iterations/neb3_max1_image05_iter9_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 2024.10.03 00:10:20
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 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 5 2.77 11 2.77 7 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 8 2.77 15 2.77 11 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 7 2.77 4 2.77 12 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78
32 2.78
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 3 2.77 6 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.78 5 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 10 2.78 35 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77
33 2.78 16 2.78 12 2.78 14 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
12 2.78 10 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 48 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.78 27 2.78 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 18 2.77 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.441 0.338- 66 0.98 65 0.98
70 0.170 0.422 0.314- 68 0.98 67 1.00
71 0.532 0.466 0.404-
72 0.282 0.596 0.431-
73 0.399 0.472 0.410-
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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666694060 0.666699030 0.999889190
0.416700630 0.916692050 0.999889010
0.416703380 0.666697030 0.999892710
0.166701950 0.916693110 0.999880610
0.916684540 0.416685350 0.999880710
0.916674840 0.166670040 0.999873050
0.666696500 0.416695280 0.999879050
0.166692590 0.166680400 0.999880930
0.916682470 0.916732320 0.999879870
0.916682700 0.666725620 0.999884460
0.666699930 0.916698210 0.999878080
0.166694480 0.666717250 0.999890440
0.666738590 0.166676820 0.999875970
0.416724280 0.416690260 0.999888860
0.416729010 0.166679420 0.999883690
0.166702490 0.416697220 0.999873060
0.750035990 0.749983940 0.078005210
0.750034120 0.500046260 0.078002550
0.500039900 0.750008020 0.078027590
0.000140800 0.499946200 0.078061540
0.500011390 0.000012470 0.078001730
0.249956530 0.250111100 0.078050290
0.250058600 0.000017970 0.077997830
0.000108750 0.250083700 0.078028810
0.500023860 0.500057170 0.078001370
0.250062690 0.750012200 0.078002510
0.249974220 0.499963390 0.078048670
0.000091250 0.749896900 0.078021310
0.750084510 0.249961180 0.077999770
0.750051250 0.000044890 0.078002750
0.499930030 0.250058250 0.078016160
0.000001830 0.000044190 0.077999300
0.332616590 0.333101830 0.156084850
0.084221110 0.582033080 0.156290350
0.084476100 0.333490130 0.156559810
0.833642720 0.582919680 0.155664130
0.584122930 0.082953160 0.155442590
0.584036780 0.832804920 0.155588960
0.333968700 0.082400170 0.155576870
0.834062560 0.832907950 0.155415610
0.583910380 0.582551000 0.155709600
0.584559970 0.332165730 0.155235240
0.333821870 0.583261120 0.155463680
0.834205810 0.332572720 0.155432810
0.333705540 0.832782380 0.155639670
0.083506720 0.083052220 0.155415500
0.083306640 0.833203970 0.155342120
0.833893500 0.082761660 0.155808070
0.420002070 0.415167590 0.233456750
0.419734060 0.163002500 0.234504090
0.167911170 0.414666400 0.236930810
0.668220460 0.165062440 0.235208060
0.167728580 0.667468660 0.234453960
0.917595000 0.915594620 0.234977310
0.915839560 0.667069230 0.234736020
0.667965160 0.915241020 0.234878100
0.167976170 0.163126290 0.234588620
0.915582080 0.415647960 0.234732750
0.917590230 0.165331100 0.234958330
0.668045630 0.415351730 0.235038750
0.418081050 0.914688250 0.234918770
0.417970940 0.665628510 0.235336060
0.167714710 0.915294510 0.234857650
0.667244840 0.665608980 0.235006830
0.474690200 0.352328050 0.330931750
0.395924630 0.509402070 0.318387960
0.251623540 0.431024170 0.323273360
0.086021290 0.510506300 0.320852420
0.390251650 0.440755780 0.337976450
0.169554050 0.421673310 0.313816430
0.531739920 0.465671040 0.403785910
0.282276620 0.596307560 0.430924490
0.399014530 0.472362400 0.410192830
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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 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)
0.66669406 0.66669903 0.99988919
0.41670063 0.91669205 0.99988901
0.41670338 0.66669703 0.99989271
0.16670195 0.91669311 0.99988061
0.91668454 0.41668535 0.99988071
0.91667484 0.16667004 0.99987305
0.66669650 0.41669528 0.99987905
0.16669259 0.16668040 0.99988093
0.91668247 0.91673232 0.99987987
0.91668270 0.66672562 0.99988446
0.66669993 0.91669821 0.99987808
0.16669448 0.66671725 0.99989044
0.66673859 0.16667682 0.99987597
0.41672428 0.41669026 0.99988886
0.41672901 0.16667942 0.99988369
0.16670249 0.41669722 0.99987306
0.75003599 0.74998394 0.07800521
0.75003412 0.50004626 0.07800255
0.50003990 0.75000802 0.07802759
0.00014080 0.49994620 0.07806154
0.50001139 0.00001247 0.07800173
0.24995653 0.25011110 0.07805029
0.25005860 0.00001797 0.07799783
0.00010875 0.25008370 0.07802881
0.50002386 0.50005717 0.07800137
0.25006269 0.75001220 0.07800251
0.24997422 0.49996339 0.07804867
0.00009125 0.74989690 0.07802131
0.75008451 0.24996118 0.07799977
0.75005125 0.00004489 0.07800275
0.49993003 0.25005825 0.07801616
0.00000183 0.00004419 0.07799930
0.33261659 0.33310183 0.15608485
0.08422111 0.58203308 0.15629035
0.08447610 0.33349013 0.15655981
0.83364272 0.58291968 0.15566413
0.58412293 0.08295316 0.15544259
0.58403678 0.83280492 0.15558896
0.33396870 0.08240017 0.15557687
0.83406256 0.83290795 0.15541561
0.58391038 0.58255100 0.15570960
0.58455997 0.33216573 0.15523524
0.33382187 0.58326112 0.15546368
0.83420581 0.33257272 0.15543281
0.33370554 0.83278238 0.15563967
0.08350672 0.08305222 0.15541550
0.08330664 0.83320397 0.15534212
0.83389350 0.08276166 0.15580807
0.42000207 0.41516759 0.23345675
0.41973406 0.16300250 0.23450409
0.16791117 0.41466640 0.23693081
0.66822046 0.16506244 0.23520806
0.16772858 0.66746866 0.23445396
0.91759500 0.91559462 0.23497731
0.91583956 0.66706923 0.23473602
0.66796516 0.91524102 0.23487810
0.16797617 0.16312629 0.23458862
0.91558208 0.41564796 0.23473275
0.91759023 0.16533110 0.23495833
0.66804563 0.41535173 0.23503875
0.41808105 0.91468825 0.23491877
0.41797094 0.66562851 0.23533606
0.16771471 0.91529451 0.23485765
0.66724484 0.66560898 0.23500683
0.47469020 0.35232805 0.33093175
0.39592463 0.50940207 0.31838796
0.25162354 0.43102417 0.32327336
0.08602129 0.51050630 0.32085242
0.39025165 0.44075578 0.33797645
0.16955405 0.42167331 0.31381643
0.53173992 0.46567104 0.40378591
0.28227662 0.59630756 0.43092449
0.39901453 0.47236240 0.41019283
position of ions in cartesian coordinates (Angst):
11.08738310 6.40133543 29.04919072
9.70155475 8.80165267 29.04918549
8.31575034 6.40131623 29.04929299
6.92985026 8.80166285 29.04894145
12.47306422 4.00081982 29.04894436
11.08700931 1.60028856 29.04872182
9.70152686 4.00091517 29.04889613
2.77208854 1.60038803 29.04895075
15.24502664 8.80203933 29.04891995
13.85912955 6.40159074 29.04905330
12.47330613 8.80171182 29.04886795
5.54403876 6.40151037 29.04922704
8.31602868 1.60035366 29.04880665
6.93008203 4.00086697 29.04918114
5.54421189 1.60037862 29.04903093
4.15815403 4.00093379 29.04872211
12.47307247 7.20099858 2.26623934
11.08753471 4.80121269 2.26616207
9.70152431 7.20122978 2.26688954
2.77298779 4.80025196 2.26787587
5.54364540 0.00011973 2.26613824
4.15772142 2.40145099 2.26754903
2.77247431 0.00017254 2.26602494
1.38753218 2.40118791 2.26692498
8.31575644 4.80131744 2.26612778
6.93007516 7.20126992 2.26616090
5.54296123 4.80041701 2.26750196
4.15802764 7.20016286 2.26670709
9.70175925 2.40001153 2.26608130
8.31599204 0.00043101 2.26616788
6.92885965 2.40094355 2.26655747
0.00026525 0.00042429 2.26606764
5.53422020 3.19828956 4.53464106
4.16022230 5.58841218 4.54061133
2.78526393 3.20201784 4.54843979
12.47389956 5.59692490 4.52241813
6.93595920 0.79647784 4.51598186
11.09176980 7.99620729 4.52023426
4.15945880 0.79116828 4.51988302
13.86435176 7.99719653 4.51519803
9.70309832 5.59338500 4.52373914
8.32230204 3.18930156 4.50995784
6.93432854 5.60020325 4.51659457
11.09235663 3.19320929 4.51569773
8.31624742 7.99599087 4.52170751
1.38622648 0.79742897 4.51519483
5.54243693 8.00003878 4.51306296
9.70407896 0.79463914 4.52659993
6.95798172 3.98624699 6.78248122
5.55714575 1.56507454 6.81290897
4.16029680 3.98143480 6.88341104
8.32350879 1.58485313 6.83336100
5.55966913 6.40872506 6.81145258
15.24883698 8.79111566 6.82665716
13.85168652 6.40488992 6.81964710
12.47925575 8.78772055 6.82377487
2.76661743 1.56626312 6.81536477
12.45509063 3.99085928 6.81955210
11.08973580 1.58743268 6.82610574
9.70903663 3.98801502 6.82844214
9.70575136 8.78241311 6.82495643
8.32388037 6.39105679 6.83707971
6.93332556 8.78823414 6.82318074
11.08744690 6.39086928 6.82751478
7.21595570 3.38289082 9.61436489
7.21342168 4.89104284 9.24993756
5.17908595 4.13849453 9.39187020
3.78367558 4.90164515 9.32153606
6.76998864 4.23193295 9.81903040
4.21735370 4.04871190 9.11712360
8.47677144 4.47115774 11.73095382
6.43517379 5.72546912 12.51939497
7.04235153 4.53540508 11.91709028
--------------------------------------------------------------------------------------------------------
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 4764 (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) : 0.4221733E+04 (-0.2538642E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.460240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792640
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400452.40812387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34350028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00100226
eigenvalues EBANDS = 2458.41310505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.73284050 eV
energy without entropy = 4221.73183824 energy(sigma->0) = 4221.73250641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4326406E+04 (-0.3931289E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.460240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792640
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400452.40812387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34350028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00275588
eigenvalues EBANDS = -1867.98923223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.67325492 eV
energy without entropy = -104.67049904 energy(sigma->0) = -104.67233630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3215387E+03 (-0.3010884E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.460240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792640
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400452.40812387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34350028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01209072
eigenvalues EBANDS = -2189.54281094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.21198703 eV
energy without entropy = -426.22407775 energy(sigma->0) = -426.21601727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8493681E+01 (-0.8337354E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.460240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792640
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400452.40812387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34350028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01414459
eigenvalues EBANDS = -2198.03854554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70566775 eV
energy without entropy = -434.71981235 energy(sigma->0) = -434.71038262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2856463E+00 (-0.2849691E+00)
number of electron 674.0000014 magnetization 69.8812514
augmentation part 188.3943788 magnetization 53.6484972
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.460240
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10093E+02 rms(broyden)= 0.10093E+02
rms(prec ) = 0.10166E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792640
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400452.40812387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34350028
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01420381
eigenvalues EBANDS = -2198.32425104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99131404 eV
energy without entropy = -435.00551785 energy(sigma->0) = -434.99604864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4627858E+02 (-0.1066607E+02)
number of electron 674.0000016 magnetization 67.0817963
augmentation part 199.4783470 magnetization 51.4396613
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.889057 electrons x Angstroem
Tr[quadrupol] -14389.581861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023124 eV
added-field ion interaction 18.765269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73210E+01 rms(broyden)= 0.73204E+01
rms(prec ) = 0.78758E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.39432684
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399607.53920811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.73554658
PAW double counting = 52175.80394768 -50467.99218941
entropy T*S EENTRO = 0.01155381
eigenvalues EBANDS = -2931.01021914
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.71273507 eV
energy without entropy = -388.72428888 energy(sigma->0) = -388.71658634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11458
total energy-change (2. order) :-0.4523880E+03 (-0.4829980E+02)
number of electron 674.0000013 magnetization 65.5185646
augmentation part 180.7582242 magnetization 44.7476622
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -6.843469 electrons x Angstroem
Tr[quadrupol] -14394.684714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.370094 eV
added-field ion interaction -389.463687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15422E+02 rms(broyden)= 0.15422E+02
rms(prec ) = 0.20796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
1.0565 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 962.81840029
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400452.51814021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04445169
PAW double counting = 56061.40304899 -54386.37513091
entropy T*S EENTRO = 0.00370220
eigenvalues EBANDS = -2089.36061128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.10077256 eV
energy without entropy = -841.10447476 energy(sigma->0) = -841.10200663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9997
total energy-change (2. order) : 0.3431683E+03 (-0.1211916E+02)
number of electron 674.0000015 magnetization 62.6812778
augmentation part 195.5814218 magnetization 50.3642654
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.281798 electrons x Angstroem
Tr[quadrupol] -14404.845909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.152318 eV
added-field ion interaction 109.433735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92286E+01 rms(broyden)= 0.92282E+01
rms(prec ) = 0.10361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
1.3967 0.3311 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1462.93359903
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400169.72427318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.76254963
PAW double counting = 58067.11191774 -56417.29366383
entropy T*S EENTRO = -0.01102313
eigenvalues EBANDS = -2503.59503990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.93242696 eV
energy without entropy = -497.92140383 energy(sigma->0) = -497.92875259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.8128069E+02 (-0.6729632E+01)
number of electron 674.0000015 magnetization 60.1899714
augmentation part 200.4532965 magnetization 48.7761427
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.275333 electrons x Angstroem
Tr[quadrupol] -14381.511092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002218 eV
added-field ion interaction -9.097386 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57685E+01 rms(broyden)= 0.57684E+01
rms(prec ) = 0.76361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
1.6710 0.6591 0.3738 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.55257802
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399534.87266304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37363909
PAW double counting = 60829.01856014 -59209.25171557
entropy T*S EENTRO = -0.01801820
eigenvalues EBANDS = -2913.33762550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65173839 eV
energy without entropy = -416.63372018 energy(sigma->0) = -416.64573232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) : 0.1724028E+02 (-0.4375163E+01)
number of electron 674.0000015 magnetization 58.4556431
augmentation part 199.1671250 magnetization 43.2036938
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.780232 electrons x Angstroem
Tr[quadrupol] -14413.548234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.226131 eV
added-field ion interaction -66.977303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49762E+01 rms(broyden)= 0.49758E+01
rms(prec ) = 0.70000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6674
1.8194 0.1250 0.5407 0.5407 0.3112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.44874805
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400267.48789061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73779881
PAW double counting = 61273.41356238 -59645.88596829
entropy T*S EENTRO = 0.00531010
eigenvalues EBANDS = -2113.52652185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.41145474 eV
energy without entropy = -399.41676484 energy(sigma->0) = -399.41322477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.2092041E+02 (-0.2123243E+01)
number of electron 674.0000016 magnetization 57.0723045
augmentation part 199.4781524 magnetization 38.7087435
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.402081 electrons x Angstroem
Tr[quadrupol] -14423.524784
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.057510 eV
added-field ion interaction -54.693239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37328E+01 rms(broyden)= 0.37325E+01
rms(prec ) = 0.44159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
2.0691 0.5990 0.4232 0.4232 0.1254 0.2537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1298.90143299
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400470.23632921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.88756580
PAW double counting = 61942.78263274 -60317.81659803
entropy T*S EENTRO = -0.00337849
eigenvalues EBANDS = -1901.88988124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.49104877 eV
energy without entropy = -378.48767028 energy(sigma->0) = -378.48992261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10005
total energy-change (2. order) : 0.6397246E+01 (-0.7325664E+00)
number of electron 674.0000015 magnetization 55.8384929
augmentation part 200.6056172 magnetization 39.2438969
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.561172 electrons x Angstroem
Tr[quadrupol] -14414.592654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009213 eV
added-field ion interaction -26.913492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22289E+01 rms(broyden)= 0.22281E+01
rms(prec ) = 0.26884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
2.0928 0.5060 0.5060 0.4831 0.4831 0.1252 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.72947724
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400253.83861805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18107789
PAW double counting = 62583.41331762 -60966.28449201
entropy T*S EENTRO = -0.00105558
eigenvalues EBANDS = -2129.17701676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.09380297 eV
energy without entropy = -372.09274739 energy(sigma->0) = -372.09345111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) :-0.1320015E+01 (-0.3507999E+00)
number of electron 674.0000015 magnetization 55.0481400
augmentation part 200.8632899 magnetization 38.9713213
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.039193 electrons x Angstroem
Tr[quadrupol] -14407.776255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000045 eV
added-field ion interaction 1.528881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17054E+01 rms(broyden)= 0.17053E+01
rms(prec ) = 0.19738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
2.0818 0.6068 0.6068 0.4650 0.4650 0.1252 0.3474 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.18101833
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400090.01087212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.31657449
PAW double counting = 62543.63617194 -60927.31595929
entropy T*S EENTRO = -0.00767917
eigenvalues EBANDS = -2320.09657865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.41381781 eV
energy without entropy = -373.40613864 energy(sigma->0) = -373.41125809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.9364758E+00 (-0.1325522E+00)
number of electron 674.0000015 magnetization 52.9289222
augmentation part 200.9319788 magnetization 37.1272644
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.249443 electrons x Angstroem
Tr[quadrupol] -14404.072721
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001820 eV
added-field ion interaction 10.474662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12624E+01 rms(broyden)= 0.12623E+01
rms(prec ) = 0.13487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
2.0503 0.9333 0.9333 0.4877 0.4877 0.4310 0.1252 0.2664 0.2031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.12502398
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400012.75039079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.81051621
PAW double counting = 62499.33076237 -60882.73927282
entropy T*S EENTRO = -0.01206521
eigenvalues EBANDS = -2405.99837400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.35029358 eV
energy without entropy = -374.33822837 energy(sigma->0) = -374.34627184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.6803610E+01 (-0.1768376E+00)
