.0007314
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.061095 electrons x Angstroem
Tr[quadrupol] -14400.910186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000109 eV
added-field ion interaction 3.276963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87620E-03 rms(broyden)= 0.87553E-03
rms(prec ) = 0.97765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
14.4384 10.2257 3.5815 2.1185 2.1185 2.2406 2.2406 1.7591 1.7591 1.0085
1.0085 0.7733 0.7733 0.8665 0.6663 0.6663 0.6339 0.5885 0.5885 0.5290
0.5290 0.0562 0.4156 0.3899 0.3541 0.3541 0.1715 0.1669 0.1643 0.1769
0.2032 0.3203 0.3040 0.2945 0.2741 0.2719 0.2347 0.2561 0.2482 0.2424
0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92905566
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399962.35793846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81143714
PAW double counting = 61926.27133813 -60305.25007761
entropy T*S EENTRO = 0.00142128
eigenvalues EBANDS = -2585.88952356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80116095 eV
energy without entropy = -417.80258222 energy(sigma->0) = -417.80163470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6456
total energy-change (2. order) :-0.5002538E-03 (-0.1064053E-05)
number of electron 674.0000007 magnetization -0.0007288
augmentation part 200.1898779 magnetization -0.0000099
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.059848 electrons x Angstroem
Tr[quadrupol] -14400.890082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000105 eV
added-field ion interaction 2.495845 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69565E-03 rms(broyden)= 0.69512E-03
rms(prec ) = 0.78611E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
14.4677 10.3558 3.8215 2.1180 2.1180 2.2759 2.2759 1.7586 1.7586 1.2178
0.9858 0.9858 0.7585 0.7585 0.7051 0.6779 0.6779 0.5763 0.5763 0.5417
0.5417 0.0567 0.4308 0.3812 0.3872 0.3546 0.3546 0.1643 0.1670 0.1713
0.1768 0.2037 0.3197 0.2250 0.3036 0.2942 0.2410 0.2439 0.2476 0.2511
0.2712 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.14794254
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399962.72249978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81134407
PAW double counting = 61926.17162933 -60305.14972533
entropy T*S EENTRO = 0.00142617
eigenvalues EBANDS = -2584.74490464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80166120 eV
energy without entropy = -417.80308737 energy(sigma->0) = -417.80213659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5108
total energy-change (2. order) :-0.2977197E-03 (-0.4748633E-06)
number of electron 674.0000007 magnetization -0.0033084
augmentation part 200.1898954 magnetization -0.0028823
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.059362 electrons x Angstroem
Tr[quadrupol] -14400.889079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000103 eV
added-field ion interaction 2.298432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46497E-03 rms(broyden)= 0.46421E-03
rms(prec ) = 0.52741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
14.5233 10.4343 3.9503 2.1246 2.1246 2.3350 2.3350 1.7582 1.7582 1.4593
0.9987 0.9987 0.7758 0.7758 0.7743 0.6840 0.6840 0.5740 0.5740 0.5670
0.5273 0.5273 0.0564 0.4075 0.3918 0.3520 0.3520 0.1643 0.1670 0.1712
0.1767 0.2035 0.3214 0.2251 0.3025 0.2946 0.2821 0.2719 0.2410 0.2440
0.2469 0.2516 0.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.95053171
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399962.89620765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81126127
PAW double counting = 61926.10931594 -60305.08689936
entropy T*S EENTRO = 0.00143274
eigenvalues EBANDS = -2584.37452004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80195892 eV
energy without entropy = -417.80339166 energy(sigma->0) = -417.80243650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4277
total energy-change (2. order) :-0.2018453E-03 (-0.2712908E-06)
number of electron 674.0000007 magnetization -0.0023214
augmentation part 200.1899173 magnetization -0.0014882
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.058869 electrons x Angstroem
Tr[quadrupol] -14400.897405
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction 2.279348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32337E-03 rms(broyden)= 0.32230E-03
rms(prec ) = 0.36880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3166
14.6063 10.4317 4.0747 2.1229 2.1229 2.4562 2.4562 1.8427 1.8427 1.4410
0.9902 0.9902 0.9250 0.7630 0.7630 0.6847 0.6847 0.6797 0.5618 0.5618
0.5288 0.5288 0.0563 0.4935 0.3968 0.3968 0.3557 0.3557 0.1643 0.1670
0.1713 0.1766 0.2042 0.3214 0.3027 0.2952 0.2244 0.2800 0.2719 0.2555
0.2409 0.2435 0.2497 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93144940
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399963.07482249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81132660
PAW double counting = 61926.07179111 -60305.04917763
entropy T*S EENTRO = 0.00143285
eigenvalues EBANDS = -2584.17728707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80216076 eV
energy without entropy = -417.80359362 energy(sigma->0) = -417.80263838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3988
total energy-change (2. order) :-0.8847644E-04 (-0.1552151E-06)
number of electron 674.0000007 magnetization -0.0012733
augmentation part 200.1899179 magnetization -0.0007597
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.058600 electrons x Angstroem
Tr[quadrupol] -14400.911248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction 2.443786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41038E-03 rms(broyden)= 0.40954E-03
rms(prec ) = 0.55098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2517
10.1651 10.1651 4.4282 2.4495 2.4495 2.0415 1.8619 1.1976 1.1976 1.4012
1.0227 1.0227 0.5844 0.5844 0.7615 0.7256 0.7256 0.6563 0.6563 0.5284
0.5284 0.0518 0.4195 0.3821 0.3567 0.1645 0.1669 0.1768 0.1932 0.3331
0.3174 0.2224 0.3011 0.2917 0.2784 0.2715 0.2540 0.2426 0.2426 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09588792
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399963.19096497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81152105
PAW double counting = 61926.06091431 -60305.03788921
entropy T*S EENTRO = 0.00143094
eigenvalues EBANDS = -2584.22627575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80224924 eV
energy without entropy = -417.80368018 energy(sigma->0) = -417.80272622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4313
total energy-change (2. order) :-0.9424484E-04 (-0.1851274E-06)
number of electron 674.0000007 magnetization 0.0009334
augmentation part 200.1899016 magnetization 0.0012386
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.057984 electrons x Angstroem
Tr[quadrupol] -14400.930694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000098 eV
added-field ion interaction 2.591088 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36379E-03 rms(broyden)= 0.36285E-03
rms(prec ) = 0.51878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
10.1491 10.1491 4.7000 2.5187 2.5187 2.0601 1.8438 1.5437 1.1840 1.1840
1.1690 1.0525 0.5881 0.5881 0.7777 0.7339 0.7339 0.6529 0.6529 0.0528
0.5742 0.4887 0.4887 0.4218 0.3810 0.3563 0.1645 0.1669 0.1768 0.1926
0.3322 0.3115 0.3014 0.2222 0.2909 0.2789 0.2715 0.2533 0.2425 0.2425
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.24319223
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399963.41875418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81180799
PAW double counting = 61926.05664759 -60305.03365766
entropy T*S EENTRO = 0.00143038
eigenvalues EBANDS = -2584.14613629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80234349 eV
energy without entropy = -417.80377386 energy(sigma->0) = -417.80282028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.2014219E-04 (-0.6202424E-07)
number of electron 674.0000007 magnetization 0.0015152
augmentation part 200.1898740 magnetization 0.0013317
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.057596 electrons x Angstroem
Tr[quadrupol] -14400.953864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 2.917438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33669E-03 rms(broyden)= 0.33568E-03
rms(prec ) = 0.48555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
10.2253 10.2253 4.8531 2.5441 2.5441 2.0573 1.7919 1.7448 1.1554 1.1554
1.2615 1.0613 0.5896 0.5896 0.7862 0.7369 0.7369 0.6735 0.6735 0.6434
0.0539 0.5210 0.5210 0.4224 0.3822 0.1645 0.1669 0.1767 0.1924 0.3569
0.2116 0.3348 0.3114 0.3069 0.3069 0.2903 0.2780 0.2715 0.2410 0.2426
0.2513 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.56954350
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399963.54186664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81201392
PAW double counting = 61926.07732921 -60305.05450013
entropy T*S EENTRO = 0.00143100
eigenvalues EBANDS = -2584.34944095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80236363 eV
energy without entropy = -417.80379463 energy(sigma->0) = -417.80284063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2793
total energy-change (2. order) :-0.1320357E-04 (-0.2961712E-07)
number of electron 674.0000007 magnetization 0.0008701
augmentation part 200.1898765 magnetization 0.0005712
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.057440 electrons x Angstroem
Tr[quadrupol] -14400.965657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000097 eV
added-field ion interaction 3.080951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21079E-03 rms(broyden)= 0.20917E-03
rms(prec ) = 0.29292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
10.4462 10.4462 4.9041 2.6099 2.6099 2.0565 1.9637 1.7431 1.2087 1.2087
1.3493 1.1147 0.9153 0.5900 0.5900 0.7994 0.7176 0.7176 0.6562 0.6562
0.5723 0.5330 0.5330 0.0597 0.4095 0.3772 0.3560 0.1645 0.1669 0.1763
0.3360 0.1932 0.2029 0.3137 0.3017 0.2912 0.2784 0.2715 0.2296 0.2539
0.2425 0.2446 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.73305728
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399963.60709672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81208931
PAW double counting = 61926.08294890 -60305.06022658
entropy T*S EENTRO = 0.00143001
eigenvalues EBANDS = -2584.44770550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80237683 eV
energy without entropy = -417.80380684 energy(sigma->0) = -417.80285350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2924
total energy-change (2. order) :-0.1079627E-04 (-0.2871072E-07)
number of electron 674.0000007 magnetization -0.0001380
augmentation part 200.1898848 magnetization -0.0003148
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.057354 electrons x Angstroem
Tr[quadrupol] -14400.976739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 3.247450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82298E-04 rms(broyden)= 0.78038E-04
rms(prec ) = 0.91041E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
10.4734 10.4734 4.8913 3.1110 2.4505 2.2088 2.0659 1.6884 1.4808 1.2032
1.2032 1.2415 0.9445 0.5882 0.5882 0.8112 0.7281 0.7281 0.6855 0.6562
0.6562 0.0551 0.5121 0.5121 0.4449 0.3967 0.3772 0.3546 0.1645 0.1669
0.1760 0.1876 0.1938 0.3357 0.2187 0.3129 0.3017 0.2909 0.2715 0.2778
0.2528 0.2432 0.2432 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.89955583
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399963.65737550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81212619
PAW double counting = 61926.07460223 -60305.05186909
entropy T*S EENTRO = 0.00143280
eigenvalues EBANDS = -2584.56398656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80238763 eV
energy without entropy = -417.80382043 energy(sigma->0) = -417.80286523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2743
total energy-change (2. order) :-0.3057910E-05 (-0.2000522E-07)
number of electron 674.0000007 magnetization -0.0001380
augmentation part 200.1898848 magnetization -0.0003148
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.057226 electrons x Angstroem
Tr[quadrupol] -14400.995216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 3.581648 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.23375500
Ewald energy TEWEN = 350095.73249315
-Hartree energ DENC = -399963.68123352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81209683
PAW double counting = 61926.07139482 -60305.04878468
entropy T*S EENTRO = 0.00143164
eigenvalues EBANDS = -2584.87417724
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80239069 eV
energy without entropy = -417.80382233 energy(sigma->0) = -417.80286790
--------------------------------------------------------------------------------------------------------
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 -73.9365 2 -73.9327 3 -73.9390 4 -73.9280 5 -73.9385
6 -73.9148 7 -73.9332 8 -73.9380 9 -73.9131 10 -73.9305
11 -73.9292 12 -73.9298 13 -73.9161 14 -73.9250 15 -73.9323
16 -73.9211 17 -74.4429 18 -74.4395 19 -74.4476 20 -74.4331
21 -74.4390 22 -74.4362 23 -74.4391 24 -74.4163 25 -74.4462
26 -74.4510 27 -74.4327 28 -74.4186 29 -74.4581 30 -74.4468
31 -74.4135 32 -74.4521 33 -74.4293 34 -74.4099 35 -74.4475
36 -74.4258 37 -74.4175 38 -74.4262 39 -74.4267 40 -74.4201
41 -74.4295 42 -74.4397 43 -74.4392 44 -74.4280 45 -74.4277
46 -74.4321 47 -74.4301 48 -74.4183 49 -73.9997 50 -73.8902
51 -74.1687 52 -73.9010 53 -73.9130 54 -73.9280 55 -73.9080
56 -73.9383 57 -73.8946 58 -73.9052 59 -73.9213 60 -73.9321
61 -73.9383 62 -73.9195 63 -73.9456 64 -73.9347 65 -41.0890
66 -40.9483 67 -40.0346 68 -40.6154 69 -77.6457 70 -77.1069
71 -76.2316 72 -76.2066 73 -94.4767
E-fermi : -0.2644 XC(G=0): -5.1687 alpha+bet : -5.3785
Fermi energy: -0.2644054963
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1565 1.00000
2 -22.2097 1.00000
3 -21.5073 1.00000
4 -20.6987 1.00000
5 -10.2072 1.00000
6 -9.8703 1.00000
7 -9.8124 1.00000
8 -9.4529 1.00000
9 -8.5188 1.00000
10 -8.0387 1.00000
11 -8.0346 1.00000
12 -8.0308 1.00000
13 -8.0285 1.00000
14 -8.0237 1.00000
15 -8.0219 1.00000
16 -7.4360 1.00000
17 -7.3614 1.00000
18 -7.3237 1.00000
19 -7.1043 1.00000
20 -7.0987 1.00000
21 -7.0965 1.00000
22 -6.9790 1.00000
23 -6.9578 1.00000
24 -6.9552 1.00000
25 -6.9536 1.00000
26 -6.9474 1.00000
27 -6.9451 1.00000
28 -6.9432 1.00000
29 -6.9406 1.00000
30 -6.9401 1.00000
31 -6.6145 1.00000
32 -6.4952 1.00000
33 -6.4920 1.00000
34 -6.4819 1.00000
35 -6.3179 1.00000
36 -6.2849 1.00000
37 -6.2090 1.00000
38 -6.1999 1.00000
39 -6.1979 1.00000
40 -6.1932 1.00000
41 -6.1919 1.00000
42 -6.1890 1.00000
43 -6.1861 1.00000
44 -6.1850 1.00000
45 -6.1825 1.00000
46 -6.1808 1.00000
47 -6.1796 1.00000
48 -6.1780 1.00000
49 -6.1764 1.00000
50 -6.1746 1.00000
51 -6.1733 1.00000
52 -6.1018 1.00000
53 -6.0962 1.00000
54 -6.0958 1.00000
55 -6.0398 1.00000
56 -6.0383 1.00000
57 -6.0277 1.00000
58 -6.0240 1.00000
59 -6.0220 1.00000
60 -6.0177 1.00000
61 -5.8912 1.00000
62 -5.8412 1.00000
63 -5.8362 1.00000
64 -5.8350 1.00000
65 -5.8286 1.00000
66 -5.8253 1.00000
67 -5.7393 1.00000
68 -5.7094 1.00000
69 -5.7054 1.00000
70 -5.7044 1.00000
71 -5.7009 1.00000
72 -5.7006 1.00000
73 -5.6473 1.00000
74 -5.3632 1.00000
75 -5.3575 1.00000
76 -5.3559 1.00000
77 -5.3544 1.00000
78 -5.3527 1.00000
79 -5.3511 1.00000
80 -5.2853 1.00000