number of electron 674.0000015 magnetization 50.6232072
augmentation part 201.1414624 magnetization 34.8573808
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.630025 electrons x Angstroem
Tr[quadrupol] -14396.781924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011612 eV
added-field ion interaction 39.614366 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13506E+01 rms(broyden)= 0.13505E+01
rms(prec ) = 0.15713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
2.0004 1.1255 1.1255 0.5255 0.5255 0.3701 0.3701 0.1252 0.2493 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.25493547
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399860.46874454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.33250890
PAW double counting = 62457.99484588 -60840.83350908
entropy T*S EENTRO = -0.00518456
eigenvalues EBANDS = -2590.31226214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.15390341 eV
energy without entropy = -381.14871884 energy(sigma->0) = -381.15217522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.4593554E+01 (-0.1800889E+00)
number of electron 674.0000015 magnetization 48.3732879
augmentation part 201.0307329 magnetization 33.2278954
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.956122 electrons x Angstroem
Tr[quadrupol] -14394.428998
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026744 eV
added-field ion interaction 68.676644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13081E+01 rms(broyden)= 0.13080E+01
rms(prec ) = 0.15527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
1.7392 1.7392 0.9301 0.6144 0.6144 0.5107 0.1252 0.3517 0.3383 0.2627
0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.30208167
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399810.78591010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.98226920
PAW double counting = 62437.04718751 -60818.18454361
entropy T*S EENTRO = -0.01866894
eigenvalues EBANDS = -2672.97338020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.74745780 eV
energy without entropy = -385.72878886 energy(sigma->0) = -385.74123482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10834
total energy-change (2. order) :-0.3700094E+01 (-0.1506889E+00)
number of electron 674.0000015 magnetization 47.8447889
augmentation part 200.8797957 magnetization 33.1194794
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.119457 electrons x Angstroem
Tr[quadrupol] -14394.038338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036662 eV
added-field ion interaction 53.688532 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11053E+01 rms(broyden)= 0.11046E+01
rms(prec ) = 0.11683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
1.8397 1.8397 0.6266 0.6266 0.6950 0.6950 0.3325 0.3325 0.1252 0.2657
0.2065 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.30405200
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399838.01468199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.50884117
PAW double counting = 62404.89066483 -60784.19000052
entropy T*S EENTRO = -0.00441452
eigenvalues EBANDS = -2633.82551939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.44755174 eV
energy without entropy = -389.44313722 energy(sigma->0) = -389.44608024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10060
total energy-change (2. order) : 0.1173645E+00 (-0.1768494E-01)
number of electron 674.0000015 magnetization 45.0070097
augmentation part 200.6129168 magnetization 30.3077917
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.083331 electrons x Angstroem
Tr[quadrupol] -14395.396993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034334 eV
added-field ion interaction 68.117141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73136E+00 rms(broyden)= 0.73110E+00
rms(prec ) = 0.75581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6673
1.9955 1.9955 0.6306 0.6306 0.7276 0.7276 0.4056 0.4056 0.1252 0.3321
0.2519 0.2519 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.73498953
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399855.88812632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.34114767
PAW double counting = 62394.98749950 -60774.22226822
entropy T*S EENTRO = -0.00868764
eigenvalues EBANDS = -2630.15824847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.33018728 eV
energy without entropy = -389.32149964 energy(sigma->0) = -389.32729140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.4558954E+01 (-0.7341179E-01)
number of electron 674.0000015 magnetization 41.4144999
augmentation part 200.8137185 magnetization 27.4819719
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.187794 electrons x Angstroem
Tr[quadrupol] -14393.559392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.041274 eV
added-field ion interaction 78.229442 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94626E+00 rms(broyden)= 0.94594E+00
rms(prec ) = 0.10100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
2.1645 2.1645 0.8396 0.7885 0.7885 0.5997 0.5997 0.4032 0.4032 0.1252
0.3001 0.2376 0.2376 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.84034948
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399819.61759643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.09504062
PAW double counting = 62415.27830114 -60794.75801255
entropy T*S EENTRO = -0.01111854
eigenvalues EBANDS = -2677.59961182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.88914143 eV
energy without entropy = -393.87802289 energy(sigma->0) = -393.88543525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12150
total energy-change (2. order) :-0.2846019E+01 (-0.1027979E+00)
number of electron 674.0000015 magnetization 38.5823552
augmentation part 200.5226776 magnetization 26.1326930
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 1.158406 electrons x Angstroem
Tr[quadrupol] -14393.172980
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039257 eV
added-field ion interaction 76.293880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65781E+00 rms(broyden)= 0.65667E+00
rms(prec ) = 0.71541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.2463 2.2463 0.9980 0.9980 0.6066 0.6066 0.6619 0.4854 0.3554 0.3554
0.1252 0.2529 0.2529 0.2232 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.90680450
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399819.80172190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.92784066
PAW double counting = 62387.45748332 -60767.17390830
entropy T*S EENTRO = -0.01230695
eigenvalues EBANDS = -2675.92285836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.73516035 eV
energy without entropy = -396.72285340 energy(sigma->0) = -396.73105803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11823
total energy-change (2. order) :-0.3659732E+01 (-0.6814830E-01)
number of electron 674.0000015 magnetization 37.0880839
augmentation part 200.3672259 magnetization 25.6726355
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.108839 electrons x Angstroem
Tr[quadrupol] -14393.817328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035970 eV
added-field ion interaction 66.412655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53220E+00 rms(broyden)= 0.53198E+00
rms(prec ) = 0.54633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6954
2.2686 2.2686 1.0596 1.0596 0.6096 0.6096 0.5820 0.5820 0.1252 0.3356
0.3356 0.3078 0.3078 0.2392 0.2392 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.02886717
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399846.31238275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.94802275
PAW double counting = 62324.90559698 -60703.94949353
entropy T*S EENTRO = -0.01418888
eigenvalues EBANDS = -2640.88482070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.39489230 eV
energy without entropy = -400.38070342 energy(sigma->0) = -400.39016268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) :-0.1740371E+01 (-0.2195199E-01)
number of electron 674.0000015 magnetization 30.5736075
augmentation part 200.2920709 magnetization 19.7032748
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.056984 electrons x Angstroem
Tr[quadrupol] -14394.166174
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032684 eV
added-field ion interaction 60.153247 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49959E+00 rms(broyden)= 0.49957E+00
rms(prec ) = 0.51478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7923
3.1857 2.2825 1.3748 1.3748 0.7099 0.7099 0.6284 0.6284 0.4265 0.4265
0.4021 0.1252 0.3093 0.2434 0.2434 0.1962 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.77274456
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399859.64679939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.61197546
PAW double counting = 62291.54307570 -60670.21373803
entropy T*S EENTRO = -0.01319373
eigenvalues EBANDS = -2622.07283489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.13526365 eV
energy without entropy = -402.12206992 energy(sigma->0) = -402.13086574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13843
total energy-change (2. order) :-0.4998692E+01 (-0.2255558E+00)
number of electron 674.0000015 magnetization 26.4149085
augmentation part 200.0626672 magnetization 18.1063728
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.767370 electrons x Angstroem
Tr[quadrupol] -14395.093556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017227 eV
added-field ion interaction 34.513091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66520E+00 rms(broyden)= 0.66518E+00
rms(prec ) = 0.79056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8195
3.8397 2.4033 1.4406 1.4406 0.6990 0.6990 0.6445 0.6445 0.5572 0.4001
0.4001 0.1252 0.2968 0.2968 0.2388 0.2388 0.1951 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.14804628
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399897.10530763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.02405434
PAW double counting = 62173.96478751 -60552.00718721
entropy T*S EENTRO = -0.02660705
eigenvalues EBANDS = -2561.01524825
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.13395535 eV
energy without entropy = -407.10734830 energy(sigma->0) = -407.12508633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12848
total energy-change (2. order) :-0.2039264E+01 (-0.8700281E-01)
number of electron 674.0000015 magnetization 25.1146461
augmentation part 199.9386043 magnetization 18.6242828
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.595450 electrons x Angstroem
Tr[quadrupol] -14397.987943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010373 eV
added-field ion interaction 49.876536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66312E+00 rms(broyden)= 0.66311E+00
rms(prec ) = 0.80134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7770
3.8387 2.4000 1.4389 1.4389 0.6985 0.6985 0.6445 0.6445 0.5593 0.3999
0.3999 0.1252 0.2975 0.2975 0.2390 0.2390 0.1951 0.1911 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.51834503
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399931.72062567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72071971
PAW double counting = 62077.84234491 -60455.30146677
entropy T*S EENTRO = -0.02281207
eigenvalues EBANDS = -2543.09323085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.17321905 eV
energy without entropy = -409.15040698 energy(sigma->0) = -409.16561502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11029
total energy-change (2. order) :-0.5523762E+00 (-0.1064267E-01)
number of electron 674.0000015 magnetization 24.5049769
augmentation part 199.9024376 magnetization 18.6193315
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.547299 electrons x Angstroem
Tr[quadrupol] -14399.338205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008763 eV
added-field ion interaction 55.640863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60791E+00 rms(broyden)= 0.60790E+00
rms(prec ) = 0.71944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7480
3.8355 2.4033 1.4417 1.4417 0.6977 0.6977 0.6452 0.6452 0.5545 0.4004
0.4004 0.1252 0.2972 0.2972 0.2391 0.2391 0.1951 0.1914 0.1063 0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.28428202
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399947.28035369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.30671716
PAW double counting = 62049.21091152 -60426.54564674
entropy T*S EENTRO = -0.02176488
eigenvalues EBANDS = -2533.56324734
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.72559528 eV
energy without entropy = -409.70383040 energy(sigma->0) = -409.71834032
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10630
total energy-change (2. order) :-0.4516074E+00 (-0.2751854E-02)
number of electron 674.0000015 magnetization 25.0580449
augmentation part 199.8942385 magnetization 19.4803555
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.531566 electrons x Angstroem
Tr[quadrupol] -14399.834596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008266 eV
added-field ion interaction 58.799356 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59524E+00 rms(broyden)= 0.59524E+00
rms(prec ) = 0.69746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
3.8392 2.4017 1.4403 1.4403 0.6982 0.6982 0.6452 0.6452 0.5554 0.4002
0.4002 0.1252 0.2965 0.2965 0.2389 0.2389 0.1952 0.1913 0.1672 0.1387
0.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.44327200
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399953.68705582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.90104645
PAW double counting = 62038.16876217 -60415.49256128
entropy T*S EENTRO = -0.02096457
eigenvalues EBANDS = -2530.37320831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.17720269 eV
energy without entropy = -410.15623812 energy(sigma->0) = -410.17021450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.1492313E+00 (-0.9520991E-03)
number of electron 674.0000015 magnetization 27.2929510
augmentation part 199.8986959 magnetization 21.4222045
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.569871 electrons x Angstroem
Tr[quadrupol] -14399.768371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009501 eV
added-field ion interaction 64.736757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57078E+00 rms(broyden)= 0.57078E+00
rms(prec ) = 0.65943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8343
3.9601 2.3405 2.2874 1.3930 1.3930 0.7472 0.7472 0.6180 0.6180 0.6311
0.6311 0.4174 0.4174 0.3771 0.1252 0.3050 0.3050 0.2412 0.2412 0.1949
0.1949 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.37943785
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399950.11042069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99801843
PAW double counting = 62046.60318120 -60423.91161321
entropy T*S EENTRO = -0.02327470
eigenvalues EBANDS = -2539.84680692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.02797136 eV
energy without entropy = -410.00469666 energy(sigma->0) = -410.02021312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12389
total energy-change (2. order) : 0.5574938E+00 (-0.9070300E-02)
number of electron 674.0000015 magnetization 30.9124067
augmentation part 199.9301050 magnetization 23.8496350
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.670798 electrons x Angstroem
Tr[quadrupol] -14399.036838
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013164 eV
added-field ion interaction 78.203269 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57321E+00 rms(broyden)= 0.57321E+00
rms(prec ) = 0.67098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
5.0997 4.4398 2.3075 1.4111 1.4111 0.9107 0.9107 0.6894 0.6894 0.6179
0.6179 0.5431 0.3945 0.3945 0.1252 0.3098 0.3098 0.2907 0.2417 0.2417
0.1952 0.1952 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.84228673
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399932.89746077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.47646209
PAW double counting = 62080.78784120 -60458.21566965
entropy T*S EENTRO = -0.02533386
eigenvalues EBANDS = -2570.32210994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47047753 eV
energy without entropy = -409.44514367 energy(sigma->0) = -409.46203291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14238
total energy-change (2. order) : 0.3310847E+00 (-0.1489251E-01)
number of electron 674.0000015 magnetization 34.6447881
augmentation part 199.9638905 magnetization 25.7696918
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.683246 electrons x Angstroem
Tr[quadrupol] -14396.380520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013657 eV
added-field ion interaction 55.192011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70521E+00 rms(broyden)= 0.70520E+00
rms(prec ) = 0.86571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0469
7.0631 4.5893 2.4017 1.4292 1.4292 0.9843 0.9843 0.6246 0.6246 0.6636
0.6636 0.5848 0.3929 0.3929 0.1252 0.3116 0.3116 0.2947 0.2421 0.2421
0.2109 0.1948 0.1948 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.83053558
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399914.76927295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13499638
PAW double counting = 62106.57601978 -60484.05000341
entropy T*S EENTRO = -0.01922472
eigenvalues EBANDS = -2565.72595014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.13939280 eV
energy without entropy = -409.12016809 energy(sigma->0) = -409.13298456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13674
total energy-change (2. order) : 0.7998333E+00 (-0.1155119E-01)
number of electron 674.0000015 magnetization 24.5752680
augmentation part 199.9274629 magnetization 14.5253159
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.762119 electrons x Angstroem
Tr[quadrupol] -14396.752388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016992 eV
added-field ion interaction 77.480412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67256E+00 rms(broyden)= 0.67256E+00
rms(prec ) = 0.76790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9733
6.5129 2.1710 2.1710 2.2878 1.4681 1.4681 0.9428 0.9428 0.6252 0.6252
0.6876 0.6450 0.6450 0.3929 0.3929 0.1252 0.3206 0.3206 0.2989 0.2416
0.2416 0.2452 0.1951 0.1951 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.11560221
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399916.00673242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.20497610
PAW double counting = 62104.27117223 -60481.42178345
entropy T*S EENTRO = -0.00991327
eigenvalues EBANDS = -2587.37638755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.33955947 eV
energy without entropy = -408.32964620 energy(sigma->0) = -408.33625505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15973
total energy-change (2. order) :-0.2632267E+01 (-0.7928603E-01)
number of electron 674.0000015 magnetization 16.2578981
augmentation part 199.8830900 magnetization 10.3284919
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.524433 electrons x Angstroem
Tr[quadrupol] -14399.832429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008046 eV
added-field ion interaction 58.010274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75143E+00 rms(broyden)= 0.75141E+00
rms(prec ) = 0.85037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
8.0395 2.7378 2.7378 2.2996 1.4898 1.4898 0.9606 0.9606 0.6270 0.6270
0.6860 0.6393 0.6393 0.3932 0.3932 0.1252 0.3243 0.3243 0.3008 0.2414
0.2414 0.2600 0.1701 0.1954 0.1954 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.65440963
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399960.75569734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55860947
PAW double counting = 62022.15712245 -60399.36318062
entropy T*S EENTRO = -0.02169490
eigenvalues EBANDS = -2523.08490232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97182695 eV
energy without entropy = -410.95013205 energy(sigma->0) = -410.96459532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16036
total energy-change (2. order) :-0.1379665E+01 (-0.6559286E-01)
number of electron 674.0000015 magnetization 4.0462685
augmentation part 199.8091968 magnetization 1.3097757
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.157694 electrons x Angstroem
Tr[quadrupol] -14402.263129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000727 eV
added-field ion interaction 9.444907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65341E+00 rms(broyden)= 0.65339E+00
rms(prec ) = 0.71049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
10.9753 3.4040 3.4040 2.2870 1.4561 1.4561 0.9597 0.9597 0.6283 0.6283
0.6461 0.6461 0.6226 0.3963 0.3963 0.1252 0.3915 0.3621 0.3058 0.3058
0.2416 0.2416 0.2503 0.1952 0.1952 0.1701 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.09636096
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400013.43327023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.41256764
PAW double counting = 61927.25743405 -60304.12986576
entropy T*S EENTRO = 0.00196700
eigenvalues EBANDS = -2422.44019220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.35149188 eV
energy without entropy = -412.35345888 energy(sigma->0) = -412.35214755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16263
total energy-change (2. order) :-0.1569185E+01 (-0.6833289E-01)
number of electron 674.0000015 magnetization 1.5812179
augmentation part 199.7755288 magnetization 1.0265471
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.091573 electrons x Angstroem
Tr[quadrupol] -14407.005873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000245 eV
added-field ion interaction -3.572124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48755E+00 rms(broyden)= 0.48753E+00
rms(prec ) = 0.51003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
12.5048 3.3019 3.3019 2.2038 1.4319 1.4319 0.9364 0.9364 0.6303 0.6303
0.6515 0.6515 0.6384 0.3958 0.3958 0.4011 0.3825 0.1252 0.3049 0.3049
0.2916 0.2417 0.2417 0.2515 0.1951 0.1951 0.1698 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.07981298
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400071.32401359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.08445756
PAW double counting = 61829.76653497 -60206.26123303
entropy T*S EENTRO = 0.00677982
eigenvalues EBANDS = -2352.15652178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92067641 eV
energy without entropy = -413.92745623 energy(sigma->0) = -413.92293635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12512
total energy-change (2. order) :-0.1925054E+00 (-0.6089600E-02)
number of electron 674.0000015 magnetization 3.7158385
augmentation part 199.7990741 magnetization 3.7528945
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.143853 electrons x Angstroem
Tr[quadrupol] -14407.980453
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000605 eV
added-field ion interaction -4.323886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44735E+00 rms(broyden)= 0.44735E+00
rms(prec ) = 0.46856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
12.7763 3.1864 3.1864 2.1241 1.5123 1.5123 0.9224 0.9224 0.7679 0.7679
0.6184 0.6184 0.6432 0.5566 0.5566 0.3974 0.3974 0.1252 0.3639 0.3225
0.3225 0.3017 0.2416 0.2416 0.2474 0.1951 0.1951 0.1697 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.32769012
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400078.58585504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.89675664
PAW double counting = 61857.15924413 -60234.10777485
entropy T*S EENTRO = 0.00668686
eigenvalues EBANDS = -2343.69343637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.11318184 eV
energy without entropy = -414.11986870 energy(sigma->0) = -414.11541079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12379
total energy-change (2. order) :-0.5206647E+00 (-0.5613363E-02)
number of electron 674.0000015 magnetization 4.4286383
augmentation part 199.8228681 magnetization 4.0884773
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.173827 electrons x Angstroem
Tr[quadrupol] -14407.765792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000884 eV
added-field ion interaction -4.706223 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37924E+00 rms(broyden)= 0.37923E+00
rms(prec ) = 0.40346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
14.3341 3.2791 3.2791 1.9620 1.6775 1.6775 1.0879 1.0879 0.8535 0.8535
0.6238 0.6238 0.5874 0.5874 0.5772 0.3973 0.3973 0.4249 0.1252 0.3217
0.3217 0.3069 0.2416 0.2416 0.2585 0.1951 0.1951 0.2166 0.1710 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94507448
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400073.60351275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34820283
PAW double counting = 61909.26300533 -60286.77142188
entropy T*S EENTRO = 0.00764782
eigenvalues EBANDS = -2347.70634906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.63384655 eV
energy without entropy = -414.64149436 energy(sigma->0) = -414.63639582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13828
total energy-change (2. order) :-0.6942417E+00 (-0.1054300E-01)
number of electron 674.0000015 magnetization 1.8033517
augmentation part 199.8800858 magnetization 1.3391289
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.231407 electrons x Angstroem
Tr[quadrupol] -14408.576916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001567 eV
added-field ion interaction -5.574716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33331E+00 rms(broyden)= 0.33330E+00
rms(prec ) = 0.37645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
16.7708 3.2254 3.2254 1.8611 1.8611 1.7238 1.1573 1.1573 0.8840 0.8840
0.6269 0.6269 0.6117 0.6117 0.5359 0.5359 0.3936 0.3936 0.1252 0.3256
0.3256 0.3162 0.2911 0.2416 0.2416 0.2492 0.1951 0.1951 0.1799 0.1703
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.07589970
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400074.13557882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58123203
PAW double counting = 61962.77861304 -60341.09072569
entropy T*S EENTRO = 0.00596505
eigenvalues EBANDS = -2345.42700018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32808821 eV
energy without entropy = -415.33405326 energy(sigma->0) = -415.33007656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12768
total energy-change (2. order) :-0.3248931E+00 (-0.6832543E-02)
number of electron 674.0000015 magnetization 0.7202219
augmentation part 199.9313287 magnetization 0.7712444
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.313110 electrons x Angstroem
Tr[quadrupol] -14409.973385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002868 eV
added-field ion interaction -17.819152 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31629E+00 rms(broyden)= 0.31629E+00
rms(prec ) = 0.39691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
19.0064 3.1278 3.1278 2.0230 2.0230 1.5289 1.2235 1.2235 0.9719 0.9719
0.6290 0.6290 0.6641 0.6641 0.5064 0.4866 0.4866 0.3916 0.3916 0.3585
0.1252 0.3103 0.3103 0.2900 0.2416 0.2416 0.2467 0.1951 0.1951 0.1740
0.1703 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.83016152
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400079.13022591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14250558
PAW double counting = 61967.03561539 -60345.80613708
entropy T*S EENTRO = 0.00565207
eigenvalues EBANDS = -2327.61405957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65298133 eV
energy without entropy = -415.65863340 energy(sigma->0) = -415.65486535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11246
total energy-change (2. order) :-0.6589474E-01 (-0.2388070E-02)
number of electron 674.0000015 magnetization 0.9106994
augmentation part 199.9685756 magnetization 1.1406159
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.318338 electrons x Angstroem
Tr[quadrupol] -14410.198748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002965 eV
added-field ion interaction -13.367720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28554E+00 rms(broyden)= 0.28554E+00
rms(prec ) = 0.36084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
20.4946 3.1256 3.1256 2.0583 2.0583 1.5206 1.3613 1.3613 1.0111 1.0111
0.6950 0.6950 0.6260 0.6260 0.6339 0.4871 0.4871 0.3978 0.3978 0.3839
0.1252 0.3182 0.3182 0.3119 0.2714 0.2416 0.2416 0.2452 0.1951 0.1951
0.1741 0.1702 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.28149756
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400068.63248237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.90631936
PAW double counting = 61971.83286988 -60350.90901854
entropy T*S EENTRO = 0.00493997
eigenvalues EBANDS = -2342.08650860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71887607 eV
energy without entropy = -415.72381603 energy(sigma->0) = -415.72052272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11119
total energy-change (2. order) :-0.2631593E+00 (-0.2088816E-02)
number of electron 674.0000015 magnetization 1.1223073
augmentation part 200.0052230 magnetization 1.2770925
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.287434 electrons x Angstroem
Tr[quadrupol] -14409.583176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002417 eV
added-field ion interaction -9.497209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22787E+00 rms(broyden)= 0.22787E+00
rms(prec ) = 0.28663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
20.9650 3.1297 3.1297 1.8472 1.8472 1.7553 1.5576 1.5576 1.0024 1.0024
0.7357 0.7357 0.6228 0.6228 0.6562 0.5230 0.5230 0.4597 0.3967 0.3967
0.1252 0.3209 0.3209 0.3150 0.2881 0.2416 0.2416 0.2556 0.2439 0.1951
0.1951 0.1703 0.1738 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.15255573
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400046.15489276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.44905683
PAW double counting = 61973.98908167 -60353.26883906
entropy T*S EENTRO = 0.00461423
eigenvalues EBANDS = -2368.03711872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98203541 eV
energy without entropy = -415.98664964 energy(sigma->0) = -415.98357349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.1863464E+00 (-0.1159826E-02)
number of electron 674.0000015 magnetization 1.1747022
augmentation part 200.0339749 magnetization 1.2750335
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.258977 electrons x Angstroem
Tr[quadrupol] -14408.685993
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001962 eV
added-field ion interaction -14.738466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18036E+00 rms(broyden)= 0.18036E+00
rms(prec ) = 0.22337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
21.0311 3.1080 3.1080 2.0460 1.7439 1.7439 1.5892 1.5892 1.0073 1.0073
0.7594 0.7594 0.6223 0.6223 0.6362 0.5453 0.5453 0.4649 0.3945 0.3945
0.1252 0.3304 0.3304 0.3011 0.3011 0.2902 0.2416 0.2416 0.2468 0.1951
0.1951 0.2153 0.1738 0.1703 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.91175352
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400022.95367416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12307179
PAW double counting = 61975.80085941 -60355.16761204
entropy T*S EENTRO = 0.00353683
eigenvalues EBANDS = -2385.76982387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.16838184 eV
energy without entropy = -416.17191867 energy(sigma->0) = -416.16956078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.1337712E+00 (-0.4609522E-03)
number of electron 674.0000015 magnetization 1.1950809
augmentation part 200.0469847 magnetization 1.2692519
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.210812 electrons x Angstroem
Tr[quadrupol] -14408.099892
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction -14.513319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16741E+00 rms(broyden)= 0.16741E+00
rms(prec ) = 0.21115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
21.1355 3.0609 3.0609 2.0947 2.0159 2.0159 1.4257 1.4257 1.0304 1.0304
0.8052 0.8052 0.6252 0.6252 0.5985 0.5985 0.5995 0.4409 0.4409 0.3919
0.3919 0.3653 0.1252 0.3129 0.3129 0.2942 0.2416 0.2416 0.2554 0.2435
0.1951 0.1951 0.1873 0.1734 0.1703 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.13756315
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -400008.43786888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.92045432
PAW double counting = 61976.84101234 -60356.23626847
entropy T*S EENTRO = 0.00374886
eigenvalues EBANDS = -2400.41430108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.30215308 eV
energy without entropy = -416.30590194 energy(sigma->0) = -416.30340270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.7282020E-01 (-0.5516629E-03)
number of electron 674.0000015 magnetization 1.1912799
augmentation part 200.0658001 magnetization 1.2369743
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.157454 electrons x Angstroem
Tr[quadrupol] -14407.353236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000725 eV
added-field ion interaction -11.309633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13782E+00 rms(broyden)= 0.13782E+00
rms(prec ) = 0.17332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
21.6324 2.9800 2.9800 2.4745 2.4745 2.1441 1.3122 1.3122 1.1718 1.1718
0.9148 0.9148 0.6804 0.6804 0.6268 0.6268 0.6048 0.5041 0.5041 0.3961
0.3961 0.1252 0.3659 0.3288 0.3144 0.3144 0.2866 0.2416 0.2416 0.2500
0.2432 0.1951 0.1951 0.1740 0.1703 0.1665 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.34182331
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399987.78390847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74665767
PAW double counting = 61980.21138560 -60359.67106055
entropy T*S EENTRO = 0.00327331
eigenvalues EBANDS = -2424.10665082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37497328 eV
energy without entropy = -416.37824659 energy(sigma->0) = -416.37606439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12515
total energy-change (2. order) :-0.1768404E+00 (-0.1539075E-02)
number of electron 674.0000015 magnetization 1.3586534
augmentation part 200.1067790 magnetization 1.3470990
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.065382 electrons x Angstroem
Tr[quadrupol] -14405.827596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000125 eV
added-field ion interaction -4.501204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76964E-01 rms(broyden)= 0.76960E-01
rms(prec ) = 0.87103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
21.6458 2.9589 2.9589 2.6929 2.6929 2.1893 1.3579 1.3579 1.2263 1.2263
0.9456 0.9456 0.7002 0.7002 0.6260 0.6260 0.6249 0.5106 0.5106 0.3962
0.3962 0.4232 0.1252 0.3415 0.3209 0.3209 0.2986 0.2880 0.2416 0.2416
0.2471 0.2413 0.1951 0.1951 0.1741 0.1702 0.1669 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.15085334
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399945.04503829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37472207
PAW double counting = 61984.62372588 -60364.20587839
entropy T*S EENTRO = 0.00271388
eigenvalues EBANDS = -2473.33641880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55181364 eV
energy without entropy = -416.55452752 energy(sigma->0) = -416.55271827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) :-0.1688385E+00 (-0.5309692E-03)
number of electron 674.0000015 magnetization 1.4717717
augmentation part 200.1246824 magnetization 1.3885275
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.001676 electrons x Angstroem
Tr[quadrupol] -14404.755666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.110357 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56560E-01 rms(broyden)= 0.56558E-01
rms(prec ) = 0.61549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
21.5951 3.1688 3.1688 2.9445 2.9445 2.2316 1.5287 1.5287 1.2023 1.2023
0.9616 0.9616 0.7053 0.7053 0.6259 0.6259 0.7168 0.6141 0.5079 0.5079
0.3953 0.3953 0.1252 0.3799 0.3445 0.3174 0.3133 0.3133 0.2825 0.2416
0.2416 0.2476 0.2423 0.1951 0.1951 0.1740 0.1702 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.76253929
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399918.41359630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11632202
PAW double counting = 61989.11260853 -60368.72523253
entropy T*S EENTRO = 0.00267332
eigenvalues EBANDS = -2504.45947315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72065215 eV
energy without entropy = -416.72332547 energy(sigma->0) = -416.72154326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12463
total energy-change (2. order) :-0.1149190E+00 (-0.1226960E-02)
number of electron 674.0000015 magnetization 1.3001587
augmentation part 200.1470493 magnetization 1.1185976
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.148146 electrons x Angstroem
Tr[quadrupol] -14402.583864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000642 eV
added-field ion interaction 8.431028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53152E-01 rms(broyden)= 0.53147E-01
rms(prec ) = 0.61355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3786
21.7978 3.5005 3.5005 2.9623 2.9623 2.1400 1.6547 1.6547 1.2258 1.2258
0.9527 0.9527 0.9205 0.7055 0.7055 0.6259 0.6259 0.6912 0.5035 0.5035
0.4890 0.3958 0.3958 0.1252 0.3421 0.3421 0.3153 0.3153 0.2966 0.2764
0.2416 0.2416 0.2463 0.2427 0.1951 0.1951 0.1740 0.1702 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.08256756
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399868.48254083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88259892
PAW double counting = 61997.49254591 -60377.06567322
entropy T*S EENTRO = 0.00282250
eigenvalues EBANDS = -2562.63139862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83557111 eV
energy without entropy = -416.83839361 energy(sigma->0) = -416.83651194
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11897
total energy-change (2. order) :-0.1262782E-01 (-0.8173463E-03)
number of electron 674.0000015 magnetization 0.9673752
augmentation part 200.1676714 magnetization 0.7768626
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.248735 electrons x Angstroem
Tr[quadrupol] -14400.824334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001810 eV
added-field ion interaction 9.702812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44924E-01 rms(broyden)= 0.44919E-01
rms(prec ) = 0.50562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
21.9432 4.2680 2.9678 2.9678 2.7873 2.2313 1.7670 1.7670 1.2703 1.2703
0.9492 0.9492 0.8837 0.8837 0.7064 0.7064 0.6259 0.6259 0.5656 0.4967
0.4967 0.3958 0.3958 0.3928 0.1252 0.3666 0.3228 0.3228 0.3036 0.2900
0.2416 0.2416 0.2680 0.2465 0.2423 0.1951 0.1951 0.1740 0.1702 0.1670
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.35318353
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399831.63110530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78212792
PAW double counting = 62006.92506986 -60386.52848281
entropy T*S EENTRO = 0.00255101
eigenvalues EBANDS = -2600.63504979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84819893 eV
energy without entropy = -416.85074994 energy(sigma->0) = -416.84904927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.7538948E-01 (-0.4211680E-03)
number of electron 674.0000015 magnetization 0.6222779
augmentation part 200.1755698 magnetization 0.4930211
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.269532 electrons x Angstroem
Tr[quadrupol] -14400.103676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002125 eV
added-field ion interaction 8.101535 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32178E-01 rms(broyden)= 0.32177E-01
rms(prec ) = 0.33720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
21.9346 5.9344 2.9646 2.9646 2.6580 2.6580 1.8462 1.3749 1.3749 1.2667
1.1346 1.1346 0.9495 0.9495 0.7027 0.7027 0.6259 0.6259 0.6684 0.5025
0.5025 0.5064 0.3958 0.3958 0.3789 0.1252 0.3243 0.3243 0.3104 0.3086
0.2872 0.2416 0.2416 0.2559 0.2466 0.2424 0.1951 0.1951 0.1740 0.1702
0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75159115
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399817.57055884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67802522
PAW double counting = 62011.52709365 -60391.17002624
entropy T*S EENTRO = 0.00236418
eigenvalues EBANDS = -2613.02558421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92358841 eV
energy without entropy = -416.92595259 energy(sigma->0) = -416.92437647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12089
total energy-change (2. order) :-0.9390383E-01 (-0.8408640E-03)
number of electron 674.0000015 magnetization 0.4449057
augmentation part 200.1823215 magnetization 0.3690263
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.307289 electrons x Angstroem
Tr[quadrupol] -14399.066713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002762 eV
added-field ion interaction 9.236426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35232E-01 rms(broyden)= 0.35230E-01
rms(prec ) = 0.41130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
22.0011 6.9917 2.9671 2.9671 2.7269 2.7269 2.0566 1.4939 1.4939 1.1941
1.1941 0.9523 0.9523 0.9434 0.7539 0.7042 0.7042 0.6259 0.6259 0.4997
0.4997 0.4789 0.4789 0.3960 0.3960 0.1252 0.3388 0.3388 0.3143 0.3143
0.3102 0.2815 0.2416 0.2416 0.2505 0.2470 0.2423 0.1951 0.1951 0.1740
0.1702 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.88584507
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399796.21376736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55790664
PAW double counting = 62019.50034014 -60399.17282338
entropy T*S EENTRO = 0.00219244
eigenvalues EBANDS = -2635.46069246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01749224 eV
energy without entropy = -417.01968468 energy(sigma->0) = -417.01822305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11349
total energy-change (2. order) :-0.4624068E-01 (-0.3469326E-03)
number of electron 674.0000015 magnetization 0.1451413
augmentation part 200.1842800 magnetization 0.0922286
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.339097 electrons x Angstroem
Tr[quadrupol] -14399.077105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003364 eV
added-field ion interaction 24.356804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25830E-01 rms(broyden)= 0.25829E-01
rms(prec ) = 0.28758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
22.3877 8.1005 2.9736 2.9736 2.7663 2.7663 2.4352 1.6526 1.6526 1.2281
1.2281 0.9531 0.9531 0.9114 0.9114 0.6986 0.6986 0.6260 0.6260 0.6020
0.5738 0.4994 0.4994 0.3958 0.3958 0.3810 0.1252 0.3295 0.3295 0.3141
0.3141 0.2915 0.2796 0.2416 0.2416 0.2478 0.2456 0.2428 0.1951 0.1951
0.1740 0.1702 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.00562168
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399784.22560747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50352325
PAW double counting = 62024.64510552 -60404.33319477
entropy T*S EENTRO = 0.00227051
eigenvalues EBANDS = -2662.54495830
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06373292 eV
energy without entropy = -417.06600343 energy(sigma->0) = -417.06448976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11576
total energy-change (2. order) :-0.7447056E-01 (-0.3570804E-03)
number of electron 674.0000015 magnetization -0.0915349
augmentation part 200.1810778 magnetization -0.0931346
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.345264 electrons x Angstroem
Tr[quadrupol] -14398.408629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003487 eV
added-field ion interaction 17.588823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18873E-01 rms(broyden)= 0.18873E-01