81 -5.2709 1.00000
82 -5.2671 1.00000
83 -5.2166 1.00000
84 -5.1994 1.00000
85 -5.1979 1.00000
86 -5.1964 1.00000
87 -5.1930 1.00000
88 -5.1695 1.00000
89 -5.1622 1.00000
90 -5.1616 1.00000
91 -5.1586 1.00000
92 -5.1559 1.00000
93 -5.1497 1.00000
94 -5.1459 1.00000
95 -4.8726 1.00000
96 -4.7725 1.00000
97 -4.7551 1.00000
98 -4.7524 1.00000
99 -4.7463 1.00000
100 -4.7432 1.00000
101 -4.7203 1.00000
102 -4.6981 1.00000
103 -4.6976 1.00000
104 -4.6941 1.00000
105 -4.6919 1.00000
106 -4.6896 1.00000
107 -4.6853 1.00000
108 -4.6829 1.00000
109 -4.6809 1.00000
110 -4.6789 1.00000
111 -4.6741 1.00000
112 -4.6675 1.00000
113 -4.6209 1.00000
114 -4.5586 1.00000
115 -4.5503 1.00000
116 -4.5491 1.00000
117 -4.5445 1.00000
118 -4.5424 1.00000
119 -4.4743 1.00000
120 -4.3018 1.00000
121 -4.2724 1.00000
122 -4.2672 1.00000
123 -4.2654 1.00000
124 -4.2588 1.00000
125 -4.2517 1.00000
126 -4.2514 1.00000
127 -4.2460 1.00000
128 -4.2420 1.00000
129 -4.1889 1.00000
130 -4.1715 1.00000
131 -4.1669 1.00000
132 -4.1553 1.00000
133 -4.1242 1.00000
134 -4.1078 1.00000
135 -4.1005 1.00000
136 -4.0957 1.00000
137 -4.0911 1.00000
138 -4.0883 1.00000
139 -4.0455 1.00000
140 -3.9650 1.00000
141 -3.9566 1.00000
142 -3.9508 1.00000
143 -3.9499 1.00000
144 -3.9458 1.00000
145 -3.9333 1.00000
146 -3.9305 1.00000
147 -3.9293 1.00000
148 -3.9177 1.00000
149 -3.8204 1.00000
150 -3.8191 1.00000
151 -3.7293 1.00000
152 -3.7238 1.00000
153 -3.7210 1.00000
154 -3.7177 1.00000
155 -3.7116 1.00000
156 -3.7017 1.00000
157 -3.6304 1.00000
158 -3.6235 1.00000
159 -3.6207 1.00000
160 -3.5325 1.00000
161 -3.4836 1.00000
162 -3.4734 1.00000
163 -3.4714 1.00000
164 -3.4688 1.00000
165 -3.4668 1.00000
166 -3.4569 1.00000
167 -3.3969 1.00000
168 -3.3857 1.00000
169 -3.3734 1.00000
170 -3.3712 1.00000
171 -3.3614 1.00000
172 -3.3565 1.00000
173 -3.3534 1.00000
174 -3.3511 1.00000
175 -3.3107 1.00000
176 -3.3002 1.00000
177 -3.2939 1.00000
178 -3.2838 1.00000
179 -3.2788 1.00000
180 -3.2774 1.00000
181 -3.2754 1.00000
182 -3.2728 1.00000
183 -3.2716 1.00000
184 -3.2684 1.00000
185 -3.2659 1.00000
186 -3.2643 1.00000
187 -3.2602 1.00000
188 -3.2562 1.00000
189 -3.2537 1.00000
190 -3.2521 1.00000
191 -3.2466 1.00000
192 -3.2407 1.00000
193 -3.2395 1.00000
194 -3.2285 1.00000
195 -3.1399 1.00000
196 -3.1375 1.00000
197 -3.1323 1.00000
198 -3.1303 1.00000
199 -3.1258 1.00000
200 -3.1215 1.00000
201 -3.0865 1.00000
202 -3.0776 1.00000
203 -3.0716 1.00000
204 -3.0574 1.00000
205 -3.0529 1.00000
206 -3.0357 1.00000
207 -3.0139 1.00000
208 -2.9978 1.00000
209 -2.9765 1.00000
210 -2.9746 1.00000
211 -2.9636 1.00000
212 -2.9527 1.00000
213 -2.9487 1.00000
214 -2.9413 1.00000
215 -2.9343 1.00000
216 -2.9230 1.00000
217 -2.8407 1.00000
218 -2.5684 1.00000
219 -2.5640 1.00000
220 -2.5630 1.00000
221 -2.5602 1.00000
222 -2.5552 1.00000
223 -2.5518 1.00000
224 -2.5001 1.00000
225 -2.4975 1.00000
226 -2.4971 1.00000
227 -2.4930 1.00000
228 -2.4911 1.00000
229 -2.4887 1.00000
230 -2.4532 1.00000
231 -2.4506 1.00000
232 -2.4458 1.00000
233 -2.3832 1.00000
234 -2.3757 1.00000
235 -2.3535 1.00000
236 -2.3021 1.00000
237 -2.2989 1.00000
238 -2.2957 1.00000
239 -2.2904 1.00000
240 -2.2887 1.00000
241 -2.2776 1.00000
242 -2.2326 1.00000
243 -2.2062 1.00000
244 -2.2014 1.00000
245 -2.2006 1.00000
246 -2.1958 1.00000
247 -2.1113 1.00000
248 -2.0611 1.00000
249 -1.9296 1.00000
250 -1.9209 1.00000
251 -1.9187 1.00000
252 -1.9001 1.00000
253 -1.8986 1.00000
254 -1.8963 1.00000
255 -1.8503 1.00000
256 -1.8415 1.00000
257 -1.8399 1.00000
258 -1.8250 1.00000
259 -1.8181 1.00000
260 -1.8149 1.00000
261 -1.8121 1.00000
262 -1.8079 1.00000
263 -1.7813 1.00000
264 -1.7804 1.00000
265 -1.7777 1.00000
266 -1.7759 1.00000
267 -1.7736 1.00000
268 -1.7652 1.00000
269 -1.6260 1.00000
270 -1.6193 1.00000
271 -1.6172 1.00000
272 -1.6018 1.00000
273 -1.5921 1.00000
274 -1.5884 1.00000
275 -1.5537 1.00000
276 -1.5480 1.00000
277 -1.5357 1.00000
278 -1.5307 1.00000
279 -1.5205 1.00000
280 -1.5024 1.00000
281 -1.4875 1.00000
282 -1.4800 1.00000
283 -1.4773 1.00000
284 -1.4730 1.00000
285 -1.4657 1.00000
286 -1.4586 1.00000
287 -1.4529 1.00000
288 -1.3424 1.00000
289 -1.3374 1.00000
290 -1.3278 1.00000
291 -1.3224 1.00000
292 -1.3193 1.00000
293 -1.3168 1.00000
294 -1.3017 1.00000
295 -1.2215 1.00000
296 -1.2161 1.00000
297 -1.2073 1.00000
298 -1.0346 1.00000
299 -1.0310 1.00000
300 -0.9991 1.00000
301 -0.8282 1.00000
302 -0.8192 1.00000
303 -0.8032 1.00000
304 -0.7976 1.00000
305 -0.7936 1.00000
306 -0.7910 1.00000
307 -0.7440 1.00000
308 -0.7416 1.00000
309 -0.7069 1.00000
310 -0.6094 1.00000
311 -0.6030 1.00000
312 -0.6016 1.00000
313 -0.5924 1.00000
314 -0.5868 1.00000
315 -0.5321 1.00000
316 -0.4933 1.00000
317 -0.4835 1.00000
318 -0.4309 1.00001
319 -0.4019 1.00035
320 -0.3996 1.00044
321 -0.3935 1.00080
322 -0.2928 0.90479
323 -0.2888 0.86292
324 -0.2434 0.17694
325 -0.2391 0.12679
326 -0.2293 0.03951
327 -0.2247 0.01144
328 -0.2221 -0.00083
329 -0.2188 -0.01360
330 -0.2175 -0.01757
331 -0.2160 -0.02139
332 -0.2137 -0.02661
333 -0.2128 -0.02820
334 -0.2083 -0.03360
335 -0.1925 -0.03033
336 -0.1654 -0.00854
337 -0.1635 -0.00752
338 -0.1620 -0.00683
339 -0.0235 -0.00000
340 -0.0093 -0.00000
341 -0.0062 -0.00000
342 -0.0002 -0.00000
343 0.0117 -0.00000
344 0.0144 -0.00000
345 0.0153 -0.00000
346 0.0184 -0.00000
347 0.0333 -0.00000
348 0.0342 -0.00000
349 0.0355 -0.00000
350 0.0409 -0.00000
351 0.0429 -0.00000
352 0.0452 -0.00000
353 0.1603 -0.00000
354 0.3055 -0.00000
355 0.3104 -0.00000
356 0.3165 -0.00000
357 0.3364 -0.00000
358 0.3376 -0.00000
359 0.3420 -0.00000
360 0.4319 -0.00000
361 0.6777 -0.00000
362 0.6834 -0.00000
363 0.7236 -0.00000
364 1.6345 0.00000
365 1.7959 0.00000
366 1.7974 0.00000
367 1.7999 0.00000
368 1.8020 0.00000
369 1.8025 0.00000
370 1.8036 0.00000
371 2.0670 0.00000
372 2.0805 0.00000
373 2.1044 0.00000
374 2.1111 0.00000
375 2.1214 0.00000
376 2.1288 0.00000
377 2.1349 0.00000
378 2.1438 0.00000
379 2.2790 0.00000
380 2.3182 0.00000
381 2.3209 0.00000
382 2.3313 0.00000
383 2.3352 0.00000
384 2.3457 0.00000
385 2.3740 0.00000
386 2.4661 0.00000
387 2.4716 0.00000
388 2.4970 0.00000
389 2.8092 0.00000
390 2.8144 0.00000
391 2.8215 0.00000
392 3.4101 0.00000
393 3.4354 0.00000
394 3.4437 0.00000
395 3.4495 0.00000
396 3.4753 0.00000
397 3.5387 0.00000
398 4.1940 0.00000
399 4.2709 0.00000
400 4.3252 0.00000
401 4.4189 0.00000
402 4.4340 0.00000
403 4.5277 0.00000
404 4.7536 0.00000
405 5.1492 0.00000
406 5.2321 0.00000
407 5.2448 0.00000
408 5.2752 0.00000
409 5.2926 0.00000
410 5.3175 0.00000
411 5.3680 0.00000
412 5.4056 0.00000
413 5.5510 0.00000
414 5.5549 0.00000
415 5.6710 0.00000
416 5.7534 0.00000
417 5.7969 0.00000
418 5.8288 0.00000
419 5.8606 0.00000
420 5.9590 0.00000
421 5.9763 0.00000
422 6.0389 0.00000
423 6.1342 0.00000
424 6.2405 0.00000
425 6.3131 0.00000
426 6.3348 0.00000
427 6.3756 0.00000
428 6.3878 0.00000
429 6.4553 0.00000
430 6.5618 0.00000
431 6.7124 0.00000
432 6.8199 0.00000
433 6.8352 0.00000
434 6.8805 0.00000
435 6.8977 0.00000
436 7.0347 0.00000
437 7.0538 0.00000
438 7.1002 0.00000
439 7.1103 0.00000
440 7.1352 0.00000
441 7.1581 0.00000
442 7.1951 0.00000
443 7.2220 0.00000
444 7.2961 0.00000
445 7.3607 0.00000
446 7.4063 0.00000
447 7.4229 0.00000
448 7.5062 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1564 1.00000
2 -22.2095 1.00000
3 -21.5072 1.00000
4 -20.6986 1.00000
5 -10.2070 1.00000
6 -9.8128 1.00000
7 -9.6265 1.00000
8 -9.4526 1.00000
9 -8.9464 1.00000
10 -8.3374 1.00000
11 -8.3348 1.00000
12 -8.2789 1.00000
13 -7.6473 1.00000
14 -7.4513 1.00000
15 -7.4448 1.00000
16 -7.3716 1.00000
17 -7.3132 1.00000
18 -7.1467 1.00000
19 -7.1212 1.00000
20 -7.1151 1.00000
21 -7.1069 1.00000
22 -7.0996 1.00000
23 -6.9326 1.00000
24 -6.9279 1.00000
25 -6.8727 1.00000
26 -6.7721 1.00000
27 -6.7688 1.00000
28 -6.7434 1.00000
29 -6.7077 1.00000
30 -6.7036 1.00000
31 -6.6526 1.00000
32 -6.6061 1.00000
33 -6.5764 1.00000
34 -6.5620 1.00000
35 -6.4881 1.00000
36 -6.4838 1.00000
37 -6.4764 1.00000
38 -6.3807 1.00000
39 -6.3695 1.00000
40 -6.3668 1.00000
41 -6.3447 1.00000
42 -6.3413 1.00000
43 -6.3155 1.00000
44 -6.2837 1.00000
45 -6.2365 1.00000
46 -6.2310 1.00000
47 -6.2203 1.00000
48 -6.1880 1.00000
49 -6.1310 1.00000
50 -6.1269 1.00000
51 -6.0589 1.00000
52 -6.0573 1.00000
53 -6.0408 1.00000
54 -6.0313 1.00000
55 -6.0176 1.00000
56 -6.0156 1.00000
57 -6.0014 1.00000
58 -5.9883 1.00000
59 -5.9723 1.00000
60 -5.9697 1.00000
61 -5.9646 1.00000
62 -5.9568 1.00000
63 -5.9517 1.00000
64 -5.9489 1.00000
65 -5.8854 1.00000
66 -5.8802 1.00000
67 -5.8179 1.00000
68 -5.7964 1.00000
69 -5.7679 1.00000
70 -5.7403 1.00000
71 -5.7030 1.00000
72 -5.6720 1.00000
73 -5.6278 1.00000
74 -5.6195 1.00000
75 -5.6168 1.00000
76 -5.5640 1.00000
77 -5.5400 1.00000
78 -5.5338 1.00000
79 -5.4254 1.00000
80 -5.4221 1.00000
81 -5.3160 1.00000
82 -5.3085 1.00000
83 -5.2487 1.00000
84 -5.2448 1.00000
85 -5.2165 1.00000
86 -5.1990 1.00000
87 -5.1867 1.00000
88 -5.0981 1.00000
89 -5.0944 1.00000
90 -5.0775 1.00000
91 -5.0730 1.00000
92 -5.0397 1.00000
93 -5.0212 1.00000
94 -5.0138 1.00000
95 -5.0042 1.00000
96 -4.9672 1.00000
97 -4.9133 1.00000
98 -4.9042 1.00000
99 -4.8708 1.00000
100 -4.8442 1.00000
101 -4.8149 1.00000
102 -4.8000 1.00000
103 -4.7917 1.00000
104 -4.7633 1.00000
105 -4.7561 1.00000
106 -4.7332 1.00000
107 -4.7259 1.00000
108 -4.6925 1.00000
109 -4.6441 1.00000
110 -4.6313 1.00000
111 -4.6078 1.00000
112 -4.5867 1.00000
113 -4.5761 1.00000
114 -4.5586 1.00000
115 -4.5218 1.00000
116 -4.5112 1.00000
117 -4.4714 1.00000
118 -4.3887 1.00000
119 -4.3825 1.00000
120 -4.3649 1.00000
121 -4.3444 1.00000
122 -4.3351 1.00000
123 -4.2743 1.00000
124 -4.2611 1.00000
125 -4.2387 1.00000
126 -4.1858 1.00000
127 -4.1790 1.00000
128 -4.1770 1.00000
129 -4.1694 1.00000
130 -4.1484 1.00000
131 -4.1125 1.00000
132 -4.0764 1.00000
133 -4.0709 1.00000
134 -4.0688 1.00000
135 -4.0606 1.00000
136 -4.0489 1.00000
137 -4.0213 1.00000
138 -4.0114 1.00000
139 -3.9990 1.00000
140 -3.9737 1.00000
141 -3.9659 1.00000
142 -3.9448 1.00000
143 -3.9417 1.00000
144 -3.9053 1.00000
145 -3.8952 1.00000
146 -3.8643 1.00000
147 -3.7930 1.00000
148 -3.7796 1.00000
149 -3.7709 1.00000
150 -3.7627 1.00000
151 -3.7528 1.00000
152 -3.7490 1.00000
153 -3.7340 1.00000
154 -3.6935 1.00000
155 -3.6794 1.00000
156 -3.6636 1.00000
157 -3.6439 1.00000
158 -3.6388 1.00000
159 -3.6143 1.00000
160 -3.6070 1.00000
161 -3.5733 1.00000
162 -3.5693 1.00000
163 -3.5630 1.00000
164 -3.5565 1.00000
165 -3.5490 1.00000
166 -3.5383 1.00000
167 -3.5198 1.00000
168 -3.5158 1.00000
169 -3.5042 1.00000
170 -3.5012 1.00000
171 -3.4546 1.00000
172 -3.4490 1.00000
173 -3.4388 1.00000
174 -3.4190 1.00000
175 -3.4055 1.00000
176 -3.4012 1.00000
177 -3.3866 1.00000
178 -3.3761 1.00000
179 -3.3628 1.00000
180 -3.3613 1.00000
181 -3.3522 1.00000
182 -3.3104 1.00000
183 -3.2914 1.00000
184 -3.2768 1.00000
185 -3.2629 1.00000
186 -3.2468 1.00000
187 -3.2364 1.00000
188 -3.2242 1.00000
189 -3.2215 1.00000
190 -3.2126 1.00000
191 -3.2059 1.00000
192 -3.1978 1.00000
193 -3.1903 1.00000
194 -3.1757 1.00000
195 -3.1671 1.00000
196 -3.1633 1.00000
197 -3.1514 1.00000
198 -3.1142 1.00000
199 -3.1019 1.00000
200 -3.0180 1.00000
201 -3.0047 1.00000
202 -2.9975 1.00000
203 -2.9760 1.00000
204 -2.9260 1.00000
205 -2.9162 1.00000
206 -2.9018 1.00000
207 -2.8973 1.00000
208 -2.8868 1.00000
209 -2.8645 1.00000
210 -2.8015 1.00000
211 -2.7841 1.00000
212 -2.7805 1.00000
213 -2.7741 1.00000
214 -2.7628 1.00000
215 -2.6326 1.00000
216 -2.6206 1.00000
217 -2.6160 1.00000
218 -2.6080 1.00000
219 -2.5884 1.00000
220 -2.5686 1.00000
221 -2.4613 1.00000
222 -2.4531 1.00000
223 -2.4482 1.00000
224 -2.4432 1.00000
225 -2.4367 1.00000
226 -2.4328 1.00000
227 -2.4285 1.00000
228 -2.4241 1.00000
229 -2.4151 1.00000
230 -2.4110 1.00000
231 -2.4035 1.00000
232 -2.3733 1.00000
233 -2.3517 1.00000
234 -2.3409 1.00000
235 -2.3304 1.00000
236 -2.3230 1.00000
237 -2.2458 1.00000
238 -2.2430 1.00000
239 -2.2297 1.00000
240 -2.2212 1.00000
241 -2.1925 1.00000
242 -2.1824 1.00000
243 -2.1658 1.00000
244 -2.1203 1.00000
245 -2.0760 1.00000
246 -2.0538 1.00000
247 -2.0344 1.00000
248 -2.0200 1.00000
249 -1.9892 1.00000
250 -1.9788 1.00000
251 -1.9585 1.00000
252 -1.9539 1.00000
253 -1.8740 1.00000
254 -1.8582 1.00000
255 -1.8514 1.00000
256 -1.8333 1.00000
257 -1.7785 1.00000
258 -1.7696 1.00000
259 -1.6877 1.00000
260 -1.6655 1.00000
261 -1.6610 1.00000
262 -1.6484 1.00000
263 -1.6387 1.00000
264 -1.6276 1.00000
265 -1.6206 1.00000
266 -1.5845 1.00000
267 -1.5761 1.00000
268 -1.4908 1.00000
269 -1.4809 1.00000
270 -1.4653 1.00000
271 -1.4618 1.00000
272 -1.4530 1.00000
273 -1.4419 1.00000
274 -1.4049 1.00000
275 -1.3955 1.00000
276 -1.3800 1.00000
277 -1.3715 1.00000
278 -1.3675 1.00000
279 -1.3634 1.00000
280 -1.3589 1.00000
281 -1.3360 1.00000
282 -1.3259 1.00000
283 -1.3171 1.00000
284 -1.2947 1.00000
285 -1.2715 1.00000
286 -1.2620 1.00000
287 -1.2428 1.00000
288 -1.2106 1.00000
289 -1.1953 1.00000
290 -1.1711 1.00000
291 -1.1648 1.00000
292 -1.1171 1.00000
293 -1.1078 1.00000
294 -1.1057 1.00000
295 -1.1021 1.00000
296 -1.0820 1.00000
297 -1.0510 1.00000
298 -0.9478 1.00000
299 -0.9347 1.00000
300 -0.9103 1.00000
301 -0.8958 1.00000
302 -0.8845 1.00000
303 -0.8775 1.00000
304 -0.8616 1.00000
305 -0.8324 1.00000
306 -0.8148 1.00000
307 -0.7742 1.00000
308 -0.7666 1.00000
309 -0.7481 1.00000
310 -0.7102 1.00000
311 -0.6982 1.00000
312 -0.6949 1.00000
313 -0.6788 1.00000
314 -0.6458 1.00000
315 -0.6286 1.00000
316 -0.6269 1.00000
317 -0.5858 1.00000
318 -0.5793 1.00000
319 -0.5710 1.00000
320 -0.5566 1.00000
321 -0.5187 1.00000
322 -0.5121 1.00000
323 -0.4787 1.00000
324 -0.4704 1.00000
325 -0.4546 1.00000
326 -0.4481 1.00000
327 -0.4441 1.00000
328 -0.4354 1.00001
329 -0.4305 1.00001
330 -0.3996 1.00044
331 -0.3963 1.00061
332 -0.3890 1.00120
333 -0.3850 1.00170
334 -0.3719 1.00477
335 -0.3703 1.00537
336 -0.3238 1.03523
337 -0.2818 0.77504
338 -0.2583 0.39690
339 -0.2513 0.28597
340 -0.2397 0.13325
341 -0.2010 -0.03518
342 -0.1921 -0.02993
343 -0.1875 -0.02591
344 -0.1842 -0.02287
345 -0.1779 -0.01724
346 -0.1720 -0.01266
347 -0.1524 -0.00342
348 -0.1515 -0.00319
349 -0.0285 -0.00000
350 0.0024 -0.00000
351 0.0030 -0.00000
352 0.0412 -0.00000
353 0.0496 -0.00000
354 0.0686 -0.00000
355 0.0764 -0.00000
356 0.0777 -0.00000
357 0.2766 -0.00000
358 0.3886 -0.00000
359 0.4093 -0.00000
360 0.4110 -0.00000
361 0.5130 -0.00000
362 0.5548 -0.00000
363 0.5833 -0.00000
364 0.5914 -0.00000
365 0.6760 -0.00000
366 1.2183 0.00000
367 1.3412 0.00000
368 1.3476 0.00000
369 1.4138 0.00000
370 1.5143 0.00000
371 1.5997 0.00000
372 1.6414 0.00000
373 1.6968 0.00000
374 1.7161 0.00000
375 1.7202 0.00000
376 1.8192 0.00000
377 1.9282 0.00000
378 2.0354 0.00000
379 2.0468 0.00000
380 2.2171 0.00000
381 2.2268 0.00000
382 2.6882 0.00000
383 2.7109 0.00000
384 2.7301 0.00000
385 2.7613 0.00000
386 2.9140 0.00000
387 3.0240 0.00000
388 3.2608 0.00000
389 3.2625 0.00000
390 3.2936 0.00000
391 3.3175 0.00000
392 3.7140 0.00000
393 3.7492 0.00000
394 3.8515 0.00000
395 3.9143 0.00000
396 3.9888 0.00000
397 4.0338 0.00000
398 4.0634 0.00000
399 4.1822 0.00000
400 4.2007 0.00000
401 4.7399 0.00000
402 4.9846 0.00000
403 4.9949 0.00000
404 5.0511 0.00000
405 5.1460 0.00000
406 5.1804 0.00000
407 5.2282 0.00000
408 5.3217 0.00000
409 5.3541 0.00000
410 5.3965 0.00000
411 5.4131 0.00000
412 5.4828 0.00000
413 5.6407 0.00000
414 5.6489 0.00000
415 5.6930 0.00000
416 5.7482 0.00000
417 5.8619 0.00000
418 5.8767 0.00000
419 5.9059 0.00000
420 5.9272 0.00000
421 5.9321 0.00000
422 5.9356 0.00000
423 5.9512 0.00000
424 5.9988 0.00000
425 6.0486 0.00000
426 6.1151 0.00000
427 6.2207 0.00000
428 6.2836 0.00000
429 6.4123 0.00000
430 6.4453 0.00000
431 6.4884 0.00000
432 6.5306 0.00000
433 6.6338 0.00000
434 6.6624 0.00000
435 6.7059 0.00000
436 6.7184 0.00000
437 6.7383 0.00000
438 6.7645 0.00000
439 6.7961 0.00000
440 6.8441 0.00000
441 6.8541 0.00000
442 6.8990 0.00000
443 6.9290 0.00000
444 6.9699 0.00000
445 6.9801 0.00000
446 7.1677 0.00000
447 7.2720 0.00000
448 7.2997 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1564 1.00000
2 -22.2095 1.00000
3 -21.5073 1.00000
4 -20.6987 1.00000
5 -10.2070 1.00000
6 -9.8128 1.00000
7 -9.6263 1.00000
8 -9.4526 1.00000
9 -8.9466 1.00000
10 -8.3381 1.00000
11 -8.3340 1.00000
12 -8.2789 1.00000
13 -7.6462 1.00000
14 -7.4526 1.00000
15 -7.4437 1.00000
16 -7.3736 1.00000
17 -7.3169 1.00000
18 -7.1475 1.00000
19 -7.1212 1.00000
20 -7.1126 1.00000
21 -7.1086 1.00000
22 -7.0961 1.00000
23 -6.9308 1.00000
24 -6.9273 1.00000
25 -6.8726 1.00000
26 -6.7739 1.00000
27 -6.7672 1.00000
28 -6.7422 1.00000
29 -6.7077 1.00000
30 -6.7029 1.00000
31 -6.6504 1.00000
32 -6.6066 1.00000
33 -6.5753 1.00000
34 -6.5669 1.00000
35 -6.4883 1.00000
36 -6.4856 1.00000
37 -6.4813 1.00000
38 -6.3824 1.00000
39 -6.3696 1.00000
40 -6.3655 1.00000
41 -6.3445 1.00000
42 -6.3383 1.00000
43 -6.3162 1.00000
44 -6.2848 1.00000
45 -6.2381 1.00000
46 -6.2317 1.00000
47 -6.2200 1.00000
48 -6.1865 1.00000
49 -6.1281 1.00000
50 -6.1244 1.00000
51 -6.0640 1.00000
52 -6.0560 1.00000
53 -6.0380 1.00000
54 -6.0316 1.00000
55 -6.0178 1.00000
56 -6.0155 1.00000
57 -6.0021 1.00000
58 -5.9894 1.00000
59 -5.9676 1.00000
60 -5.9647 1.00000
61 -5.9608 1.00000
62 -5.9585 1.00000
63 -5.9534 1.00000
64 -5.9488 1.00000
65 -5.8872 1.00000
66 -5.8787 1.00000
67 -5.8213 1.00000
68 -5.7974 1.00000
69 -5.7708 1.00000
70 -5.7386 1.00000
71 -5.7025 1.00000
72 -5.6732 1.00000
73 -5.6280 1.00000
74 -5.6172 1.00000
75 -5.6163 1.00000
76 -5.5631 1.00000
77 -5.5406 1.00000
78 -5.5342 1.00000
79 -5.4268 1.00000
80 -5.4237 1.00000
81 -5.3153 1.00000
82 -5.3115 1.00000
83 -5.2481 1.00000
84 -5.2431 1.00000
85 -5.2089 1.00000
86 -5.1990 1.00000
87 -5.1934 1.00000
88 -5.1002 1.00000
89 -5.0953 1.00000
90 -5.0792 1.00000
91 -5.0731 1.00000
92 -5.0306 1.00000
93 -5.0220 1.00000
94 -5.0058 1.00000
95 -5.0018 1.00000
96 -4.9861 1.00000
97 -4.9090 1.00000
98 -4.9049 1.00000
99 -4.8601 1.00000
100 -4.8450 1.00000
101 -4.8246 1.00000
102 -4.8027 1.00000
103 -4.7890 1.00000
104 -4.7613 1.00000
105 -4.7597 1.00000
106 -4.7416 1.00000
107 -4.7298 1.00000
108 -4.6703 1.00000
109 -4.6400 1.00000
110 -4.6339 1.00000
111 -4.6086 1.00000
112 -4.5972 1.00000
113 -4.5805 1.00000
114 -4.5561 1.00000
115 -4.5228 1.00000
116 -4.5113 1.00000
117 -4.4726 1.00000
118 -4.3904 1.00000
119 -4.3822 1.00000
120 -4.3695 1.00000
121 -4.3480 1.00000
122 -4.3313 1.00000
123 -4.2782 1.00000
124 -4.2548 1.00000
125 -4.2270 1.00000
126 -4.1862 1.00000
127 -4.1775 1.00000
128 -4.1708 1.00000
129 -4.1567 1.00000
130 -4.1463 1.00000
131 -4.1324 1.00000
132 -4.0769 1.00000
133 -4.0693 1.00000
134 -4.0681 1.00000
135 -4.0650 1.00000
136 -4.0519 1.00000
137 -4.0190 1.00000
138 -4.0105 1.00000
139 -3.9982 1.00000
140 -3.9790 1.00000
141 -3.9620 1.00000
142 -3.9466 1.00000
143 -3.9354 1.00000
144 -3.8983 1.00000
145 -3.8802 1.00000
146 -3.8773 1.00000
147 -3.7885 1.00000
148 -3.7801 1.00000
149 -3.7702 1.00000
150 -3.7627 1.00000
151 -3.7537 1.00000
152 -3.7504 1.00000
153 -3.7322 1.00000
154 -3.6930 1.00000
155 -3.6800 1.00000
156 -3.6646 1.00000
157 -3.6435 1.00000
158 -3.6407 1.00000
159 -3.6117 1.00000
160 -3.6091 1.00000
161 -3.5757 1.00000
162 -3.5698 1.00000
163 -3.5668 1.00000
164 -3.5560 1.00000
165 -3.5505 1.00000
166 -3.5388 1.00000
167 -3.5295 1.00000
168 -3.5187 1.00000
169 -3.5072 1.00000
170 -3.4965 1.00000
171 -3.4554 1.00000
172 -3.4497 1.00000
173 -3.4250 1.00000
174 -3.4197 1.00000
175 -3.4142 1.00000
176 -3.4029 1.00000
177 -3.3870 1.00000
178 -3.3833 1.00000
179 -3.3669 1.00000
180 -3.3598 1.00000
181 -3.3561 1.00000
182 -3.3038 1.00000
183 -3.2945 1.00000
184 -3.2777 1.00000
185 -3.2599 1.00000
186 -3.2552 1.00000
187 -3.2371 1.00000
188 -3.2243 1.00000
189 -3.2216 1.00000
190 -3.2089 1.00000
191 -3.2025 1.00000
192 -3.1963 1.00000
193 -3.1871 1.00000
194 -3.1740 1.00000
195 -3.1708 1.00000
196 -3.1627 1.00000
197 -3.1526 1.00000
198 -3.1144 1.00000
199 -3.1017 1.00000
200 -3.0151 1.00000
201 -3.0007 1.00000
202 -2.9941 1.00000
203 -2.9912 1.00000
204 -2.9261 1.00000
205 -2.9118 1.00000
206 -2.9046 1.00000
207 -2.8916 1.00000
208 -2.8896 1.00000
209 -2.8582 1.00000
210 -2.8001 1.00000
211 -2.7812 1.00000
212 -2.7762 1.00000
213 -2.7704 1.00000
214 -2.7628 1.00000
215 -2.6304 1.00000
216 -2.6234 1.00000
217 -2.6148 1.00000
218 -2.6111 1.00000
219 -2.5975 1.00000
220 -2.5701 1.00000
221 -2.4577 1.00000
222 -2.4560 1.00000
223 -2.4496 1.00000
224 -2.4441 1.00000
225 -2.4369 1.00000
226 -2.4352 1.00000
227 -2.4268 1.00000
228 -2.4253 1.00000
229 -2.4215 1.00000
230 -2.4148 1.00000
231 -2.3979 1.00000
232 -2.3745 1.00000
233 -2.3543 1.00000
234 -2.3378 1.00000
235 -2.3290 1.00000
236 -2.3216 1.00000
237 -2.2435 1.00000
238 -2.2380 1.00000
239 -2.2318 1.00000
240 -2.2294 1.00000
241 -2.1931 1.00000
242 -2.1755 1.00000
243 -2.1600 1.00000
244 -2.1143 1.00000
245 -2.0771 1.00000
246 -2.0578 1.00000
247 -2.0339 1.00000
248 -2.0230 1.00000
249 -1.9875 1.00000
250 -1.9765 1.00000
251 -1.9593 1.00000
252 -1.9519 1.00000
253 -1.8709 1.00000
254 -1.8645 1.00000
255 -1.8527 1.00000
256 -1.8354 1.00000
257 -1.7746 1.00000
258 -1.7714 1.00000
259 -1.6832 1.00000
260 -1.6712 1.00000
261 -1.6625 1.00000
262 -1.6457 1.00000
263 -1.6341 1.00000
264 -1.6262 1.00000
265 -1.6213 1.00000
266 -1.5861 1.00000
267 -1.5771 1.00000
268 -1.4922 1.00000
269 -1.4784 1.00000
270 -1.4633 1.00000
271 -1.4611 1.00000
272 -1.4513 1.00000
273 -1.4450 1.00000
274 -1.4039 1.00000
275 -1.3990 1.00000
276 -1.3824 1.00000
277 -1.3766 1.00000
278 -1.3677 1.00000
279 -1.3624 1.00000
280 -1.3570 1.00000
281 -1.3359 1.00000
282 -1.3273 1.00000
283 -1.3194 1.00000
284 -1.2959 1.00000
285 -1.2722 1.00000
286 -1.2605 1.00000
287 -1.2455 1.00000
288 -1.2120 1.00000
289 -1.1880 1.00000
290 -1.1702 1.00000
291 -1.1658 1.00000
292 -1.1164 1.00000
293 -1.1077 1.00000
294 -1.1058 1.00000
295 -1.1010 1.00000
296 -1.0825 1.00000
297 -1.0551 1.00000
298 -0.9494 1.00000
299 -0.9351 1.00000
300 -0.9077 1.00000
301 -0.8952 1.00000
302 -0.8818 1.00000
303 -0.8787 1.00000
304 -0.8618 1.00000
305 -0.8340 1.00000
306 -0.8111 1.00000
307 -0.7791 1.00000
308 -0.7686 1.00000
309 -0.7474 1.00000
310 -0.7105 1.00000
311 -0.6968 1.00000
312 -0.6952 1.00000
313 -0.6765 1.00000
314 -0.6468 1.00000
315 -0.6284 1.00000
316 -0.6241 1.00000
317 -0.5846 1.00000
318 -0.5782 1.00000
319 -0.5715 1.00000
320 -0.5591 1.00000
321 -0.5165 1.00000
322 -0.5137 1.00000
323 -0.4784 1.00000
324 -0.4760 1.00000
325 -0.4527 1.00000
326 -0.4491 1.00000
327 -0.4424 1.00000
328 -0.4345 1.00001
329 -0.4318 1.00001
330 -0.3987 1.00049
331 -0.3958 1.00064
332 -0.3889 1.00121
333 -0.3869 1.00144
334 -0.3708 1.00516
335 -0.3658 1.00731
336 -0.3207 1.03371
337 -0.2809 0.76253
338 -0.2557 0.35457
339 -0.2492 0.25484
340 -0.2380 0.11533
341 -0.1996 -0.03473
342 -0.1913 -0.02929
343 -0.1876 -0.02599
344 -0.1826 -0.02141
345 -0.1794 -0.01850
346 -0.1757 -0.01548
347 -0.1534 -0.00369
348 -0.1508 -0.00302
349 -0.0301 -0.00000
350 -0.0004 -0.00000
351 0.0026 -0.00000
352 0.0396 -0.00000
353 0.0495 -0.00000
354 0.0687 -0.00000
355 0.0760 -0.00000
356 0.0788 -0.00000
357 0.2795 -0.00000
358 0.3887 -0.00000
359 0.4083 -0.00000
360 0.4111 -0.00000
361 0.5116 -0.00000
362 0.5558 -0.00000
363 0.5826 -0.00000
364 0.5941 -0.00000
365 0.6797 -0.00000
366 1.2162 0.00000
367 1.3408 0.00000
368 1.3483 0.00000
369 1.4193 0.00000
370 1.5115 0.00000
371 1.5985 0.00000
372 1.6352 0.00000
373 1.6984 0.00000
374 1.7156 0.00000
375 1.7187 0.00000
376 1.8168 0.00000
377 1.9360 0.00000
378 2.0370 0.00000
379 2.0426 0.00000
380 2.2180 0.00000
381 2.2231 0.00000
382 2.6854 0.00000
383 2.7180 0.00000
384 2.7245 0.00000
385 2.7638 0.00000
386 2.9174 0.00000
387 3.0090 0.00000
388 3.2615 0.00000
389 3.2629 0.00000
390 3.2957 0.00000
391 3.3133 0.00000
392 3.7087 0.00000
393 3.7489 0.00000
394 3.8772 0.00000
395 3.9061 0.00000
396 3.9791 0.00000
397 4.0352 0.00000
398 4.0767 0.00000
399 4.1837 0.00000
400 4.1999 0.00000
401 4.7105 0.00000
402 4.9906 0.00000
403 4.9946 0.00000
404 5.0752 0.00000
405 5.1226 0.00000
406 5.1735 0.00000
407 5.2123 0.00000
408 5.3385 0.00000
409 5.3889 0.00000
410 5.4023 0.00000
411 5.4499 0.00000
412 5.4847 0.00000
413 5.6082 0.00000
414 5.6791 0.00000
415 5.7106 0.00000
416 5.7532 0.00000
417 5.8459 0.00000
418 5.8799 0.00000
419 5.9191 0.00000
420 5.9236 0.00000
421 5.9309 0.00000
422 5.9406 0.00000
423 5.9715 0.00000
424 6.0072 0.00000
425 6.0239 0.00000
426 6.0778 0.00000
427 6.1708 0.00000
428 6.2591 0.00000
429 6.3716 0.00000
430 6.4484 0.00000
431 6.4748 0.00000
432 6.5162 0.00000
433 6.6095 0.00000
434 6.6680 0.00000
435 6.7014 0.00000
436 6.7064 0.00000
437 6.7371 0.00000
438 6.7717 0.00000
439 6.8031 0.00000
440 6.8305 0.00000
441 6.8627 0.00000
442 6.9078 0.00000
443 6.9263 0.00000
444 6.9777 0.00000
445 7.0390 0.00000
446 7.1125 0.00000
447 7.2348 0.00000
448 7.2763 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1564 1.00000
2 -22.2095 1.00000
3 -21.5073 1.00000
4 -20.6987 1.00000
5 -10.2070 1.00000
6 -9.8130 1.00000
7 -9.6264 1.00000
8 -9.4526 1.00000
9 -8.9467 1.00000
10 -8.3364 1.00000
11 -8.3345 1.00000
12 -8.2791 1.00000
13 -7.6481 1.00000
14 -7.4488 1.00000
15 -7.4448 1.00000
16 -7.3733 1.00000
17 -7.3127 1.00000
18 -7.1458 1.00000
19 -7.1211 1.00000
20 -7.1163 1.00000
21 -7.1085 1.00000
22 -7.1009 1.00000
23 -6.9337 1.00000
24 -6.9258 1.00000
25 -6.8729 1.00000
26 -6.7719 1.00000
27 -6.7691 1.00000
28 -6.7430 1.00000
29 -6.7081 1.00000
30 -6.7024 1.00000
31 -6.6495 1.00000
32 -6.6071 1.00000
33 -6.5863 1.00000
34 -6.5580 1.00000
35 -6.4867 1.00000
36 -6.4835 1.00000
37 -6.4764 1.00000
38 -6.3782 1.00000
39 -6.3720 1.00000
40 -6.3666 1.00000
41 -6.3458 1.00000
42 -6.3427 1.00000
43 -6.3157 1.00000
44 -6.2838 1.00000
45 -6.2371 1.00000
46 -6.2325 1.00000
47 -6.2178 1.00000
48 -6.1841 1.00000
49 -6.1317 1.00000
50 -6.1269 1.00000
51 -6.0557 1.00000
52 -6.0528 1.00000
53 -6.0411 1.00000
54 -6.0311 1.00000
55 -6.0179 1.00000
56 -6.0165 1.00000
57 -5.9931 1.00000
58 -5.9895 1.00000
59 -5.9786 1.00000
60 -5.9673 1.00000
61 -5.9644 1.00000
62 -5.9564 1.00000
63 -5.9509 1.00000
64 -5.9482 1.00000
65 -5.8851 1.00000
66 -5.8817 1.00000
67 -5.8190 1.00000
68 -5.7965 1.00000
69 -5.7739 1.00000
70 -5.7414 1.00000
71 -5.7050 1.00000
72 -5.6682 1.00000
73 -5.6270 1.00000
74 -5.6199 1.00000
75 -5.6164 1.00000
76 -5.5591 1.00000
77 -5.5419 1.00000
78 -5.5358 1.00000
79 -5.4241 1.00000
80 -5.4220 1.00000
81 -5.3152 1.00000
82 -5.3094 1.00000
83 -5.2542 1.00000
84 -5.2487 1.00000
85 -5.2126 1.00000
86 -5.1998 1.00000
87 -5.1872 1.00000
88 -5.1034 1.00000
89 -5.0953 1.00000
90 -5.0812 1.00000
91 -5.0745 1.00000
92 -5.0340 1.00000
93 -5.0224 1.00000
94 -5.0101 1.00000
95 -5.0024 1.00000
96 -4.9681 1.00000
97 -4.9241 1.00000
98 -4.9042 1.00000
99 -4.8694 1.00000
100 -4.8443 1.00000
101 -4.8038 1.00000
102 -4.7937 1.00000
103 -4.7872 1.00000
104 -4.7618 1.00000
105 -4.7573 1.00000
106 -4.7359 1.00000
107 -4.7241 1.00000
108 -4.6850 1.00000
109 -4.6433 1.00000
110 -4.6313 1.00000
111 -4.6098 1.00000
112 -4.6060 1.00000
113 -4.5791 1.00000
114 -4.5589 1.00000
115 -4.5234 1.00000
116 -4.5069 1.00000
117 -4.4644 1.00000
118 -4.3941 1.00000
119 -4.3840 1.00000
120 -4.3781 1.00000
121 -4.3462 1.00000
122 -4.3303 1.00000
123 -4.2739 1.00000
124 -4.2548 1.00000
125 -4.2193 1.00000
126 -4.1866 1.00000
127 -4.1751 1.00000
128 -4.1733 1.00000
129 -4.1611 1.00000
130 -4.1452 1.00000
131 -4.1323 1.00000
132 -4.0791 1.00000
133 -4.0704 1.00000
134 -4.0682 1.00000
135 -4.0588 1.00000
136 -4.0485 1.00000
137 -4.0121 1.00000
138 -4.0059 1.00000
139 -4.0032 1.00000
140 -3.9768 1.00000
141 -3.9664 1.00000
142 -3.9480 1.00000
143 -3.9426 1.00000
144 -3.9078 1.00000
145 -3.8963 1.00000
146 -3.8708 1.00000
147 -3.7908 1.00000
148 -3.7770 1.00000
149 -3.7732 1.00000
150 -3.7613 1.00000
151 -3.7511 1.00000
152 -3.7482 1.00000
153 -3.7320 1.00000
154 -3.6871 1.00000
155 -3.6797 1.00000
156 -3.6622 1.00000
157 -3.6460 1.00000
158 -3.6424 1.00000
159 -3.6156 1.00000
160 -3.6052 1.00000
161 -3.5779 1.00000
162 -3.5711 1.00000
163 -3.5656 1.00000
164 -3.5579 1.00000
165 -3.5502 1.00000
166 -3.5435 1.00000
167 -3.5310 1.00000
168 -3.5204 1.00000
169 -3.5055 1.00000
170 -3.4983 1.00000
171 -3.4564 1.00000
172 -3.4513 1.00000
173 -3.4291 1.00000
174 -3.4150 1.00000
175 -3.4101 1.00000
176 -3.4023 1.00000
177 -3.3908 1.00000
178 -3.3823 1.00000
179 -3.3658 1.00000
180 -3.3588 1.00000
181 -3.3555 1.00000
182 -3.3059 1.00000
183 -3.2974 1.00000
184 -3.2778 1.00000
185 -3.2576 1.00000
186 -3.2475 1.00000
187 -3.2366 1.00000
188 -3.2244 1.00000
189 -3.2184 1.00000
190 -3.2117 1.00000
191 -3.2076 1.00000
192 -3.1918 1.00000
193 -3.1846 1.00000
194 -3.1705 1.00000
195 -3.1645 1.00000
196 -3.1601 1.00000
197 -3.1501 1.00000
198 -3.1261 1.00000
199 -3.1023 1.00000
200 -3.0075 1.00000
201 -3.0046 1.00000
202 -2.9960 1.00000
203 -2.9851 1.00000
204 -2.9248 1.00000
205 -2.9170 1.00000
206 -2.9040 1.00000
207 -2.8925 1.00000
208 -2.8852 1.00000
209 -2.8702 1.00000
210 -2.8019 1.00000
211 -2.7831 1.00000
212 -2.7792 1.00000
213 -2.7769 1.00000
214 -2.7602 1.00000
215 -2.6307 1.00000
216 -2.6245 1.00000
217 -2.6158 1.00000
218 -2.6101 1.00000
219 -2.5992 1.00000
220 -2.5597 1.00000
221 -2.4621 1.00000
222 -2.4550 1.00000
223 -2.4461 1.00000
224 -2.4404 1.00000
225 -2.4361 1.00000
226 -2.4327 1.00000
227 -2.4301 1.00000
228 -2.4252 1.00000
229 -2.4205 1.00000
230 -2.4154 1.00000
231 -2.3909 1.00000
232 -2.3736 1.00000
233 -2.3514 1.00000
234 -2.3405 1.00000
235 -2.3282 1.00000
236 -2.3219 1.00000
237 -2.2462 1.00000
238 -2.2415 1.00000
239 -2.2289 1.00000
240 -2.2271 1.00000
241 -2.1931 1.00000
242 -2.1704 1.00000
243 -2.1621 1.00000
244 -2.1252 1.00000
245 -2.0695 1.00000
246 -2.0558 1.00000
247 -2.0309 1.00000
248 -2.0248 1.00000
249 -1.9840 1.00000
250 -1.9731 1.00000
251 -1.9649 1.00000
252 -1.9581 1.00000
253 -1.8707 1.00000
254 -1.8633 1.00000
255 -1.8473 1.00000
256 -1.8415 1.00000
257 -1.7752 1.00000
258 -1.7685 1.00000
259 -1.6886 1.00000
260 -1.6691 1.00000
261 -1.6640 1.00000
262 -1.6438 1.00000
263 -1.6380 1.00000
264 -1.6237 1.00000
265 -1.6203 1.00000
266 -1.5859 1.00000
267 -1.5769 1.00000
268 -1.4889 1.00000
269 -1.4820 1.00000
270 -1.4678 1.00000
271 -1.4600 1.00000
272 -1.4545 1.00000
273 -1.4445 1.00000
274 -1.4014 1.00000
275 -1.3957 1.00000
276 -1.3813 1.00000
277 -1.3699 1.00000
278 -1.3652 1.00000
279 -1.3623 1.00000
280 -1.3567 1.00000
281 -1.3340 1.00000