rms(prec ) = 0.20885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
22.7137 7.4165 2.8696 2.8696 2.9469 2.3365 1.6932 1.6932 1.0671 0.9471
0.9471 0.9277 0.9277 0.7491 0.6274 0.6274 0.5999 0.5419 0.5419 0.4902
0.4902 0.0953 0.3976 0.3731 0.1691 0.1671 0.1671 0.1739 0.1949 0.1949
0.3153 0.3153 0.2974 0.2974 0.2846 0.2749 0.2409 0.2458 0.2458 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.23751725
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399778.35520919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44171793
PAW double counting = 62026.42730903 -60406.11743930
entropy T*S EENTRO = 0.00232246
eigenvalues EBANDS = -2661.65792834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13820349 eV
energy without entropy = -417.14052595 energy(sigma->0) = -417.13897764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10839
total energy-change (2. order) :-0.6309475E-02 (-0.1127911E-03)
number of electron 674.0000015 magnetization 0.0788240
augmentation part 200.1704374 magnetization 0.1325887
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.306138 electrons x Angstroem
Tr[quadrupol] -14398.663252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002742 eV
added-field ion interaction 13.768812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17137E-01 rms(broyden)= 0.17136E-01
rms(prec ) = 0.19694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
22.5066 8.7615 2.8826 2.8826 2.8135 2.2368 1.7470 1.6457 1.6457 0.9524
0.9524 0.9370 0.9370 0.7469 0.6980 0.6980 0.5839 0.5477 0.5477 0.4912
0.4912 0.0923 0.3980 0.3980 0.3437 0.1691 0.1671 0.1671 0.1740 0.1943
0.1951 0.3272 0.3015 0.3015 0.2953 0.2849 0.2740 0.2405 0.2472 0.2444
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.41825185
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399788.31721812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47348149
PAW double counting = 62019.02879345 -60398.65369026
entropy T*S EENTRO = 0.00241143
eigenvalues EBANDS = -2647.98004948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14451296 eV
energy without entropy = -417.14692439 energy(sigma->0) = -417.14531677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11585
total energy-change (2. order) :-0.5781784E-01 (-0.1961394E-03)
number of electron 674.0000015 magnetization 0.0344419
augmentation part 200.1647071 magnetization 0.0392105
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.301747 electrons x Angstroem
Tr[quadrupol] -14398.369191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002664 eV
added-field ion interaction 12.671018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16818E-01 rms(broyden)= 0.16817E-01
rms(prec ) = 0.23601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
22.5678 9.6476 2.8830 2.8830 2.7308 2.2439 2.2439 1.6622 1.6622 0.9579
0.9579 0.9270 0.9270 0.8967 0.7043 0.7043 0.5599 0.5599 0.5751 0.5253
0.5253 0.4757 0.0923 0.3990 0.3835 0.3439 0.1691 0.1671 0.1671 0.1740
0.1948 0.1948 0.3105 0.3105 0.2963 0.2963 0.2844 0.2731 0.2461 0.2461
0.2430 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.32053648
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399784.66216976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42488858
PAW double counting = 62020.57935152 -60400.20068292
entropy T*S EENTRO = 0.00239376
eigenvalues EBANDS = -2650.55015513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20233080 eV
energy without entropy = -417.20472455 energy(sigma->0) = -417.20312872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.3691151E-01 (-0.4223198E-04)
number of electron 674.0000015 magnetization -0.0145526
augmentation part 200.1648094 magnetization -0.0063807
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.292314 electrons x Angstroem
Tr[quadrupol] -14398.387831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002500 eV
added-field ion interaction 12.274893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13484E-01 rms(broyden)= 0.13484E-01
rms(prec ) = 0.18432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
22.5723 9.9836 2.8648 2.8648 2.7293 2.3967 2.3967 1.7000 1.7000 1.0873
0.9503 0.9503 0.9153 0.9153 0.6771 0.6771 0.5611 0.5611 0.5747 0.5620
0.5620 0.0926 0.4440 0.4440 0.3925 0.3567 0.1691 0.1671 0.1671 0.1740
0.1948 0.1948 0.3273 0.3273 0.3032 0.3032 0.2986 0.2849 0.2727 0.2424
0.2424 0.2470 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.92457554
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399785.05446720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39033686
PAW double counting = 62017.73416060 -60397.34803719
entropy T*S EENTRO = 0.00250583
eigenvalues EBANDS = -2649.77182343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23924231 eV
energy without entropy = -417.24174814 energy(sigma->0) = -417.24007759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) :-0.2797630E-01 (-0.2343046E-04)
number of electron 674.0000015 magnetization 0.0518444
augmentation part 200.1654341 magnetization 0.0657938
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.279529 electrons x Angstroem
Tr[quadrupol] -14398.491137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002286 eV
added-field ion interaction 11.738040 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10649E-01 rms(broyden)= 0.10649E-01
rms(prec ) = 0.13565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
22.3140 10.5807 2.8525 2.8525 3.1165 2.9436 2.0538 1.7431 1.7431 1.3841
0.9189 0.9189 0.9279 0.9279 0.7271 0.7271 0.7223 0.5448 0.5448 0.5721
0.5450 0.5450 0.5080 0.0925 0.3931 0.3844 0.3543 0.1692 0.1671 0.1671
0.1740 0.1948 0.1948 0.3124 0.3124 0.2995 0.2995 0.2848 0.2750 0.2604
0.2467 0.2467 0.2428 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.38793578
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399787.16012162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36522866
PAW double counting = 62014.75801966 -60394.36700380
entropy T*S EENTRO = 0.00252497
eigenvalues EBANDS = -2647.13730893
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26721861 eV
energy without entropy = -417.26974358 energy(sigma->0) = -417.26806026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.2519944E-01 (-0.3025221E-04)
number of electron 674.0000015 magnetization 0.0764116
augmentation part 200.1638604 magnetization 0.0704431
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.264975 electrons x Angstroem
Tr[quadrupol] -14398.649538
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002054 eV
added-field ion interaction 11.917489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84452E-02 rms(broyden)= 0.84448E-02
rms(prec ) = 0.10941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3469
16.7436 8.8196 2.6821 2.6821 2.4890 2.4890 1.8253 1.8253 1.2105 0.9102
0.9102 0.9452 0.9452 0.7584 0.6668 0.6668 0.5379 0.5379 0.5244 0.4724
0.4371 0.4371 0.1103 0.3767 0.3489 0.3167 0.3167 0.1743 0.1704 0.1669
0.1669 0.1927 0.2905 0.2249 0.2735 0.2484 0.2484 0.2407 0.2438 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.56761658
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399790.17254562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34501946
PAW double counting = 62013.23014553 -60392.83706169
entropy T*S EENTRO = 0.00249949
eigenvalues EBANDS = -2644.31159847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29241805 eV
energy without entropy = -417.29491754 energy(sigma->0) = -417.29325122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) : 0.6463863E-02 (-0.1044059E-04)
number of electron 674.0000015 magnetization 0.0362324
augmentation part 200.1626444 magnetization 0.0258817
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.262233 electrons x Angstroem
Tr[quadrupol] -14398.788250
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002012 eV
added-field ion interaction 12.576550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47844E-02 rms(broyden)= 0.47838E-02
rms(prec ) = 0.52021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3550
17.0340 9.3284 2.6755 2.6755 2.5452 2.5452 1.9286 1.9286 1.1989 0.9087
0.9087 0.9535 0.9535 0.7880 0.7186 0.6471 0.6471 0.5265 0.5265 0.5172
0.4537 0.4537 0.0972 0.3784 0.3608 0.3345 0.3155 0.3155 0.1742 0.1702
0.1670 0.1670 0.1927 0.2903 0.2736 0.2284 0.2479 0.2479 0.2469 0.2428
0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.22672069
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399792.49012767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35398775
PAW double counting = 62014.78159938 -60394.39694773
entropy T*S EENTRO = 0.00246522
eigenvalues EBANDS = -2642.64715851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28595419 eV
energy without entropy = -417.28841941 energy(sigma->0) = -417.28677593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9375
total energy-change (2. order) :-0.1316009E-01 (-0.8866593E-05)
number of electron 674.0000015 magnetization -0.0021809
augmentation part 200.1635120 magnetization -0.0062625
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.252842 electrons x Angstroem
Tr[quadrupol] -14398.911677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001870 eV
added-field ion interaction 12.880539 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34398E-02 rms(broyden)= 0.34394E-02
rms(prec ) = 0.39029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
17.0556 9.7873 2.7234 2.7234 2.6355 2.6355 1.9875 1.9875 0.9472 0.9472
1.1653 1.0675 0.9908 0.9908 0.7338 0.6604 0.6604 0.5708 0.5230 0.5230
0.4506 0.4406 0.4406 0.1026 0.3718 0.3516 0.1742 0.1671 0.1671 0.1694
0.1938 0.3191 0.3191 0.2150 0.2952 0.2861 0.2731 0.2459 0.2459 0.2430
0.2430 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.53085102
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399794.07333940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33993486
PAW double counting = 62013.85297492 -60393.47231377
entropy T*S EENTRO = 0.00243013
eigenvalues EBANDS = -2641.36315870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29911428 eV
energy without entropy = -417.30154440 energy(sigma->0) = -417.29992432
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9086
total energy-change (2. order) :-0.6369723E-02 (-0.9867853E-05)
number of electron 674.0000015 magnetization 0.0077026
augmentation part 200.1635553 magnetization 0.0095562
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.245347 electrons x Angstroem
Tr[quadrupol] -14399.010309
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001761 eV
added-field ion interaction 13.230763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29254E-02 rms(broyden)= 0.29250E-02
rms(prec ) = 0.32742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
16.9368 10.4808 3.2118 2.6990 2.6990 2.4518 2.1016 2.1016 1.2654 1.2654
0.9357 0.9357 0.9895 0.9895 0.8538 0.6612 0.6612 0.6133 0.5064 0.5064
0.4714 0.4714 0.4534 0.1052 0.3748 0.3748 0.3333 0.3191 0.3191 0.1968
0.1946 0.1742 0.1694 0.1670 0.1670 0.2923 0.2733 0.2491 0.2491 0.2441
0.2441 0.2534 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.88118434
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399795.37085973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33323479
PAW double counting = 62013.21915359 -60392.84082810
entropy T*S EENTRO = 0.00250955
eigenvalues EBANDS = -2640.41338511
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30548400 eV
energy without entropy = -417.30799355 energy(sigma->0) = -417.30632051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8621
total energy-change (2. order) :-0.2242717E-02 (-0.6771166E-05)
number of electron 674.0000015 magnetization 0.0074289
augmentation part 200.1627889 magnetization 0.0060771
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.239036 electrons x Angstroem
Tr[quadrupol] -14399.224610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001672 eV
added-field ion interaction 15.743156 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15620E-02 rms(broyden)= 0.15615E-02
rms(prec ) = 0.17380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
16.9278 11.0630 3.4590 2.6948 2.6948 2.3300 2.1484 2.0435 1.9230 1.2202
0.9280 0.9280 0.9912 0.9912 0.8426 0.6575 0.6575 0.6545 0.6545 0.5157
0.5157 0.4708 0.4708 0.4679 0.0984 0.3749 0.3650 0.3283 0.3171 0.3171
0.1970 0.1872 0.1742 0.1669 0.1669 0.1694 0.2928 0.2734 0.2505 0.2505
0.2442 0.2442 0.2477 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.39366655
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399797.09400650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33286385
PAW double counting = 62013.30316737 -60392.92644540
entropy T*S EENTRO = 0.00247063
eigenvalues EBANDS = -2641.20294989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30772672 eV
energy without entropy = -417.31019735 energy(sigma->0) = -417.30855026
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7448
total energy-change (2. order) :-0.9080853E-03 (-0.2302026E-05)
number of electron 674.0000015 magnetization 0.0060732
augmentation part 200.1621933 magnetization 0.0047220
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.237504 electrons x Angstroem
Tr[quadrupol] -14399.345318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001650 eV
added-field ion interaction 17.768159 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13343E-02 rms(broyden)= 0.13340E-02
rms(prec ) = 0.15531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
13.3080 7.8881 3.0720 2.2741 2.2741 2.2969 1.9040 1.8409 1.8409 1.2040
0.8990 0.8990 0.7658 0.7658 0.6812 0.6290 0.6290 0.5388 0.4762 0.4762
0.0860 0.4472 0.3843 0.3713 0.3608 0.3304 0.3153 0.3153 0.1867 0.1743
0.1663 0.1669 0.1699 0.2909 0.2148 0.2736 0.2488 0.2488 0.2446 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.41869075
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399797.54553809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33315793
PAW double counting = 62013.64397485 -60393.26813831
entropy T*S EENTRO = 0.00246577
eigenvalues EBANDS = -2642.77675436
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30863480 eV
energy without entropy = -417.31110057 energy(sigma->0) = -417.30945672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6717
total energy-change (2. order) :-0.4133904E-03 (-0.9264013E-06)
number of electron 674.0000015 magnetization -0.0019048
augmentation part 200.1621578 magnetization -0.0029615
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.237464 electrons x Angstroem
Tr[quadrupol] -14399.450388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001650 eV
added-field ion interaction 19.890662 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78277E-03 rms(broyden)= 0.78235E-03
rms(prec ) = 0.87568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
13.4287 7.6854 3.6681 2.3004 2.3004 2.2484 1.9777 1.9777 1.8081 1.1939
0.8975 0.8975 0.9215 0.7494 0.7494 0.6287 0.6287 0.5821 0.0920 0.5256
0.4715 0.4715 0.4565 0.1865 0.1743 0.1697 0.1663 0.1668 0.3729 0.3626
0.2130 0.3153 0.3153 0.3427 0.2872 0.2968 0.2736 0.2444 0.2444 0.2488
0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.54119428
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399797.58127558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33320106
PAW double counting = 62013.80629255 -60393.43052436
entropy T*S EENTRO = 0.00247003
eigenvalues EBANDS = -2644.86391284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30904819 eV
energy without entropy = -417.31151822 energy(sigma->0) = -417.30987153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5887
total energy-change (2. order) :-0.2885675E-03 (-0.4548228E-06)
number of electron 674.0000015 magnetization -0.0089124
augmentation part 200.1622433 magnetization -0.0081856
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.236129 electrons x Angstroem
Tr[quadrupol] -14399.172731
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001631 eV
added-field ion interaction 14.142676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67314E-03 rms(broyden)= 0.67267E-03
rms(prec ) = 0.80330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2503
13.5738 7.6337 4.1225 2.2798 2.2798 2.2433 2.0143 2.0143 1.7868 1.1778
1.1778 0.8971 0.8971 0.7610 0.7610 0.6404 0.6271 0.6271 0.5273 0.4696
0.4696 0.0894 0.4581 0.3924 0.3767 0.3576 0.3298 0.3148 0.3148 0.1861
0.1747 0.1664 0.1668 0.1701 0.2130 0.2903 0.2738 0.2696 0.2444 0.2444
0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.79322632
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399797.84309831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33322017
PAW double counting = 62013.75771733 -60393.38214635
entropy T*S EENTRO = 0.00246093
eigenvalues EBANDS = -2638.85422353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30933676 eV
energy without entropy = -417.31179769 energy(sigma->0) = -417.31015707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4733
total energy-change (2. order) :-0.2079393E-03 (-0.2630008E-06)
number of electron 674.0000015 magnetization -0.0055091
augmentation part 200.1623638 magnetization -0.0033585
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.236086 electrons x Angstroem
Tr[quadrupol] -14399.070315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001631 eV
added-field ion interaction 12.026917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55574E-03 rms(broyden)= 0.55523E-03
rms(prec ) = 0.58985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
13.5797 7.6355 4.1864 2.2925 2.2925 2.2429 2.0185 2.0185 1.7882 1.3920
1.1865 0.9169 0.9169 0.7747 0.7747 0.6882 0.6299 0.6299 0.0888 0.5437
0.4735 0.4735 0.4951 0.4573 0.1854 0.1748 0.1663 0.1669 0.1702 0.2105
0.3689 0.3671 0.3576 0.3243 0.3158 0.3158 0.2922 0.2735 0.2586 0.2445
0.2445 0.2473 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.67746868
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399797.97085503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33319081
PAW double counting = 62013.71854351 -60393.34264711
entropy T*S EENTRO = 0.00246762
eigenvalues EBANDS = -2636.61121985
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30954470 eV
energy without entropy = -417.31201232 energy(sigma->0) = -417.31036724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3556
total energy-change (2. order) :-0.1062483E-03 (-0.9784120E-07)
number of electron 674.0000015 magnetization 0.0007533
augmentation part 200.1624049 magnetization 0.0020230
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.236192 electrons x Angstroem
Tr[quadrupol] -14399.035837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001632 eV
added-field ion interaction 11.327623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35603E-03 rms(broyden)= 0.35524E-03
rms(prec ) = 0.38857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2399
13.5259 7.5929 4.2397 2.3520 2.3520 2.2438 2.1211 2.1211 1.7679 1.5937
1.1882 0.9005 0.9005 0.9368 0.7579 0.7579 0.6452 0.6452 0.6209 0.5273
0.4772 0.4772 0.0888 0.4568 0.4181 0.3774 0.2025 0.1828 0.1751 0.1663
0.1669 0.1702 0.3565 0.3299 0.3107 0.3107 0.3069 0.2854 0.2733 0.2440
0.2440 0.2506 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.97817246
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399798.03587568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33332442
PAW double counting = 62013.73765629 -60393.36139484
entropy T*S EENTRO = 0.00246507
eigenvalues EBANDS = -2635.84750534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30965095 eV
energy without entropy = -417.31211602 energy(sigma->0) = -417.31047264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4326
total energy-change (2. order) :-0.9246764E-04 (-0.1422885E-06)
number of electron 674.0000015 magnetization 0.0022973
augmentation part 200.1623489 magnetization 0.0021586
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.236176 electrons x Angstroem
Tr[quadrupol] -14399.038444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001632 eV
added-field ion interaction 11.326885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21917E-03 rms(broyden)= 0.21789E-03
rms(prec ) = 0.26313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
11.2446 5.2357 5.2357 2.3026 2.1289 1.8493 1.8493 1.3171 1.3171 1.3305
1.3305 0.9937 0.6450 0.6450 0.7545 0.7219 0.7219 0.5966 0.5121 0.5121
0.4559 0.0835 0.4308 0.3723 0.3634 0.1670 0.1670 0.1743 0.1879 0.2091
0.3339 0.3150 0.2991 0.2871 0.2732 0.2732 0.2482 0.2482 0.2441 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.97743558
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399798.15791601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33372874
PAW double counting = 62013.77623468 -60393.39926379
entropy T*S EENTRO = 0.00246603
eigenvalues EBANDS = -2635.72593532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30974341 eV
energy without entropy = -417.31220944 energy(sigma->0) = -417.31056542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3315
total energy-change (2. order) :-0.3943360E-04 (-0.6449022E-07)
number of electron 674.0000015 magnetization 0.0019087
augmentation part 200.1623027 magnetization 0.0014216
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.235808 electrons x Angstroem
Tr[quadrupol] -14399.079983
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001627 eV
added-field ion interaction 12.012789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25953E-03 rms(broyden)= 0.25846E-03
rms(prec ) = 0.32245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
11.2447 5.4426 5.1137 2.3569 2.1929 2.1929 1.9957 1.3265 1.3265 1.4018
1.4018 1.0674 0.6472 0.6472 0.7826 0.7329 0.7329 0.5984 0.5984 0.5184
0.0858 0.4487 0.4487 0.3774 0.3654 0.3654 0.1670 0.1670 0.1743 0.1879
0.2095 0.3325 0.3149 0.2998 0.2876 0.2717 0.2717 0.2483 0.2483 0.2441
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.66334416