282 -1.3275 1.00000
283 -1.3214 1.00000
284 -1.2942 1.00000
285 -1.2717 1.00000
286 -1.2600 1.00000
287 -1.2450 1.00000
288 -1.2139 1.00000
289 -1.1997 1.00000
290 -1.1696 1.00000
291 -1.1669 1.00000
292 -1.1154 1.00000
293 -1.1081 1.00000
294 -1.1026 1.00000
295 -1.1005 1.00000
296 -1.0816 1.00000
297 -1.0537 1.00000
298 -0.9471 1.00000
299 -0.9353 1.00000
300 -0.9192 1.00000
301 -0.8930 1.00000
302 -0.8834 1.00000
303 -0.8789 1.00000
304 -0.8472 1.00000
305 -0.8327 1.00000
306 -0.8172 1.00000
307 -0.7759 1.00000
308 -0.7672 1.00000
309 -0.7471 1.00000
310 -0.7080 1.00000
311 -0.6968 1.00000
312 -0.6946 1.00000
313 -0.6804 1.00000
314 -0.6468 1.00000
315 -0.6299 1.00000
316 -0.6289 1.00000
317 -0.5821 1.00000
318 -0.5785 1.00000
319 -0.5738 1.00000
320 -0.5595 1.00000
321 -0.5174 1.00000
322 -0.5135 1.00000
323 -0.4806 1.00000
324 -0.4711 1.00000
325 -0.4581 1.00000
326 -0.4507 1.00000
327 -0.4435 1.00000
328 -0.4334 1.00001
329 -0.4285 1.00002
330 -0.3975 1.00055
331 -0.3962 1.00062
332 -0.3876 1.00135
333 -0.3863 1.00152
334 -0.3732 1.00436
335 -0.3657 1.00736
336 -0.3281 1.03512
337 -0.2796 0.74476
338 -0.2565 0.36791
339 -0.2482 0.24134
340 -0.2390 0.12586
341 -0.1988 -0.03440
342 -0.1908 -0.02887
343 -0.1835 -0.02227
344 -0.1823 -0.02110
345 -0.1766 -0.01616
346 -0.1716 -0.01237
347 -0.1536 -0.00375
348 -0.1499 -0.00282
349 -0.0185 -0.00000
350 0.0027 -0.00000
351 0.0065 -0.00000
352 0.0350 -0.00000
353 0.0464 -0.00000
354 0.0637 -0.00000
355 0.0761 -0.00000
356 0.0774 -0.00000
357 0.2729 -0.00000
358 0.3936 -0.00000
359 0.4097 -0.00000
360 0.4106 -0.00000
361 0.5162 -0.00000
362 0.5463 -0.00000
363 0.5846 -0.00000
364 0.5912 -0.00000
365 0.6710 -0.00000
366 1.2197 0.00000
367 1.3443 0.00000
368 1.3474 0.00000
369 1.4062 0.00000
370 1.5085 0.00000
371 1.5942 0.00000
372 1.6517 0.00000
373 1.6983 0.00000
374 1.7151 0.00000
375 1.7185 0.00000
376 1.8411 0.00000
377 1.9163 0.00000
378 2.0341 0.00000
379 2.0416 0.00000
380 2.2164 0.00000
381 2.2229 0.00000
382 2.6929 0.00000
383 2.7112 0.00000
384 2.7282 0.00000
385 2.7556 0.00000
386 2.9000 0.00000
387 3.0404 0.00000
388 3.2610 0.00000
389 3.2645 0.00000
390 3.2846 0.00000
391 3.3172 0.00000
392 3.7192 0.00000
393 3.7617 0.00000
394 3.8520 0.00000
395 3.8926 0.00000
396 3.9991 0.00000
397 4.0312 0.00000
398 4.0547 0.00000
399 4.1845 0.00000
400 4.2082 0.00000
401 4.7205 0.00000
402 4.9807 0.00000
403 4.9952 0.00000
404 5.0431 0.00000
405 5.1354 0.00000
406 5.1987 0.00000
407 5.2389 0.00000
408 5.3450 0.00000
409 5.3816 0.00000
410 5.3968 0.00000
411 5.4330 0.00000
412 5.4936 0.00000
413 5.6031 0.00000
414 5.6629 0.00000
415 5.7198 0.00000
416 5.7597 0.00000
417 5.8564 0.00000
418 5.8805 0.00000
419 5.8966 0.00000
420 5.9160 0.00000
421 5.9321 0.00000
422 5.9461 0.00000
423 5.9564 0.00000
424 5.9697 0.00000
425 6.0348 0.00000
426 6.0654 0.00000
427 6.1833 0.00000
428 6.2684 0.00000
429 6.3464 0.00000
430 6.4357 0.00000
431 6.4738 0.00000
432 6.5935 0.00000
433 6.6144 0.00000
434 6.6593 0.00000
435 6.6816 0.00000
436 6.7204 0.00000
437 6.7380 0.00000
438 6.7516 0.00000
439 6.8116 0.00000
440 6.8364 0.00000
441 6.8623 0.00000
442 6.9035 0.00000
443 6.9373 0.00000
444 7.0114 0.00000
445 7.0373 0.00000
446 7.1514 0.00000
447 7.2508 0.00000
448 7.3057 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1565 1.00000
2 -22.2096 1.00000
3 -21.5073 1.00000
4 -20.6987 1.00000
5 -10.2070 1.00000
6 -9.8129 1.00000
7 -9.4535 1.00000
8 -9.1675 1.00000
9 -9.1605 1.00000
10 -9.1558 1.00000
11 -7.8519 1.00000
12 -7.8307 1.00000
13 -7.8250 1.00000
14 -7.4704 1.00000
15 -7.4658 1.00000
16 -7.4562 1.00000
17 -7.3509 1.00000
18 -7.0032 1.00000
19 -6.9933 1.00000
20 -6.9880 1.00000
21 -6.9856 1.00000
22 -6.9834 1.00000
23 -6.9736 1.00000
24 -6.7129 1.00000
25 -6.7092 1.00000
26 -6.7028 1.00000
27 -6.7005 1.00000
28 -6.6952 1.00000
29 -6.6933 1.00000
30 -6.6686 1.00000
31 -6.6306 1.00000
32 -6.6259 1.00000
33 -6.6231 1.00000
34 -6.6215 1.00000
35 -6.6131 1.00000
36 -6.5982 1.00000
37 -6.4911 1.00000
38 -6.4876 1.00000
39 -6.4814 1.00000
40 -6.4759 1.00000
41 -6.4698 1.00000
42 -6.4595 1.00000
43 -6.4269 1.00000
44 -6.4225 1.00000
45 -6.4158 1.00000
46 -6.3160 1.00000
47 -6.2813 1.00000
48 -6.1835 1.00000
49 -6.1830 1.00000
50 -6.1788 1.00000
51 -6.1753 1.00000
52 -6.1734 1.00000
53 -6.1667 1.00000
54 -6.0626 1.00000
55 -6.0530 1.00000
56 -6.0458 1.00000
57 -6.0224 1.00000
58 -5.9943 1.00000
59 -5.9911 1.00000
60 -5.9880 1.00000
61 -5.9875 1.00000
62 -5.9847 1.00000
63 -5.7764 1.00000
64 -5.7029 1.00000
65 -5.6970 1.00000
66 -5.6915 1.00000
67 -5.6875 1.00000
68 -5.6858 1.00000
69 -5.6825 1.00000
70 -5.6808 1.00000
71 -5.6761 1.00000
72 -5.6526 1.00000
73 -5.6401 1.00000
74 -5.6354 1.00000
75 -5.5897 1.00000
76 -5.5550 1.00000
77 -5.5530 1.00000
78 -5.5453 1.00000
79 -5.5301 1.00000
80 -5.5258 1.00000
81 -5.5203 1.00000
82 -5.4273 1.00000
83 -5.4212 1.00000
84 -5.4028 1.00000
85 -5.2111 1.00000
86 -5.1960 1.00000
87 -5.1880 1.00000
88 -5.1047 1.00000
89 -5.0750 1.00000
90 -5.0730 1.00000
91 -5.0702 1.00000
92 -5.0668 1.00000
93 -5.0630 1.00000
94 -5.0539 1.00000
95 -5.0494 1.00000
96 -5.0445 1.00000
97 -5.0404 1.00000
98 -5.0221 1.00000
99 -4.9246 1.00000
100 -4.9163 1.00000
101 -4.9151 1.00000
102 -4.8217 1.00000
103 -4.7948 1.00000
104 -4.7324 1.00000
105 -4.7275 1.00000
106 -4.7205 1.00000
107 -4.7073 1.00000
108 -4.7034 1.00000
109 -4.6980 1.00000
110 -4.6539 1.00000
111 -4.5625 1.00000
112 -4.5600 1.00000
113 -4.5414 1.00000
114 -4.4492 1.00000
115 -4.4456 1.00000
116 -4.4162 1.00000
117 -4.3518 1.00000
118 -4.3454 1.00000
119 -4.3406 1.00000
120 -4.3370 1.00000
121 -4.3342 1.00000
122 -4.3330 1.00000
123 -4.3303 1.00000
124 -4.3264 1.00000
125 -4.3215 1.00000
126 -4.3193 1.00000
127 -4.3168 1.00000
128 -4.2908 1.00000
129 -4.2117 1.00000
130 -4.0648 1.00000
131 -4.0422 1.00000
132 -4.0368 1.00000
133 -4.0171 1.00000
134 -4.0143 1.00000
135 -4.0070 1.00000
136 -4.0034 1.00000
137 -3.9899 1.00000
138 -3.9744 1.00000
139 -3.9556 1.00000
140 -3.9440 1.00000
141 -3.8687 1.00000
142 -3.8646 1.00000
143 -3.8610 1.00000
144 -3.8569 1.00000
145 -3.8496 1.00000
146 -3.8481 1.00000
147 -3.7728 1.00000
148 -3.7684 1.00000
149 -3.7647 1.00000
150 -3.7603 1.00000
151 -3.7585 1.00000
152 -3.7560 1.00000
153 -3.7507 1.00000
154 -3.7317 1.00000
155 -3.7281 1.00000
156 -3.6987 1.00000
157 -3.6941 1.00000
158 -3.6832 1.00000
159 -3.6800 1.00000
160 -3.6661 1.00000
161 -3.6570 1.00000
162 -3.6213 1.00000
163 -3.6128 1.00000
164 -3.6010 1.00000
165 -3.5544 1.00000
166 -3.5491 1.00000
167 -3.5189 1.00000
168 -3.5008 1.00000
169 -3.4801 1.00000
170 -3.4745 1.00000
171 -3.4693 1.00000
172 -3.4642 1.00000
173 -3.4618 1.00000
174 -3.4585 1.00000
175 -3.4536 1.00000
176 -3.4493 1.00000
177 -3.4380 1.00000
178 -3.4298 1.00000
179 -3.4251 1.00000
180 -3.4133 1.00000
181 -3.3780 1.00000
182 -3.3765 1.00000
183 -3.3704 1.00000
184 -3.3311 1.00000
185 -3.3249 1.00000
186 -3.3140 1.00000
187 -3.2983 1.00000
188 -3.2950 1.00000
189 -3.2819 1.00000
190 -3.2425 1.00000
191 -3.2322 1.00000
192 -3.1668 1.00000
193 -3.1612 1.00000
194 -3.1462 1.00000
195 -3.1404 1.00000
196 -3.1309 1.00000
197 -3.0385 1.00000
198 -3.0353 1.00000
199 -3.0307 1.00000
200 -3.0287 1.00000
201 -3.0214 1.00000
202 -3.0023 1.00000
203 -2.9948 1.00000
204 -2.9650 1.00000
205 -2.9585 1.00000
206 -2.9274 1.00000
207 -2.8827 1.00000
208 -2.8586 1.00000
209 -2.8522 1.00000
210 -2.7635 1.00000
211 -2.7401 1.00000
212 -2.7341 1.00000
213 -2.4863 1.00000
214 -2.4752 1.00000
215 -2.4694 1.00000
216 -2.4153 1.00000
217 -2.4087 1.00000
218 -2.4023 1.00000
219 -2.3980 1.00000
220 -2.3939 1.00000
221 -2.3883 1.00000
222 -2.3669 1.00000
223 -2.3562 1.00000
224 -2.3503 1.00000
225 -2.3117 1.00000
226 -2.3075 1.00000
227 -2.2963 1.00000
228 -2.2778 1.00000
229 -2.2686 1.00000
230 -2.2555 1.00000
231 -2.2466 1.00000
232 -2.2417 1.00000
233 -2.2363 1.00000
234 -2.2251 1.00000
235 -2.2204 1.00000
236 -2.2043 1.00000
237 -2.1983 1.00000
238 -2.1660 1.00000
239 -2.1277 1.00000
240 -2.1189 1.00000
241 -2.1121 1.00000
242 -2.1088 1.00000
243 -2.1057 1.00000
244 -2.0983 1.00000
245 -2.0841 1.00000
246 -2.0634 1.00000
247 -1.9952 1.00000
248 -1.9854 1.00000
249 -1.9762 1.00000
250 -1.9725 1.00000
251 -1.9682 1.00000
252 -1.9626 1.00000
253 -1.9452 1.00000
254 -1.9384 1.00000
255 -1.9203 1.00000
256 -1.9177 1.00000
257 -1.9128 1.00000
258 -1.8921 1.00000
259 -1.8700 1.00000
260 -1.8644 1.00000
261 -1.8602 1.00000
262 -1.6466 1.00000
263 -1.6262 1.00000
264 -1.6043 1.00000
265 -1.5276 1.00000
266 -1.5216 1.00000
267 -1.5175 1.00000
268 -1.4748 1.00000
269 -1.4663 1.00000
270 -1.4620 1.00000
271 -1.4587 1.00000
272 -1.4551 1.00000
273 -1.4334 1.00000
274 -1.3673 1.00000
275 -1.3625 1.00000
276 -1.3437 1.00000
277 -1.2630 1.00000
278 -1.2538 1.00000
279 -1.2495 1.00000
280 -1.2436 1.00000
281 -1.2403 1.00000
282 -1.2355 1.00000
283 -1.2282 1.00000
284 -1.2196 1.00000
285 -1.1976 1.00000
286 -1.1411 1.00000
287 -1.1205 1.00000
288 -1.1074 1.00000
289 -1.0961 1.00000
290 -1.0931 1.00000
291 -1.0867 1.00000
292 -1.0803 1.00000
293 -1.0755 1.00000
294 -1.0712 1.00000
295 -1.0687 1.00000
296 -1.0638 1.00000
297 -1.0469 1.00000
298 -1.0390 1.00000
299 -1.0360 1.00000
300 -1.0280 1.00000
301 -0.9884 1.00000
302 -0.9712 1.00000
303 -0.9418 1.00000
304 -0.8725 1.00000
305 -0.8023 1.00000
306 -0.7940 1.00000
307 -0.7853 1.00000
308 -0.7757 1.00000
309 -0.7713 1.00000
310 -0.7313 1.00000
311 -0.6826 1.00000
312 -0.6765 1.00000
313 -0.6676 1.00000
314 -0.6090 1.00000
315 -0.5997 1.00000
316 -0.5955 1.00000
317 -0.5930 1.00000
318 -0.5853 1.00000
319 -0.5726 1.00000
320 -0.5656 1.00000
321 -0.5604 1.00000
322 -0.5407 1.00000
323 -0.5064 1.00000
324 -0.4990 1.00000
325 -0.4963 1.00000
326 -0.4916 1.00000
327 -0.4854 1.00000
328 -0.4725 1.00000
329 -0.4608 1.00000
330 -0.4547 1.00000
331 -0.4464 1.00000
332 -0.4410 1.00000
333 -0.4382 1.00001
334 -0.4348 1.00001
335 -0.4320 1.00001
336 -0.4277 1.00002
337 -0.4227 1.00004
338 -0.4182 1.00006
339 -0.4162 1.00008
340 -0.3963 1.00061
341 -0.3931 1.00083
342 -0.3805 1.00247
343 -0.2822 0.78060
344 -0.1572 -0.00487
345 -0.1532 -0.00364
346 -0.1469 -0.00221
347 -0.1430 -0.00158
348 -0.1402 -0.00124
349 -0.1220 -0.00021
350 -0.0982 -0.00001
351 -0.0943 -0.00001
352 -0.0711 -0.00000
353 0.1767 -0.00000
354 0.1806 -0.00000
355 0.1931 -0.00000
356 0.1975 -0.00000
357 0.1986 -0.00000
358 0.2049 -0.00000
359 0.4022 -0.00000
360 0.4121 -0.00000
361 0.4181 -0.00000
362 0.4241 -0.00000
363 0.4279 -0.00000
364 0.4290 -0.00000
365 0.5279 -0.00000
366 0.5540 -0.00000
367 0.6038 -0.00000
368 0.9397 -0.00000
369 0.9511 -0.00000
370 1.0629 -0.00000
371 1.4408 0.00000
372 1.4513 0.00000
373 1.4623 0.00000
374 1.4715 0.00000
375 1.4740 0.00000
376 1.6002 0.00000
377 1.7070 0.00000
378 2.4621 0.00000
379 2.4974 0.00000
380 2.5435 0.00000
381 2.6192 0.00000
382 2.6532 0.00000
383 2.7759 0.00000
384 3.0316 0.00000
385 3.0362 0.00000
386 3.0377 0.00000
387 3.5009 0.00000
388 3.5080 0.00000
389 3.5144 0.00000
390 3.7033 0.00000
391 3.7260 0.00000
392 3.7399 0.00000
393 3.7612 0.00000
394 3.7701 0.00000
395 3.8876 0.00000
396 3.9661 0.00000
397 3.9759 0.00000
398 3.9864 0.00000
399 4.3769 0.00000
400 4.3830 0.00000
401 4.3898 0.00000
402 4.6348 0.00000
403 4.6803 0.00000
404 4.6863 0.00000
405 4.7951 0.00000
406 4.9340 0.00000
407 5.0620 0.00000
408 5.2183 0.00000
409 5.3191 0.00000
410 5.3476 0.00000
411 5.4587 0.00000
412 5.5609 0.00000
413 5.7081 0.00000
414 5.7296 0.00000
415 5.7518 0.00000
416 5.7921 0.00000
417 5.8345 0.00000
418 5.8570 0.00000
419 5.9226 0.00000
420 5.9605 0.00000
421 6.0098 0.00000
422 6.0362 0.00000
423 6.1406 0.00000
424 6.1935 0.00000
425 6.2958 0.00000
426 6.3074 0.00000
427 6.3368 0.00000
428 6.3715 0.00000
429 6.3963 0.00000
430 6.4303 0.00000
431 6.4558 0.00000
432 6.5151 0.00000
433 6.5534 0.00000
434 6.5671 0.00000
435 6.5944 0.00000
436 6.6138 0.00000
437 6.6864 0.00000
438 6.7519 0.00000
439 6.8676 0.00000
440 6.9232 0.00000
441 6.9287 0.00000
442 7.0155 0.00000
443 7.2829 0.00000
444 7.3111 0.00000
445 7.3540 0.00000
446 7.4613 0.00000
447 7.4786 0.00000
448 7.5735 0.00000
Fermi energy: -0.2644054963
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1565 1.00000
2 -22.2097 1.00000
3 -21.5073 1.00000
4 -20.6987 1.00000
5 -10.2072 1.00000
6 -9.8703 1.00000
7 -9.8124 1.00000
8 -9.4529 1.00000
9 -8.5188 1.00000
10 -8.0387 1.00000
11 -8.0346 1.00000
12 -8.0308 1.00000
13 -8.0285 1.00000
14 -8.0237 1.00000
15 -8.0219 1.00000
16 -7.4360 1.00000
17 -7.3614 1.00000
18 -7.3237 1.00000
19 -7.1043 1.00000
20 -7.0987 1.00000
21 -7.0965 1.00000
22 -6.9790 1.00000
23 -6.9578 1.00000
24 -6.9552 1.00000
25 -6.9536 1.00000
26 -6.9474 1.00000
27 -6.9451 1.00000
28 -6.9432 1.00000
29 -6.9406 1.00000
30 -6.9401 1.00000
31 -6.6145 1.00000
32 -6.4952 1.00000
33 -6.4920 1.00000
34 -6.4819 1.00000
35 -6.3179 1.00000
36 -6.2849 1.00000
37 -6.2090 1.00000
38 -6.1999 1.00000
39 -6.1979 1.00000
40 -6.1932 1.00000
41 -6.1919 1.00000
42 -6.1890 1.00000
43 -6.1861 1.00000
44 -6.1850 1.00000
45 -6.1825 1.00000
46 -6.1808 1.00000
47 -6.1796 1.00000
48 -6.1780 1.00000
49 -6.1764 1.00000
50 -6.1746 1.00000
51 -6.1733 1.00000
52 -6.1018 1.00000
53 -6.0962 1.00000
54 -6.0958 1.00000
55 -6.0398 1.00000
56 -6.0383 1.00000
57 -6.0277 1.00000
58 -6.0240 1.00000
59 -6.0220 1.00000
60 -6.0177 1.00000
61 -5.8912 1.00000
62 -5.8412 1.00000
63 -5.8362 1.00000
64 -5.8350 1.00000
65 -5.8286 1.00000
66 -5.8253 1.00000
67 -5.7393 1.00000
68 -5.7094 1.00000
69 -5.7054 1.00000
70 -5.7044 1.00000
71 -5.7009 1.00000
72 -5.7006 1.00000
73 -5.6473 1.00000
74 -5.3632 1.00000
75 -5.3575 1.00000
76 -5.3559 1.00000
77 -5.3544 1.00000
78 -5.3527 1.00000
79 -5.3511 1.00000
80 -5.2853 1.00000
81 -5.2709 1.00000
82 -5.2671 1.00000
83 -5.2166 1.00000
84 -5.1994 1.00000
85 -5.1979 1.00000
86 -5.1964 1.00000
87 -5.1930 1.00000
88 -5.1695 1.00000
89 -5.1622 1.00000
90 -5.1616 1.00000
91 -5.1586 1.00000
92 -5.1559 1.00000
93 -5.1497 1.00000
94 -5.1459 1.00000
95 -4.8726 1.00000
96 -4.7725 1.00000
97 -4.7552 1.00000
98 -4.7524 1.00000
99 -4.7463 1.00000
100 -4.7432 1.00000
101 -4.7203 1.00000
102 -4.6981 1.00000
103 -4.6976 1.00000
104 -4.6941 1.00000
105 -4.6919 1.00000
106 -4.6896 1.00000
107 -4.6853 1.00000
108 -4.6829 1.00000
109 -4.6809 1.00000
110 -4.6789 1.00000
111 -4.6741 1.00000
112 -4.6675 1.00000
113 -4.6209 1.00000
114 -4.5586 1.00000
115 -4.5503 1.00000
116 -4.5491 1.00000
117 -4.5445 1.00000
118 -4.5424 1.00000
119 -4.4743 1.00000
120 -4.3018 1.00000
121 -4.2724 1.00000
122 -4.2672 1.00000
123 -4.2654 1.00000
124 -4.2588 1.00000
125 -4.2517 1.00000
126 -4.2514 1.00000
127 -4.2460 1.00000
128 -4.2420 1.00000
129 -4.1889 1.00000
130 -4.1715 1.00000
131 -4.1669 1.00000
132 -4.1553 1.00000
133 -4.1242 1.00000
134 -4.1078 1.00000
135 -4.1005 1.00000
136 -4.0957 1.00000
137 -4.0911 1.00000
138 -4.0883 1.00000
139 -4.0455 1.00000
140 -3.9650 1.00000
141 -3.9566 1.00000
142 -3.9508 1.00000
143 -3.9499 1.00000
144 -3.9458 1.00000
145 -3.9333 1.00000
146 -3.9305 1.00000
147 -3.9293 1.00000
148 -3.9177 1.00000
149 -3.8204 1.00000
150 -3.8191 1.00000
151 -3.7293 1.00000
152 -3.7238 1.00000
153 -3.7210 1.00000
154 -3.7177 1.00000
155 -3.7116 1.00000
156 -3.7017 1.00000
157 -3.6304 1.00000
158 -3.6235 1.00000