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399798.31337279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33401689
PAW double counting = 62013.76274019 -60393.38544265
entropy T*S EENTRO = 0.00246413
eigenvalues EBANDS = -2636.25703945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30978285 eV
energy without entropy = -417.31224697 energy(sigma->0) = -417.31060422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3086
total energy-change (2. order) :-0.2632302E-04 (-0.5502936E-07)
number of electron 674.0000015 magnetization 0.0000754
augmentation part 200.1623011 magnetization -0.0003760
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.235616 electrons x Angstroem
Tr[quadrupol] -14399.120078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001624 eV
added-field ion interaction 12.705958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19677E-03 rms(broyden)= 0.19536E-03
rms(prec ) = 0.25679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1800
11.4016 5.2956 5.2956 2.8560 2.2216 2.2216 1.5013 1.5013 1.8327 1.3873
1.3873 1.0796 0.6499 0.6499 0.7735 0.7294 0.6609 0.6609 0.6416 0.6416
0.0867 0.4755 0.4755 0.4102 0.3742 0.3742 0.1670 0.1670 0.1742 0.1879
0.2096 0.3309 0.3134 0.3134 0.2965 0.2872 0.2714 0.2714 0.2442 0.2447
0.2482 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.35651576
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399798.42916948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33417605
PAW double counting = 62013.75120991 -60393.37373052
entropy T*S EENTRO = 0.00246527
eigenvalues EBANDS = -2636.83478283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30980917 eV
energy without entropy = -417.31227444 energy(sigma->0) = -417.31063093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2907
total energy-change (2. order) :-0.2986402E-05 (-0.3055062E-07)
number of electron 674.0000015 magnetization 0.0000754
augmentation part 200.1623011 magnetization -0.0003760
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.235477 electrons x Angstroem
Tr[quadrupol] -14399.158612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001622 eV
added-field ion interaction 13.401043 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.05160235
Ewald energy TEWEN = 349973.93287336
-Hartree energ DENC = -399798.49653789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33419159
PAW double counting = 62013.75531886 -60393.37802373
entropy T*S EENTRO = 0.00246475
eigenvalues EBANDS = -2637.46233477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30981216 eV
energy without entropy = -417.31227691 energy(sigma->0) = -417.31063374
--------------------------------------------------------------------------------------------------------
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 -74.0240 2 -74.0227 3 -74.0249 4 -74.0210 5 -74.0186
6 -74.0033 7 -74.0213 8 -74.0185 9 -74.0046 10 -74.0192
11 -74.0216 12 -74.0204 13 -74.0041 14 -74.0184 15 -74.0186
16 -74.0030 17 -74.5298 18 -74.5224 19 -74.5303 20 -74.5141
21 -74.5282 22 -74.5149 23 -74.5238 24 -74.4939 25 -74.5288
26 -74.5314 27 -74.5161 28 -74.5007 29 -74.5436 30 -74.5386
31 -74.4966 32 -74.5394 33 -74.4966 34 -74.4891 35 -74.5101
36 -74.5004 37 -74.4979 38 -74.5033 39 -74.5040 40 -74.4977
41 -74.4981 42 -74.5067 43 -74.5042 44 -74.5033 45 -74.5016
46 -74.5074 47 -74.5035 48 -74.4955 49 -74.0383 50 -73.9723
51 -74.3094 52 -73.9801 53 -73.9744 54 -73.9943 55 -73.9688
56 -74.0098 57 -73.9735 58 -73.9743 59 -73.9903 60 -74.0041
61 -74.0034 62 -73.9880 63 -74.0105 64 -74.0029 65 -41.5303
66 -41.3630 67 -40.1105 68 -40.8124 69 -78.1916 70 -77.3451
71 -75.8192 72 -75.8722 73 -94.2068
E-fermi : -0.3341 XC(G=0): -5.1699 alpha+bet : -5.3639
Fermi energy: -0.3341401602
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1009 1.00000
2 -22.4100 1.00000
3 -21.6942 1.00000
4 -20.2450 1.00000
5 -10.4984 1.00000
6 -10.2176 1.00000
7 -9.9610 1.00000
8 -9.7257 1.00000
9 -8.6061 1.00000
10 -8.1313 1.00000
11 -8.1261 1.00000
12 -8.1251 1.00000
13 -8.1215 1.00000
14 -8.1149 1.00000
15 -8.1140 1.00000
16 -7.7632 1.00000
17 -7.4768 1.00000
18 -7.4282 1.00000
19 -7.2175 1.00000
20 -7.1909 1.00000
21 -7.1869 1.00000
22 -7.1280 1.00000
23 -7.0478 1.00000
24 -7.0446 1.00000
25 -7.0437 1.00000
26 -7.0363 1.00000
27 -7.0342 1.00000
28 -7.0329 1.00000
29 -7.0312 1.00000
30 -7.0296 1.00000
31 -6.8621 1.00000
32 -6.5859 1.00000
33 -6.5826 1.00000
34 -6.5754 1.00000
35 -6.2935 1.00000
36 -6.2869 1.00000
37 -6.2863 1.00000
38 -6.2808 1.00000
39 -6.2796 1.00000
40 -6.2787 1.00000
41 -6.2773 1.00000
42 -6.2734 1.00000
43 -6.2729 1.00000
44 -6.2715 1.00000
45 -6.2708 1.00000
46 -6.2696 1.00000
47 -6.2675 1.00000
48 -6.2665 1.00000
49 -6.2625 1.00000
50 -6.1888 1.00000
51 -6.1814 1.00000
52 -6.1786 1.00000
53 -6.1477 1.00000
54 -6.1346 1.00000
55 -6.1237 1.00000
56 -6.1194 1.00000
57 -6.1156 1.00000
58 -6.1123 1.00000
59 -6.0466 1.00000
60 -6.0158 1.00000
61 -5.9262 1.00000
62 -5.9212 1.00000
63 -5.9176 1.00000
64 -5.9128 1.00000
65 -5.9106 1.00000
66 -5.9011 1.00000
67 -5.8190 1.00000
68 -5.7992 1.00000
69 -5.7967 1.00000
70 -5.7928 1.00000
71 -5.7907 1.00000
72 -5.7894 1.00000
73 -5.7315 1.00000
74 -5.4530 1.00000
75 -5.4456 1.00000
76 -5.4435 1.00000
77 -5.4422 1.00000
78 -5.4408 1.00000
79 -5.4382 1.00000
80 -5.3810 1.00000
81 -5.3589 1.00000
82 -5.3539 1.00000
83 -5.2982 1.00000
84 -5.2913 1.00000
85 -5.2877 1.00000
86 -5.2877 1.00000
87 -5.2869 1.00000
88 -5.2660 1.00000
89 -5.2520 1.00000
90 -5.2512 1.00000
91 -5.2469 1.00000
92 -5.2440 1.00000
93 -5.2396 1.00000
94 -5.2366 1.00000
95 -4.9653 1.00000
96 -4.8555 1.00000
97 -4.8435 1.00000
98 -4.8408 1.00000
99 -4.8372 1.00000
100 -4.8316 1.00000
101 -4.8064 1.00000
102 -4.7879 1.00000
103 -4.7866 1.00000
104 -4.7809 1.00000
105 -4.7790 1.00000
106 -4.7764 1.00000
107 -4.7757 1.00000
108 -4.7740 1.00000
109 -4.7696 1.00000
110 -4.7693 1.00000
111 -4.7659 1.00000
112 -4.7618 1.00000
113 -4.7183 1.00000
114 -4.6397 1.00000
115 -4.6345 1.00000
116 -4.6305 1.00000
117 -4.6279 1.00000
118 -4.6260 1.00000
119 -4.5602 1.00000
120 -4.3613 1.00000
121 -4.3505 1.00000
122 -4.3472 1.00000
123 -4.3441 1.00000
124 -4.3390 1.00000
125 -4.3373 1.00000
126 -4.3346 1.00000
127 -4.3320 1.00000
128 -4.3075 1.00000
129 -4.2488 1.00000
130 -4.2462 1.00000
131 -4.2370 1.00000
132 -4.2213 1.00000
133 -4.1964 1.00000
134 -4.1886 1.00000
135 -4.1811 1.00000
136 -4.1784 1.00000
137 -4.1755 1.00000
138 -4.1724 1.00000
139 -4.1325 1.00000
140 -4.0385 1.00000
141 -4.0319 1.00000
142 -4.0271 1.00000
143 -4.0245 1.00000
144 -4.0222 1.00000
145 -4.0177 1.00000
146 -4.0141 1.00000
147 -4.0095 1.00000
148 -3.9927 1.00000
149 -3.9058 1.00000
150 -3.9037 1.00000
151 -3.8083 1.00000
152 -3.8045 1.00000
153 -3.8001 1.00000
154 -3.7979 1.00000
155 -3.7937 1.00000
156 -3.7773 1.00000
157 -3.7242 1.00000
158 -3.7171 1.00000
159 -3.7134 1.00000
160 -3.5683 1.00000
161 -3.5538 1.00000
162 -3.5533 1.00000
163 -3.5506 1.00000
164 -3.5480 1.00000
165 -3.5392 1.00000
166 -3.4766 1.00000
167 -3.4643 1.00000
168 -3.4586 1.00000
169 -3.4560 1.00000
170 -3.4455 1.00000
171 -3.4402 1.00000
172 -3.4364 1.00000
173 -3.4340 1.00000
174 -3.3907 1.00000
175 -3.3865 1.00000
176 -3.3752 1.00000
177 -3.3667 1.00000
178 -3.3619 1.00000
179 -3.3606 1.00000
180 -3.3583 1.00000
181 -3.3569 1.00000
182 -3.3543 1.00000
183 -3.3524 1.00000
184 -3.3511 1.00000
185 -3.3506 1.00000
186 -3.3479 1.00000
187 -3.3431 1.00000
188 -3.3415 1.00000
189 -3.3365 1.00000
190 -3.3361 1.00000
191 -3.3329 1.00000
192 -3.3307 1.00000
193 -3.3154 1.00000
194 -3.2209 1.00000
195 -3.2178 1.00000
196 -3.2100 1.00000
197 -3.2081 1.00000
198 -3.2038 1.00000
199 -3.2019 1.00000
200 -3.1604 1.00000
201 -3.1570 1.00000
202 -3.1535 1.00000
203 -3.1419 1.00000
204 -3.1353 1.00000
205 -3.1274 1.00000
206 -3.1012 1.00000
207 -3.0888 1.00000
208 -3.0599 1.00000
209 -3.0578 1.00000
210 -3.0507 1.00000
211 -3.0335 1.00000
212 -3.0316 1.00000
213 -3.0278 1.00000
214 -3.0115 1.00000
215 -2.9864 1.00000
216 -2.9386 1.00000
217 -2.6564 1.00000
218 -2.6518 1.00000
219 -2.6503 1.00000
220 -2.6491 1.00000
221 -2.6464 1.00000
222 -2.6406 1.00000
223 -2.6071 1.00000
224 -2.5748 1.00000
225 -2.5727 1.00000
226 -2.5703 1.00000
227 -2.5672 1.00000
228 -2.5667 1.00000
229 -2.5631 1.00000
230 -2.5437 1.00000
231 -2.5399 1.00000
232 -2.5351 1.00000
233 -2.4663 1.00000
234 -2.4569 1.00000
235 -2.4317 1.00000
236 -2.3883 1.00000
237 -2.3840 1.00000
238 -2.3777 1.00000
239 -2.3764 1.00000
240 -2.3737 1.00000
241 -2.3642 1.00000
242 -2.2949 1.00000
243 -2.2786 1.00000
244 -2.2742 1.00000
245 -2.2698 1.00000
246 -2.2673 1.00000
247 -2.1741 1.00000
248 -2.0115 1.00000
249 -2.0038 1.00000
250 -2.0008 1.00000
251 -1.9822 1.00000
252 -1.9814 1.00000
253 -1.9798 1.00000
254 -1.9348 1.00000
255 -1.9199 1.00000
256 -1.9145 1.00000
257 -1.9033 1.00000
258 -1.8910 1.00000
259 -1.8870 1.00000
260 -1.8853 1.00000
261 -1.8841 1.00000
262 -1.8560 1.00000
263 -1.8543 1.00000
264 -1.8523 1.00000
265 -1.8501 1.00000
266 -1.8486 1.00000
267 -1.8436 1.00000
268 -1.7343 1.00000
269 -1.7066 1.00000
270 -1.6980 1.00000
271 -1.6968 1.00000
272 -1.6828 1.00000
273 -1.6662 1.00000
274 -1.6643 1.00000
275 -1.6233 1.00000
276 -1.6123 1.00000
277 -1.6073 1.00000
278 -1.6037 1.00000
279 -1.5851 1.00000
280 -1.5659 1.00000
281 -1.5610 1.00000
282 -1.5534 1.00000
283 -1.5498 1.00000
284 -1.5474 1.00000
285 -1.5453 1.00000
286 -1.5396 1.00000
287 -1.4880 1.00000
288 -1.4153 1.00000
289 -1.4149 1.00000
290 -1.4016 1.00000
291 -1.3992 1.00000
292 -1.3954 1.00000
293 -1.3935 1.00000
294 -1.3680 1.00000
295 -1.2995 1.00000
296 -1.2953 1.00000
297 -1.2831 1.00000
298 -1.1066 1.00000
299 -1.1013 1.00000
300 -1.0761 1.00000
301 -0.9062 1.00000
302 -0.8973 1.00000
303 -0.8763 1.00000
304 -0.8703 1.00000
305 -0.8677 1.00000
306 -0.8642 1.00000
307 -0.8213 1.00000
308 -0.8190 1.00000
309 -0.7880 1.00000
310 -0.6812 1.00000
311 -0.6747 1.00000
312 -0.6709 1.00000
313 -0.6655 1.00000
314 -0.6627 1.00000
315 -0.5979 1.00000
316 -0.5692 1.00000
317 -0.5598 1.00000
318 -0.4973 1.00002
319 -0.4730 1.00031
320 -0.4709 1.00038
321 -0.4635 1.00078
322 -0.3663 0.93862
323 -0.3561 0.83523
324 -0.3117 0.15895
325 -0.3087 0.12520
326 -0.2948 0.01325
327 -0.2934 0.00621
328 -0.2920 -0.00028
329 -0.2895 -0.01006
330 -0.2893 -0.01075
331 -0.2859 -0.02106
332 -0.2833 -0.02670
333 -0.2827 -0.02784
334 -0.2814 -0.02994
335 -0.2630 -0.03090
336 -0.2467 -0.01651
337 -0.2439 -0.01423
338 -0.2412 -0.01230
339 -0.0928 -0.00000
340 -0.0890 -0.00000
341 -0.0762 -0.00000
342 -0.0682 -0.00000
343 -0.0663 -0.00000
344 -0.0634 -0.00000
345 -0.0597 -0.00000
346 -0.0595 -0.00000
347 -0.0416 -0.00000
348 -0.0402 -0.00000
349 -0.0359 -0.00000
350 -0.0322 -0.00000
351 -0.0297 -0.00000
352 -0.0271 -0.00000
353 0.1061 -0.00000
354 0.2288 -0.00000
355 0.2312 -0.00000
356 0.2358 -0.00000
357 0.2565 -0.00000
358 0.2581 -0.00000
359 0.2683 -0.00000
360 0.3689 -0.00000
361 0.6029 -0.00000
362 0.6072 -0.00000
363 0.6599 -0.00000
364 1.7174 0.00000
365 1.7187 0.00000
366 1.7204 0.00000
367 1.7228 0.00000
368 1.7240 0.00000
369 1.7246 0.00000
370 1.9193 0.00000
371 2.0048 0.00000
372 2.0325 0.00000
373 2.0420 0.00000
374 2.0554 0.00000
375 2.0588 0.00000
376 2.0676 0.00000
377 2.0726 0.00000
378 2.1766 0.00000
379 2.2383 0.00000
380 2.2397 0.00000
381 2.2480 0.00000
382 2.2562 0.00000
383 2.2626 0.00000
384 2.2830 0.00000
385 2.3416 0.00000
386 2.3906 0.00000
387 2.4026 0.00000
388 2.4358 0.00000
389 2.7357 0.00000
390 2.7422 0.00000
391 2.7479 0.00000
392 3.3436 0.00000
393 3.3676 0.00000
394 3.3721 0.00000
395 3.3797 0.00000
396 3.3946 0.00000
397 3.4804 0.00000
398 4.0731 0.00000
399 4.1752 0.00000
400 4.2515 0.00000
401 4.3514 0.00000
402 4.3765 0.00000
403 4.4440 0.00000
404 4.6509 0.00000
405 5.1177 0.00000
406 5.1658 0.00000
407 5.1950 0.00000
408 5.2102 0.00000
409 5.2376 0.00000
410 5.2515 0.00000
411 5.2595 0.00000
412 5.3340 0.00000
413 5.4452 0.00000
414 5.6039 0.00000
415 5.6324 0.00000
416 5.7075 0.00000
417 5.7288 0.00000
418 5.7603 0.00000
419 5.7874 0.00000
420 5.9111 0.00000
421 5.9705 0.00000
422 6.0460 0.00000
423 6.0771 0.00000
424 6.1976 0.00000
425 6.2394 0.00000
426 6.2857 0.00000
427 6.3071 0.00000
428 6.3540 0.00000
429 6.3769 0.00000
430 6.5213 0.00000
431 6.6946 0.00000
432 6.7814 0.00000
433 6.8043 0.00000
434 6.8469 0.00000
435 6.8784 0.00000
436 6.9286 0.00000
437 7.0143 0.00000
438 7.0382 0.00000
439 7.0494 0.00000
440 7.0600 0.00000
441 7.1670 0.00000
442 7.2605 0.00000
443 7.2772 0.00000
444 7.3700 0.00000
445 7.4098 0.00000
446 7.4497 0.00000
447 7.4853 0.00000
448 7.5171 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1007 1.00000
2 -22.4099 1.00000
3 -21.6940 1.00000
4 -20.2449 1.00000
5 -10.4981 1.00000
6 -10.2175 1.00000
7 -9.7301 1.00000
8 -9.7130 1.00000
9 -9.0379 1.00000
10 -8.4302 1.00000
11 -8.4270 1.00000
12 -8.3666 1.00000
13 -7.7927 1.00000
14 -7.6980 1.00000
15 -7.5388 1.00000
16 -7.5362 1.00000
17 -7.4077 1.00000
18 -7.2399 1.00000
19 -7.2275 1.00000
20 -7.2014 1.00000
21 -7.1963 1.00000
22 -7.1952 1.00000
23 -7.0406 1.00000
24 -7.0200 1.00000
25 -6.9680 1.00000
26 -6.9380 1.00000
27 -6.8611 1.00000
28 -6.8573 1.00000
29 -6.8179 1.00000
30 -6.7967 1.00000
31 -6.7889 1.00000
32 -6.6954 1.00000
33 -6.6837 1.00000
34 -6.6515 1.00000
35 -6.5799 1.00000
36 -6.5748 1.00000
37 -6.5600 1.00000
38 -6.4712 1.00000
39 -6.4593 1.00000
40 -6.4554 1.00000
41 -6.4365 1.00000
42 -6.4315 1.00000
43 -6.3319 1.00000
44 -6.3264 1.00000
45 -6.3095 1.00000
46 -6.2743 1.00000
47 -6.2169 1.00000
48 -6.2147 1.00000
49 -6.1591 1.00000
50 -6.1520 1.00000
51 -6.1352 1.00000
52 -6.1219 1.00000
53 -6.1076 1.00000
54 -6.1036 1.00000
55 -6.0965 1.00000
56 -6.0716 1.00000
57 -6.0628 1.00000
58 -6.0583 1.00000
59 -6.0500 1.00000
60 -6.0461 1.00000
61 -6.0430 1.00000
62 -6.0411 1.00000
63 -6.0222 1.00000
64 -5.9986 1.00000
65 -5.9646 1.00000
66 -5.9576 1.00000
67 -5.8911 1.00000
68 -5.8859 1.00000
69 -5.8347 1.00000
70 -5.8226 1.00000
71 -5.7901 1.00000
72 -5.7573 1.00000
73 -5.7156 1.00000
74 -5.7080 1.00000
75 -5.7069 1.00000
76 -5.6571 1.00000
77 -5.6298 1.00000
78 -5.6226 1.00000
79 -5.5104 1.00000
80 -5.5072 1.00000
81 -5.4012 1.00000
82 -5.3946 1.00000
83 -5.3446 1.00000
84 -5.3378 1.00000
85 -5.3097 1.00000
86 -5.2879 1.00000
87 -5.2748 1.00000
88 -5.1853 1.00000
89 -5.1805 1.00000
90 -5.1675 1.00000
91 -5.1626 1.00000
92 -5.1272 1.00000
93 -5.1076 1.00000
94 -5.1025 1.00000
95 -5.0922 1.00000
96 -5.0551 1.00000
97 -5.0035 1.00000
98 -4.9919 1.00000
99 -4.9587 1.00000
100 -4.9311 1.00000
101 -4.9016 1.00000
102 -4.8883 1.00000
103 -4.8749 1.00000
104 -4.8520 1.00000
105 -4.8439 1.00000
106 -4.8272 1.00000
107 -4.8161 1.00000
108 -4.7807 1.00000
109 -4.7264 1.00000
110 -4.7168 1.00000
111 -4.6958 1.00000
112 -4.6740 1.00000
113 -4.6601 1.00000
114 -4.6450 1.00000
115 -4.6063 1.00000
116 -4.5933 1.00000
117 -4.5616 1.00000
118 -4.4691 1.00000
119 -4.4657 1.00000
120 -4.4400 1.00000
121 -4.4271 1.00000
122 -4.4164 1.00000
123 -4.3507 1.00000
124 -4.3448 1.00000
125 -4.2767 1.00000
126 -4.2613 1.00000
127 -4.2555 1.00000
128 -4.2548 1.00000
129 -4.2432 1.00000
130 -4.2304 1.00000
131 -4.1916 1.00000
132 -4.1583 1.00000
133 -4.1535 1.00000
134 -4.1510 1.00000
135 -4.1407 1.00000
136 -4.1289 1.00000
137 -4.0983 1.00000
138 -4.0946 1.00000
139 -4.0817 1.00000
140 -4.0605 1.00000
141 -4.0553 1.00000
142 -4.0267 1.00000
143 -4.0240 1.00000
144 -3.9936 1.00000
145 -3.9686 1.00000
146 -3.9470 1.00000
147 -3.8721 1.00000
148 -3.8597 1.00000
149 -3.8512 1.00000
150 -3.8463 1.00000
151 -3.8369 1.00000
152 -3.8343 1.00000
153 -3.8120 1.00000
154 -3.7724 1.00000
155 -3.7657 1.00000
156 -3.7404 1.00000
157 -3.7212 1.00000
158 -3.7157 1.00000
159 -3.7014 1.00000
160 -3.6939 1.00000
161 -3.6577 1.00000
162 -3.6522 1.00000
163 -3.6482 1.00000
164 -3.6360 1.00000
165 -3.6325 1.00000
166 -3.6205 1.00000
167 -3.5959 1.00000
168 -3.5885 1.00000
169 -3.5852 1.00000
170 -3.5378 1.00000
171 -3.5311 1.00000
172 -3.5140 1.00000
173 -3.5016 1.00000
174 -3.4959 1.00000
175 -3.4872 1.00000
176 -3.4661 1.00000
177 -3.4606 1.00000
178 -3.4511 1.00000
179 -3.4448 1.00000
180 -3.4396 1.00000
181 -3.3865 1.00000
182 -3.3745 1.00000
183 -3.3519 1.00000
184 -3.3412 1.00000
185 -3.3304 1.00000
186 -3.3223 1.00000
187 -3.3133 1.00000
188 -3.3075 1.00000
189 -3.2960 1.00000
190 -3.2936 1.00000
191 -3.2853 1.00000
192 -3.2763 1.00000
193 -3.2595 1.00000
194 -3.2578 1.00000
195 -3.2430 1.00000
196 -3.2295 1.00000
197 -3.2009 1.00000
198 -3.1829 1.00000
199 -3.1086 1.00000
200 -3.0991 1.00000
201 -3.0803 1.00000
202 -3.0616 1.00000
203 -3.0037 1.00000
204 -2.9958 1.00000
205 -2.9852 1.00000
206 -2.9796 1.00000
207 -2.9700 1.00000
208 -2.9554 1.00000
209 -2.8838 1.00000
210 -2.8654 1.00000
211 -2.8629 1.00000
212 -2.8564 1.00000
213 -2.8493 1.00000
214 -2.7122 1.00000
215 -2.7034 1.00000
216 -2.6979 1.00000
217 -2.6901 1.00000
218 -2.6724 1.00000
219 -2.6534 1.00000
220 -2.6074 1.00000
221 -2.5401 1.00000
222 -2.5313 1.00000
223 -2.5266 1.00000
224 -2.5222 1.00000
225 -2.5157 1.00000
226 -2.5116 1.00000
227 -2.5077 1.00000
228 -2.5022 1.00000
229 -2.5013 1.00000
230 -2.4947 1.00000
231 -2.4866 1.00000
232 -2.4630 1.00000
233 -2.4337 1.00000
234 -2.4267 1.00000
235 -2.4147 1.00000
236 -2.4078 1.00000
237 -2.3279 1.00000
238 -2.3211 1.00000
239 -2.3119 1.00000
240 -2.3031 1.00000
241 -2.2688 1.00000
242 -2.2453 1.00000
243 -2.2406 1.00000
244 -2.1830 1.00000
245 -2.1354 1.00000
246 -2.1138 1.00000
247 -2.1106 1.00000
248 -2.0740 1.00000
249 -2.0593 1.00000
250 -2.0406 1.00000
251 -2.0355 1.00000
252 -1.9462 1.00000
253 -1.9381 1.00000
254 -1.9294 1.00000
255 -1.9169 1.00000
256 -1.8606 1.00000
257 -1.8533 1.00000
258 -1.7945 1.00000
259 -1.7391 1.00000
260 -1.7349 1.00000
261 -1.7276 1.00000
262 -1.7185 1.00000
263 -1.7080 1.00000
264 -1.6986 1.00000
265 -1.6862 1.00000
266 -1.6603 1.00000
267 -1.6153 1.00000
268 -1.5632 1.00000
269 -1.5500 1.00000
270 -1.5415 1.00000
271 -1.5390 1.00000
272 -1.5253 1.00000
273 -1.5220 1.00000
274 -1.4785 1.00000
275 -1.4707 1.00000
276 -1.4526 1.00000
277 -1.4450 1.00000
278 -1.4409 1.00000
279 -1.4361 1.00000
280 -1.4324 1.00000
281 -1.4118 1.00000
282 -1.4014 1.00000
283 -1.3919 1.00000
284 -1.3724 1.00000
285 -1.3480 1.00000
286 -1.3350 1.00000
287 -1.3215 1.00000
288 -1.2833 1.00000
289 -1.2676 1.00000
290 -1.2504 1.00000
291 -1.2461 1.00000
292 -1.1937 1.00000
293 -1.1863 1.00000
294 -1.1812 1.00000
295 -1.1801 1.00000
296 -1.1553 1.00000
297 -1.1230 1.00000
298 -1.0235 1.00000
299 -1.0095 1.00000
300 -0.9875 1.00000
301 -0.9731 1.00000
302 -0.9609 1.00000
303 -0.9549 1.00000
304 -0.9357 1.00000
305 -0.9103 1.00000
306 -0.8898 1.00000
307 -0.8508 1.00000
308 -0.8457 1.00000
309 -0.8249 1.00000
310 -0.7826 1.00000
311 -0.7726 1.00000
312 -0.7706 1.00000
313 -0.7480 1.00000
314 -0.7208 1.00000
315 -0.7026 1.00000
316 -0.6999 1.00000
317 -0.6558 1.00000
318 -0.6502 1.00000
319 -0.6421 1.00000
320 -0.6365 1.00000
321 -0.5912 1.00000
322 -0.5859 1.00000
323 -0.5535 1.00000
324 -0.5424 1.00000
325 -0.5242 1.00000
326 -0.5193 1.00000
327 -0.5157 1.00000
328 -0.5109 1.00000
329 -0.5023 1.00001
330 -0.4745 1.00026
331 -0.4704 1.00040
332 -0.4631 1.00081
333 -0.4609 1.00099
334 -0.4427 1.00443
335 -0.4394 1.00561
336 -0.3911 1.03419
337 -0.3545 0.81434
338 -0.3312 0.45034
339 -0.3222 0.30406
340 -0.3098 0.13712
341 -0.2701 -0.03502
342 -0.2656 -0.03277
343 -0.2594 -0.02786
344 -0.2583 -0.02694
345 -0.2486 -0.01808
346 -0.2452 -0.01524
347 -0.2277 -0.00515
348 -0.2267 -0.00480
349 -0.1018 -0.00000
350 -0.0759 -0.00000
351 -0.0677 -0.00000
352 -0.0291 -0.00000
353 -0.0199 -0.00000
354 -0.0044 -0.00000
355 0.0023 -0.00000
356 0.0096 -0.00000
357 0.2060 -0.00000
358 0.3149 -0.00000
359 0.3318 -0.00000
360 0.3346 -0.00000
361 0.4440 -0.00000
362 0.4915 -0.00000
363 0.5046 -0.00000
364 0.5134 -0.00000
365 0.6145 -0.00000
366 1.1531 0.00000
367 1.2618 0.00000
368 1.2697 0.00000
369 1.3426 0.00000
370 1.4551 0.00000
371 1.5488 0.00000
372 1.5980 0.00000
373 1.6371 0.00000
374 1.6393 0.00000
375 1.7350 0.00000
376 1.8415 0.00000
377 1.9583 0.00000
378 1.9710 0.00000
379 2.1372 0.00000
380 2.1470 0.00000
381 2.2346 0.00000
382 2.6263 0.00000
383 2.6462 0.00000
384 2.6636 0.00000
385 2.6974 0.00000
386 2.8479 0.00000
387 2.9738 0.00000
388 3.1816 0.00000
389 3.1833 0.00000
390 3.2224 0.00000
391 3.2461 0.00000
392 3.6534 0.00000
393 3.6926 0.00000
394 3.7783 0.00000
395 3.8449 0.00000
396 3.9177 0.00000
397 3.9619 0.00000
398 3.9896 0.00000
399 4.1058 0.00000
400 4.1264 0.00000
401 4.5727 0.00000
402 4.8934 0.00000
403 4.9160 0.00000
404 4.9379 0.00000
405 5.0824 0.00000
406 5.1243 0.00000
407 5.1582 0.00000
408 5.2412 0.00000
409 5.3005 0.00000
410 5.3287 0.00000
411 5.3467 0.00000
412 5.4183 0.00000
413 5.5884 0.00000
414 5.6250 0.00000
415 5.6630 0.00000
416 5.7384 0.00000
417 5.8017 0.00000
418 5.8132 0.00000
419 5.8374 0.00000
420 5.8514 0.00000
421 5.8558 0.00000
422 5.8670 0.00000
423 5.9132 0.00000
424 5.9525 0.00000
425 5.9898 0.00000
426 6.0948 0.00000
427 6.2101 0.00000
428 6.2432 0.00000
429 6.3852 0.00000
430 6.4236 0.00000
431 6.4580 0.00000
432 6.5543 0.00000
433 6.5930 0.00000
434 6.6181 0.00000
435 6.6328 0.00000
436 6.6596 0.00000
437 6.6675 0.00000
438 6.6998 0.00000
439 6.7595 0.00000
440 6.7858 0.00000
441 6.8127 0.00000
442 6.8531 0.00000
443 6.8956 0.00000
444 6.9651 0.00000
445 7.1079 0.00000
446 7.2030 0.00000
447 7.2408 0.00000
448 7.3597 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1008 1.00000
2 -22.4099 1.00000
3 -21.6940 1.00000
4 -20.2449 1.00000
5 -10.4982 1.00000
6 -10.2174 1.00000
7 -9.7283 1.00000
8 -9.7148 1.00000
9 -9.0382 1.00000
10 -8.4305 1.00000
11 -8.4263 1.00000
12 -8.3666 1.00000
13 -7.7895 1.00000
14 -7.7031 1.00000
15 -7.5382 1.00000
16 -7.5357 1.00000
17 -7.4099 1.00000
18 -7.2394 1.00000
19 -7.2267 1.00000
20 -7.2025 1.00000
21 -7.1970 1.00000
22 -7.1944 1.00000
23 -7.0374 1.00000
24 -7.0194 1.00000
25 -6.9684 1.00000
26 -6.9387 1.00000
27 -6.8615 1.00000
28 -6.8569 1.00000
29 -6.8176 1.00000
30 -6.7963 1.00000
31 -6.7885 1.00000
32 -6.6959 1.00000
33 -6.6847 1.00000
34 -6.6523 1.00000
35 -6.5803 1.00000
36 -6.5747 1.00000
37 -6.5627 1.00000
38 -6.4719 1.00000
39 -6.4594 1.00000
40 -6.4551 1.00000
41 -6.4372 1.00000
42 -6.4305 1.00000
43 -6.3339 1.00000
44 -6.3259 1.00000
45 -6.3096 1.00000
46 -6.2739 1.00000
47 -6.2157 1.00000
48 -6.2120 1.00000
49 -6.1576 1.00000
50 -6.1501 1.00000
51 -6.1354 1.00000
52 -6.1217 1.00000
53 -6.1075 1.00000
54 -6.1037 1.00000
55 -6.0968 1.00000
56 -6.0735 1.00000
57 -6.0625 1.00000
58 -6.0565 1.00000
59 -6.0503 1.00000
60 -6.0448 1.00000
61 -6.0424 1.00000
62 -6.0391 1.00000
63 -6.0207 1.00000
64 -5.9994 1.00000
65 -5.9634 1.00000
66 -5.9607 1.00000
67 -5.8915 1.00000
68 -5.8863 1.00000
69 -5.8372 1.00000
70 -5.8224 1.00000
71 -5.7896 1.00000
72 -5.7571 1.00000
73 -5.7153 1.00000
74 -5.7077 1.00000
75 -5.7047 1.00000
76 -5.6556 1.00000
77 -5.6315 1.00000
78 -5.6236 1.00000
79 -5.5115 1.00000
80 -5.5076 1.00000
81 -5.3995 1.00000
82 -5.3964 1.00000
83 -5.3419 1.00000
84 -5.3377 1.00000
85 -5.3038 1.00000
86 -5.2882 1.00000
87 -5.2825 1.00000
88 -5.1858 1.00000
89 -5.1808 1.00000
90 -5.1684 1.00000
91 -5.1620 1.00000
92 -5.1176 1.00000
93 -5.1086 1.00000
94 -5.0936 1.00000
95 -5.0916 1.00000
96 -5.0764 1.00000
97 -4.9978 1.00000
98 -4.9907 1.00000
99 -4.9506 1.00000
100 -4.9316 1.00000
101 -4.9208 1.00000
102 -4.8910 1.00000
103 -4.8699 1.00000
104 -4.8497 1.00000
105 -4.8466 1.00000
106 -4.8321 1.00000
107 -4.8172 1.00000
108 -4.7583 1.00000
109 -4.7224 1.00000
110 -4.7186 1.00000
111 -4.6959 1.00000
112 -4.6832 1.00000
113 -4.6646 1.00000
114 -4.6423 1.00000
115 -4.6083 1.00000
116 -4.5973 1.00000
117 -4.5642 1.00000
118 -4.4696 1.00000
119 -4.4654 1.00000
120 -4.4525 1.00000
121 -4.4273 1.00000
122 -4.4118 1.00000
123 -4.3500 1.00000
124 -4.3362 1.00000
125 -4.2746 1.00000
126 -4.2637 1.00000
127 -4.2544 1.00000
128 -4.2466 1.00000
129 -4.2327 1.00000
130 -4.2249 1.00000
131 -4.2053 1.00000
132 -4.1570 1.00000
133 -4.1537 1.00000
134 -4.1486 1.00000
135 -4.1476 1.00000
136 -4.1279 1.00000
137 -4.0970 1.00000
138 -4.0922 1.00000
139 -4.0808 1.00000
140 -4.0666 1.00000
141 -4.0500 1.00000
142 -4.0293 1.00000
143 -4.0197 1.00000
144 -3.9831 1.00000
145 -3.9661 1.00000
146 -3.9569 1.00000
147 -3.8701 1.00000
148 -3.8604 1.00000
149 -3.8491 1.00000
150 -3.8459 1.00000
151 -3.8373 1.00000
152 -3.8353 1.00000
153 -3.8099 1.00000
154 -3.7705 1.00000
155 -3.7659 1.00000
156 -3.7414 1.00000
157 -3.7221 1.00000
158 -3.7172 1.00000
159 -3.7018 1.00000
160 -3.6941 1.00000
161 -3.6616 1.00000
162 -3.6539 1.00000
163 -3.6491 1.00000
164 -3.6389 1.00000
165 -3.6317 1.00000
166 -3.6221 1.00000
167 -3.6009 1.00000
168 -3.5934 1.00000
169 -3.5881 1.00000
170 -3.5381 1.00000
171 -3.5322 1.00000
172 -3.5104 1.00000
173 -3.5049 1.00000
174 -3.4964 1.00000
175 -3.4912 1.00000
176 -3.4687 1.00000
177 -3.4670 1.00000
178 -3.4525 1.00000
179 -3.4478 1.00000
180 -3.4405 1.00000
181 -3.3849 1.00000
182 -3.3733 1.00000
183 -3.3525 1.00000
184 -3.3382 1.00000
185 -3.3344 1.00000
186 -3.3222 1.00000
187 -3.3117 1.00000
188 -3.3074 1.00000
189 -3.2950 1.00000
190 -3.2878 1.00000
191 -3.2820 1.00000
192 -3.2703 1.00000
193 -3.2608 1.00000
194 -3.2545 1.00000
195 -3.2444 1.00000
196 -3.2331 1.00000
197 -3.1981 1.00000
198 -3.1825 1.00000
199 -3.1074 1.00000
200 -3.0939 1.00000
201 -3.0787 1.00000
202 -3.0732 1.00000
203 -3.0059 1.00000
204 -2.9939 1.00000
205 -2.9894 1.00000
206 -2.9783 1.00000
207 -2.9725 1.00000
208 -2.9459 1.00000
209 -2.8836 1.00000
210 -2.8656 1.00000
211 -2.8602 1.00000
212 -2.8538 1.00000
213 -2.8452 1.00000
214 -2.7127 1.00000
215 -2.7053 1.00000
216 -2.6978 1.00000
217 -2.6919 1.00000
218 -2.6804 1.00000
219 -2.6516 1.00000
220 -2.6075 1.00000
221 -2.5408 1.00000
222 -2.5321 1.00000
223 -2.5286 1.00000
224 -2.5226 1.00000
225 -2.5147 1.00000
226 -2.5107 1.00000
227 -2.5075 1.00000
228 -2.5058 1.00000
229 -2.5032 1.00000
230 -2.5004 1.00000
231 -2.4790 1.00000
232 -2.4644 1.00000
233 -2.4362 1.00000
234 -2.4242 1.00000
235 -2.4151 1.00000
236 -2.4058 1.00000
237 -2.3229 1.00000
238 -2.3182 1.00000
239 -2.3143 1.00000
240 -2.3124 1.00000
241 -2.2638 1.00000
242 -2.2447 1.00000
243 -2.2310 1.00000
244 -2.1782 1.00000
245 -2.1365 1.00000
246 -2.1174 1.00000
247 -2.1128 1.00000
248 -2.0700 1.00000
249 -2.0598 1.00000
250 -2.0393 1.00000
251 -2.0350 1.00000
252 -1.9434 1.00000
253 -1.9373 1.00000
254 -1.9365 1.00000
255 -1.9170 1.00000
256 -1.8579 1.00000
257 -1.8536 1.00000
258 -1.7932 1.00000
259 -1.7454 1.00000
260 -1.7339 1.00000
261 -1.7253 1.00000
262 -1.7206 1.00000
263 -1.7063 1.00000
264 -1.6982 1.00000
265 -1.6820 1.00000
266 -1.6610 1.00000
267 -1.6180 1.00000
268 -1.5655 1.00000
269 -1.5477 1.00000
270 -1.5419 1.00000
271 -1.5368 1.00000
272 -1.5257 1.00000
273 -1.5224 1.00000
274 -1.4777 1.00000
275 -1.4697 1.00000
276 -1.4560 1.00000
277 -1.4479 1.00000
278 -1.4422 1.00000
279 -1.4350 1.00000
280 -1.4300 1.00000
281 -1.4121 1.00000
282 -1.4021 1.00000
283 -1.3949 1.00000
284 -1.3709 1.00000
285 -1.3488 1.00000
286 -1.3334 1.00000
287 -1.3240 1.00000
288 -1.2850 1.00000
289 -1.2629 1.00000
290 -1.2506 1.00000
291 -1.2456 1.00000
292 -1.1913 1.00000
293 -1.1871 1.00000
294 -1.1809 1.00000
295 -1.1798 1.00000
296 -1.1554 1.00000
297 -1.1247 1.00000
298 -1.0229 1.00000
299 -1.0099 1.00000
300 -0.9838 1.00000
301 -0.9740 1.00000
302 -0.9592 1.00000
303 -0.9562 1.00000
304 -0.9373 1.00000
305 -0.9119 1.00000
306 -0.8879 1.00000
307 -0.8553 1.00000
308 -0.8469 1.00000
309 -0.8242 1.00000
310 -0.7836 1.00000
311 -0.7717 1.00000
312 -0.7705 1.00000
313 -0.7471 1.00000
314 -0.7213 1.00000
315 -0.7035 1.00000
316 -0.6978 1.00000
317 -0.6545 1.00000
318 -0.6507 1.00000
319 -0.6420 1.00000
320 -0.6387 1.00000
321 -0.5919 1.00000
322 -0.5850 1.00000
323 -0.5529 1.00000
324 -0.5459 1.00000
325 -0.5241 1.00000
326 -0.5198 1.00000
327 -0.5144 1.00000
328 -0.5121 1.00000
329 -0.5026 1.00001
330 -0.4725 1.00032
331 -0.4694 1.00044
332 -0.4643 1.00072
333 -0.4609 1.00099
334 -0.4414 1.00485
335 -0.4362 1.00696
336 -0.3899 1.03335
337 -0.3519 0.78038
338 -0.3290 0.41284
339 -0.3204 0.27731
340 -0.3078 0.11509
341 -0.2693 -0.03472
342 -0.2648 -0.03222
343 -0.2587 -0.02722
344 -0.2562 -0.02494
345 -0.2494 -0.01878
346 -0.2441 -0.01440
347 -0.2285 -0.00547
348 -0.2257 -0.00448
349 -0.1012 -0.00000
350 -0.0759 -0.00000
351 -0.0683 -0.00000
352 -0.0317 -0.00000
353 -0.0222 -0.00000
354 -0.0062 -0.00000
355 0.0020 -0.00000
356 0.0089 -0.00000
357 0.2093 -0.00000
358 0.3157 -0.00000
359 0.3312 -0.00000
360 0.3349 -0.00000
361 0.4421 -0.00000
362 0.4923 -0.00000
363 0.5036 -0.00000
364 0.5161 -0.00000
365 0.6156 -0.00000
366 1.1502 0.00000
367 1.2620 0.00000
368 1.2700 0.00000
369 1.3479 0.00000
370 1.4503 0.00000
371 1.5467 0.00000
372 1.5940 0.00000
373 1.6371 0.00000
374 1.6390 0.00000
375 1.7325 0.00000
376 1.8490 0.00000
377 1.9588 0.00000
378 1.9673 0.00000
379 2.1386 0.00000
380 2.1437 0.00000
381 2.2325 0.00000
382 2.6277 0.00000
383 2.6489 0.00000
384 2.6543 0.00000
385 2.7042 0.00000
386 2.8543 0.00000
387 2.9529 0.00000
388 3.1822 0.00000
389 3.1836 0.00000
390 3.2209 0.00000
391 3.2492 0.00000
392 3.6467 0.00000
393 3.6924 0.00000
394 3.8071 0.00000
395 3.8427 0.00000
396 3.9028 0.00000
397 3.9608 0.00000
398 4.0058 0.00000
399 4.1083 0.00000
400 4.1225 0.00000
401 4.5364 0.00000
402 4.9106 0.00000
403 4.9157 0.00000
404 4.9734 0.00000
405 5.0618 0.00000
406 5.1095 0.00000
407 5.1237 0.00000
408 5.2694 0.00000
409 5.3136 0.00000
410 5.3259 0.00000
411 5.3866 0.00000
412 5.4228 0.00000
413 5.5895 0.00000
414 5.6137 0.00000
415 5.6723 0.00000
416 5.7266 0.00000
417 5.7966 0.00000
418 5.8306 0.00000
419 5.8464 0.00000
420 5.8501 0.00000
421 5.8594 0.00000
422 5.8755 0.00000
423 5.9158 0.00000
424 5.9664 0.00000
425 5.9939 0.00000
426 6.0630 0.00000
427 6.1960 0.00000
428 6.2603 0.00000
429 6.3427 0.00000
430 6.3958 0.00000
431 6.4642 0.00000
432 6.4879 0.00000
433 6.5923 0.00000
434 6.6246 0.00000
435 6.6433 0.00000
436 6.6546 0.00000
437 6.6848 0.00000
438 6.7100 0.00000
439 6.7519 0.00000
440 6.7793 0.00000
441 6.8131 0.00000
442 6.8394 0.00000
443 6.9610 0.00000
444 7.0274 0.00000
445 7.1224 0.00000
446 7.1572 0.00000
447 7.2298 0.00000
448 7.3038 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1008 1.00000
2 -22.4099 1.00000
3 -21.6940 1.00000
4 -20.2449 1.00000
5 -10.4983 1.00000
6 -10.2175 1.00000
7 -9.7287 1.00000
8 -9.7145 1.00000
9 -9.0387 1.00000
10 -8.4283 1.00000
11 -8.4266 1.00000
12 -8.3671 1.00000
13 -7.7954 1.00000
14 -7.6953 1.00000
15 -7.5386 1.00000
16 -7.5342 1.00000
17 -7.4110 1.00000
18 -7.2406 1.00000
19 -7.2275 1.00000
20 -7.2018 1.00000
21 -7.2004 1.00000
22 -7.1940 1.00000
23 -7.0458 1.00000
24 -7.0166 1.00000
25 -6.9673 1.00000
26 -6.9371 1.00000
27 -6.8599 1.00000
28 -6.8587 1.00000
29 -6.8183 1.00000
30 -6.7947 1.00000
31 -6.7854 1.00000
32 -6.6966 1.00000
33 -6.6864 1.00000
34 -6.6514 1.00000
35 -6.5778 1.00000
36 -6.5752 1.00000
37 -6.5616 1.00000
38 -6.4678 1.00000
39 -6.4596 1.00000
40 -6.4580 1.00000
41 -6.4380 1.00000
42 -6.4351 1.00000
43 -6.3310 1.00000
44 -6.3290 1.00000
45 -6.3092 1.00000
46 -6.2733 1.00000
47 -6.2168 1.00000
48 -6.2129 1.00000
49 -6.1512 1.00000
50 -6.1474 1.00000
51 -6.1359 1.00000
52 -6.1195 1.00000
53 -6.1072 1.00000
54 -6.1037 1.00000
55 -6.0939 1.00000
56 -6.0738 1.00000
57 -6.0664 1.00000
58 -6.0561 1.00000
59 -6.0505 1.00000
60 -6.0443 1.00000
61 -6.0423 1.00000
62 -6.0400 1.00000
63 -6.0212 1.00000
64 -5.9964 1.00000
65 -5.9655 1.00000
66 -5.9563 1.00000
67 -5.8920 1.00000
68 -5.8854 1.00000
69 -5.8388 1.00000
70 -5.8249 1.00000
71 -5.7901 1.00000
72 -5.7539 1.00000
73 -5.7140 1.00000
74 -5.7079 1.00000
75 -5.7047 1.00000
76 -5.6549 1.00000
77 -5.6332 1.00000
78 -5.6253 1.00000
79 -5.5079 1.00000
80 -5.5060 1.00000
81 -5.3999 1.00000
82 -5.3946 1.00000
83 -5.3538 1.00000
84 -5.3416 1.00000
85 -5.3060 1.00000
86 -5.2888 1.00000
87 -5.2746 1.00000
88 -5.1912 1.00000
89 -5.1804 1.00000
90 -5.1709 1.00000
91 -5.1664 1.00000
92 -5.1223 1.00000
93 -5.1117 1.00000
94 -5.0989 1.00000
95 -5.0901 1.00000
96 -5.0547 1.00000
97 -5.0107 1.00000
98 -4.9953 1.00000
99 -4.9565 1.00000
100 -4.9338 1.00000
101 -4.8898 1.00000
102 -4.8781 1.00000
103 -4.8709 1.00000
104 -4.8487 1.00000
105 -4.8438 1.00000
106 -4.8258 1.00000
107 -4.8179 1.00000
108 -4.7825 1.00000
109 -4.7253 1.00000
110 -4.7167 1.00000
111 -4.6974 1.00000
112 -4.6929 1.00000
113 -4.6648 1.00000
114 -4.6420 1.00000
115 -4.6086 1.00000
116 -4.5896 1.00000
117 -4.5541 1.00000
118 -4.4730 1.00000
119 -4.4682 1.00000
120 -4.4623 1.00000
121 -4.4254 1.00000
122 -4.4136 1.00000
123 -4.3455 1.00000
124 -4.3303 1.00000
125 -4.2719 1.00000
126 -4.2605 1.00000
127 -4.2518 1.00000
128 -4.2486 1.00000
129 -4.2321 1.00000
130 -4.2218 1.00000
131 -4.2048 1.00000
132 -4.1547 1.00000
133 -4.1529 1.00000
134 -4.1427 1.00000
135 -4.1406 1.00000
136 -4.1324 1.00000
137 -4.0930 1.00000
138 -4.0881 1.00000
139 -4.0822 1.00000
140 -4.0700 1.00000
141 -4.0552 1.00000
142 -4.0333 1.00000
143 -4.0276 1.00000
144 -3.9941 1.00000
145 -3.9728 1.00000
146 -3.9546 1.00000
147 -3.8698 1.00000
148 -3.8567 1.00000
149 -3.8500 1.00000
150 -3.8447 1.00000
151 -3.8363 1.00000
152 -3.8322 1.00000
153 -3.8101 1.00000
154 -3.7650 1.00000
155 -3.7614 1.00000
156 -3.7419 1.00000
157 -3.7265 1.00000
158 -3.7225 1.00000
159 -3.7009 1.00000
160 -3.6914 1.00000
161 -3.6667 1.00000
162 -3.6563 1.00000
163 -3.6513 1.00000
164 -3.6419 1.00000
165 -3.6344 1.00000
166 -3.6253 1.00000
167 -3.6097 1.00000
168 -3.5981 1.00000
169 -3.5881 1.00000
170 -3.5420 1.00000
171 -3.5358 1.00000
172 -3.5139 1.00000
173 -3.5074 1.00000
174 -3.4955 1.00000
175 -3.4889 1.00000
176 -3.4742 1.00000
177 -3.4692 1.00000
178 -3.4556 1.00000
179 -3.4490 1.00000
180 -3.4403 1.00000
181 -3.3843 1.00000
182 -3.3759 1.00000
183 -3.3541 1.00000
184 -3.3340 1.00000
185 -3.3284 1.00000
186 -3.3216 1.00000
187 -3.3119 1.00000
188 -3.2990 1.00000
189 -3.2938 1.00000
190 -3.2905 1.00000
191 -3.2718 1.00000
192 -3.2626 1.00000
193 -3.2554 1.00000
194 -3.2538 1.00000
195 -3.2423 1.00000
196 -3.2316 1.00000
197 -3.2058 1.00000
198 -3.1820 1.00000
199 -3.1082 1.00000
200 -3.0836 1.00000
201 -3.0798 1.00000
202 -3.0686 1.00000
203 -3.0045 1.00000
204 -2.9972 1.00000
205 -2.9913 1.00000
206 -2.9759 1.00000
207 -2.9684 1.00000
208 -2.9549 1.00000
209 -2.8858 1.00000
210 -2.8672 1.00000
211 -2.8651 1.00000
212 -2.8589 1.00000
213 -2.8435 1.00000
214 -2.7111 1.00000
215 -2.7063 1.00000
216 -2.6975 1.00000
217 -2.6920 1.00000
218 -2.6863 1.00000
219 -2.6402 1.00000
220 -2.6081 1.00000
221 -2.5474 1.00000
222 -2.5336 1.00000
223 -2.5229 1.00000
224 -2.5209 1.00000
225 -2.5140 1.00000
226 -2.5103 1.00000
227 -2.5076 1.00000
228 -2.5056 1.00000
229 -2.5014 1.00000
230 -2.4993 1.00000
231 -2.4755 1.00000
232 -2.4653 1.00000
233 -2.4320 1.00000
234 -2.4227 1.00000
235 -2.4136 1.00000
236 -2.4040 1.00000
237 -2.3271 1.00000
238 -2.3206 1.00000
239 -2.3143 1.00000
240 -2.3107 1.00000
241 -2.2644 1.00000
242 -2.2401 1.00000
243 -2.2323 1.00000
244 -2.1795 1.00000
245 -2.1384 1.00000
246 -2.1177 1.00000
247 -2.1098 1.00000
248 -2.0612 1.00000
249 -2.0583 1.00000
250 -2.0467 1.00000
251 -2.0334 1.00000
252 -1.9429 1.00000
253 -1.9416 1.00000
254 -1.9320 1.00000
255 -1.9173 1.00000
256 -1.8573 1.00000
257 -1.8513 1.00000
258 -1.7878 1.00000
259 -1.7478 1.00000
260 -1.7388 1.00000
261 -1.7333 1.00000
262 -1.7164 1.00000
263 -1.7112 1.00000
264 -1.6968 1.00000
265 -1.6878 1.00000
266 -1.6611 1.00000
267 -1.6090 1.00000
268 -1.5575 1.00000
269 -1.5517 1.00000
270 -1.5415 1.00000
271 -1.5380 1.00000
272 -1.5320 1.00000
273 -1.5301 1.00000
274 -1.4746 1.00000
275 -1.4702 1.00000
276 -1.4539 1.00000
277 -1.4434 1.00000
278 -1.4391 1.00000
279 -1.4359 1.00000
280 -1.4300 1.00000
281 -1.4097 1.00000
282 -1.4031 1.00000
283 -1.3948 1.00000
284 -1.3700 1.00000
285 -1.3480 1.00000
286 -1.3338 1.00000
287 -1.3238 1.00000
288 -1.2865 1.00000
289 -1.2681 1.00000
290 -1.2495 1.00000
291 -1.2473 1.00000
292 -1.1907 1.00000
293 -1.1861 1.00000
294 -1.1808 1.00000
295 -1.1777 1.00000
296 -1.1556 1.00000
297 -1.1235 1.00000
298 -1.0223 1.00000
299 -1.0108 1.00000
300 -0.9908 1.00000
301 -0.9726 1.00000
302 -0.9592 1.00000
303 -0.9565 1.00000
304 -0.9294 1.00000
305 -0.9111 1.00000
306 -0.8904 1.00000
307 -0.8556 1.00000
308 -0.8445 1.00000
309 -0.8241 1.00000
310 -0.7835 1.00000
311 -0.7711 1.00000
312 -0.7702 1.00000
313 -0.7481 1.00000
314 -0.7221 1.00000
315 -0.7036 1.00000
316 -0.7007 1.00000
317 -0.6526 1.00000
318 -0.6491 1.00000
319 -0.6451 1.00000
320 -0.6401 1.00000
321 -0.5921 1.00000
322 -0.5857 1.00000
323 -0.5539 1.00000
324 -0.5446 1.00000
325 -0.5287 1.00000
326 -0.5209 1.00000
327 -0.5170 1.00000
328 -0.5111 1.00000
329 -0.5007 1.00001
330 -0.4724 1.00033
331 -0.4674 1.00054
332 -0.4627 1.00084
333 -0.4609 1.00099
334 -0.4405 1.00517
335 -0.4361 1.00705
336 -0.3919 1.03463
337 -0.3478 0.72236
338 -0.3266 0.37403
339 -0.3153 0.20474
340 -0.3099 0.13861
341 -0.2675 -0.03390
342 -0.2602 -0.02859
343 -0.2570 -0.02570
344 -0.2543 -0.02325
345 -0.2468 -0.01658
346 -0.2404 -0.01170
347 -0.2284 -0.00542
348 -0.2251 -0.00428
349 -0.0982 -0.00000
350 -0.0760 -0.00000
351 -0.0615 -0.00000
352 -0.0390 -0.00000
353 -0.0253 -0.00000
354 -0.0108 -0.00000
355 0.0016 -0.00000
356 0.0038 -0.00000
357 0.2078 -0.00000
358 0.3209 -0.00000
359 0.3321 -0.00000
360 0.3346 -0.00000
361 0.4375 -0.00000
362 0.4871 -0.00000
363 0.5042 -0.00000
364 0.5147 -0.00000
365 0.6147 -0.00000
366 1.1521 0.00000
367 1.2665 0.00000
368 1.2698 0.00000
369 1.3387 0.00000
370 1.4467 0.00000
371 1.5430 0.00000
372 1.6025 0.00000
373 1.6362 0.00000
374 1.6387 0.00000
375 1.7289 0.00000
376 1.8576 0.00000
377 1.9575 0.00000
378 1.9630 0.00000
379 2.1354 0.00000
380 2.1441 0.00000
381 2.2317 0.00000
382 2.6283 0.00000
383 2.6442 0.00000
384 2.6638 0.00000
385 2.6961 0.00000
386 2.8357 0.00000
387 2.9752 0.00000
388 3.1827 0.00000
389 3.1853 0.00000
390 3.2173 0.00000
391 3.2479 0.00000
392 3.6472 0.00000
393 3.7069 0.00000
394 3.7765 0.00000
395 3.8291 0.00000
396 3.9257 0.00000
397 3.9594 0.00000
398 3.9889 0.00000
399 4.1028 0.00000
400 4.1364 0.00000
401 4.5611 0.00000
402 4.8979 0.00000
403 4.9179 0.00000
404 4.9497 0.00000
405 5.0798 0.00000
406 5.1214 0.00000
407 5.1710 0.00000
408 5.2569 0.00000
409 5.3082 0.00000
410 5.3388 0.00000
411 5.3624 0.00000
412 5.4271 0.00000
413 5.5880 0.00000
414 5.6207 0.00000
415 5.6550 0.00000
416 5.7075 0.00000
417 5.7840 0.00000
418 5.8201 0.00000
419 5.8439 0.00000
420 5.8526 0.00000
421 5.8588 0.00000
422 5.8740 0.00000
423 5.8952 0.00000
424 5.9373 0.00000
425 5.9842 0.00000
426 6.0614 0.00000
427 6.1920 0.00000
428 6.2827 0.00000
429 6.3401 0.00000
430 6.3933 0.00000
431 6.4685 0.00000
432 6.5453 0.00000
433 6.5891 0.00000
434 6.6041 0.00000
435 6.6413 0.00000
436 6.6598 0.00000
437 6.6655 0.00000
438 6.7317 0.00000
439 6.7684 0.00000
440 6.7800 0.00000
441 6.7968 0.00000
442 6.8891 0.00000
443 6.9637 0.00000
444 7.0766 0.00000
445 7.1270 0.00000
446 7.1716 0.00000
447 7.2818 0.00000
448 7.3469 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1008 1.00000
2 -22.4100 1.00000
3 -21.6941 1.00000
4 -20.2449 1.00000
5 -10.4982 1.00000
6 -10.2176 1.00000
7 -9.7260 1.00000
8 -9.2577 1.00000
9 -9.2551 1.00000
10 -9.2460 1.00000
11 -7.9600 1.00000
12 -7.9178 1.00000
13 -7.9131 1.00000
14 -7.7307 1.00000
15 -7.5621 1.00000
16 -7.5532 1.00000
17 -7.5471 1.00000
18 -7.1270 1.00000
19 -7.0856 1.00000
20 -7.0819 1.00000
21 -7.0778 1.00000
22 -7.0722 1.00000
23 -7.0650 1.00000
24 -6.9643 1.00000
25 -6.7972 1.00000
26 -6.7953 1.00000
27 -6.7877 1.00000
28 -6.7795 1.00000
29 -6.7733 1.00000
30 -6.7562 1.00000
31 -6.7210 1.00000
32 -6.7156 1.00000
33 -6.7141 1.00000
34 -6.7118 1.00000
35 -6.7088 1.00000
36 -6.7029 1.00000
37 -6.5797 1.00000
38 -6.5756 1.00000
39 -6.5722 1.00000
40 -6.5681 1.00000
41 -6.5620 1.00000
42 -6.5530 1.00000
43 -6.5194 1.00000
44 -6.5163 1.00000
45 -6.5074 1.00000
46 -6.2772 1.00000
47 -6.2756 1.00000
48 -6.2702 1.00000
49 -6.2681 1.00000
50 -6.2618 1.00000
51 -6.2553 1.00000
52 -6.1617 1.00000
53 -6.1420 1.00000
54 -6.1359 1.00000
55 -6.1248 1.00000
56 -6.0792 1.00000
57 -6.0783 1.00000
58 -6.0761 1.00000
59 -6.0748 1.00000
60 -6.0734 1.00000
61 -6.0224 1.00000
62 -5.9901 1.00000
63 -5.8311 1.00000
64 -5.8009 1.00000
65 -5.7880 1.00000
66 -5.7757 1.00000
67 -5.7705 1.00000
68 -5.7680 1.00000
69 -5.7672 1.00000
70 -5.7625 1.00000
71 -5.7599 1.00000
72 -5.7422 1.00000
73 -5.7249 1.00000
74 -5.7213 1.00000
75 -5.6810 1.00000
76 -5.6434 1.00000
77 -5.6413 1.00000
78 -5.6365 1.00000
79 -5.6177 1.00000
80 -5.6149 1.00000
81 -5.6083 1.00000
82 -5.5111 1.00000
83 -5.5082 1.00000
84 -5.4882 1.00000
85 -5.2982 1.00000
86 -5.2879 1.00000
87 -5.2809 1.00000
88 -5.2064 1.00000
89 -5.1638 1.00000
90 -5.1611 1.00000
91 -5.1580 1.00000
92 -5.1559 1.00000
93 -5.1547 1.00000
94 -5.1507 1.00000
95 -5.1429 1.00000
96 -5.1344 1.00000
97 -5.1268 1.00000
98 -5.0962 1.00000
99 -5.0084 1.00000
100 -5.0019 1.00000
101 -5.0000 1.00000
102 -4.9120 1.00000
103 -4.8868 1.00000
104 -4.8166 1.00000
105 -4.8108 1.00000
106 -4.8082 1.00000
107 -4.7966 1.00000
108 -4.7868 1.00000
109 -4.7804 1.00000
110 -4.7315 1.00000
111 -4.6501 1.00000
112 -4.6479 1.00000
113 -4.6280 1.00000
114 -4.5283 1.00000
115 -4.5233 1.00000
116 -4.5050 1.00000
117 -4.4294 1.00000
118 -4.4264 1.00000
119 -4.4240 1.00000
120 -4.4206 1.00000
121 -4.4187 1.00000
122 -4.4139 1.00000
123 -4.4134 1.00000
124 -4.4104 1.00000
125 -4.4049 1.00000
126 -4.4018 1.00000
127 -4.4007 1.00000
128 -4.3717 1.00000
129 -4.2259 1.00000
130 -4.1418 1.00000
131 -4.1201 1.00000
132 -4.1147 1.00000
133 -4.0976 1.00000
134 -4.0957 1.00000
135 -4.0879 1.00000
136 -4.0829 1.00000
137 -4.0762 1.00000
138 -4.0592 1.00000
139 -4.0467 1.00000
140 -4.0234 1.00000
141 -3.9506 1.00000
142 -3.9464 1.00000
143 -3.9374 1.00000
144 -3.9343 1.00000
145 -3.9275 1.00000
146 -3.9254 1.00000
147 -3.8565 1.00000
148 -3.8515 1.00000
149 -3.8484 1.00000
150 -3.8470 1.00000
151 -3.8457 1.00000
152 -3.8440 1.00000
153 -3.8352 1.00000
154 -3.8215 1.00000
155 -3.8133 1.00000
156 -3.7820 1.00000
157 -3.7719 1.00000
158 -3.7670 1.00000
159 -3.7658 1.00000
160 -3.7510 1.00000
161 -3.7446 1.00000
162 -3.7067 1.00000
163 -3.6953 1.00000
164 -3.6819 1.00000
165 -3.6237 1.00000
166 -3.6212 1.00000
167 -3.5835 1.00000
168 -3.5642 1.00000
169 -3.5605 1.00000
170 -3.5566 1.00000
171 -3.5552 1.00000
172 -3.5493 1.00000
173 -3.5457 1.00000
174 -3.5428 1.00000
175 -3.5387 1.00000
176 -3.5316 1.00000
177 -3.5180 1.00000
178 -3.5147 1.00000
179 -3.5007 1.00000
180 -3.4627 1.00000
181 -3.4596 1.00000
182 -3.4573 1.00000
183 -3.4102 1.00000
184 -3.4045 1.00000
185 -3.3922 1.00000
186 -3.3789 1.00000
187 -3.3763 1.00000
188 -3.3619 1.00000
189 -3.3212 1.00000
190 -3.3152 1.00000
191 -3.2509 1.00000
192 -3.2433 1.00000
193 -3.2227 1.00000
194 -3.2171 1.00000
195 -3.2065 1.00000
196 -3.1299 1.00000
197 -3.1199 1.00000
198 -3.1170 1.00000
199 -3.1116 1.00000
200 -3.1041 1.00000
201 -3.0962 1.00000
202 -3.0835 1.00000
203 -3.0476 1.00000
204 -3.0359 1.00000
205 -3.0123 1.00000
206 -2.9647 1.00000
207 -2.9448 1.00000
208 -2.9409 1.00000
209 -2.8481 1.00000
210 -2.8190 1.00000
211 -2.8144 1.00000
212 -2.6096 1.00000
213 -2.5686 1.00000
214 -2.5587 1.00000
215 -2.5453 1.00000
216 -2.4991 1.00000
217 -2.4923 1.00000
218 -2.4905 1.00000
219 -2.4839 1.00000
220 -2.4797 1.00000
221 -2.4747 1.00000