159 -3.6207 1.00000
160 -3.5325 1.00000
161 -3.4836 1.00000
162 -3.4734 1.00000
163 -3.4714 1.00000
164 -3.4688 1.00000
165 -3.4668 1.00000
166 -3.4569 1.00000
167 -3.3969 1.00000
168 -3.3857 1.00000
169 -3.3734 1.00000
170 -3.3712 1.00000
171 -3.3614 1.00000
172 -3.3565 1.00000
173 -3.3534 1.00000
174 -3.3511 1.00000
175 -3.3107 1.00000
176 -3.3002 1.00000
177 -3.2939 1.00000
178 -3.2838 1.00000
179 -3.2788 1.00000
180 -3.2774 1.00000
181 -3.2754 1.00000
182 -3.2728 1.00000
183 -3.2716 1.00000
184 -3.2684 1.00000
185 -3.2659 1.00000
186 -3.2643 1.00000
187 -3.2602 1.00000
188 -3.2562 1.00000
189 -3.2537 1.00000
190 -3.2521 1.00000
191 -3.2466 1.00000
192 -3.2407 1.00000
193 -3.2395 1.00000
194 -3.2285 1.00000
195 -3.1399 1.00000
196 -3.1375 1.00000
197 -3.1323 1.00000
198 -3.1303 1.00000
199 -3.1258 1.00000
200 -3.1215 1.00000
201 -3.0865 1.00000
202 -3.0776 1.00000
203 -3.0716 1.00000
204 -3.0574 1.00000
205 -3.0529 1.00000
206 -3.0357 1.00000
207 -3.0139 1.00000
208 -2.9978 1.00000
209 -2.9765 1.00000
210 -2.9746 1.00000
211 -2.9636 1.00000
212 -2.9527 1.00000
213 -2.9487 1.00000
214 -2.9413 1.00000
215 -2.9343 1.00000
216 -2.9230 1.00000
217 -2.8407 1.00000
218 -2.5684 1.00000
219 -2.5640 1.00000
220 -2.5630 1.00000
221 -2.5602 1.00000
222 -2.5552 1.00000
223 -2.5518 1.00000
224 -2.5001 1.00000
225 -2.4975 1.00000
226 -2.4971 1.00000
227 -2.4930 1.00000
228 -2.4911 1.00000
229 -2.4887 1.00000
230 -2.4532 1.00000
231 -2.4506 1.00000
232 -2.4458 1.00000
233 -2.3832 1.00000
234 -2.3757 1.00000
235 -2.3535 1.00000
236 -2.3021 1.00000
237 -2.2989 1.00000
238 -2.2958 1.00000
239 -2.2904 1.00000
240 -2.2887 1.00000
241 -2.2776 1.00000
242 -2.2326 1.00000
243 -2.2062 1.00000
244 -2.2014 1.00000
245 -2.2007 1.00000
246 -2.1958 1.00000
247 -2.1113 1.00000
248 -2.0611 1.00000
249 -1.9296 1.00000
250 -1.9209 1.00000
251 -1.9187 1.00000
252 -1.9001 1.00000
253 -1.8986 1.00000
254 -1.8963 1.00000
255 -1.8503 1.00000
256 -1.8415 1.00000
257 -1.8399 1.00000
258 -1.8250 1.00000
259 -1.8181 1.00000
260 -1.8149 1.00000
261 -1.8121 1.00000
262 -1.8079 1.00000
263 -1.7813 1.00000
264 -1.7804 1.00000
265 -1.7777 1.00000
266 -1.7759 1.00000
267 -1.7736 1.00000
268 -1.7652 1.00000
269 -1.6260 1.00000
270 -1.6193 1.00000
271 -1.6172 1.00000
272 -1.6018 1.00000
273 -1.5921 1.00000
274 -1.5884 1.00000
275 -1.5537 1.00000
276 -1.5480 1.00000
277 -1.5357 1.00000
278 -1.5307 1.00000
279 -1.5205 1.00000
280 -1.5024 1.00000
281 -1.4875 1.00000
282 -1.4800 1.00000
283 -1.4773 1.00000
284 -1.4730 1.00000
285 -1.4657 1.00000
286 -1.4586 1.00000
287 -1.4529 1.00000
288 -1.3424 1.00000
289 -1.3374 1.00000
290 -1.3278 1.00000
291 -1.3224 1.00000
292 -1.3193 1.00000
293 -1.3168 1.00000
294 -1.3017 1.00000
295 -1.2215 1.00000
296 -1.2161 1.00000
297 -1.2073 1.00000
298 -1.0346 1.00000
299 -1.0310 1.00000
300 -0.9991 1.00000
301 -0.8282 1.00000
302 -0.8192 1.00000
303 -0.8032 1.00000
304 -0.7976 1.00000
305 -0.7936 1.00000
306 -0.7910 1.00000
307 -0.7440 1.00000
308 -0.7416 1.00000
309 -0.7069 1.00000
310 -0.6094 1.00000
311 -0.6030 1.00000
312 -0.6016 1.00000
313 -0.5924 1.00000
314 -0.5868 1.00000
315 -0.5321 1.00000
316 -0.4933 1.00000
317 -0.4835 1.00000
318 -0.4309 1.00001
319 -0.4019 1.00035
320 -0.3996 1.00044
321 -0.3935 1.00080
322 -0.2928 0.90482
323 -0.2888 0.86295
324 -0.2434 0.17695
325 -0.2391 0.12681
326 -0.2293 0.03953
327 -0.2247 0.01146
328 -0.2221 -0.00081
329 -0.2188 -0.01359
330 -0.2175 -0.01756
331 -0.2160 -0.02138
332 -0.2137 -0.02660
333 -0.2128 -0.02820
334 -0.2083 -0.03360
335 -0.1925 -0.03034
336 -0.1654 -0.00854
337 -0.1635 -0.00753
338 -0.1620 -0.00683
339 -0.0235 -0.00000
340 -0.0093 -0.00000
341 -0.0062 -0.00000
342 -0.0002 -0.00000
343 0.0117 -0.00000
344 0.0144 -0.00000
345 0.0152 -0.00000
346 0.0184 -0.00000
347 0.0333 -0.00000
348 0.0341 -0.00000
349 0.0355 -0.00000
350 0.0409 -0.00000
351 0.0429 -0.00000
352 0.0452 -0.00000
353 0.1603 -0.00000
354 0.3055 -0.00000
355 0.3104 -0.00000
356 0.3165 -0.00000
357 0.3364 -0.00000
358 0.3376 -0.00000
359 0.3420 -0.00000
360 0.4319 -0.00000
361 0.6777 -0.00000
362 0.6834 -0.00000
363 0.7236 -0.00000
364 1.6345 0.00000
365 1.7959 0.00000
366 1.7974 0.00000
367 1.7999 0.00000
368 1.8020 0.00000
369 1.8025 0.00000
370 1.8036 0.00000
371 2.0670 0.00000
372 2.0805 0.00000
373 2.1044 0.00000
374 2.1111 0.00000
375 2.1214 0.00000
376 2.1288 0.00000
377 2.1349 0.00000
378 2.1438 0.00000
379 2.2790 0.00000
380 2.3182 0.00000
381 2.3209 0.00000
382 2.3313 0.00000
383 2.3352 0.00000
384 2.3457 0.00000
385 2.3740 0.00000
386 2.4661 0.00000
387 2.4716 0.00000
388 2.4970 0.00000
389 2.8092 0.00000
390 2.8144 0.00000
391 2.8215 0.00000
392 3.4101 0.00000
393 3.4354 0.00000
394 3.4437 0.00000
395 3.4495 0.00000
396 3.4753 0.00000
397 3.5387 0.00000
398 4.1940 0.00000
399 4.2710 0.00000
400 4.3252 0.00000
401 4.4188 0.00000
402 4.4340 0.00000
403 4.5278 0.00000
404 4.7554 0.00000
405 5.1479 0.00000
406 5.2188 0.00000
407 5.2409 0.00000
408 5.2754 0.00000
409 5.2922 0.00000
410 5.3176 0.00000
411 5.3681 0.00000
412 5.4055 0.00000
413 5.5541 0.00000
414 5.5639 0.00000
415 5.6716 0.00000
416 5.7540 0.00000
417 5.7969 0.00000
418 5.8288 0.00000
419 5.8600 0.00000
420 5.9578 0.00000
421 5.9706 0.00000
422 6.0254 0.00000
423 6.1320 0.00000
424 6.2389 0.00000
425 6.3130 0.00000
426 6.3348 0.00000
427 6.3754 0.00000
428 6.3867 0.00000
429 6.4513 0.00000
430 6.5586 0.00000
431 6.7101 0.00000
432 6.8047 0.00000
433 6.8384 0.00000
434 6.8694 0.00000
435 6.8892 0.00000
436 7.0437 0.00000
437 7.0541 0.00000
438 7.1055 0.00000
439 7.1274 0.00000
440 7.1917 0.00000
441 7.2388 0.00000
442 7.3054 0.00000
443 7.3721 0.00000
444 7.4091 0.00000
445 7.4156 0.00000
446 7.4602 0.00000
447 7.4901 0.00000
448 7.4996 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.1564 1.00000
2 -22.2095 1.00000
3 -21.5072 1.00000
4 -20.6986 1.00000
5 -10.2070 1.00000
6 -9.8128 1.00000
7 -9.6265 1.00000
8 -9.4526 1.00000
9 -8.9464 1.00000
10 -8.3374 1.00000
11 -8.3348 1.00000
12 -8.2789 1.00000
13 -7.6473 1.00000
14 -7.4513 1.00000
15 -7.4448 1.00000
16 -7.3716 1.00000
17 -7.3132 1.00000
18 -7.1467 1.00000
19 -7.1212 1.00000
20 -7.1151 1.00000
21 -7.1069 1.00000
22 -7.0996 1.00000
23 -6.9326 1.00000
24 -6.9279 1.00000
25 -6.8727 1.00000
26 -6.7721 1.00000
27 -6.7688 1.00000
28 -6.7434 1.00000
29 -6.7077 1.00000
30 -6.7036 1.00000
31 -6.6526 1.00000
32 -6.6061 1.00000
33 -6.5764 1.00000
34 -6.5620 1.00000
35 -6.4881 1.00000
36 -6.4838 1.00000
37 -6.4764 1.00000
38 -6.3807 1.00000
39 -6.3695 1.00000
40 -6.3668 1.00000
41 -6.3447 1.00000
42 -6.3413 1.00000
43 -6.3155 1.00000
44 -6.2837 1.00000
45 -6.2365 1.00000
46 -6.2310 1.00000
47 -6.2203 1.00000
48 -6.1880 1.00000
49 -6.1310 1.00000
50 -6.1269 1.00000
51 -6.0589 1.00000
52 -6.0573 1.00000
53 -6.0408 1.00000
54 -6.0313 1.00000
55 -6.0176 1.00000
56 -6.0156 1.00000
57 -6.0014 1.00000
58 -5.9883 1.00000
59 -5.9723 1.00000
60 -5.9697 1.00000
61 -5.9646 1.00000
62 -5.9568 1.00000
63 -5.9517 1.00000
64 -5.9489 1.00000
65 -5.8854 1.00000
66 -5.8802 1.00000
67 -5.8179 1.00000
68 -5.7964 1.00000
69 -5.7679 1.00000
70 -5.7403 1.00000
71 -5.7030 1.00000
72 -5.6720 1.00000
73 -5.6278 1.00000
74 -5.6195 1.00000
75 -5.6168 1.00000
76 -5.5640 1.00000
77 -5.5400 1.00000
78 -5.5338 1.00000
79 -5.4254 1.00000
80 -5.4221 1.00000
81 -5.3160 1.00000
82 -5.3085 1.00000
83 -5.2487 1.00000
84 -5.2448 1.00000
85 -5.2165 1.00000
86 -5.1990 1.00000
87 -5.1867 1.00000
88 -5.0981 1.00000
89 -5.0944 1.00000
90 -5.0775 1.00000
91 -5.0730 1.00000
92 -5.0397 1.00000
93 -5.0212 1.00000
94 -5.0138 1.00000
95 -5.0042 1.00000
96 -4.9672 1.00000
97 -4.9133 1.00000
98 -4.9042 1.00000
99 -4.8708 1.00000
100 -4.8442 1.00000
101 -4.8149 1.00000
102 -4.8000 1.00000
103 -4.7917 1.00000
104 -4.7633 1.00000
105 -4.7561 1.00000
106 -4.7332 1.00000
107 -4.7259 1.00000
108 -4.6925 1.00000
109 -4.6441 1.00000
110 -4.6313 1.00000
111 -4.6078 1.00000
112 -4.5867 1.00000
113 -4.5761 1.00000
114 -4.5586 1.00000
115 -4.5218 1.00000
116 -4.5112 1.00000
117 -4.4714 1.00000
118 -4.3887 1.00000
119 -4.3825 1.00000
120 -4.3649 1.00000
121 -4.3444 1.00000
122 -4.3351 1.00000
123 -4.2743 1.00000
124 -4.2611 1.00000
125 -4.2387 1.00000
126 -4.1858 1.00000
127 -4.1790 1.00000
128 -4.1770 1.00000
129 -4.1694 1.00000
130 -4.1484 1.00000
131 -4.1125 1.00000
132 -4.0764 1.00000
133 -4.0709 1.00000
134 -4.0688 1.00000
135 -4.0606 1.00000
136 -4.0489 1.00000
137 -4.0213 1.00000
138 -4.0114 1.00000
139 -3.9990 1.00000
140 -3.9737 1.00000
141 -3.9659 1.00000
142 -3.9448 1.00000
143 -3.9417 1.00000
144 -3.9053 1.00000
145 -3.8952 1.00000
146 -3.8643 1.00000
147 -3.7930 1.00000
148 -3.7796 1.00000
149 -3.7709 1.00000
150 -3.7627 1.00000
151 -3.7528 1.00000
152 -3.7490 1.00000
153 -3.7340 1.00000
154 -3.6935 1.00000
155 -3.6794 1.00000
156 -3.6636 1.00000
157 -3.6439 1.00000
158 -3.6388 1.00000
159 -3.6143 1.00000
160 -3.6070 1.00000
161 -3.5733 1.00000
162 -3.5693 1.00000
163 -3.5630 1.00000
164 -3.5565 1.00000
165 -3.5490 1.00000
166 -3.5383 1.00000
167 -3.5198 1.00000
168 -3.5158 1.00000
169 -3.5042 1.00000
170 -3.5012 1.00000
171 -3.4546 1.00000
172 -3.4490 1.00000
173 -3.4388 1.00000
174 -3.4190 1.00000
175 -3.4055 1.00000
176 -3.4012 1.00000
177 -3.3866 1.00000
178 -3.3761 1.00000
179 -3.3628 1.00000
180 -3.3613 1.00000
181 -3.3522 1.00000
182 -3.3104 1.00000
183 -3.2914 1.00000
184 -3.2768 1.00000
185 -3.2629 1.00000
186 -3.2468 1.00000
187 -3.2364 1.00000
188 -3.2242 1.00000
189 -3.2215 1.00000
190 -3.2126 1.00000
191 -3.2059 1.00000
192 -3.1978 1.00000
193 -3.1903 1.00000
194 -3.1757 1.00000
195 -3.1671 1.00000
196 -3.1633 1.00000
197 -3.1514 1.00000
198 -3.1142 1.00000
199 -3.1019 1.00000
200 -3.0180 1.00000
201 -3.0047 1.00000
202 -2.9975 1.00000
203 -2.9760 1.00000
204 -2.9260 1.00000
205 -2.9162 1.00000
206 -2.9018 1.00000
207 -2.8973 1.00000
208 -2.8868 1.00000
209 -2.8645 1.00000
210 -2.8015 1.00000
211 -2.7841 1.00000
212 -2.7805 1.00000
213 -2.7741 1.00000
214 -2.7628 1.00000
215 -2.6326 1.00000
216 -2.6206 1.00000
217 -2.6160 1.00000
218 -2.6080 1.00000
219 -2.5884 1.00000
220 -2.5686 1.00000
221 -2.4613 1.00000
222 -2.4531 1.00000
223 -2.4482 1.00000
224 -2.4432 1.00000
225 -2.4367 1.00000
226 -2.4328 1.00000
227 -2.4285 1.00000
228 -2.4241 1.00000
229 -2.4151 1.00000
230 -2.4110 1.00000
231 -2.4035 1.00000
232 -2.3733 1.00000
233 -2.3517 1.00000
234 -2.3409 1.00000
235 -2.3304 1.00000
236 -2.3230 1.00000
237 -2.2458 1.00000
238 -2.2430 1.00000
239 -2.2297 1.00000
240 -2.2212 1.00000
241 -2.1925 1.00000
242 -2.1824 1.00000
243 -2.1658 1.00000
244 -2.1203 1.00000
245 -2.0760 1.00000
246 -2.0538 1.00000
247 -2.0344 1.00000
248 -2.0200 1.00000
249 -1.9892 1.00000
250 -1.9788 1.00000
251 -1.9585 1.00000
252 -1.9539 1.00000
253 -1.8740 1.00000
254 -1.8582 1.00000
255 -1.8514 1.00000
256 -1.8333 1.00000
257 -1.7785 1.00000
258 -1.7696 1.00000
259 -1.6877 1.00000
260 -1.6655 1.00000
261 -1.6610 1.00000
262 -1.6484 1.00000
263 -1.6387 1.00000
264 -1.6276 1.00000
265 -1.6206 1.00000
266 -1.5845 1.00000
267 -1.5761 1.00000
268 -1.4908 1.00000
269 -1.4809 1.00000
270 -1.4653 1.00000
271 -1.4618 1.00000
272 -1.4530 1.00000
273 -1.4419 1.00000
274 -1.4049 1.00000
275 -1.3955 1.00000
276 -1.3800 1.00000
277 -1.3715 1.00000
278 -1.3675 1.00000
279 -1.3634 1.00000
280 -1.3589 1.00000
281 -1.3360 1.00000
282 -1.3259 1.00000
283 -1.3171 1.00000
284 -1.2947 1.00000
285 -1.2715 1.00000
286 -1.2620 1.00000
287 -1.2428 1.00000
288 -1.2106 1.00000
289 -1.1953 1.00000
290 -1.1711 1.00000
291 -1.1648 1.00000
292 -1.1171 1.00000
293 -1.1078 1.00000
294 -1.1057 1.00000
295 -1.1021 1.00000
296 -1.0820 1.00000
297 -1.0510 1.00000
298 -0.9478 1.00000
299 -0.9347 1.00000
300 -0.9103 1.00000
301 -0.8958 1.00000
302 -0.8845 1.00000
303 -0.8775 1.00000
304 -0.8616 1.00000
305 -0.8324 1.00000
306 -0.8148 1.00000
307 -0.7742 1.00000
308 -0.7666 1.00000
309 -0.7481 1.00000
310 -0.7102 1.00000
311 -0.6982 1.00000
312 -0.6949 1.00000
313 -0.6788 1.00000
314 -0.6458 1.00000
315 -0.6286 1.00000
316 -0.6269 1.00000
317 -0.5858 1.00000
318 -0.5793 1.00000
319 -0.5710 1.00000
320 -0.5566 1.00000
321 -0.5188 1.00000
322 -0.5121 1.00000
323 -0.4787 1.00000
324 -0.4704 1.00000
325 -0.4546 1.00000
326 -0.4481 1.00000
327 -0.4441 1.00000
328 -0.4354 1.00001
329 -0.4305 1.00001
330 -0.3996 1.00044
331 -0.3963 1.00061
332 -0.3890 1.00120
333 -0.3850 1.00170
334 -0.3719 1.00477
335 -0.3703 1.00537
336 -0.3238 1.03523
337 -0.2818 0.77507
338 -0.2583 0.39694
339 -0.2513 0.28600
340 -0.2397 0.13329
341 -0.2010 -0.03518
342 -0.1921 -0.02994
343 -0.1875 -0.02591
344 -0.1842 -0.02287
345 -0.1779 -0.01724
346 -0.1720 -0.01266
347 -0.1524 -0.00342
348 -0.1515 -0.00319
349 -0.0285 -0.00000
350 0.0024 -0.00000
351 0.0030 -0.00000
352 0.0412 -0.00000
353 0.0496 -0.00000
354 0.0686 -0.00000
355 0.0764 -0.00000
356 0.0777 -0.00000
357 0.2765 -0.00000
358 0.3886 -0.00000
359 0.4093 -0.00000
360 0.4110 -0.00000
361 0.5130 -0.00000
362 0.5548 -0.00000
363 0.5833 -0.00000
364 0.5914 -0.00000
365 0.6760 -0.00000
366 1.2183 0.00000
367 1.3412 0.00000
368 1.3476 0.00000
369 1.4138 0.00000
370 1.5143 0.00000
371 1.5997 0.00000
372 1.6414 0.00000
373 1.6968 0.00000
374 1.7161 0.00000
375 1.7202 0.00000
376 1.8192 0.00000
377 1.9282 0.00000
378 2.0354 0.00000
379 2.0468 0.00000
380 2.2171 0.00000
381 2.2268 0.00000
382 2.6882 0.00000
383 2.7109 0.00000
384 2.7301 0.00000
385 2.7613 0.00000
386 2.9139 0.00000
387 3.0240 0.00000
388 3.2608 0.00000
389 3.2625 0.00000
390 3.2936 0.00000
391 3.3175 0.00000
392 3.7140 0.00000
393 3.7492 0.00000
394 3.8515 0.00000
395 3.9143 0.00000
396 3.9888 0.00000
397 4.0338 0.00000
398 4.0634 0.00000
399 4.1822 0.00000
400 4.2007 0.00000
401 4.7411 0.00000
402 4.9847 0.00000
403 4.9949 0.00000
404 5.0518 0.00000
405 5.1463 0.00000
406 5.1808 0.00000
407 5.2284 0.00000
408 5.3236 0.00000
409 5.3539 0.00000
410 5.3798 0.00000
411 5.4115 0.00000
412 5.4830 0.00000
413 5.6435 0.00000
414 5.6532 0.00000
415 5.6933 0.00000
416 5.7495 0.00000
417 5.8569 0.00000
418 5.8721 0.00000
419 5.9063 0.00000
420 5.9273 0.00000
421 5.9319 0.00000
422 5.9360 0.00000
423 5.9511 0.00000
424 5.9985 0.00000
425 6.0473 0.00000
426 6.1057 0.00000
427 6.2083 0.00000
428 6.2792 0.00000
429 6.4101 0.00000
430 6.4443 0.00000
431 6.4793 0.00000
432 6.5284 0.00000
433 6.6268 0.00000
434 6.6616 0.00000
435 6.7030 0.00000
436 6.7150 0.00000
437 6.7384 0.00000
438 6.7617 0.00000
439 6.7889 0.00000
440 6.8412 0.00000
441 6.8555 0.00000
442 6.9025 0.00000
443 6.9296 0.00000
444 6.9757 0.00000
445 6.9991 0.00000
446 7.1211 0.00000
447 7.2534 0.00000
448 7.3386 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1564 1.00000
2 -22.2095 1.00000
3 -21.5073 1.00000
4 -20.6987 1.00000
5 -10.2070 1.00000
6 -9.8128 1.00000
7 -9.6263 1.00000
8 -9.4526 1.00000
9 -8.9466 1.00000
10 -8.3381 1.00000
11 -8.3340 1.00000
12 -8.2789 1.00000
13 -7.6462 1.00000
14 -7.4526 1.00000
15 -7.4437 1.00000
16 -7.3736 1.00000
17 -7.3169 1.00000
18 -7.1475 1.00000
19 -7.1212 1.00000
20 -7.1126 1.00000
21 -7.1086 1.00000
22 -7.0961 1.00000
23 -6.9308 1.00000
24 -6.9273 1.00000
25 -6.8726 1.00000
26 -6.7739 1.00000
27 -6.7672 1.00000
28 -6.7422 1.00000
29 -6.7077 1.00000
30 -6.7029 1.00000
31 -6.6504 1.00000
32 -6.6066 1.00000
33 -6.5753 1.00000
34 -6.5669 1.00000