222 -2.4470 1.00000
223 -2.4406 1.00000
224 -2.4308 1.00000
225 -2.3931 1.00000
226 -2.3833 1.00000
227 -2.3707 1.00000
228 -2.3551 1.00000
229 -2.3458 1.00000
230 -2.3374 1.00000
231 -2.3284 1.00000
232 -2.3244 1.00000
233 -2.3169 1.00000
234 -2.3058 1.00000
235 -2.2982 1.00000
236 -2.2860 1.00000
237 -2.2812 1.00000
238 -2.2122 1.00000
239 -2.2052 1.00000
240 -2.1974 1.00000
241 -2.1888 1.00000
242 -2.1880 1.00000
243 -2.1846 1.00000
244 -2.1741 1.00000
245 -2.1602 1.00000
246 -2.1194 1.00000
247 -2.0627 1.00000
248 -2.0597 1.00000
249 -2.0514 1.00000
250 -2.0460 1.00000
251 -2.0433 1.00000
252 -2.0326 1.00000
253 -2.0216 1.00000
254 -1.9978 1.00000
255 -1.9927 1.00000
256 -1.9797 1.00000
257 -1.9730 1.00000
258 -1.9529 1.00000
259 -1.9482 1.00000
260 -1.9429 1.00000
261 -1.7536 1.00000
262 -1.7153 1.00000
263 -1.6975 1.00000
264 -1.6095 1.00000
265 -1.6038 1.00000
266 -1.5963 1.00000
267 -1.5866 1.00000
268 -1.5525 1.00000
269 -1.5441 1.00000
270 -1.5396 1.00000
271 -1.5365 1.00000
272 -1.5268 1.00000
273 -1.5093 1.00000
274 -1.4446 1.00000
275 -1.4383 1.00000
276 -1.4225 1.00000
277 -1.3378 1.00000
278 -1.3285 1.00000
279 -1.3218 1.00000
280 -1.3174 1.00000
281 -1.3128 1.00000
282 -1.3077 1.00000
283 -1.3041 1.00000
284 -1.2992 1.00000
285 -1.2719 1.00000
286 -1.2190 1.00000
287 -1.1975 1.00000
288 -1.1866 1.00000
289 -1.1752 1.00000
290 -1.1709 1.00000
291 -1.1642 1.00000
292 -1.1571 1.00000
293 -1.1470 1.00000
294 -1.1453 1.00000
295 -1.1427 1.00000
296 -1.1385 1.00000
297 -1.1201 1.00000
298 -1.1118 1.00000
299 -1.1100 1.00000
300 -1.1038 1.00000
301 -1.0622 1.00000
302 -1.0516 1.00000
303 -1.0204 1.00000
304 -0.9455 1.00000
305 -0.8790 1.00000
306 -0.8702 1.00000
307 -0.8607 1.00000
308 -0.8497 1.00000
309 -0.8459 1.00000
310 -0.7986 1.00000
311 -0.7588 1.00000
312 -0.7514 1.00000
313 -0.7428 1.00000
314 -0.6822 1.00000
315 -0.6709 1.00000
316 -0.6686 1.00000
317 -0.6644 1.00000
318 -0.6602 1.00000
319 -0.6413 1.00000
320 -0.6389 1.00000
321 -0.6306 1.00000
322 -0.6137 1.00000
323 -0.5776 1.00000
324 -0.5699 1.00000
325 -0.5657 1.00000
326 -0.5619 1.00000
327 -0.5548 1.00000
328 -0.5469 1.00000
329 -0.5383 1.00000
330 -0.5323 1.00000
331 -0.5212 1.00000
332 -0.5171 1.00000
333 -0.5146 1.00000
334 -0.5108 1.00000
335 -0.5077 1.00001
336 -0.4993 1.00002
337 -0.4956 1.00002
338 -0.4924 1.00004
339 -0.4901 1.00005
340 -0.4674 1.00054
341 -0.4594 1.00114
342 -0.4537 1.00186
343 -0.3448 0.67587
344 -0.2305 -0.00628
345 -0.2232 -0.00369
346 -0.2211 -0.00314
347 -0.2143 -0.00182
348 -0.2110 -0.00136
349 -0.1925 -0.00023
350 -0.1681 -0.00001
351 -0.1672 -0.00001
352 -0.1310 -0.00000
353 0.0992 -0.00000
354 0.1019 -0.00000
355 0.1165 -0.00000
356 0.1203 -0.00000
357 0.1212 -0.00000
358 0.1278 -0.00000
359 0.3239 -0.00000
360 0.3336 -0.00000
361 0.3427 -0.00000
362 0.3464 -0.00000
363 0.3503 -0.00000
364 0.3514 -0.00000
365 0.4595 -0.00000
366 0.4772 -0.00000
367 0.5469 -0.00000
368 0.8659 -0.00000
369 0.8845 -0.00000
370 0.9918 -0.00000
371 1.3749 0.00000
372 1.3854 0.00000
373 1.3956 0.00000
374 1.4067 0.00000
375 1.4104 0.00000
376 1.5610 0.00000
377 2.1673 0.00000
378 2.4252 0.00000
379 2.4362 0.00000
380 2.4831 0.00000
381 2.5615 0.00000
382 2.5943 0.00000
383 2.7229 0.00000
384 2.9529 0.00000
385 2.9567 0.00000
386 2.9589 0.00000
387 3.4227 0.00000
388 3.4273 0.00000
389 3.4353 0.00000
390 3.6492 0.00000
391 3.6599 0.00000
392 3.6790 0.00000
393 3.6999 0.00000
394 3.7074 0.00000
395 3.8421 0.00000
396 3.8882 0.00000
397 3.8975 0.00000
398 3.9090 0.00000
399 4.2990 0.00000
400 4.3079 0.00000
401 4.3187 0.00000
402 4.5484 0.00000
403 4.5780 0.00000
404 4.6043 0.00000
405 4.6214 0.00000
406 4.8217 0.00000
407 5.0020 0.00000
408 5.1562 0.00000
409 5.2558 0.00000
410 5.2963 0.00000
411 5.3924 0.00000
412 5.5414 0.00000
413 5.6529 0.00000
414 5.6691 0.00000
415 5.6938 0.00000
416 5.7234 0.00000
417 5.7722 0.00000
418 5.7988 0.00000
419 5.8670 0.00000
420 5.8949 0.00000
421 5.9423 0.00000
422 6.0535 0.00000
423 6.1074 0.00000
424 6.1718 0.00000
425 6.2734 0.00000
426 6.3046 0.00000
427 6.3318 0.00000
428 6.3740 0.00000
429 6.3821 0.00000
430 6.4255 0.00000
431 6.4508 0.00000
432 6.4876 0.00000
433 6.5018 0.00000
434 6.5179 0.00000
435 6.5475 0.00000
436 6.5951 0.00000
437 6.6686 0.00000
438 6.7062 0.00000
439 6.8235 0.00000
440 6.8634 0.00000
441 6.8867 0.00000
442 6.9642 0.00000
443 7.2046 0.00000
444 7.2974 0.00000
445 7.3507 0.00000
446 7.4687 0.00000
447 7.5599 0.00000
448 7.6904 0.00000
Fermi energy: -0.3341401602
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1009 1.00000
2 -22.4100 1.00000
3 -21.6942 1.00000
4 -20.2450 1.00000
5 -10.4984 1.00000
6 -10.2176 1.00000
7 -9.9610 1.00000
8 -9.7257 1.00000
9 -8.6061 1.00000
10 -8.1312 1.00000
11 -8.1261 1.00000
12 -8.1251 1.00000
13 -8.1215 1.00000
14 -8.1149 1.00000
15 -8.1140 1.00000
16 -7.7632 1.00000
17 -7.4768 1.00000
18 -7.4282 1.00000
19 -7.2175 1.00000
20 -7.1909 1.00000
21 -7.1869 1.00000
22 -7.1280 1.00000
23 -7.0478 1.00000
24 -7.0446 1.00000
25 -7.0437 1.00000
26 -7.0363 1.00000
27 -7.0342 1.00000
28 -7.0328 1.00000
29 -7.0312 1.00000
30 -7.0296 1.00000
31 -6.8621 1.00000
32 -6.5859 1.00000
33 -6.5826 1.00000
34 -6.5754 1.00000
35 -6.2935 1.00000
36 -6.2869 1.00000
37 -6.2863 1.00000
38 -6.2808 1.00000
39 -6.2796 1.00000
40 -6.2787 1.00000
41 -6.2773 1.00000
42 -6.2734 1.00000
43 -6.2729 1.00000
44 -6.2715 1.00000
45 -6.2708 1.00000
46 -6.2696 1.00000
47 -6.2675 1.00000
48 -6.2665 1.00000
49 -6.2625 1.00000
50 -6.1888 1.00000
51 -6.1814 1.00000
52 -6.1786 1.00000
53 -6.1477 1.00000
54 -6.1346 1.00000
55 -6.1237 1.00000
56 -6.1194 1.00000
57 -6.1156 1.00000
58 -6.1123 1.00000
59 -6.0466 1.00000
60 -6.0158 1.00000
61 -5.9262 1.00000
62 -5.9212 1.00000
63 -5.9176 1.00000
64 -5.9128 1.00000
65 -5.9106 1.00000
66 -5.9011 1.00000
67 -5.8190 1.00000
68 -5.7992 1.00000
69 -5.7967 1.00000
70 -5.7928 1.00000
71 -5.7907 1.00000
72 -5.7894 1.00000
73 -5.7315 1.00000
74 -5.4530 1.00000
75 -5.4456 1.00000
76 -5.4435 1.00000
77 -5.4422 1.00000
78 -5.4408 1.00000
79 -5.4382 1.00000
80 -5.3810 1.00000
81 -5.3589 1.00000
82 -5.3539 1.00000
83 -5.2982 1.00000
84 -5.2913 1.00000
85 -5.2877 1.00000
86 -5.2877 1.00000
87 -5.2869 1.00000
88 -5.2660 1.00000
89 -5.2520 1.00000
90 -5.2512 1.00000
91 -5.2469 1.00000
92 -5.2440 1.00000
93 -5.2396 1.00000
94 -5.2366 1.00000
95 -4.9653 1.00000
96 -4.8555 1.00000
97 -4.8435 1.00000
98 -4.8408 1.00000
99 -4.8372 1.00000
100 -4.8316 1.00000
101 -4.8064 1.00000
102 -4.7879 1.00000
103 -4.7866 1.00000
104 -4.7809 1.00000
105 -4.7790 1.00000
106 -4.7764 1.00000
107 -4.7757 1.00000
108 -4.7740 1.00000
109 -4.7696 1.00000
110 -4.7693 1.00000
111 -4.7659 1.00000
112 -4.7618 1.00000
113 -4.7183 1.00000
114 -4.6397 1.00000
115 -4.6345 1.00000
116 -4.6305 1.00000
117 -4.6279 1.00000
118 -4.6260 1.00000
119 -4.5602 1.00000
120 -4.3613 1.00000
121 -4.3505 1.00000
122 -4.3472 1.00000
123 -4.3441 1.00000
124 -4.3390 1.00000
125 -4.3373 1.00000
126 -4.3346 1.00000
127 -4.3320 1.00000
128 -4.3075 1.00000
129 -4.2488 1.00000
130 -4.2462 1.00000
131 -4.2370 1.00000
132 -4.2213 1.00000
133 -4.1964 1.00000
134 -4.1886 1.00000
135 -4.1811 1.00000
136 -4.1784 1.00000
137 -4.1755 1.00000
138 -4.1724 1.00000
139 -4.1325 1.00000
140 -4.0386 1.00000
141 -4.0319 1.00000
142 -4.0271 1.00000
143 -4.0246 1.00000
144 -4.0222 1.00000
145 -4.0177 1.00000
146 -4.0141 1.00000
147 -4.0095 1.00000
148 -3.9927 1.00000
149 -3.9058 1.00000
150 -3.9037 1.00000
151 -3.8083 1.00000
152 -3.8045 1.00000
153 -3.8001 1.00000
154 -3.7979 1.00000
155 -3.7937 1.00000
156 -3.7773 1.00000
157 -3.7242 1.00000
158 -3.7171 1.00000
159 -3.7134 1.00000
160 -3.5683 1.00000
161 -3.5538 1.00000
162 -3.5533 1.00000
163 -3.5506 1.00000
164 -3.5480 1.00000
165 -3.5392 1.00000
166 -3.4766 1.00000
167 -3.4643 1.00000
168 -3.4586 1.00000
169 -3.4560 1.00000
170 -3.4455 1.00000
171 -3.4402 1.00000
172 -3.4364 1.00000
173 -3.4340 1.00000
174 -3.3907 1.00000
175 -3.3865 1.00000
176 -3.3752 1.00000
177 -3.3667 1.00000
178 -3.3619 1.00000
179 -3.3606 1.00000
180 -3.3583 1.00000
181 -3.3569 1.00000
182 -3.3543 1.00000
183 -3.3524 1.00000
184 -3.3511 1.00000
185 -3.3506 1.00000
186 -3.3479 1.00000
187 -3.3431 1.00000
188 -3.3415 1.00000
189 -3.3365 1.00000
190 -3.3361 1.00000
191 -3.3329 1.00000
192 -3.3307 1.00000
193 -3.3154 1.00000
194 -3.2209 1.00000
195 -3.2178 1.00000
196 -3.2100 1.00000
197 -3.2081 1.00000
198 -3.2038 1.00000
199 -3.2019 1.00000
200 -3.1604 1.00000
201 -3.1570 1.00000
202 -3.1535 1.00000
203 -3.1419 1.00000
204 -3.1353 1.00000
205 -3.1274 1.00000
206 -3.1012 1.00000
207 -3.0888 1.00000
208 -3.0599 1.00000
209 -3.0578 1.00000
210 -3.0507 1.00000
211 -3.0335 1.00000
212 -3.0316 1.00000
213 -3.0278 1.00000
214 -3.0115 1.00000
215 -2.9864 1.00000
216 -2.9386 1.00000
217 -2.6564 1.00000
218 -2.6518 1.00000
219 -2.6503 1.00000
220 -2.6491 1.00000
221 -2.6465 1.00000
222 -2.6406 1.00000
223 -2.6071 1.00000
224 -2.5748 1.00000
225 -2.5727 1.00000
226 -2.5704 1.00000
227 -2.5672 1.00000
228 -2.5667 1.00000
229 -2.5631 1.00000
230 -2.5437 1.00000
231 -2.5399 1.00000
232 -2.5351 1.00000
233 -2.4663 1.00000
234 -2.4569 1.00000
235 -2.4317 1.00000
236 -2.3883 1.00000
237 -2.3840 1.00000
238 -2.3777 1.00000
239 -2.3764 1.00000
240 -2.3737 1.00000
241 -2.3642 1.00000
242 -2.2949 1.00000
243 -2.2786 1.00000
244 -2.2742 1.00000
245 -2.2698 1.00000
246 -2.2673 1.00000
247 -2.1741 1.00000
248 -2.0115 1.00000
249 -2.0038 1.00000
250 -2.0008 1.00000
251 -1.9823 1.00000
252 -1.9814 1.00000
253 -1.9798 1.00000
254 -1.9348 1.00000
255 -1.9199 1.00000
256 -1.9145 1.00000
257 -1.9033 1.00000
258 -1.8910 1.00000
259 -1.8870 1.00000
260 -1.8853 1.00000
261 -1.8841 1.00000
262 -1.8560 1.00000
263 -1.8543 1.00000
264 -1.8523 1.00000
265 -1.8501 1.00000
266 -1.8486 1.00000
267 -1.8436 1.00000
268 -1.7343 1.00000
269 -1.7066 1.00000
270 -1.6980 1.00000
271 -1.6968 1.00000
272 -1.6828 1.00000
273 -1.6662 1.00000
274 -1.6643 1.00000
275 -1.6233 1.00000
276 -1.6123 1.00000
277 -1.6073 1.00000
278 -1.6037 1.00000
279 -1.5851 1.00000
280 -1.5659 1.00000
281 -1.5610 1.00000
282 -1.5534 1.00000
283 -1.5498 1.00000
284 -1.5474 1.00000
285 -1.5453 1.00000
286 -1.5396 1.00000
287 -1.4880 1.00000
288 -1.4153 1.00000
289 -1.4149 1.00000
290 -1.4016 1.00000
291 -1.3992 1.00000
292 -1.3954 1.00000
293 -1.3935 1.00000
294 -1.3680 1.00000
295 -1.2995 1.00000
296 -1.2953 1.00000
297 -1.2831 1.00000
298 -1.1066 1.00000
299 -1.1013 1.00000
300 -1.0761 1.00000
301 -0.9062 1.00000
302 -0.8973 1.00000
303 -0.8763 1.00000
304 -0.8703 1.00000
305 -0.8677 1.00000
306 -0.8642 1.00000
307 -0.8213 1.00000
308 -0.8190 1.00000
309 -0.7880 1.00000
310 -0.6812 1.00000
311 -0.6747 1.00000
312 -0.6709 1.00000
313 -0.6655 1.00000
314 -0.6627 1.00000
315 -0.5979 1.00000
316 -0.5692 1.00000
317 -0.5598 1.00000
318 -0.4973 1.00002
319 -0.4730 1.00031
320 -0.4709 1.00038
321 -0.4635 1.00078
322 -0.3663 0.93864
323 -0.3561 0.83525
324 -0.3117 0.15894
325 -0.3087 0.12520
326 -0.2948 0.01327
327 -0.2934 0.00623
328 -0.2920 -0.00027
329 -0.2895 -0.01005
330 -0.2893 -0.01073
331 -0.2859 -0.02105
332 -0.2833 -0.02669
333 -0.2827 -0.02784
334 -0.2814 -0.02994
335 -0.2630 -0.03090
336 -0.2467 -0.01651
337 -0.2439 -0.01424
338 -0.2412 -0.01231
339 -0.0928 -0.00000
340 -0.0890 -0.00000
341 -0.0762 -0.00000
342 -0.0682 -0.00000
343 -0.0663 -0.00000
344 -0.0635 -0.00000
345 -0.0597 -0.00000
346 -0.0595 -0.00000
347 -0.0416 -0.00000
348 -0.0402 -0.00000
349 -0.0359 -0.00000
350 -0.0323 -0.00000
351 -0.0297 -0.00000
352 -0.0271 -0.00000
353 0.1062 -0.00000
354 0.2288 -0.00000
355 0.2312 -0.00000
356 0.2358 -0.00000
357 0.2565 -0.00000
358 0.2581 -0.00000
359 0.2683 -0.00000
360 0.3689 -0.00000
361 0.6030 -0.00000
362 0.6072 -0.00000
363 0.6599 -0.00000
364 1.7174 0.00000
365 1.7187 0.00000
366 1.7204 0.00000
367 1.7228 0.00000
368 1.7240 0.00000
369 1.7246 0.00000
370 1.9193 0.00000
371 2.0048 0.00000
372 2.0325 0.00000
373 2.0420 0.00000
374 2.0554 0.00000
375 2.0588 0.00000
376 2.0676 0.00000
377 2.0726 0.00000
378 2.1766 0.00000
379 2.2383 0.00000
380 2.2397 0.00000
381 2.2480 0.00000
382 2.2562 0.00000
383 2.2626 0.00000
384 2.2830 0.00000
385 2.3416 0.00000
386 2.3906 0.00000
387 2.4026 0.00000
388 2.4358 0.00000
389 2.7357 0.00000
390 2.7422 0.00000
391 2.7479 0.00000
392 3.3436 0.00000
393 3.3676 0.00000
394 3.3721 0.00000
395 3.3797 0.00000
396 3.3946 0.00000
397 3.4804 0.00000
398 4.0732 0.00000
399 4.1753 0.00000
400 4.2516 0.00000
401 4.3515 0.00000
402 4.3767 0.00000
403 4.4441 0.00000
404 4.6516 0.00000
405 5.1146 0.00000
406 5.1645 0.00000
407 5.1950 0.00000
408 5.2102 0.00000
409 5.2376 0.00000
410 5.2515 0.00000
411 5.2595 0.00000
412 5.3340 0.00000
413 5.4454 0.00000
414 5.6036 0.00000
415 5.6315 0.00000
416 5.7031 0.00000
417 5.7288 0.00000
418 5.7601 0.00000
419 5.7858 0.00000
420 5.9091 0.00000
421 5.9609 0.00000
422 6.0188 0.00000
423 6.0777 0.00000
424 6.1954 0.00000
425 6.2396 0.00000
426 6.2862 0.00000
427 6.3067 0.00000
428 6.3552 0.00000
429 6.3760 0.00000
430 6.5214 0.00000
431 6.7061 0.00000
432 6.7996 0.00000
433 6.8258 0.00000
434 6.8557 0.00000
435 6.8902 0.00000
436 6.9599 0.00000
437 7.0216 0.00000
438 7.0777 0.00000
439 7.2138 0.00000
440 7.2540 0.00000
441 7.3070 0.00000
442 7.3603 0.00000
443 7.4321 0.00000
444 7.4600 0.00000
445 7.5049 0.00000
446 7.5212 0.00000
447 7.5330 0.00000
448 8.6850 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1007 1.00000
2 -22.4099 1.00000
3 -21.6940 1.00000
4 -20.2449 1.00000
5 -10.4981 1.00000
6 -10.2175 1.00000
7 -9.7301 1.00000
8 -9.7130 1.00000
9 -9.0379 1.00000
10 -8.4302 1.00000
11 -8.4270 1.00000
12 -8.3666 1.00000
13 -7.7927 1.00000
14 -7.6980 1.00000
15 -7.5388 1.00000
16 -7.5362 1.00000
17 -7.4077 1.00000
18 -7.2399 1.00000
19 -7.2275 1.00000
20 -7.2014 1.00000
21 -7.1963 1.00000
22 -7.1952 1.00000
23 -7.0406 1.00000
24 -7.0200 1.00000
25 -6.9680 1.00000
26 -6.9380 1.00000
27 -6.8611 1.00000
28 -6.8573 1.00000
29 -6.8179 1.00000
30 -6.7967 1.00000
31 -6.7889 1.00000
32 -6.6954 1.00000
33 -6.6837 1.00000
34 -6.6515 1.00000
35 -6.5799 1.00000
36 -6.5748 1.00000
37 -6.5600 1.00000
38 -6.4712 1.00000
39 -6.4593 1.00000
40 -6.4554 1.00000
41 -6.4365 1.00000
42 -6.4315 1.00000
43 -6.3319 1.00000
44 -6.3264 1.00000
45 -6.3095 1.00000
46 -6.2743 1.00000
47 -6.2169 1.00000
48 -6.2147 1.00000
49 -6.1591 1.00000
50 -6.1520 1.00000
51 -6.1352 1.00000
52 -6.1219 1.00000
53 -6.1076 1.00000
54 -6.1036 1.00000
55 -6.0965 1.00000
56 -6.0716 1.00000
57 -6.0628 1.00000
58 -6.0583 1.00000
59 -6.0500 1.00000
60 -6.0461 1.00000
61 -6.0430 1.00000
62 -6.0411 1.00000
63 -6.0222 1.00000
64 -5.9986 1.00000
65 -5.9646 1.00000
66 -5.9576 1.00000
67 -5.8911 1.00000
68 -5.8859 1.00000
69 -5.8347 1.00000
70 -5.8226 1.00000
71 -5.7901 1.00000
72 -5.7573 1.00000
73 -5.7156 1.00000
74 -5.7080 1.00000
75 -5.7069 1.00000
76 -5.6571 1.00000
77 -5.6298 1.00000
78 -5.6226 1.00000
79 -5.5104 1.00000
80 -5.5072 1.00000
81 -5.4012 1.00000
82 -5.3946 1.00000
83 -5.3446 1.00000
84 -5.3378 1.00000
85 -5.3097 1.00000
86 -5.2879 1.00000
87 -5.2748 1.00000
88 -5.1853 1.00000
89 -5.1805 1.00000
90 -5.1675 1.00000
91 -5.1626 1.00000
92 -5.1272 1.00000
93 -5.1076 1.00000
94 -5.1025 1.00000
95 -5.0922 1.00000
96 -5.0551 1.00000
97 -5.0035 1.00000
98 -4.9919 1.00000
99 -4.9587 1.00000
100 -4.9311 1.00000
101 -4.9016 1.00000
102 -4.8883 1.00000
103 -4.8749 1.00000
104 -4.8520 1.00000
105 -4.8439 1.00000
106 -4.8272 1.00000
107 -4.8161 1.00000
108 -4.7807 1.00000
109 -4.7264 1.00000
110 -4.7168 1.00000
111 -4.6958 1.00000
112 -4.6740 1.00000
113 -4.6601 1.00000
114 -4.6450 1.00000
115 -4.6063 1.00000
116 -4.5933 1.00000
117 -4.5616 1.00000
118 -4.4691 1.00000
119 -4.4657 1.00000
120 -4.4400 1.00000
121 -4.4271 1.00000
122 -4.4164 1.00000
123 -4.3507 1.00000
124 -4.3448 1.00000
125 -4.2767 1.00000
126 -4.2613 1.00000
127 -4.2555 1.00000
128 -4.2548 1.00000
129 -4.2432 1.00000
130 -4.2304 1.00000
131 -4.1916 1.00000
132 -4.1583 1.00000
133 -4.1535 1.00000
134 -4.1510 1.00000
135 -4.1407 1.00000
136 -4.1289 1.00000
137 -4.0983 1.00000
138 -4.0946 1.00000
139 -4.0817 1.00000
140 -4.0605 1.00000
141 -4.0553 1.00000
142 -4.0267 1.00000
143 -4.0240 1.00000
144 -3.9936 1.00000
145 -3.9686 1.00000
146 -3.9470 1.00000
147 -3.8721 1.00000
148 -3.8597 1.00000
149 -3.8512 1.00000
150 -3.8463 1.00000
151 -3.8369 1.00000
152 -3.8343 1.00000
153 -3.8120 1.00000
154 -3.7724 1.00000
155 -3.7657 1.00000
156 -3.7404 1.00000
157 -3.7212 1.00000
158 -3.7157 1.00000
159 -3.7014 1.00000
160 -3.6939 1.00000
161 -3.6577 1.00000
162 -3.6522 1.00000
163 -3.6482 1.00000
164 -3.6360 1.00000
165 -3.6325 1.00000
166 -3.6205 1.00000
167 -3.5959 1.00000
168 -3.5885 1.00000
169 -3.5852 1.00000
170 -3.5378 1.00000
171 -3.5311 1.00000
172 -3.5140 1.00000
173 -3.5016 1.00000
174 -3.4959 1.00000
175 -3.4872 1.00000
176 -3.4661 1.00000
177 -3.4606 1.00000
178 -3.4511 1.00000
179 -3.4448 1.00000
180 -3.4396 1.00000
181 -3.3865 1.00000
182 -3.3745 1.00000
183 -3.3519 1.00000
184 -3.3412 1.00000
185 -3.3304 1.00000
186 -3.3223 1.00000
187 -3.3133 1.00000
188 -3.3075 1.00000
189 -3.2960 1.00000
190 -3.2936 1.00000
191 -3.2853 1.00000
192 -3.2763 1.00000
193 -3.2595 1.00000
194 -3.2578 1.00000
195 -3.2430 1.00000
196 -3.2295 1.00000
197 -3.2009 1.00000
198 -3.1829 1.00000
199 -3.1086 1.00000
200 -3.0991 1.00000
201 -3.0803 1.00000
202 -3.0616 1.00000
203 -3.0037 1.00000
204 -2.9958 1.00000
205 -2.9852 1.00000
206 -2.9796 1.00000
207 -2.9700 1.00000
208 -2.9554 1.00000
209 -2.8838 1.00000
210 -2.8654 1.00000
211 -2.8630 1.00000
212 -2.8564 1.00000
213 -2.8493 1.00000
214 -2.7122 1.00000
215 -2.7034 1.00000
216 -2.6979 1.00000
217 -2.6901 1.00000
218 -2.6724 1.00000
219 -2.6534 1.00000
220 -2.6074 1.00000
221 -2.5401 1.00000
222 -2.5313 1.00000
223 -2.5266 1.00000
224 -2.5222 1.00000
225 -2.5157 1.00000
226 -2.5116 1.00000
227 -2.5077 1.00000
228 -2.5022 1.00000
229 -2.5013 1.00000
230 -2.4947 1.00000
231 -2.4866 1.00000
232 -2.4630 1.00000
233 -2.4337 1.00000
234 -2.4267 1.00000
235 -2.4147 1.00000
236 -2.4078 1.00000
237 -2.3279 1.00000
238 -2.3211 1.00000
239 -2.3119 1.00000
240 -2.3031 1.00000
241 -2.2688 1.00000
242 -2.2453 1.00000
243 -2.2406 1.00000
244 -2.1830 1.00000
245 -2.1354 1.00000
246 -2.1138 1.00000
247 -2.1106 1.00000
248 -2.0740 1.00000
249 -2.0593 1.00000
250 -2.0407 1.00000
251 -2.0355 1.00000
252 -1.9462 1.00000
253 -1.9381 1.00000
254 -1.9294 1.00000
255 -1.9169 1.00000
256 -1.8606 1.00000
257 -1.8533 1.00000
258 -1.7945 1.00000
259 -1.7391 1.00000
260 -1.7349 1.00000
261 -1.7276 1.00000
262 -1.7185 1.00000
263 -1.7080 1.00000
264 -1.6986 1.00000
265 -1.6862 1.00000
266 -1.6603 1.00000
267 -1.6153 1.00000
268 -1.5632 1.00000
269 -1.5500 1.00000
270 -1.5415 1.00000
271 -1.5390 1.00000
272 -1.5253 1.00000
273 -1.5220 1.00000
274 -1.4785 1.00000
275 -1.4707 1.00000
276 -1.4526 1.00000
277 -1.4450 1.00000
278 -1.4409 1.00000
279 -1.4361 1.00000
280 -1.4324 1.00000
281 -1.4118 1.00000
282 -1.4014 1.00000
283 -1.3919 1.00000
284 -1.3724 1.00000
285 -1.3480 1.00000
286 -1.3350 1.00000
287 -1.3215 1.00000
288 -1.2833 1.00000
289 -1.2676 1.00000
290 -1.2504 1.00000
291 -1.2461 1.00000
292 -1.1937 1.00000
293 -1.1863 1.00000
294 -1.1812 1.00000
295 -1.1801 1.00000
296 -1.1553 1.00000
297 -1.1230 1.00000
298 -1.0235 1.00000
299 -1.0095 1.00000
300 -0.9875 1.00000
301 -0.9731 1.00000
302 -0.9609 1.00000
303 -0.9549 1.00000
304 -0.9357 1.00000
305 -0.9103 1.00000
306 -0.8898 1.00000
307 -0.8508 1.00000
308 -0.8457 1.00000
309 -0.8249 1.00000
310 -0.7826 1.00000
311 -0.7726 1.00000
312 -0.7706 1.00000
313 -0.7480 1.00000
314 -0.7208 1.00000
315 -0.7026 1.00000
316 -0.6999 1.00000
317 -0.6558 1.00000
318 -0.6502 1.00000
319 -0.6421 1.00000
320 -0.6365 1.00000
321 -0.5912 1.00000
322 -0.5859 1.00000
323 -0.5535 1.00000
324 -0.5424 1.00000
325 -0.5242 1.00000
326 -0.5193 1.00000
327 -0.5157 1.00000
328 -0.5109 1.00000
329 -0.5024 1.00001
330 -0.4745 1.00026
331 -0.4704 1.00040
332 -0.4631 1.00081
333 -0.4609 1.00099
334 -0.4427 1.00443
335 -0.4394 1.00561
336 -0.3911 1.03419
337 -0.3545 0.81436
338 -0.3312 0.45039
339 -0.3222 0.30410
340 -0.3098 0.13716
341 -0.2701 -0.03502
342 -0.2656 -0.03277
343 -0.2594 -0.02786
344 -0.2584 -0.02694
345 -0.2486 -0.01808
346 -0.2452 -0.01524
347 -0.2277 -0.00515
348 -0.2267 -0.00480
349 -0.1018 -0.00000
350 -0.0759 -0.00000
351 -0.0677 -0.00000
352 -0.0291 -0.00000
353 -0.0199 -0.00000
354 -0.0044 -0.00000
355 0.0023 -0.00000
356 0.0096 -0.00000
357 0.2060 -0.00000
358 0.3149 -0.00000
359 0.3318 -0.00000
360 0.3346 -0.00000
361 0.4440 -0.00000
362 0.4915 -0.00000
363 0.5046 -0.00000
364 0.5134 -0.00000
365 0.6145 -0.00000
366 1.1532 0.00000
367 1.2618 0.00000
368 1.2697 0.00000
369 1.3426 0.00000
370 1.4551 0.00000
371 1.5488 0.00000
372 1.5980 0.00000
373 1.6371 0.00000
374 1.6393 0.00000
375 1.7351 0.00000
376 1.8415 0.00000
377 1.9583 0.00000
378 1.9710 0.00000
379 2.1372 0.00000
380 2.1470 0.00000
381 2.2346 0.00000
382 2.6263 0.00000
383 2.6462 0.00000
384 2.6637 0.00000
385 2.6974 0.00000
386 2.8479 0.00000
387 2.9738 0.00000
388 3.1816 0.00000
389 3.1833 0.00000
390 3.2224 0.00000
391 3.2461 0.00000
392 3.6534 0.00000
393 3.6926 0.00000
394 3.7783 0.00000
395 3.8450 0.00000
396 3.9178 0.00000
397 3.9620 0.00000
398 3.9896 0.00000
399 4.1058 0.00000
400 4.1264 0.00000
401 4.5732 0.00000
402 4.8935 0.00000
403 4.9160 0.00000
404 4.9381 0.00000
405 5.0824 0.00000
406 5.1243 0.00000
407 5.1582 0.00000
408 5.2413 0.00000
409 5.2996 0.00000
410 5.3266 0.00000
411 5.3464 0.00000
412 5.4181 0.00000
413 5.5885 0.00000
414 5.6250 0.00000
415 5.6634 0.00000
416 5.7376 0.00000
417 5.8013 0.00000
418 5.8113 0.00000
419 5.8369 0.00000
420 5.8513 0.00000
421 5.8557 0.00000
422 5.8670 0.00000
423 5.9125 0.00000
424 5.9511 0.00000