35 -6.4883 1.00000
36 -6.4856 1.00000
37 -6.4813 1.00000
38 -6.3824 1.00000
39 -6.3696 1.00000
40 -6.3655 1.00000
41 -6.3445 1.00000
42 -6.3383 1.00000
43 -6.3162 1.00000
44 -6.2848 1.00000
45 -6.2381 1.00000
46 -6.2317 1.00000
47 -6.2200 1.00000
48 -6.1865 1.00000
49 -6.1281 1.00000
50 -6.1244 1.00000
51 -6.0640 1.00000
52 -6.0560 1.00000
53 -6.0380 1.00000
54 -6.0316 1.00000
55 -6.0178 1.00000
56 -6.0155 1.00000
57 -6.0021 1.00000
58 -5.9894 1.00000
59 -5.9676 1.00000
60 -5.9647 1.00000
61 -5.9608 1.00000
62 -5.9585 1.00000
63 -5.9534 1.00000
64 -5.9488 1.00000
65 -5.8872 1.00000
66 -5.8787 1.00000
67 -5.8213 1.00000
68 -5.7974 1.00000
69 -5.7708 1.00000
70 -5.7386 1.00000
71 -5.7025 1.00000
72 -5.6732 1.00000
73 -5.6280 1.00000
74 -5.6172 1.00000
75 -5.6163 1.00000
76 -5.5631 1.00000
77 -5.5406 1.00000
78 -5.5342 1.00000
79 -5.4268 1.00000
80 -5.4237 1.00000
81 -5.3153 1.00000
82 -5.3115 1.00000
83 -5.2481 1.00000
84 -5.2431 1.00000
85 -5.2089 1.00000
86 -5.1990 1.00000
87 -5.1934 1.00000
88 -5.1002 1.00000
89 -5.0953 1.00000
90 -5.0792 1.00000
91 -5.0731 1.00000
92 -5.0306 1.00000
93 -5.0220 1.00000
94 -5.0058 1.00000
95 -5.0018 1.00000
96 -4.9861 1.00000
97 -4.9090 1.00000
98 -4.9049 1.00000
99 -4.8601 1.00000
100 -4.8450 1.00000
101 -4.8246 1.00000
102 -4.8027 1.00000
103 -4.7890 1.00000
104 -4.7613 1.00000
105 -4.7597 1.00000
106 -4.7416 1.00000
107 -4.7298 1.00000
108 -4.6703 1.00000
109 -4.6400 1.00000
110 -4.6339 1.00000
111 -4.6086 1.00000
112 -4.5972 1.00000
113 -4.5805 1.00000
114 -4.5561 1.00000
115 -4.5228 1.00000
116 -4.5113 1.00000
117 -4.4726 1.00000
118 -4.3904 1.00000
119 -4.3822 1.00000
120 -4.3695 1.00000
121 -4.3480 1.00000
122 -4.3313 1.00000
123 -4.2782 1.00000
124 -4.2548 1.00000
125 -4.2270 1.00000
126 -4.1862 1.00000
127 -4.1776 1.00000
128 -4.1708 1.00000
129 -4.1567 1.00000
130 -4.1463 1.00000
131 -4.1324 1.00000
132 -4.0769 1.00000
133 -4.0693 1.00000
134 -4.0681 1.00000
135 -4.0650 1.00000
136 -4.0519 1.00000
137 -4.0190 1.00000
138 -4.0105 1.00000
139 -3.9982 1.00000
140 -3.9790 1.00000
141 -3.9620 1.00000
142 -3.9466 1.00000
143 -3.9354 1.00000
144 -3.8983 1.00000
145 -3.8802 1.00000
146 -3.8773 1.00000
147 -3.7885 1.00000
148 -3.7801 1.00000
149 -3.7702 1.00000
150 -3.7627 1.00000
151 -3.7537 1.00000
152 -3.7504 1.00000
153 -3.7322 1.00000
154 -3.6930 1.00000
155 -3.6800 1.00000
156 -3.6646 1.00000
157 -3.6435 1.00000
158 -3.6407 1.00000
159 -3.6117 1.00000
160 -3.6091 1.00000
161 -3.5757 1.00000
162 -3.5698 1.00000
163 -3.5668 1.00000
164 -3.5560 1.00000
165 -3.5505 1.00000
166 -3.5388 1.00000
167 -3.5295 1.00000
168 -3.5187 1.00000
169 -3.5072 1.00000
170 -3.4965 1.00000
171 -3.4554 1.00000
172 -3.4497 1.00000
173 -3.4250 1.00000
174 -3.4197 1.00000
175 -3.4142 1.00000
176 -3.4029 1.00000
177 -3.3870 1.00000
178 -3.3833 1.00000
179 -3.3669 1.00000
180 -3.3598 1.00000
181 -3.3561 1.00000
182 -3.3038 1.00000
183 -3.2945 1.00000
184 -3.2777 1.00000
185 -3.2599 1.00000
186 -3.2552 1.00000
187 -3.2371 1.00000
188 -3.2243 1.00000
189 -3.2216 1.00000
190 -3.2089 1.00000
191 -3.2025 1.00000
192 -3.1963 1.00000
193 -3.1871 1.00000
194 -3.1740 1.00000
195 -3.1708 1.00000
196 -3.1627 1.00000
197 -3.1526 1.00000
198 -3.1144 1.00000
199 -3.1017 1.00000
200 -3.0151 1.00000
201 -3.0007 1.00000
202 -2.9941 1.00000
203 -2.9912 1.00000
204 -2.9261 1.00000
205 -2.9118 1.00000
206 -2.9046 1.00000
207 -2.8916 1.00000
208 -2.8896 1.00000
209 -2.8582 1.00000
210 -2.8001 1.00000
211 -2.7812 1.00000
212 -2.7762 1.00000
213 -2.7704 1.00000
214 -2.7628 1.00000
215 -2.6304 1.00000
216 -2.6234 1.00000
217 -2.6148 1.00000
218 -2.6111 1.00000
219 -2.5975 1.00000
220 -2.5701 1.00000
221 -2.4577 1.00000
222 -2.4560 1.00000
223 -2.4496 1.00000
224 -2.4441 1.00000
225 -2.4369 1.00000
226 -2.4352 1.00000
227 -2.4268 1.00000
228 -2.4253 1.00000
229 -2.4215 1.00000
230 -2.4148 1.00000
231 -2.3979 1.00000
232 -2.3745 1.00000
233 -2.3543 1.00000
234 -2.3378 1.00000
235 -2.3290 1.00000
236 -2.3216 1.00000
237 -2.2435 1.00000
238 -2.2380 1.00000
239 -2.2318 1.00000
240 -2.2294 1.00000
241 -2.1931 1.00000
242 -2.1755 1.00000
243 -2.1600 1.00000
244 -2.1143 1.00000
245 -2.0771 1.00000
246 -2.0578 1.00000
247 -2.0339 1.00000
248 -2.0230 1.00000
249 -1.9875 1.00000
250 -1.9765 1.00000
251 -1.9593 1.00000
252 -1.9519 1.00000
253 -1.8709 1.00000
254 -1.8645 1.00000
255 -1.8527 1.00000
256 -1.8354 1.00000
257 -1.7746 1.00000
258 -1.7714 1.00000
259 -1.6832 1.00000
260 -1.6712 1.00000
261 -1.6625 1.00000
262 -1.6457 1.00000
263 -1.6341 1.00000
264 -1.6262 1.00000
265 -1.6213 1.00000
266 -1.5861 1.00000
267 -1.5771 1.00000
268 -1.4922 1.00000
269 -1.4784 1.00000
270 -1.4633 1.00000
271 -1.4611 1.00000
272 -1.4513 1.00000
273 -1.4450 1.00000
274 -1.4039 1.00000
275 -1.3990 1.00000
276 -1.3824 1.00000
277 -1.3766 1.00000
278 -1.3677 1.00000
279 -1.3624 1.00000
280 -1.3570 1.00000
281 -1.3359 1.00000
282 -1.3273 1.00000
283 -1.3194 1.00000
284 -1.2959 1.00000
285 -1.2722 1.00000
286 -1.2605 1.00000
287 -1.2455 1.00000
288 -1.2120 1.00000
289 -1.1880 1.00000
290 -1.1702 1.00000
291 -1.1658 1.00000
292 -1.1164 1.00000
293 -1.1077 1.00000
294 -1.1058 1.00000
295 -1.1010 1.00000
296 -1.0825 1.00000
297 -1.0551 1.00000
298 -0.9494 1.00000
299 -0.9351 1.00000
300 -0.9077 1.00000
301 -0.8952 1.00000
302 -0.8818 1.00000
303 -0.8787 1.00000
304 -0.8618 1.00000
305 -0.8340 1.00000
306 -0.8111 1.00000
307 -0.7791 1.00000
308 -0.7686 1.00000
309 -0.7474 1.00000
310 -0.7105 1.00000
311 -0.6968 1.00000
312 -0.6952 1.00000
313 -0.6765 1.00000
314 -0.6468 1.00000
315 -0.6284 1.00000
316 -0.6241 1.00000
317 -0.5846 1.00000
318 -0.5782 1.00000
319 -0.5715 1.00000
320 -0.5591 1.00000
321 -0.5165 1.00000
322 -0.5137 1.00000
323 -0.4784 1.00000
324 -0.4760 1.00000
325 -0.4527 1.00000
326 -0.4491 1.00000
327 -0.4424 1.00000
328 -0.4345 1.00001
329 -0.4318 1.00001
330 -0.3987 1.00049
331 -0.3958 1.00064
332 -0.3889 1.00121
333 -0.3869 1.00144
334 -0.3708 1.00516
335 -0.3658 1.00731
336 -0.3207 1.03371
337 -0.2809 0.76257
338 -0.2557 0.35461
339 -0.2492 0.25488
340 -0.2380 0.11537
341 -0.1996 -0.03474
342 -0.1913 -0.02929
343 -0.1876 -0.02599
344 -0.1826 -0.02141
345 -0.1794 -0.01850
346 -0.1758 -0.01549
347 -0.1534 -0.00369
348 -0.1508 -0.00302
349 -0.0301 -0.00000
350 -0.0004 -0.00000
351 0.0026 -0.00000
352 0.0396 -0.00000
353 0.0495 -0.00000
354 0.0687 -0.00000
355 0.0760 -0.00000
356 0.0788 -0.00000
357 0.2795 -0.00000
358 0.3887 -0.00000
359 0.4083 -0.00000
360 0.4111 -0.00000
361 0.5116 -0.00000
362 0.5558 -0.00000
363 0.5826 -0.00000
364 0.5941 -0.00000
365 0.6797 -0.00000
366 1.2162 0.00000
367 1.3408 0.00000
368 1.3483 0.00000
369 1.4193 0.00000
370 1.5115 0.00000
371 1.5985 0.00000
372 1.6352 0.00000
373 1.6984 0.00000
374 1.7156 0.00000
375 1.7187 0.00000
376 1.8168 0.00000
377 1.9360 0.00000
378 2.0370 0.00000
379 2.0426 0.00000
380 2.2180 0.00000
381 2.2231 0.00000
382 2.6854 0.00000
383 2.7180 0.00000
384 2.7245 0.00000
385 2.7638 0.00000
386 2.9174 0.00000
387 3.0090 0.00000
388 3.2615 0.00000
389 3.2628 0.00000
390 3.2957 0.00000
391 3.3133 0.00000
392 3.7087 0.00000
393 3.7489 0.00000
394 3.8772 0.00000
395 3.9060 0.00000
396 3.9791 0.00000
397 4.0352 0.00000
398 4.0767 0.00000
399 4.1837 0.00000
400 4.1999 0.00000
401 4.7116 0.00000
402 4.9906 0.00000
403 4.9946 0.00000
404 5.0765 0.00000
405 5.1234 0.00000
406 5.1740 0.00000
407 5.2125 0.00000
408 5.3387 0.00000
409 5.3727 0.00000
410 5.4022 0.00000
411 5.4480 0.00000
412 5.4851 0.00000
413 5.6124 0.00000
414 5.6794 0.00000
415 5.7133 0.00000
416 5.7536 0.00000
417 5.8445 0.00000
418 5.8745 0.00000
419 5.9190 0.00000
420 5.9231 0.00000
421 5.9305 0.00000
422 5.9402 0.00000
423 5.9717 0.00000
424 6.0070 0.00000
425 6.0226 0.00000
426 6.0742 0.00000
427 6.1565 0.00000
428 6.2538 0.00000
429 6.3743 0.00000
430 6.4426 0.00000
431 6.4696 0.00000
432 6.5168 0.00000
433 6.6042 0.00000
434 6.6652 0.00000
435 6.6980 0.00000
436 6.7038 0.00000
437 6.7327 0.00000
438 6.7653 0.00000
439 6.8021 0.00000
440 6.8433 0.00000
441 6.8866 0.00000
442 6.9155 0.00000
443 6.9930 0.00000
444 7.0539 0.00000
445 7.1282 0.00000
446 7.1706 0.00000
447 7.2828 0.00000
448 7.6457 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1564 1.00000
2 -22.2095 1.00000
3 -21.5073 1.00000
4 -20.6987 1.00000
5 -10.2070 1.00000
6 -9.8130 1.00000
7 -9.6264 1.00000
8 -9.4526 1.00000
9 -8.9467 1.00000
10 -8.3364 1.00000
11 -8.3345 1.00000
12 -8.2791 1.00000
13 -7.6481 1.00000
14 -7.4488 1.00000
15 -7.4448 1.00000
16 -7.3733 1.00000
17 -7.3127 1.00000
18 -7.1458 1.00000
19 -7.1211 1.00000
20 -7.1163 1.00000
21 -7.1085 1.00000
22 -7.1009 1.00000
23 -6.9337 1.00000
24 -6.9258 1.00000
25 -6.8729 1.00000
26 -6.7719 1.00000
27 -6.7691 1.00000
28 -6.7430 1.00000
29 -6.7081 1.00000
30 -6.7024 1.00000
31 -6.6495 1.00000
32 -6.6071 1.00000
33 -6.5863 1.00000
34 -6.5580 1.00000
35 -6.4867 1.00000
36 -6.4835 1.00000
37 -6.4764 1.00000
38 -6.3782 1.00000
39 -6.3720 1.00000
40 -6.3666 1.00000
41 -6.3458 1.00000
42 -6.3427 1.00000
43 -6.3157 1.00000
44 -6.2838 1.00000
45 -6.2371 1.00000
46 -6.2325 1.00000
47 -6.2178 1.00000
48 -6.1841 1.00000
49 -6.1317 1.00000
50 -6.1269 1.00000
51 -6.0557 1.00000
52 -6.0528 1.00000
53 -6.0411 1.00000
54 -6.0311 1.00000
55 -6.0179 1.00000
56 -6.0165 1.00000
57 -5.9931 1.00000
58 -5.9895 1.00000
59 -5.9786 1.00000
60 -5.9673 1.00000
61 -5.9644 1.00000
62 -5.9564 1.00000
63 -5.9509 1.00000
64 -5.9482 1.00000
65 -5.8851 1.00000
66 -5.8817 1.00000
67 -5.8190 1.00000
68 -5.7965 1.00000
69 -5.7739 1.00000
70 -5.7414 1.00000
71 -5.7050 1.00000
72 -5.6682 1.00000
73 -5.6270 1.00000
74 -5.6199 1.00000
75 -5.6164 1.00000
76 -5.5591 1.00000
77 -5.5419 1.00000
78 -5.5358 1.00000
79 -5.4241 1.00000
80 -5.4220 1.00000
81 -5.3152 1.00000
82 -5.3094 1.00000
83 -5.2542 1.00000
84 -5.2487 1.00000
85 -5.2126 1.00000
86 -5.1998 1.00000
87 -5.1872 1.00000
88 -5.1034 1.00000
89 -5.0953 1.00000
90 -5.0812 1.00000
91 -5.0745 1.00000
92 -5.0340 1.00000
93 -5.0224 1.00000
94 -5.0101 1.00000
95 -5.0024 1.00000
96 -4.9681 1.00000
97 -4.9241 1.00000
98 -4.9042 1.00000
99 -4.8694 1.00000
100 -4.8443 1.00000
101 -4.8038 1.00000
102 -4.7937 1.00000
103 -4.7872 1.00000
104 -4.7618 1.00000
105 -4.7573 1.00000
106 -4.7359 1.00000
107 -4.7241 1.00000
108 -4.6850 1.00000
109 -4.6433 1.00000
110 -4.6313 1.00000
111 -4.6098 1.00000
112 -4.6060 1.00000
113 -4.5791 1.00000
114 -4.5589 1.00000
115 -4.5234 1.00000
116 -4.5069 1.00000
117 -4.4644 1.00000
118 -4.3941 1.00000
119 -4.3840 1.00000
120 -4.3781 1.00000
121 -4.3462 1.00000
122 -4.3303 1.00000
123 -4.2739 1.00000
124 -4.2548 1.00000
125 -4.2193 1.00000
126 -4.1866 1.00000
127 -4.1751 1.00000
128 -4.1733 1.00000
129 -4.1611 1.00000
130 -4.1452 1.00000
131 -4.1323 1.00000
132 -4.0792 1.00000
133 -4.0704 1.00000
134 -4.0682 1.00000
135 -4.0588 1.00000
136 -4.0485 1.00000
137 -4.0121 1.00000
138 -4.0059 1.00000
139 -4.0032 1.00000
140 -3.9768 1.00000
141 -3.9664 1.00000
142 -3.9480 1.00000
143 -3.9426 1.00000
144 -3.9078 1.00000
145 -3.8963 1.00000
146 -3.8708 1.00000
147 -3.7908 1.00000
148 -3.7770 1.00000
149 -3.7732 1.00000
150 -3.7613 1.00000
151 -3.7511 1.00000
152 -3.7482 1.00000
153 -3.7320 1.00000
154 -3.6871 1.00000
155 -3.6797 1.00000
156 -3.6622 1.00000
157 -3.6460 1.00000
158 -3.6424 1.00000
159 -3.6156 1.00000
160 -3.6052 1.00000
161 -3.5779 1.00000
162 -3.5711 1.00000
163 -3.5656 1.00000
164 -3.5579 1.00000
165 -3.5502 1.00000
166 -3.5435 1.00000
167 -3.5310 1.00000
168 -3.5204 1.00000
169 -3.5055 1.00000
170 -3.4983 1.00000
171 -3.4564 1.00000
172 -3.4513 1.00000
173 -3.4291 1.00000
174 -3.4150 1.00000
175 -3.4101 1.00000
176 -3.4023 1.00000
177 -3.3908 1.00000
178 -3.3823 1.00000
179 -3.3658 1.00000
180 -3.3588 1.00000
181 -3.3555 1.00000
182 -3.3059 1.00000
183 -3.2974 1.00000
184 -3.2778 1.00000
185 -3.2576 1.00000
186 -3.2475 1.00000
187 -3.2366 1.00000
188 -3.2244 1.00000
189 -3.2184 1.00000
190 -3.2117 1.00000
191 -3.2076 1.00000
192 -3.1918 1.00000
193 -3.1846 1.00000
194 -3.1705 1.00000
195 -3.1645 1.00000
196 -3.1601 1.00000
197 -3.1501 1.00000
198 -3.1261 1.00000
199 -3.1023 1.00000
200 -3.0075 1.00000
201 -3.0046 1.00000
202 -2.9960 1.00000
203 -2.9851 1.00000
204 -2.9248 1.00000
205 -2.9170 1.00000
206 -2.9040 1.00000
207 -2.8925 1.00000
208 -2.8852 1.00000
209 -2.8702 1.00000
210 -2.8019 1.00000
211 -2.7831 1.00000
212 -2.7792 1.00000
213 -2.7769 1.00000
214 -2.7602 1.00000
215 -2.6307 1.00000
216 -2.6245 1.00000
217 -2.6158 1.00000
218 -2.6101 1.00000
219 -2.5992 1.00000
220 -2.5597 1.00000
221 -2.4621 1.00000
222 -2.4550 1.00000
223 -2.4461 1.00000
224 -2.4404 1.00000
225 -2.4361 1.00000
226 -2.4327 1.00000
227 -2.4301 1.00000
228 -2.4252 1.00000
229 -2.4205 1.00000
230 -2.4154 1.00000
231 -2.3909 1.00000
232 -2.3736 1.00000
233 -2.3515 1.00000
234 -2.3405 1.00000
235 -2.3282 1.00000
236 -2.3219 1.00000
237 -2.2462 1.00000
238 -2.2415 1.00000
239 -2.2289 1.00000
240 -2.2271 1.00000
241 -2.1931 1.00000
242 -2.1704 1.00000
243 -2.1621 1.00000
244 -2.1252 1.00000
245 -2.0695 1.00000
246 -2.0558 1.00000
247 -2.0309 1.00000
248 -2.0248 1.00000
249 -1.9840 1.00000
250 -1.9731 1.00000
251 -1.9649 1.00000
252 -1.9581 1.00000
253 -1.8707 1.00000
254 -1.8633 1.00000
255 -1.8473 1.00000
256 -1.8415 1.00000
257 -1.7752 1.00000
258 -1.7685 1.00000
259 -1.6886 1.00000
260 -1.6691 1.00000
261 -1.6640 1.00000
262 -1.6438 1.00000
263 -1.6380 1.00000
264 -1.6237 1.00000
265 -1.6203 1.00000
266 -1.5859 1.00000
267 -1.5769 1.00000
268 -1.4889 1.00000
269 -1.4820 1.00000
270 -1.4679 1.00000
271 -1.4600 1.00000
272 -1.4545 1.00000
273 -1.4445 1.00000
274 -1.4014 1.00000
275 -1.3957 1.00000
276 -1.3813 1.00000
277 -1.3700 1.00000
278 -1.3652 1.00000
279 -1.3623 1.00000
280 -1.3567 1.00000
281 -1.3340 1.00000
282 -1.3275 1.00000
283 -1.3214 1.00000
284 -1.2942 1.00000
285 -1.2717 1.00000
286 -1.2600 1.00000
287 -1.2450 1.00000
288 -1.2139 1.00000
289 -1.1997 1.00000
290 -1.1696 1.00000
291 -1.1669 1.00000
292 -1.1154 1.00000
293 -1.1081 1.00000
294 -1.1026 1.00000
295 -1.1005 1.00000
296 -1.0816 1.00000
297 -1.0537 1.00000
298 -0.9471 1.00000
299 -0.9353 1.00000
300 -0.9192 1.00000
301 -0.8930 1.00000
302 -0.8834 1.00000
303 -0.8789 1.00000
304 -0.8472 1.00000
305 -0.8327 1.00000
306 -0.8172 1.00000
307 -0.7759 1.00000
308 -0.7672 1.00000
309 -0.7471 1.00000
310 -0.7080 1.00000
311 -0.6968 1.00000
312 -0.6946 1.00000
313 -0.6804 1.00000
314 -0.6468 1.00000
315 -0.6299 1.00000
316 -0.6289 1.00000
317 -0.5821 1.00000
318 -0.5785 1.00000
319 -0.5738 1.00000
320 -0.5595 1.00000
321 -0.5175 1.00000
322 -0.5135 1.00000
323 -0.4806 1.00000
324 -0.4711 1.00000
325 -0.4581 1.00000
326 -0.4507 1.00000
327 -0.4436 1.00000
328 -0.4334 1.00001
329 -0.4286 1.00002
330 -0.3975 1.00055
331 -0.3962 1.00062
332 -0.3876 1.00135
333 -0.3863 1.00152
334 -0.3732 1.00436
335 -0.3657 1.00736
336 -0.3281 1.03512
337 -0.2796 0.74479
338 -0.2565 0.36796
339 -0.2482 0.24137
340 -0.2390 0.12590
341 -0.1988 -0.03440
342 -0.1908 -0.02887
343 -0.1835 -0.02227
344 -0.1823 -0.02111
345 -0.1766 -0.01617
346 -0.1716 -0.01237
347 -0.1536 -0.00375
348 -0.1499 -0.00282
349 -0.0185 -0.00000
350 0.0027 -0.00000
351 0.0065 -0.00000
352 0.0350 -0.00000
353 0.0464 -0.00000
354 0.0637 -0.00000
355 0.0761 -0.00000
356 0.0774 -0.00000
357 0.2729 -0.00000
358 0.3936 -0.00000
359 0.4097 -0.00000
360 0.4106 -0.00000
361 0.5162 -0.00000
362 0.5463 -0.00000
363 0.5845 -0.00000
364 0.5912 -0.00000
365 0.6710 -0.00000
366 1.2197 0.00000
367 1.3443 0.00000
368 1.3474 0.00000
369 1.4062 0.00000
370 1.5085 0.00000
371 1.5942 0.00000
372 1.6517 0.00000
373 1.6983 0.00000
374 1.7151 0.00000
375 1.7185 0.00000
376 1.8411 0.00000
377 1.9163 0.00000
378 2.0341 0.00000
379 2.0416 0.00000
380 2.2164 0.00000
381 2.2229 0.00000
382 2.6929 0.00000
383 2.7112 0.00000
384 2.7282 0.00000
385 2.7556 0.00000
386 2.9000 0.00000
387 3.0404 0.00000
388 3.2610 0.00000
389 3.2645 0.00000
390 3.2846 0.00000
391 3.3172 0.00000
392 3.7192 0.00000
393 3.7617 0.00000
394 3.8520 0.00000
395 3.8925 0.00000
396 3.9991 0.00000
397 4.0312 0.00000
398 4.0547 0.00000
399 4.1845 0.00000
400 4.2082 0.00000
401 4.7217 0.00000
402 4.9808 0.00000
403 4.9952 0.00000
404 5.0444 0.00000
405 5.1356 0.00000
406 5.1990 0.00000
407 5.2389 0.00000
408 5.3439 0.00000
409 5.3709 0.00000
410 5.3933 0.00000
411 5.4326 0.00000
412 5.4923 0.00000
413 5.6080 0.00000
414 5.6640 0.00000
415 5.7200 0.00000
416 5.7601 0.00000
417 5.8514 0.00000
418 5.8782 0.00000
419 5.8978 0.00000
420 5.9150 0.00000
421 5.9321 0.00000
422 5.9458 0.00000
423 5.9563 0.00000
424 5.9697 0.00000
425 6.0312 0.00000
426 6.0640 0.00000
427 6.1735 0.00000
428 6.2570 0.00000
429 6.3497 0.00000
430 6.4319 0.00000
431 6.4644 0.00000
432 6.5901 0.00000
433 6.6111 0.00000
434 6.6559 0.00000
435 6.6801 0.00000
436 6.7147 0.00000
437 6.7345 0.00000
438 6.7464 0.00000
439 6.8093 0.00000
440 6.8379 0.00000
441 6.8662 0.00000
442 6.9046 0.00000
443 6.9390 0.00000
444 7.0075 0.00000
445 7.0686 0.00000
446 7.1626 0.00000
447 7.2619 0.00000
448 7.3016 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1565 1.00000
2 -22.2096 1.00000
3 -21.5073 1.00000
4 -20.6987 1.00000
5 -10.2070 1.00000
6 -9.8129 1.00000
7 -9.4535 1.00000
8 -9.1675 1.00000
9 -9.1605 1.00000
10 -9.1558 1.00000
11 -7.8519 1.00000
12 -7.8307 1.00000
13 -7.8250 1.00000
14 -7.4704 1.00000
15 -7.4658 1.00000
16 -7.4562 1.00000
17 -7.3509 1.00000
18 -7.0032 1.00000
19 -6.9933 1.00000
20 -6.9880 1.00000
21 -6.9856 1.00000
22 -6.9834 1.00000
23 -6.9736 1.00000
24 -6.7129 1.00000
25 -6.7092 1.00000
26 -6.7028 1.00000
27 -6.7005 1.00000
28 -6.6952 1.00000
29 -6.6933 1.00000
30 -6.6686 1.00000
31 -6.6306 1.00000
32 -6.6259 1.00000
33 -6.6231 1.00000
34 -6.6215 1.00000
35 -6.6131 1.00000
36 -6.5982 1.00000
37 -6.4911 1.00000
38 -6.4876 1.00000
39 -6.4814 1.00000
40 -6.4759 1.00000
41 -6.4698 1.00000
42 -6.4595 1.00000
43 -6.4269 1.00000
44 -6.4225 1.00000
45 -6.4158 1.00000
46 -6.3160 1.00000
47 -6.2813 1.00000
48 -6.1835 1.00000
49 -6.1830 1.00000
50 -6.1788 1.00000
51 -6.1753 1.00000
52 -6.1734 1.00000
53 -6.1667 1.00000
54 -6.0626 1.00000
55 -6.0530 1.00000
56 -6.0458 1.00000
57 -6.0224 1.00000
58 -5.9943 1.00000
59 -5.9911 1.00000
60 -5.9880 1.00000
61 -5.9875 1.00000
62 -5.9847 1.00000
63 -5.7764 1.00000
64 -5.7029 1.00000
65 -5.6970 1.00000
66 -5.6915 1.00000
67 -5.6875 1.00000
68 -5.6858 1.00000
69 -5.6825 1.00000
70 -5.6808 1.00000
71 -5.6761 1.00000
72 -5.6526 1.00000
73 -5.6401 1.00000
74 -5.6354 1.00000
75 -5.5897 1.00000
76 -5.5550 1.00000
77 -5.5530 1.00000
78 -5.5453 1.00000
79 -5.5301 1.00000
80 -5.5258 1.00000
81 -5.5203 1.00000
82 -5.4273 1.00000
83 -5.4212 1.00000
84 -5.4028 1.00000
85 -5.2111 1.00000
86 -5.1960 1.00000
87 -5.1880 1.00000
88 -5.1047 1.00000
89 -5.0750 1.00000
90 -5.0730 1.00000
91 -5.0702 1.00000
92 -5.0668 1.00000
93 -5.0630 1.00000
94 -5.0539 1.00000
95 -5.0494 1.00000
96 -5.0445 1.00000
97 -5.0404 1.00000
98 -5.0221 1.00000
99 -4.9246 1.00000
100 -4.9164 1.00000
101 -4.9151 1.00000
102 -4.8217 1.00000
103 -4.7948 1.00000
104 -4.7324 1.00000
105 -4.7275 1.00000
106 -4.7205 1.00000
107 -4.7073 1.00000
108 -4.7034 1.00000
109 -4.6980 1.00000
110 -4.6539 1.00000
111 -4.5625 1.00000
112 -4.5600 1.00000
113 -4.5414 1.00000
114 -4.4492 1.00000
115 -4.4456 1.00000
116 -4.4162 1.00000
117 -4.3518 1.00000
118 -4.3454 1.00000
119 -4.3406 1.00000
120 -4.3370 1.00000
121 -4.3342 1.00000
122 -4.3330 1.00000
123 -4.3303 1.00000
124 -4.3264 1.00000
125 -4.3215 1.00000
126 -4.3193 1.00000
127 -4.3168 1.00000
128 -4.2908 1.00000
129 -4.2117 1.00000
130 -4.0648 1.00000
131 -4.0422 1.00000
132 -4.0368 1.00000
133 -4.0171 1.00000
134 -4.0143 1.00000
135 -4.0070 1.00000
136 -4.0034 1.00000
137 -3.9899 1.00000
138 -3.9744 1.00000
139 -3.9556 1.00000
140 -3.9440 1.00000
141 -3.8688 1.00000
142 -3.8646 1.00000
143 -3.8610 1.00000
144 -3.8569 1.00000
145 -3.8496 1.00000
146 -3.8481 1.00000
147 -3.7728 1.00000
148 -3.7684 1.00000
149 -3.7647 1.00000
150 -3.7603 1.00000
151 -3.7585 1.00000
152 -3.7560 1.00000
153 -3.7507 1.00000
154 -3.7317 1.00000
155 -3.7281 1.00000
156 -3.6987 1.00000
157 -3.6941 1.00000
158 -3.6832 1.00000
159 -3.6800 1.00000
160 -3.6661 1.00000
161 -3.6570 1.00000
162 -3.6213 1.00000
163 -3.6128 1.00000
164 -3.6010 1.00000
165 -3.5544 1.00000
166 -3.5491 1.00000
167 -3.5189 1.00000
168 -3.5008 1.00000
169 -3.4801 1.00000
170 -3.4745 1.00000
171 -3.4693 1.00000
172 -3.4642 1.00000
173 -3.4618 1.00000
174 -3.4585 1.00000
175 -3.4536 1.00000
176 -3.4494 1.00000
177 -3.4380 1.00000
178 -3.4298 1.00000
179 -3.4251 1.00000
180 -3.4133 1.00000
181 -3.3780 1.00000
182 -3.3765 1.00000
183 -3.3704 1.00000
184 -3.3311 1.00000
185 -3.3249 1.00000
186 -3.3140 1.00000
187 -3.2983 1.00000
188 -3.2950 1.00000
189 -3.2819 1.00000
190 -3.2425 1.00000
191 -3.2322 1.00000
192 -3.1668 1.00000
193 -3.1612 1.00000
194 -3.1462 1.00000
195 -3.1404 1.00000
196 -3.1309 1.00000
197 -3.0385 1.00000
198 -3.0353 1.00000
199 -3.0307 1.00000
200 -3.0287 1.00000
201 -3.0214 1.00000
202 -3.0023 1.00000
203 -2.9948 1.00000
204 -2.9650 1.00000
205 -2.9585 1.00000
206 -2.9274 1.00000
207 -2.8827 1.00000
208 -2.8586 1.00000
209 -2.8522 1.00000
210 -2.7635 1.00000
211 -2.7401 1.00000
212 -2.7341 1.00000
213 -2.4863 1.00000
214 -2.4752 1.00000
215 -2.4694 1.00000
216 -2.4153 1.00000
217 -2.4087 1.00000
218 -2.4023 1.00000
219 -2.3980 1.00000
220 -2.3939 1.00000
221 -2.3883 1.00000
222 -2.3669 1.00000
223 -2.3562 1.00000
224 -2.3503 1.00000
225 -2.3117 1.00000
226 -2.3075 1.00000
227 -2.2963 1.00000
228 -2.2778 1.00000
229 -2.2686 1.00000
230 -2.2555 1.00000
231 -2.2466 1.00000
232 -2.2417 1.00000
233 -2.2363 1.00000
234 -2.2251 1.00000
235 -2.2204 1.00000
236 -2.2043 1.00000
237 -2.1983 1.00000
238 -2.1660 1.00000
239 -2.1277 1.00000
240 -2.1189 1.00000
241 -2.1121 1.00000
242 -2.1088 1.00000
243 -2.1057 1.00000
244 -2.0983 1.00000
245 -2.0841 1.00000
246 -2.0634 1.00000
247 -1.9952 1.00000
248 -1.9854 1.00000
249 -1.9762 1.00000
250 -1.9725 1.00000
251 -1.9682 1.00000
252 -1.9626 1.00000
253 -1.9452 1.00000
254 -1.9384 1.00000
255 -1.9203 1.00000
256 -1.9177 1.00000
257 -1.9128 1.00000
258 -1.8921 1.00000
259 -1.8700 1.00000
260 -1.8644 1.00000
261 -1.8602 1.00000
262 -1.6466 1.00000
263 -1.6263 1.00000
264 -1.6043 1.00000
265 -1.5276 1.00000
266 -1.5216 1.00000
267 -1.5175 1.00000
268 -1.4748 1.00000
269 -1.4663 1.00000
270 -1.4620 1.00000
271 -1.4587 1.00000
272 -1.4551 1.00000
273 -1.4334 1.00000
274 -1.3673 1.00000
275 -1.3625 1.00000
276 -1.3437 1.00000
277 -1.2630 1.00000
278 -1.2538 1.00000
279 -1.2495 1.00000
280 -1.2436 1.00000
281 -1.2403 1.00000
282 -1.2356 1.00000
283 -1.2282 1.00000
284 -1.2196 1.00000
285 -1.1976 1.00000
286 -1.1411 1.00000
287 -1.1205 1.00000
288 -1.1074 1.00000
289 -1.0961 1.00000
290 -1.0931 1.00000
291 -1.0867 1.00000
292 -1.0803 1.00000
293 -1.0755 1.00000
294 -1.0712 1.00000
295 -1.0687 1.00000
296 -1.0638 1.00000
297 -1.0469 1.00000
298 -1.0390 1.00000
299 -1.0360 1.00000
300 -1.0280 1.00000
301 -0.9884 1.00000
302 -0.9712 1.00000
303 -0.9418 1.00000
304 -0.8725 1.00000
305 -0.8023 1.00000
306 -0.7940 1.00000
307 -0.7853 1.00000
308 -0.7757 1.00000
309 -0.7713 1.00000
310 -0.7313 1.00000
311 -0.6826 1.00000
312 -0.6765 1.00000
313 -0.6676 1.00000
314 -0.6090 1.00000
315 -0.5997 1.00000
316 -0.5955 1.00000
317 -0.5930 1.00000
318 -0.5853 1.00000
319 -0.5726 1.00000
320 -0.5656 1.00000
321 -0.5604 1.00000
322 -0.5407 1.00000
323 -0.5064 1.00000
324 -0.4990 1.00000
325 -0.4963 1.00000
326 -0.4916 1.00000
327 -0.4854 1.00000
328 -0.4725 1.00000
329 -0.4608 1.00000
330 -0.4547 1.00000
331 -0.4464 1.00000
332 -0.4410 1.00000
333 -0.4382 1.00001
334 -0.4348 1.00001
335 -0.4320 1.00001
336 -0.4277 1.00002
337 -0.4227 1.00004
338 -0.4182 1.00006
339 -0.4162 1.00008
340 -0.3963 1.00061
341 -0.3931 1.00083
342 -0.3805 1.00247
343 -0.2822 0.78063
344 -0.1572 -0.00487
345 -0.1532 -0.00364
346 -0.1469 -0.00221
347 -0.1430 -0.00158
348 -0.1402 -0.00124
349 -0.1220 -0.00021
350 -0.0982 -0.00001
351 -0.0943 -0.00001
352 -0.0711 -0.00000
353 0.1767 -0.00000
354 0.1806 -0.00000
355 0.1931 -0.00000
356 0.1975 -0.00000
357 0.1986 -0.00000
358 0.2049 -0.00000
359 0.4022 -0.00000
360 0.4121 -0.00000
361 0.4181 -0.00000
362 0.4241 -0.00000
363 0.4279 -0.00000
364 0.4290 -0.00000
365 0.5279 -0.00000
366 0.5540 -0.00000
367 0.6038 -0.00000
368 0.9397 -0.00000
369 0.9511 -0.00000
370 1.0629 -0.00000
371 1.4408 0.00000
372 1.4513 0.00000
373 1.4623 0.00000
374 1.4715 0.00000
375 1.4740 0.00000
376 1.6002 0.00000
377 1.7070 0.00000
378 2.4620 0.00000
379 2.4974 0.00000
380 2.5435 0.00000
381 2.6192 0.00000
382 2.6532 0.00000
383 2.7759 0.00000
384 3.0316 0.00000
385 3.0362 0.00000
386 3.0377 0.00000
387 3.5009 0.00000
388 3.5080 0.00000
389 3.5144 0.00000
390 3.7033 0.00000
391 3.7260 0.00000
392 3.7399 0.00000
393 3.7612 0.00000
394 3.7701 0.00000
395 3.8876 0.00000
396 3.9661 0.00000
397 3.9759 0.00000
398 3.9864 0.00000
399 4.3769 0.00000
400 4.3830 0.00000
401 4.3898 0.00000
402 4.6348 0.00000
403 4.6803 0.00000
404 4.6863 0.00000
405 4.7954 0.00000
406 4.9348 0.00000
407 5.0634 0.00000
408 5.2192 0.00000
409 5.3201 0.00000
410 5.3484 0.00000
411 5.4588 0.00000
412 5.5620 0.00000
413 5.6965 0.00000
414 5.7130 0.00000
415 5.7464 0.00000
416 5.7848 0.00000
417 5.8314 0.00000
418 5.8530 0.00000
419 5.9226 0.00000
420 5.9604 0.00000
421 6.0099 0.00000
422 6.0391 0.00000
423 6.1499 0.00000
424 6.1979 0.00000
425 6.2932 0.00000
426 6.3172 0.00000
427 6.3410 0.00000
428 6.3715 0.00000
429 6.3962 0.00000
430 6.4273 0.00000
431 6.4426 0.00000
432 6.5036 0.00000
433 6.5491 0.00000
434 6.5659 0.00000
435 6.5868 0.00000
436 6.5952 0.00000
437 6.6768 0.00000
438 6.7461 0.00000
439 6.8646 0.00000
440 6.9223 0.00000
441 6.9281 0.00000
442 7.0167 0.00000
443 7.3657 0.00000
444 7.4795 0.00000
445 7.5286 0.00000
446 7.6110 0.00000
447 7.7947 0.00000
448 7.8791 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
-6.716 0.000 -0.001 -0.012 0.000 -6.812 0.000 -0.001
0.000 -6.600 -0.000 0.001 -0.012 0.000 -6.700 -0.000
-0.001 -0.000 -6.592 -0.000 0.001 -0.001 -0.000 -6.691
-0.012 0.001 -0.000 -6.602 0.000 -0.012 0.001 -0.000
0.000 -0.012 0.001 0.000 -6.716 0.000 -0.011 0.001
-6.812 0.000 -0.001 -0.012 0.000 -6.892 0.000 -0.001
0.000 -6.700 -0.000 0.001 -0.011 0.000 -6.783 -0.000
-0.001 -0.000 -6.691 -0.000 0.001 -0.001 -0.000 -6.775
-0.012 0.001 -0.000 -6.701 0.000 -0.011 0.001 -0.000
0.000 -0.011 0.001 0.000 -6.812 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
-6.716 0.000 -0.001 -0.012 0.000 -6.812 0.000 -0.001
0.000 -6.600 -0.000 0.001 -0.012 0.000 -6.700 -0.000
-0.001 -0.000 -6.592 -0.000 0.001 -0.001 -0.000 -6.691
-0.012 0.001 -0.000 -6.602 0.000 -0.012 0.001 -0.000
0.000 -0.012 0.001 0.000 -6.716 0.000 -0.011 0.001
-6.812 0.000 -0.001 -0.012 0.000 -6.892 0.000 -0.001
0.000 -6.700 -0.000 0.001 -0.011 0.000 -6.783 -0.000
-0.001 -0.000 -6.691 -0.000 0.001 -0.001 -0.000 -6.775
-0.012 0.001 -0.000 -6.701 0.000 -0.011 0.001 -0.000
0.000 -0.011 0.001 0.000 -6.812 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
3.181 0.003 -0.005 -0.240 0.002 -2.144 -0.003 0.003 0.055 -0.002 0.003 -0.001 0.000 0.000 -0.051 -0.000
0.003 4.041 -0.007 0.009 -0.238 -0.003 -2.247 0.004 -0.006 0.060 -0.000 0.000 -0.272 0.000 0.001 0.016
-0.005 -0.007 4.390 -0.003 0.001 0.003 0.004 -2.807 0.002 0.000 0.845 -0.138 0.000 -0.337 0.000 -0.000
-0.240 0.009 -0.003 4.020 0.008 0.063 -0.006 0.002 -2.235 -0.006 -0.003 -0.000 0.000 0.000 -0.273 -0.000
0.002 -0.238 0.001 0.008 3.182 -0.002 0.052 0.000 -0.006 -2.146 -0.003 0.001 -0.050 -0.001 0.001 0.003
-2.144 -0.003 0.003 0.063 -0.002 2.740 0.003 -0.002 0.071 0.001 -0.001 -0.000 -0.000 -0.000 0.051 0.000
-0.003 -2.247 0.004 -0.006 0.052 0.003 2.280 -0.001 0.004 0.074 -0.000 0.000 0.258 0.000 -0.001 -0.018
0.003 0.004 -2.807 0.002 0.000 -0.002 -0.001 3.002 -0.001 -0.001 -0.732 0.095 -0.000 0.390 0.000 0.000
0.055 -0.006 0.002 -2.235 -0.006 0.071 0.004 -0.001 2.274 0.004 0.003 -0.000 -0.001 -0.000 0.259 0.000
-0.002 0.060 0.000 -0.006 -2.146 0.001 0.074 -0.001 0.004 2.742 0.002 -0.000 0.050 0.001 -0.000 -0.003
0.003 -0.000 0.845 -0.003 -0.003 -0.001 -0.000 -0.732 0.003 0.002 2.329 -0.474 0.001 0.193 -0.000 -0.000
-0.001 0.000 -0.138 -0.000 0.001 -0.000 0.000 0.095 -0.000 -0.000 -0.474 0.120 -0.000 -0.069 0.000 0.000
0.000 -0.272 0.000 0.000 -0.050 -0.000 0.258 -0.000 -0.001 0.050 0.001 -0.000 0.281 0.000 -0.000 -0.015
0.000 0.000 -0.337 0.000 -0.001 -0.000 0.000 0.390 -0.000 0.001 0.193 -0.069 0.000 0.156 0.000 0.000
-0.051 0.001 0.000 -0.273 0.001 0.051 -0.001 0.000 0.259 -0.000 -0.000 0.000 -0.000 0.000 0.281 0.000
-0.000 0.016 -0.000 -0.000 0.003 0.000 -0.018 0.000 0.000 -0.003 -0.000 0.000 -0.015 0.000 0.000 0.001
-0.000 -0.000 0.008 -0.000 0.000 0.000 -0.000 -0.021 0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000
0.003 -0.000 0.000 0.016 -0.000 -0.003 0.000 -0.000 -0.018 0.000 0.000 -0.000 0.000 -0.000 -0.015 -0.000
total augmentation occupancy for first ion, spin component: 2
-0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
-0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64929
E6 (eV) : -19.8967
E8 (eV) : -17.7526
% E8 : 47.15
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65220 1353.65220 1353.65220
Ewald 385763.11565384984.38636************ -259.56194 228.13284 156.23836
Hartree395918.88655395302.08709************ -122.74030 163.66828 178.53327
E(xc) -2990.83082 -2991.42989 -3010.59419 -0.54453 0.23587 -0.18181
Local ************************799721.45546 355.82862 -386.66742 -341.73954
n-local 308.60124 308.07523 243.97176 -0.49424 0.00216 -0.61656
augment 3336.21530 3336.61917 3450.99120 1.14229 -0.62165 0.28671
Kinetic 9851.25368 9856.76038 10178.20442 26.52608 -5.26014 7.87332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62434 -39.55882 -26.57452 0.00445 -0.01628 -0.03569
-------------------------------------------------------------------------------------
Total -64.88222 -65.53693 1.87321 0.16043 -0.52634 0.35805
in kB -33.61269 -33.95186 0.97043 0.08311 -0.27268 0.18549
external pressure = -22.20 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
11.086899820 0.000000000 0.000000000 0.090196540 -0.052074996 0.000000000
5.543449850 9.601536930 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410360 0.000000000 0.000000000 0.034420552
length of vectors
11.086899820 11.086899822 29.052410360 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.924E+00 0.449E+00 0.287E+04 0.925E+00 -.431E+00 -.286E+04 -.345E-02 -.154E-01 -.107E+01 0.468E-04 -.203E-03 -.251E-03
-.140E+00 -.107E+01 0.287E+04 0.142E+00 0.108E+01 -.287E+04 -.817E-03 -.533E-02 -.107E+01 -.190E-03 0.306E-03 -.122E-03
-.443E+00 -.248E+00 0.287E+04 0.439E+00 0.258E+00 -.287E+04 0.600E-02 -.773E-02 -.109E+01 -.369E-03 -.750E-04 -.146E-03
-.475E+00 -.132E+01 0.287E+04 0.464E+00 0.132E+01 -.287E+04 0.104E-01 -.219E-02 -.114E+01 -.168E-03 0.464E-04 -.630E-04
-.862E+00 0.360E+00 0.286E+04 0.855E+00 -.381E+00 -.286E+04 0.241E-02 0.183E-01 -.110E+01 0.373E-03 -.252E-03 0.400E-04
-.192E+01 -.915E+00 0.287E+04 0.184E+01 0.878E+00 -.286E+04 0.670E-01 0.339E-01 -.113E+01 0.199E-03 -.274E-04 -.803E-05
-.129E+01 0.175E+00 0.287E+04 0.129E+01 -.189E+00 -.287E+04 0.296E-02 0.114E-01 -.113E+01 -.594E-04 -.173E-03 -.164E-03
-.689E-01 -.761E+00 0.286E+04 0.531E-01 0.773E+00 -.286E+04 0.113E-01 -.138E-01 -.110E+01 0.654E-04 0.320E-03 0.150E-03
0.952E-02 0.224E+00 0.287E+04 -.224E-01 -.184E+00 -.287E+04 0.122E-01 -.286E-01 -.113E+01 0.284E-03 -.121E-03 -.193E-04
0.579E+00 0.142E+01 0.287E+04 -.572E+00 -.137E+01 -.286E+04 -.941E-02 -.419E-01 -.110E+01 0.471E-03 -.363E-03 0.225E-04
0.437E+00 0.119E+00 0.287E+04 -.431E+00 -.113E+00 -.287E+04 -.569E-02 -.474E-02 -.113E+01 0.737E-04 0.216E-03 -.108E-03
0.710E+00 0.536E+00 0.287E+04 -.734E+00 -.507E+00 -.287E+04 0.270E-01 -.245E-01 -.113E+01 -.148E-03 -.236E-03 0.150E-03
0.421E+00 -.601E-01 0.287E+04 -.382E+00 0.225E-01 -.287E+04 -.293E-01 0.346E-01 -.112E+01 -.122E-03 0.196E-03 -.466E-05
0.806E+00 0.449E+00 0.287E+04 -.802E+00 -.471E+00 -.287E+04 0.282E-02 0.213E-01 -.110E+01 -.439E-03 -.828E-04 0.171E-03
0.146E+01 -.447E-01 0.286E+04 -.142E+01 0.294E-01 -.286E+04 -.345E-01 0.110E-01 -.110E+01 -.141E-03 0.511E-03 0.221E-03
0.129E+01 0.800E+00 0.286E+04 -.130E+01 -.796E+00 -.286E+04 0.490E-02 -.414E-02 -.104E+01 0.127E-03 -.569E-04 0.260E-03
0.580E+00 -.708E+00 0.105E+04 -.582E+00 0.691E+00 -.105E+04 -.908E-03 0.585E-02 -.297E+00 0.392E-03 -.391E-04 0.976E-05
-.189E+01 -.259E+00 0.105E+04 0.192E+01 0.266E+00 -.105E+04 -.184E-01 0.690E-03 -.295E+00 0.260E-03 -.465E-03 -.958E-04
-.214E+01 -.193E+01 0.105E+04 0.214E+01 0.194E+01 -.105E+04 -.368E-02 -.850E-02 -.289E+00 -.201E-03 0.118E-03 -.579E-04
0.327E+01 0.442E+00 0.105E+04 -.326E+01 -.454E+00 -.105E+04 0.203E-01 -.880E-02 -.237E+00 0.650E-03 -.469E-03 -.791E-05
0.240E+00 0.188E+01 0.105E+04 -.260E+00 -.187E+01 -.105E+04 0.907E-02 -.146E-01 -.288E+00 -.227E-04 0.725E-03 0.137E-03
0.373E+01 0.309E+01 0.105E+04 -.371E+01 -.306E+01 -.105E+04 -.351E-01 -.266E-02 -.289E+00 0.147E-03 0.455E-03 0.145E-03
0.147E+00 -.768E+00 0.105E+04 -.124E+00 0.805E+00 -.105E+04 -.120E-01 -.368E-01 -.282E+00 -.163E-03 0.518E-03 0.353E-05
-.449E+00 0.543E+00 0.105E+04 0.553E+00 -.487E+00 -.105E+04 -.623E-01 -.339E-01 -.352E+00 0.396E-03 -.366E-05 0.138E-03
-.339E+01 -.772E+00 0.106E+04 0.339E+01 0.788E+00 -.106E+04 0.138E-01 -.251E-02 -.286E+00 -.635E-03 -.324E-03 0.764E-04
-.801E+00 -.421E+01 0.106E+04 0.805E+00 0.418E+01 -.106E+04 0.634E-02 0.339E-01 -.325E+00 -.527E-03 -.181E-03 -.823E-05
0.212E+01 -.511E+00 0.106E+04 -.215E+01 0.496E+00 -.106E+04 -.839E-02 0.194E-02 -.209E+00 -.274E-03 -.319E-03 0.161E-03
0.218E+01 -.183E+01 0.106E+04 -.220E+01 0.178E+01 -.106E+04 0.199E-01 0.141E-01 -.278E+00 0.337E-03 -.381E-03 0.558E-04
-.321E+01 0.241E+01 0.106E+04 0.319E+01 -.239E+01 -.106E+04 0.308E-01 -.271E-01 -.353E+00 -.333E-04 -.707E-04 0.114E-03
-.266E+00 0.123E+01 0.106E+04 0.251E+00 -.121E+01 -.105E+04 0.258E-01 -.601E-02 -.306E+00 0.384E-04 0.196E-03 0.159E-03
0.102E+00 0.372E+01 0.106E+04 -.170E+00 -.370E+01 -.106E+04 0.373E-01 -.164E-02 -.287E+00 -.507E-03 0.270E-03 0.267E-03
-.213E+00 -.172E+01 0.106E+04 0.225E+00 0.174E+01 -.106E+04 -.119E-01 -.116E-01 -.286E+00 0.148E-03 -.287E-04 0.490E-04
0.461E+01 0.138E+02 -.758E+03 -.479E+01 -.137E+02 0.758E+03 0.166E+00 -.910E-01 0.924E-01 -.768E-04 0.167E-03 -.453E-03
0.118E+02 -.106E+02 -.765E+03 -.118E+02 0.105E+02 0.765E+03 0.791E-02 0.114E+00 0.212E+00 0.426E-03 -.475E-03 -.478E-03
0.152E+02 0.901E+01 -.796E+03 -.149E+02 -.884E+01 0.796E+03 -.286E+00 -.159E+00 -.310E-01 0.424E-03 -.101E-03 -.481E-03
0.555E+01 -.497E+01 -.778E+03 -.554E+01 0.496E+01 0.778E+03 -.982E-02 0.833E-02 0.403E+00 0.460E-03 -.383E-03 -.309E-03
-.147E+01 0.143E+02 -.775E+03 0.151E+01 -.143E+02 0.774E+03 -.367E-01 -.160E-01 0.457E+00 -.746E-04 0.573E-03 -.288E-03
-.106E+01 -.118E+01 -.786E+03 0.108E+01 0.119E+01 0.785E+03 -.174E-01 0.250E-02 0.436E+00 0.987E-04 0.400E-03 -.191E-03
0.395E+01 0.105E+02 -.781E+03 -.396E+01 -.105E+02 0.781E+03 0.885E-02 0.202E-01 0.399E+00 0.716E-04 0.693E-03 -.413E-03
0.539E+01 -.545E+01 -.776E+03 -.535E+01 0.545E+01 0.775E+03 -.412E-01 -.404E-02 0.499E+00 0.356E-03 0.955E-04 -.291E-03
-.116E+02 -.775E+01 -.771E+03 0.116E+02 0.773E+01 0.771E+03 0.339E-02 0.190E-01 0.400E+00 -.349E-03 -.316E-03 -.510E-04
-.134E+02 0.995E+01 -.748E+03 0.134E+02 -.100E+02 0.748E+03 -.445E-02 0.888E-01 0.477E+00 -.529E-03 -.164E-03 -.136E-03
-.599E+01 -.127E+02 -.738E+03 0.599E+01 0.127E+02 0.738E+03 0.950E-03 -.287E-01 0.364E+00 -.540E-03 -.430E-03 -.228E-03
-.439E+01 0.414E+01 -.776E+03 0.443E+01 -.420E+01 0.776E+03 -.451E-01 0.591E-01 0.493E+00 0.190E-03 -.442E-03 -.192E-03
-.576E+01 -.949E+01 -.777E+03 0.576E+01 0.949E+01 0.776E+03 0.582E-02 -.313E-02 0.443E+00 -.372E-03 0.999E-04 -.163E-03
0.127E+01 0.108E+01 -.784E+03 -.130E+01 -.104E+01 0.783E+03 0.222E-01 -.384E-01 0.456E+00 -.473E-04 0.322E-03 -.304E-03
0.136E+01 -.142E+02 -.763E+03 -.142E+01 0.142E+02 0.763E+03 0.602E-01 -.439E-01 0.541E+00 -.830E-04 -.157E-03 -.329E-03
-.366E+01 0.459E+01 -.785E+03 0.367E+01 -.459E+01 0.785E+03 -.224E-02 0.715E-02 0.364E+00 0.495E-04 0.118E-03 -.669E-04
-.300E+02 0.252E+02 -.240E+04 0.303E+02 -.253E+02 0.240E+04 -.321E+00 0.180E+00 0.162E+01 -.214E-03 -.111E-03 -.759E-03
0.974E+01 0.757E+02 -.257E+04 -.963E+01 -.761E+02 0.257E+04 -.116E+00 0.360E+00 0.993E+00 0.965E-04 0.429E-03 -.595E-03
0.623E+02 0.334E+02 -.246E+04 -.626E+02 -.337E+02 0.246E+04 0.363E+00 0.281E+00 0.223E+01 0.232E-03 -.116E-03 -.701E-03
-.296E+02 0.568E+02 -.259E+04 0.296E+02 -.568E+02 0.259E+04 -.150E-01 0.728E-01 0.642E+00 -.732E-05 0.146E-03 -.474E-03
0.110E+02 -.838E+02 -.251E+04 -.109E+02 0.843E+02 0.251E+04 -.142E+00 -.476E+00 0.847E+00 0.279E-04 -.271E-03 -.607E-03
0.501E+01 -.213E+02 -.263E+04 -.503E+01 0.213E+02 0.263E+04 0.195E-01 -.812E-02 0.901E+00 0.131E-03 0.202E-03 -.331E-03
0.440E+02 -.473E+02 -.258E+04 -.441E+02 0.475E+02 0.258E+04 0.147E+00 -.256E+00 0.720E+00 0.389E-03 -.162E-03 -.330E-03
0.248E+01 0.104E+02 -.263E+04 -.249E+01 -.105E+02 0.263E+04 0.286E-03 0.361E-01 0.945E+00 0.142E-03 0.356E-03 -.293E-03
0.285E+02 0.379E+02 -.262E+04 -.287E+02 -.382E+02 0.262E+04 0.138E+00 0.299E+00 0.112E+01 -.466E-04 0.258E-03 -.482E-03
0.310E+02 0.870E+01 -.261E+04 -.313E+02 -.870E+01 0.260E+04 0.322E+00 0.363E-02 0.107E+01 0.187E-03 -.391E-03 -.370E-03
-.919E+01 0.182E+02 -.263E+04 0.919E+01 -.182E+02 0.263E+04 -.394E-02 0.790E-02 0.944E+00 -.440E-04 -.290E-04 -.396E-03
-.563E+02 0.115E+02 -.257E+04 0.564E+02 -.115E+02 0.257E+04 -.166E+00 0.478E-02 0.743E+00 -.218E-03 -.311E-03 -.397E-03
-.606E+01 -.912E+00 -.263E+04 0.607E+01 0.886E+00 0.263E+04 -.130E-01 0.296E-01 0.964E+00 -.874E-04 0.156E-03 -.195E-03
-.432E+02 -.611E+02 -.256E+04 0.433E+02 0.611E+02 0.256E+04 -.759E-01 -.158E-01 0.427E+00 -.287E-03 -.198E-03 -.322E-03
-.128E+01 -.332E+02 -.262E+04 0.132E+01 0.332E+02 0.262E+04 -.458E-01 -.314E-02 0.936E+00 -.188E-03 0.112E-03 -.374E-03
-.132E+02 -.230E+02 -.262E+04 0.131E+02 0.230E+02 0.262E+04 0.234E-01 0.231E-02 0.961E+00 -.136E-03 -.660E-04 -.118E-03
-.543E+02 0.834E+02 -.277E+03 0.590E+02 -.903E+02 0.275E+03 -.461E+01 0.670E+01 0.158E+01 0.139E-04 -.570E-04 -.368E-04
-.483E+02 -.729E+02 -.262E+03 0.523E+02 0.795E+02 0.258E+03 -.385E+01 -.635E+01 0.335E+01 0.714E-05 0.182E-04 -.593E-04
-.419E+02 0.473E+01 -.312E+03 0.495E+02 -.499E+01 0.314E+03 -.757E+01 0.225E+00 -.128E+01 -.467E-04 -.168E-04 -.366E-04
0.436E+02 -.853E+02 -.319E+03 -.464E+02 0.933E+02 0.320E+03 0.271E+01 -.782E+01 -.804E+00 -.224E-04 -.114E-04 0.232E-05
0.240E+01 0.322E+02 -.172E+04 -.372E+02 -.308E+02 0.174E+04 0.345E+02 -.156E+01 -.205E+02 -.816E-04 -.109E-03 -.308E-03
0.145E+03 0.522E+02 -.187E+04 -.169E+03 -.883E+02 0.187E+04 0.235E+02 0.359E+02 -.179E+00 -.176E-03 -.111E-03 -.204E-03
-.319E+03 0.345E+02 -.145E+04 0.369E+03 -.365E+02 0.144E+04 -.497E+02 0.231E+01 0.747E+01 0.258E-03 -.165E-03 0.510E-03
0.147E+03 -.244E+03 -.145E+04 -.172E+03 0.285E+03 0.146E+04 0.251E+02 -.412E+02 -.106E+02 -.183E-03 0.195E-03 0.581E-03
0.943E+02 0.190E+03 -.149E+04 -.985E+02 -.198E+03 0.149E+04 0.330E+01 0.788E+01 -.148E+01 -.241E-04 -.203E-03 0.532E-03
-----------------------------------------------------------------------------------------------
-.234E+02 0.367E+01 0.227E+02 0.313E-12 0.313E-12 0.432E-11 0.234E+02 -.367E+01 -.227E+02 -.265E-03 -.450E-03 -.886E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.06392 6.39214 29.05022 -0.002407 0.002359 -0.097703
9.67885 8.79124 29.04831 0.000885 -0.003506 -0.093569
8.29382 6.39248 29.04939 0.001652 0.001538 -0.103090
6.90699 8.79300 29.04562 -0.000407 0.000760 -0.113244
12.45071 3.99090 0.00341 -0.004437 -0.002125 -0.091594
11.06479 1.59169 29.04977 -0.011117 -0.003427 -0.112524
9.67943 3.99061 29.04783 -0.001167 -0.002588 -0.113220
2.75012 1.59193 0.00481 -0.004499 -0.001369 -0.092981
15.22113 8.79320 29.04560 -0.000410 0.011509 -0.107417
13.83514 6.39161 29.05142 -0.001812 0.007998 -0.094817
12.45017 8.79170 29.04755 0.000222 0.001394 -0.109491
5.52051 6.39229 29.04850 0.002833 0.004910 -0.098498
8.29355 1.58969 29.04893 0.009813 -0.002945 -0.112884
6.90689 3.99019 29.04829 0.006205 -0.000680 -0.092756
5.52051 1.58993 0.00221 0.005643 -0.003938 -0.095148
4.13411 3.99031 0.00334 0.000427 0.000055 -0.107586
12.45068 7.18967 2.27971 -0.003102 -0.011320 0.093518
11.06662 4.79056 2.28055 0.006936 0.007102 0.084735
9.68008 7.19036 2.28168 0.000952 -0.001865 0.108331
13.83939 4.78907 2.29010 0.027462 -0.021020 0.152579
11.06457 9.59046 2.28052 -0.011151 -0.002145 0.091421
4.13733 2.39299 2.29436 -0.013677 0.027193 0.134790
8.29565 9.59245 2.27869 0.011172 0.001010 0.084920
12.45895 2.39385 2.28990 0.041959 0.021834 0.120613
8.29414 4.78959 2.27449 0.007857 0.013281 0.077378
6.90822 7.19210 2.27416 0.009911 0.002231 0.083041
5.52115 4.78979 2.28011 -0.031756 -0.014001 0.129000
15.22211 7.18931 2.27554 0.001586 -0.034791 0.102703
9.68156 2.39039 2.27950 0.011939 -0.014273 0.085078
13.83662 9.59254 2.27874 0.011408 0.009534 0.082459
6.90441 2.39105 2.27999 -0.030637 0.010213 0.096172
16.61023 9.59515 2.27508 -0.000161 0.008852 0.079087
5.51244 3.19107 4.55373 -0.018219 -0.004723 -0.020689
4.13783 5.58491 4.55227 0.000625 0.005411 -0.009897
2.76563 3.19509 4.58103 0.010837 0.010928 0.012796
12.45036 5.58690 4.54287 0.001587 0.001309 0.010086
6.91065 0.78874 4.53686 0.002966 0.007614 0.004409
11.06892 7.98743 4.53858 0.004848 0.007599 0.002403
4.13583 0.78301 4.54392 0.001124 0.007976 0.009855
13.84147 7.99156 4.53009 0.002032 0.002781 0.008755
9.68185 5.58291 4.53885 0.003670 0.001470 -0.005734
8.29910 3.18026 4.52407 -0.002661 0.007553 0.013897
6.91375 5.59421 4.52383 -0.004539 -0.001887 0.013397
11.07313 3.18333 4.53641 -0.005095 0.006308 0.011279
8.29354 7.99099 4.53450 -0.000354 0.004536 0.003726
1.36721 0.79193 4.53749 -0.004030 0.003133 0.003693
5.52083 7.99769 4.52158 -0.004122 -0.001301 0.010773
9.68324 0.78858 4.54137 -0.000651 0.004102 0.003587
6.92012 3.98227 6.78035 0.021587 -0.000509 -0.072802
5.52657 1.56305 6.83639 -0.000482 0.022934 -0.005699
4.12046 3.98733 6.90447 0.019491 -0.011671 -0.022474
8.29834 1.57773 6.84744 -0.005182 0.024497 -0.004264
5.53451 6.41090 6.80939 0.001584 -0.016734 0.010832
15.22527 8.78878 6.83947 -0.000401 0.008529 -0.017800
13.82519 6.40396 6.83090 0.001505 -0.000916 -0.002779
12.45353 8.78368 6.84065 0.000045 0.005506 -0.015306
2.74446 1.56537 6.84814 0.000244 0.008260 -0.005288
12.43132 3.98570 6.84784 0.004049 0.002168 -0.012347
11.06650 1.58150 6.84521 -0.011395 0.004204 -0.013967
9.68823 3.98201 6.83800 -0.039241 0.011203 0.009043
9.68201 8.77928 6.84328 -0.004117 0.003535 -0.017837
8.30502 6.39043 6.84099 -0.027892 -0.028639 0.022660
6.91160 8.78563 6.83642 -0.003272 -0.001248 -0.018120
11.06405 6.38550 6.84509 -0.004585 0.006435 -0.017890
7.52311 3.45724 9.38937 0.087472 -0.192479 -0.124372
7.44501 4.98862 9.17563 0.167935 0.290475 -0.193185
5.25543 4.27035 9.35137 0.086277 -0.027182 -0.022847
3.98321 5.19418 9.28225 -0.067708 0.123180 0.037741
6.96593 4.23685 9.58408 -0.337660 -0.089795 -0.183806
4.27518 4.26754 9.18750 -0.180838 -0.233055 -0.110364
8.62967 4.36881 11.74413 0.895805 0.292763 0.141897
6.51735 5.62739 12.24507 0.282209 0.064347 -0.166339
7.20884 4.38341 11.95743 -0.915568 -0.340396 0.763676
-----------------------------------------------------------------------------------
total drift: -0.000100 0.000115 0.000650
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4516812352 eV
energy without entropy= -455.4531128753 energy(sigma->0) = -455.45215845
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.216 7.203 7.794
2 0.376 0.215 7.203 7.794
3 0.376 0.216 7.203 7.794
4 0.375 0.215 7.204 7.794
5 0.376 0.216 7.202 7.794
6 0.376 0.215 7.205 7.796
7 0.376 0.215 7.203 7.794
8 0.376 0.216 7.202 7.794
9 0.375 0.215 7.205 7.795
10 0.375 0.215 7.203 7.794
11 0.375 0.215 7.204 7.794
12 0.375 0.215 7.203 7.794
13 0.375 0.215 7.205 7.795
14 0.375 0.215 7.203 7.794
15 0.375 0.216 7.203 7.794
16 0.377 0.215 7.203 7.795
17 0.366 0.275 7.198 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.365 0.273 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.837
23 0.366 0.275 7.198 7.839
24 0.365 0.273 7.201 7.840
25 0.366 0.275 7.198 7.839
26 0.367 0.275 7.197 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.197 7.837
31 0.365 0.274 7.201 7.840
32 0.366 0.275 7.196 7.837
33 0.366 0.274 7.196 7.835
34 0.365 0.272 7.198 7.835
35 0.365 0.273 7.192 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.272 7.199 7.836
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.836
40 0.365 0.272 7.199 7.837
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.838
43 0.366 0.274 7.198 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.374 0.223 7.216 7.813
50 0.374 0.212 7.210 7.797
51 0.353 0.231 7.175 7.759
52 0.376 0.215 7.205 7.796
53 0.376 0.216 7.214 7.806
54 0.376 0.215 7.201 7.792
55 0.377 0.216 7.210 7.802
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.213 7.207 7.795
59 0.376 0.215 7.201 7.792
60 0.376 0.217 7.203 7.796
61 0.376 0.216 7.200 7.792
62 0.378 0.218 7.205 7.801
63 0.376 0.216 7.199 7.792
64 0.376 0.216 7.200 7.792
65 1.159 0.628 0.354 2.141
66 1.155 0.637 0.352 2.144
67 1.146 0.695 0.342 2.182
68 1.171 0.629 0.352 2.151
69 0.147 0.643 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.154 0.626 0.000 0.781
72 0.155 0.623 0.000 0.778
73 0.522 0.696 0.116 1.333
--------------------------------------------------
tot 29.46 21.48 462.36 513.29
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): 6052.999
User time (sec): 4880.369
System time (sec): 1172.629
Elapsed time (sec): 6057.592
Maximum memory used (kb): 219440.
Average memory used (kb): N/A
Minor page faults: 251243
Major page faults: 0
Voluntary context switches: 3735