425 5.9893 0.00000
426 6.0769 0.00000
427 6.1913 0.00000
428 6.2362 0.00000
429 6.3834 0.00000
430 6.4229 0.00000
431 6.4533 0.00000
432 6.5445 0.00000
433 6.5922 0.00000
434 6.6070 0.00000
435 6.6243 0.00000
436 6.6570 0.00000
437 6.6656 0.00000
438 6.6981 0.00000
439 6.7542 0.00000
440 6.7902 0.00000
441 6.8037 0.00000
442 6.8901 0.00000
443 6.9718 0.00000
444 7.0678 0.00000
445 7.1310 0.00000
446 7.1771 0.00000
447 7.3405 0.00000
448 7.4311 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1008 1.00000
2 -22.4099 1.00000
3 -21.6940 1.00000
4 -20.2449 1.00000
5 -10.4982 1.00000
6 -10.2174 1.00000
7 -9.7283 1.00000
8 -9.7147 1.00000
9 -9.0382 1.00000
10 -8.4305 1.00000
11 -8.4263 1.00000
12 -8.3666 1.00000
13 -7.7895 1.00000
14 -7.7030 1.00000
15 -7.5382 1.00000
16 -7.5357 1.00000
17 -7.4099 1.00000
18 -7.2394 1.00000
19 -7.2267 1.00000
20 -7.2025 1.00000
21 -7.1970 1.00000
22 -7.1943 1.00000
23 -7.0374 1.00000
24 -7.0194 1.00000
25 -6.9684 1.00000
26 -6.9387 1.00000
27 -6.8615 1.00000
28 -6.8569 1.00000
29 -6.8175 1.00000
30 -6.7963 1.00000
31 -6.7885 1.00000
32 -6.6959 1.00000
33 -6.6847 1.00000
34 -6.6523 1.00000
35 -6.5803 1.00000
36 -6.5746 1.00000
37 -6.5627 1.00000
38 -6.4719 1.00000
39 -6.4594 1.00000
40 -6.4551 1.00000
41 -6.4372 1.00000
42 -6.4305 1.00000
43 -6.3339 1.00000
44 -6.3259 1.00000
45 -6.3096 1.00000
46 -6.2739 1.00000
47 -6.2157 1.00000
48 -6.2120 1.00000
49 -6.1576 1.00000
50 -6.1501 1.00000
51 -6.1354 1.00000
52 -6.1217 1.00000
53 -6.1075 1.00000
54 -6.1037 1.00000
55 -6.0968 1.00000
56 -6.0735 1.00000
57 -6.0625 1.00000
58 -6.0565 1.00000
59 -6.0503 1.00000
60 -6.0448 1.00000
61 -6.0424 1.00000
62 -6.0391 1.00000
63 -6.0207 1.00000
64 -5.9994 1.00000
65 -5.9634 1.00000
66 -5.9607 1.00000
67 -5.8915 1.00000
68 -5.8863 1.00000
69 -5.8372 1.00000
70 -5.8224 1.00000
71 -5.7896 1.00000
72 -5.7571 1.00000
73 -5.7153 1.00000
74 -5.7077 1.00000
75 -5.7047 1.00000
76 -5.6556 1.00000
77 -5.6315 1.00000
78 -5.6236 1.00000
79 -5.5115 1.00000
80 -5.5076 1.00000
81 -5.3995 1.00000
82 -5.3964 1.00000
83 -5.3419 1.00000
84 -5.3377 1.00000
85 -5.3038 1.00000
86 -5.2882 1.00000
87 -5.2825 1.00000
88 -5.1858 1.00000
89 -5.1808 1.00000
90 -5.1684 1.00000
91 -5.1620 1.00000
92 -5.1176 1.00000
93 -5.1086 1.00000
94 -5.0936 1.00000
95 -5.0916 1.00000
96 -5.0764 1.00000
97 -4.9978 1.00000
98 -4.9907 1.00000
99 -4.9506 1.00000
100 -4.9316 1.00000
101 -4.9208 1.00000
102 -4.8910 1.00000
103 -4.8699 1.00000
104 -4.8497 1.00000
105 -4.8466 1.00000
106 -4.8321 1.00000
107 -4.8172 1.00000
108 -4.7583 1.00000
109 -4.7224 1.00000
110 -4.7186 1.00000
111 -4.6959 1.00000
112 -4.6832 1.00000
113 -4.6646 1.00000
114 -4.6423 1.00000
115 -4.6083 1.00000
116 -4.5973 1.00000
117 -4.5642 1.00000
118 -4.4696 1.00000
119 -4.4654 1.00000
120 -4.4525 1.00000
121 -4.4273 1.00000
122 -4.4118 1.00000
123 -4.3500 1.00000
124 -4.3362 1.00000
125 -4.2746 1.00000
126 -4.2637 1.00000
127 -4.2544 1.00000
128 -4.2466 1.00000
129 -4.2327 1.00000
130 -4.2249 1.00000
131 -4.2053 1.00000
132 -4.1570 1.00000
133 -4.1537 1.00000
134 -4.1486 1.00000
135 -4.1476 1.00000
136 -4.1279 1.00000
137 -4.0970 1.00000
138 -4.0922 1.00000
139 -4.0808 1.00000
140 -4.0666 1.00000
141 -4.0500 1.00000
142 -4.0293 1.00000
143 -4.0197 1.00000
144 -3.9831 1.00000
145 -3.9661 1.00000
146 -3.9569 1.00000
147 -3.8701 1.00000
148 -3.8604 1.00000
149 -3.8491 1.00000
150 -3.8459 1.00000
151 -3.8373 1.00000
152 -3.8353 1.00000
153 -3.8099 1.00000
154 -3.7705 1.00000
155 -3.7660 1.00000
156 -3.7414 1.00000
157 -3.7221 1.00000
158 -3.7172 1.00000
159 -3.7018 1.00000
160 -3.6941 1.00000
161 -3.6616 1.00000
162 -3.6539 1.00000
163 -3.6491 1.00000
164 -3.6389 1.00000
165 -3.6317 1.00000
166 -3.6221 1.00000
167 -3.6009 1.00000
168 -3.5934 1.00000
169 -3.5881 1.00000
170 -3.5381 1.00000
171 -3.5322 1.00000
172 -3.5104 1.00000
173 -3.5049 1.00000
174 -3.4964 1.00000
175 -3.4912 1.00000
176 -3.4687 1.00000
177 -3.4670 1.00000
178 -3.4525 1.00000
179 -3.4478 1.00000
180 -3.4405 1.00000
181 -3.3849 1.00000
182 -3.3733 1.00000
183 -3.3525 1.00000
184 -3.3382 1.00000
185 -3.3344 1.00000
186 -3.3222 1.00000
187 -3.3117 1.00000
188 -3.3074 1.00000
189 -3.2950 1.00000
190 -3.2878 1.00000
191 -3.2820 1.00000
192 -3.2703 1.00000
193 -3.2608 1.00000
194 -3.2545 1.00000
195 -3.2444 1.00000
196 -3.2331 1.00000
197 -3.1981 1.00000
198 -3.1825 1.00000
199 -3.1074 1.00000
200 -3.0939 1.00000
201 -3.0787 1.00000
202 -3.0732 1.00000
203 -3.0059 1.00000
204 -2.9939 1.00000
205 -2.9894 1.00000
206 -2.9783 1.00000
207 -2.9725 1.00000
208 -2.9459 1.00000
209 -2.8836 1.00000
210 -2.8656 1.00000
211 -2.8602 1.00000
212 -2.8538 1.00000
213 -2.8452 1.00000
214 -2.7127 1.00000
215 -2.7053 1.00000
216 -2.6978 1.00000
217 -2.6919 1.00000
218 -2.6804 1.00000
219 -2.6516 1.00000
220 -2.6075 1.00000
221 -2.5408 1.00000
222 -2.5321 1.00000
223 -2.5286 1.00000
224 -2.5226 1.00000
225 -2.5147 1.00000
226 -2.5107 1.00000
227 -2.5075 1.00000
228 -2.5058 1.00000
229 -2.5032 1.00000
230 -2.5004 1.00000
231 -2.4790 1.00000
232 -2.4644 1.00000
233 -2.4362 1.00000
234 -2.4242 1.00000
235 -2.4151 1.00000
236 -2.4058 1.00000
237 -2.3229 1.00000
238 -2.3182 1.00000
239 -2.3143 1.00000
240 -2.3124 1.00000
241 -2.2637 1.00000
242 -2.2447 1.00000
243 -2.2310 1.00000
244 -2.1782 1.00000
245 -2.1365 1.00000
246 -2.1174 1.00000
247 -2.1128 1.00000
248 -2.0700 1.00000
249 -2.0598 1.00000
250 -2.0393 1.00000
251 -2.0350 1.00000
252 -1.9434 1.00000
253 -1.9373 1.00000
254 -1.9365 1.00000
255 -1.9170 1.00000
256 -1.8579 1.00000
257 -1.8536 1.00000
258 -1.7932 1.00000
259 -1.7454 1.00000
260 -1.7339 1.00000
261 -1.7253 1.00000
262 -1.7206 1.00000
263 -1.7063 1.00000
264 -1.6982 1.00000
265 -1.6820 1.00000
266 -1.6610 1.00000
267 -1.6180 1.00000
268 -1.5655 1.00000
269 -1.5477 1.00000
270 -1.5419 1.00000
271 -1.5368 1.00000
272 -1.5257 1.00000
273 -1.5224 1.00000
274 -1.4777 1.00000
275 -1.4697 1.00000
276 -1.4560 1.00000
277 -1.4479 1.00000
278 -1.4422 1.00000
279 -1.4350 1.00000
280 -1.4300 1.00000
281 -1.4121 1.00000
282 -1.4021 1.00000
283 -1.3949 1.00000
284 -1.3709 1.00000
285 -1.3488 1.00000
286 -1.3334 1.00000
287 -1.3240 1.00000
288 -1.2850 1.00000
289 -1.2629 1.00000
290 -1.2506 1.00000
291 -1.2456 1.00000
292 -1.1913 1.00000
293 -1.1871 1.00000
294 -1.1809 1.00000
295 -1.1798 1.00000
296 -1.1554 1.00000
297 -1.1247 1.00000
298 -1.0229 1.00000
299 -1.0099 1.00000
300 -0.9838 1.00000
301 -0.9740 1.00000
302 -0.9592 1.00000
303 -0.9562 1.00000
304 -0.9373 1.00000
305 -0.9119 1.00000
306 -0.8879 1.00000
307 -0.8553 1.00000
308 -0.8469 1.00000
309 -0.8242 1.00000
310 -0.7836 1.00000
311 -0.7717 1.00000
312 -0.7705 1.00000
313 -0.7471 1.00000
314 -0.7213 1.00000
315 -0.7035 1.00000
316 -0.6978 1.00000
317 -0.6545 1.00000
318 -0.6507 1.00000
319 -0.6420 1.00000
320 -0.6387 1.00000
321 -0.5919 1.00000
322 -0.5850 1.00000
323 -0.5529 1.00000
324 -0.5460 1.00000
325 -0.5241 1.00000
326 -0.5198 1.00000
327 -0.5144 1.00000
328 -0.5121 1.00000
329 -0.5026 1.00001
330 -0.4725 1.00032
331 -0.4694 1.00044
332 -0.4643 1.00072
333 -0.4609 1.00099
334 -0.4414 1.00485
335 -0.4362 1.00696
336 -0.3899 1.03336
337 -0.3519 0.78040
338 -0.3290 0.41288
339 -0.3204 0.27734
340 -0.3078 0.11512
341 -0.2693 -0.03472
342 -0.2648 -0.03222
343 -0.2587 -0.02722
344 -0.2562 -0.02494
345 -0.2494 -0.01878
346 -0.2441 -0.01440
347 -0.2285 -0.00548
348 -0.2257 -0.00448
349 -0.1012 -0.00000
350 -0.0759 -0.00000
351 -0.0683 -0.00000
352 -0.0317 -0.00000
353 -0.0222 -0.00000
354 -0.0062 -0.00000
355 0.0020 -0.00000
356 0.0089 -0.00000
357 0.2093 -0.00000
358 0.3157 -0.00000
359 0.3312 -0.00000
360 0.3349 -0.00000
361 0.4421 -0.00000
362 0.4923 -0.00000
363 0.5036 -0.00000
364 0.5161 -0.00000
365 0.6156 -0.00000
366 1.1503 0.00000
367 1.2620 0.00000
368 1.2700 0.00000
369 1.3479 0.00000
370 1.4503 0.00000
371 1.5467 0.00000
372 1.5940 0.00000
373 1.6371 0.00000
374 1.6389 0.00000
375 1.7325 0.00000
376 1.8490 0.00000
377 1.9588 0.00000
378 1.9673 0.00000
379 2.1386 0.00000
380 2.1437 0.00000
381 2.2325 0.00000
382 2.6277 0.00000
383 2.6489 0.00000
384 2.6543 0.00000
385 2.7042 0.00000
386 2.8543 0.00000
387 2.9529 0.00000
388 3.1822 0.00000
389 3.1836 0.00000
390 3.2209 0.00000
391 3.2492 0.00000
392 3.6467 0.00000
393 3.6924 0.00000
394 3.8072 0.00000
395 3.8428 0.00000
396 3.9028 0.00000
397 3.9608 0.00000
398 4.0058 0.00000
399 4.1083 0.00000
400 4.1225 0.00000
401 4.5369 0.00000
402 4.9106 0.00000
403 4.9157 0.00000
404 4.9737 0.00000
405 5.0620 0.00000
406 5.1096 0.00000
407 5.1237 0.00000
408 5.2695 0.00000
409 5.3100 0.00000
410 5.3258 0.00000
411 5.3866 0.00000
412 5.4229 0.00000
413 5.5894 0.00000
414 5.6138 0.00000
415 5.6718 0.00000
416 5.7264 0.00000
417 5.7962 0.00000
418 5.8293 0.00000
419 5.8462 0.00000
420 5.8498 0.00000
421 5.8593 0.00000
422 5.8752 0.00000
423 5.9158 0.00000
424 5.9653 0.00000
425 5.9932 0.00000
426 6.0473 0.00000
427 6.1764 0.00000
428 6.2506 0.00000
429 6.3386 0.00000
430 6.3945 0.00000
431 6.4644 0.00000
432 6.4843 0.00000
433 6.5816 0.00000
434 6.6253 0.00000
435 6.6425 0.00000
436 6.6487 0.00000
437 6.6772 0.00000
438 6.7096 0.00000
439 6.7440 0.00000
440 6.7740 0.00000
441 6.8232 0.00000
442 6.8340 0.00000
443 7.0049 0.00000
444 7.0635 0.00000
445 7.1098 0.00000
446 7.1541 0.00000
447 7.2986 0.00000
448 7.3324 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1008 1.00000
2 -22.4099 1.00000
3 -21.6940 1.00000
4 -20.2449 1.00000
5 -10.4983 1.00000
6 -10.2175 1.00000
7 -9.7287 1.00000
8 -9.7145 1.00000
9 -9.0387 1.00000
10 -8.4283 1.00000
11 -8.4266 1.00000
12 -8.3671 1.00000
13 -7.7954 1.00000
14 -7.6953 1.00000
15 -7.5386 1.00000
16 -7.5342 1.00000
17 -7.4110 1.00000
18 -7.2406 1.00000
19 -7.2275 1.00000
20 -7.2018 1.00000
21 -7.2004 1.00000
22 -7.1940 1.00000
23 -7.0458 1.00000
24 -7.0166 1.00000
25 -6.9673 1.00000
26 -6.9371 1.00000
27 -6.8599 1.00000
28 -6.8587 1.00000
29 -6.8183 1.00000
30 -6.7947 1.00000
31 -6.7854 1.00000
32 -6.6966 1.00000
33 -6.6864 1.00000
34 -6.6514 1.00000
35 -6.5778 1.00000
36 -6.5752 1.00000
37 -6.5616 1.00000
38 -6.4678 1.00000
39 -6.4596 1.00000
40 -6.4580 1.00000
41 -6.4380 1.00000
42 -6.4351 1.00000
43 -6.3310 1.00000
44 -6.3290 1.00000
45 -6.3092 1.00000
46 -6.2733 1.00000
47 -6.2168 1.00000
48 -6.2129 1.00000
49 -6.1512 1.00000
50 -6.1474 1.00000
51 -6.1359 1.00000
52 -6.1195 1.00000
53 -6.1072 1.00000
54 -6.1037 1.00000
55 -6.0939 1.00000
56 -6.0738 1.00000
57 -6.0664 1.00000
58 -6.0561 1.00000
59 -6.0505 1.00000
60 -6.0443 1.00000
61 -6.0423 1.00000
62 -6.0400 1.00000
63 -6.0212 1.00000
64 -5.9964 1.00000
65 -5.9655 1.00000
66 -5.9563 1.00000
67 -5.8920 1.00000
68 -5.8854 1.00000
69 -5.8388 1.00000
70 -5.8249 1.00000
71 -5.7901 1.00000
72 -5.7539 1.00000
73 -5.7140 1.00000
74 -5.7079 1.00000
75 -5.7047 1.00000
76 -5.6549 1.00000
77 -5.6332 1.00000
78 -5.6253 1.00000
79 -5.5079 1.00000
80 -5.5060 1.00000
81 -5.3999 1.00000
82 -5.3946 1.00000
83 -5.3538 1.00000
84 -5.3416 1.00000
85 -5.3060 1.00000
86 -5.2888 1.00000
87 -5.2746 1.00000
88 -5.1912 1.00000
89 -5.1804 1.00000
90 -5.1709 1.00000
91 -5.1664 1.00000
92 -5.1223 1.00000
93 -5.1117 1.00000
94 -5.0989 1.00000
95 -5.0901 1.00000
96 -5.0547 1.00000
97 -5.0107 1.00000
98 -4.9953 1.00000
99 -4.9565 1.00000
100 -4.9338 1.00000
101 -4.8898 1.00000
102 -4.8781 1.00000
103 -4.8709 1.00000
104 -4.8487 1.00000
105 -4.8438 1.00000
106 -4.8258 1.00000
107 -4.8179 1.00000
108 -4.7825 1.00000
109 -4.7253 1.00000
110 -4.7167 1.00000
111 -4.6974 1.00000
112 -4.6929 1.00000
113 -4.6648 1.00000
114 -4.6420 1.00000
115 -4.6086 1.00000
116 -4.5896 1.00000
117 -4.5541 1.00000
118 -4.4730 1.00000
119 -4.4682 1.00000
120 -4.4623 1.00000
121 -4.4254 1.00000
122 -4.4136 1.00000
123 -4.3455 1.00000
124 -4.3303 1.00000
125 -4.2719 1.00000
126 -4.2605 1.00000
127 -4.2518 1.00000
128 -4.2486 1.00000
129 -4.2321 1.00000
130 -4.2218 1.00000
131 -4.2048 1.00000
132 -4.1547 1.00000
133 -4.1529 1.00000
134 -4.1427 1.00000
135 -4.1406 1.00000
136 -4.1324 1.00000
137 -4.0930 1.00000
138 -4.0881 1.00000
139 -4.0822 1.00000
140 -4.0700 1.00000
141 -4.0552 1.00000
142 -4.0333 1.00000
143 -4.0276 1.00000
144 -3.9941 1.00000
145 -3.9728 1.00000
146 -3.9546 1.00000
147 -3.8698 1.00000
148 -3.8567 1.00000
149 -3.8500 1.00000
150 -3.8447 1.00000
151 -3.8363 1.00000
152 -3.8322 1.00000
153 -3.8101 1.00000
154 -3.7650 1.00000
155 -3.7614 1.00000
156 -3.7419 1.00000
157 -3.7265 1.00000
158 -3.7225 1.00000
159 -3.7009 1.00000
160 -3.6914 1.00000
161 -3.6667 1.00000
162 -3.6563 1.00000
163 -3.6513 1.00000
164 -3.6419 1.00000
165 -3.6344 1.00000
166 -3.6253 1.00000
167 -3.6097 1.00000
168 -3.5981 1.00000
169 -3.5881 1.00000
170 -3.5420 1.00000
171 -3.5358 1.00000
172 -3.5139 1.00000
173 -3.5074 1.00000
174 -3.4955 1.00000
175 -3.4889 1.00000
176 -3.4742 1.00000
177 -3.4692 1.00000
178 -3.4556 1.00000
179 -3.4490 1.00000
180 -3.4403 1.00000
181 -3.3843 1.00000
182 -3.3759 1.00000
183 -3.3541 1.00000
184 -3.3340 1.00000
185 -3.3284 1.00000
186 -3.3216 1.00000
187 -3.3119 1.00000
188 -3.2990 1.00000
189 -3.2938 1.00000
190 -3.2905 1.00000
191 -3.2718 1.00000
192 -3.2626 1.00000
193 -3.2554 1.00000
194 -3.2538 1.00000
195 -3.2423 1.00000
196 -3.2316 1.00000
197 -3.2058 1.00000
198 -3.1820 1.00000
199 -3.1082 1.00000
200 -3.0836 1.00000
201 -3.0798 1.00000
202 -3.0686 1.00000
203 -3.0045 1.00000
204 -2.9972 1.00000
205 -2.9913 1.00000
206 -2.9759 1.00000
207 -2.9684 1.00000
208 -2.9549 1.00000
209 -2.8858 1.00000
210 -2.8672 1.00000
211 -2.8651 1.00000
212 -2.8589 1.00000
213 -2.8435 1.00000
214 -2.7111 1.00000
215 -2.7063 1.00000
216 -2.6975 1.00000
217 -2.6920 1.00000
218 -2.6863 1.00000
219 -2.6402 1.00000
220 -2.6081 1.00000
221 -2.5474 1.00000
222 -2.5336 1.00000
223 -2.5229 1.00000
224 -2.5209 1.00000
225 -2.5140 1.00000
226 -2.5103 1.00000
227 -2.5076 1.00000
228 -2.5056 1.00000
229 -2.5014 1.00000
230 -2.4993 1.00000
231 -2.4755 1.00000
232 -2.4653 1.00000
233 -2.4320 1.00000
234 -2.4227 1.00000
235 -2.4136 1.00000
236 -2.4040 1.00000
237 -2.3271 1.00000
238 -2.3206 1.00000
239 -2.3143 1.00000
240 -2.3107 1.00000
241 -2.2644 1.00000
242 -2.2401 1.00000
243 -2.2323 1.00000
244 -2.1795 1.00000
245 -2.1384 1.00000
246 -2.1177 1.00000
247 -2.1098 1.00000
248 -2.0612 1.00000
249 -2.0583 1.00000
250 -2.0467 1.00000
251 -2.0334 1.00000
252 -1.9429 1.00000
253 -1.9416 1.00000
254 -1.9320 1.00000
255 -1.9173 1.00000
256 -1.8573 1.00000
257 -1.8513 1.00000
258 -1.7877 1.00000
259 -1.7478 1.00000
260 -1.7388 1.00000
261 -1.7333 1.00000
262 -1.7164 1.00000
263 -1.7112 1.00000
264 -1.6968 1.00000
265 -1.6878 1.00000
266 -1.6611 1.00000
267 -1.6090 1.00000
268 -1.5575 1.00000
269 -1.5517 1.00000
270 -1.5415 1.00000
271 -1.5380 1.00000
272 -1.5320 1.00000
273 -1.5301 1.00000
274 -1.4746 1.00000
275 -1.4702 1.00000
276 -1.4539 1.00000
277 -1.4434 1.00000
278 -1.4391 1.00000
279 -1.4359 1.00000
280 -1.4300 1.00000
281 -1.4096 1.00000
282 -1.4031 1.00000
283 -1.3948 1.00000
284 -1.3700 1.00000
285 -1.3480 1.00000
286 -1.3338 1.00000
287 -1.3238 1.00000
288 -1.2865 1.00000
289 -1.2681 1.00000
290 -1.2495 1.00000
291 -1.2473 1.00000
292 -1.1907 1.00000
293 -1.1861 1.00000
294 -1.1808 1.00000
295 -1.1777 1.00000
296 -1.1556 1.00000
297 -1.1235 1.00000
298 -1.0223 1.00000
299 -1.0108 1.00000
300 -0.9907 1.00000
301 -0.9726 1.00000
302 -0.9592 1.00000
303 -0.9565 1.00000
304 -0.9294 1.00000
305 -0.9111 1.00000
306 -0.8904 1.00000
307 -0.8556 1.00000
308 -0.8445 1.00000
309 -0.8241 1.00000
310 -0.7835 1.00000
311 -0.7711 1.00000
312 -0.7702 1.00000
313 -0.7481 1.00000
314 -0.7221 1.00000
315 -0.7036 1.00000
316 -0.7007 1.00000
317 -0.6526 1.00000
318 -0.6491 1.00000
319 -0.6451 1.00000
320 -0.6401 1.00000
321 -0.5921 1.00000
322 -0.5857 1.00000
323 -0.5539 1.00000
324 -0.5446 1.00000
325 -0.5287 1.00000
326 -0.5209 1.00000
327 -0.5170 1.00000
328 -0.5111 1.00000
329 -0.5007 1.00001
330 -0.4724 1.00033
331 -0.4674 1.00054
332 -0.4627 1.00084
333 -0.4609 1.00099
334 -0.4405 1.00517
335 -0.4361 1.00705
336 -0.3919 1.03463
337 -0.3478 0.72239
338 -0.3266 0.37408
339 -0.3153 0.20477
340 -0.3099 0.13865
341 -0.2675 -0.03391
342 -0.2602 -0.02860
343 -0.2570 -0.02570
344 -0.2543 -0.02325
345 -0.2468 -0.01658
346 -0.2404 -0.01171
347 -0.2284 -0.00542
348 -0.2251 -0.00429
349 -0.0982 -0.00000
350 -0.0760 -0.00000
351 -0.0615 -0.00000
352 -0.0390 -0.00000
353 -0.0253 -0.00000
354 -0.0108 -0.00000
355 0.0016 -0.00000
356 0.0038 -0.00000
357 0.2078 -0.00000
358 0.3209 -0.00000
359 0.3321 -0.00000
360 0.3346 -0.00000
361 0.4375 -0.00000
362 0.4871 -0.00000
363 0.5042 -0.00000
364 0.5147 -0.00000
365 0.6147 -0.00000
366 1.1521 0.00000
367 1.2665 0.00000
368 1.2698 0.00000
369 1.3387 0.00000
370 1.4467 0.00000
371 1.5430 0.00000
372 1.6025 0.00000
373 1.6362 0.00000
374 1.6387 0.00000
375 1.7290 0.00000
376 1.8576 0.00000
377 1.9575 0.00000
378 1.9630 0.00000
379 2.1354 0.00000
380 2.1441 0.00000
381 2.2317 0.00000
382 2.6283 0.00000
383 2.6442 0.00000
384 2.6638 0.00000
385 2.6961 0.00000
386 2.8358 0.00000
387 2.9752 0.00000
388 3.1827 0.00000
389 3.1853 0.00000
390 3.2173 0.00000
391 3.2480 0.00000
392 3.6472 0.00000
393 3.7069 0.00000
394 3.7766 0.00000
395 3.8291 0.00000
396 3.9257 0.00000
397 3.9594 0.00000
398 3.9889 0.00000
399 4.1028 0.00000
400 4.1364 0.00000
401 4.5615 0.00000
402 4.8980 0.00000
403 4.9179 0.00000
404 4.9500 0.00000
405 5.0799 0.00000
406 5.1215 0.00000
407 5.1710 0.00000
408 5.2567 0.00000
409 5.3059 0.00000
410 5.3378 0.00000
411 5.3623 0.00000
412 5.4272 0.00000
413 5.5881 0.00000
414 5.6207 0.00000
415 5.6546 0.00000
416 5.7076 0.00000
417 5.7838 0.00000
418 5.8189 0.00000
419 5.8436 0.00000
420 5.8522 0.00000
421 5.8586 0.00000
422 5.8740 0.00000
423 5.8949 0.00000
424 5.9359 0.00000
425 5.9833 0.00000
426 6.0457 0.00000
427 6.1718 0.00000
428 6.2741 0.00000
429 6.3336 0.00000
430 6.3895 0.00000
431 6.4651 0.00000
432 6.5461 0.00000
433 6.5854 0.00000
434 6.5999 0.00000
435 6.6409 0.00000
436 6.6528 0.00000
437 6.6658 0.00000
438 6.7096 0.00000
439 6.7584 0.00000
440 6.7807 0.00000
441 6.7939 0.00000
442 6.8931 0.00000
443 6.9818 0.00000
444 7.0905 0.00000
445 7.1318 0.00000
446 7.1886 0.00000
447 7.2762 0.00000
448 7.4254 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1008 1.00000
2 -22.4100 1.00000
3 -21.6941 1.00000
4 -20.2449 1.00000
5 -10.4982 1.00000
6 -10.2176 1.00000
7 -9.7260 1.00000
8 -9.2577 1.00000
9 -9.2551 1.00000
10 -9.2460 1.00000
11 -7.9600 1.00000
12 -7.9178 1.00000
13 -7.9131 1.00000
14 -7.7307 1.00000
15 -7.5621 1.00000
16 -7.5532 1.00000
17 -7.5471 1.00000
18 -7.1270 1.00000
19 -7.0856 1.00000
20 -7.0819 1.00000
21 -7.0778 1.00000
22 -7.0722 1.00000
23 -7.0650 1.00000
24 -6.9643 1.00000
25 -6.7972 1.00000
26 -6.7953 1.00000
27 -6.7877 1.00000
28 -6.7795 1.00000
29 -6.7733 1.00000
30 -6.7562 1.00000
31 -6.7210 1.00000
32 -6.7156 1.00000
33 -6.7141 1.00000
34 -6.7118 1.00000
35 -6.7088 1.00000
36 -6.7029 1.00000
37 -6.5797 1.00000
38 -6.5756 1.00000
39 -6.5722 1.00000
40 -6.5681 1.00000
41 -6.5620 1.00000
42 -6.5530 1.00000
43 -6.5194 1.00000
44 -6.5163 1.00000
45 -6.5074 1.00000
46 -6.2772 1.00000
47 -6.2756 1.00000
48 -6.2702 1.00000
49 -6.2681 1.00000
50 -6.2618 1.00000
51 -6.2553 1.00000
52 -6.1617 1.00000
53 -6.1420 1.00000
54 -6.1359 1.00000
55 -6.1248 1.00000
56 -6.0792 1.00000
57 -6.0783 1.00000
58 -6.0761 1.00000
59 -6.0748 1.00000
60 -6.0734 1.00000
61 -6.0224 1.00000
62 -5.9901 1.00000
63 -5.8311 1.00000
64 -5.8009 1.00000
65 -5.7880 1.00000
66 -5.7757 1.00000
67 -5.7705 1.00000
68 -5.7680 1.00000
69 -5.7672 1.00000
70 -5.7625 1.00000
71 -5.7599 1.00000
72 -5.7422 1.00000
73 -5.7249 1.00000
74 -5.7213 1.00000
75 -5.6810 1.00000
76 -5.6434 1.00000
77 -5.6413 1.00000
78 -5.6365 1.00000
79 -5.6177 1.00000
80 -5.6149 1.00000
81 -5.6083 1.00000
82 -5.5111 1.00000
83 -5.5082 1.00000
84 -5.4882 1.00000
85 -5.2982 1.00000
86 -5.2879 1.00000
87 -5.2809 1.00000
88 -5.2064 1.00000
89 -5.1638 1.00000
90 -5.1611 1.00000
91 -5.1580 1.00000
92 -5.1559 1.00000
93 -5.1547 1.00000
94 -5.1507 1.00000
95 -5.1429 1.00000
96 -5.1344 1.00000
97 -5.1268 1.00000
98 -5.0962 1.00000
99 -5.0084 1.00000
100 -5.0019 1.00000
101 -5.0000 1.00000
102 -4.9120 1.00000
103 -4.8868 1.00000
104 -4.8166 1.00000
105 -4.8108 1.00000
106 -4.8082 1.00000
107 -4.7966 1.00000
108 -4.7868 1.00000
109 -4.7804 1.00000
110 -4.7315 1.00000
111 -4.6501 1.00000
112 -4.6479 1.00000
113 -4.6280 1.00000
114 -4.5283 1.00000
115 -4.5233 1.00000
116 -4.5050 1.00000
117 -4.4294 1.00000
118 -4.4264 1.00000
119 -4.4240 1.00000
120 -4.4206 1.00000
121 -4.4187 1.00000
122 -4.4139 1.00000
123 -4.4134 1.00000
124 -4.4104 1.00000
125 -4.4049 1.00000
126 -4.4018 1.00000
127 -4.4007 1.00000
128 -4.3717 1.00000
129 -4.2259 1.00000
130 -4.1418 1.00000
131 -4.1201 1.00000
132 -4.1147 1.00000
133 -4.0976 1.00000
134 -4.0957 1.00000
135 -4.0879 1.00000
136 -4.0829 1.00000
137 -4.0762 1.00000
138 -4.0592 1.00000
139 -4.0467 1.00000
140 -4.0234 1.00000
141 -3.9506 1.00000
142 -3.9464 1.00000
143 -3.9374 1.00000
144 -3.9343 1.00000
145 -3.9275 1.00000
146 -3.9254 1.00000
147 -3.8565 1.00000
148 -3.8515 1.00000
149 -3.8484 1.00000
150 -3.8470 1.00000
151 -3.8457 1.00000
152 -3.8440 1.00000
153 -3.8352 1.00000
154 -3.8215 1.00000
155 -3.8133 1.00000
156 -3.7820 1.00000
157 -3.7719 1.00000
158 -3.7670 1.00000
159 -3.7658 1.00000
160 -3.7510 1.00000
161 -3.7446 1.00000
162 -3.7067 1.00000
163 -3.6953 1.00000
164 -3.6819 1.00000
165 -3.6237 1.00000
166 -3.6212 1.00000
167 -3.5835 1.00000
168 -3.5642 1.00000
169 -3.5605 1.00000
170 -3.5566 1.00000
171 -3.5552 1.00000
172 -3.5493 1.00000
173 -3.5457 1.00000
174 -3.5428 1.00000
175 -3.5387 1.00000
176 -3.5316 1.00000
177 -3.5180 1.00000
178 -3.5147 1.00000
179 -3.5007 1.00000
180 -3.4627 1.00000
181 -3.4596 1.00000
182 -3.4573 1.00000
183 -3.4102 1.00000
184 -3.4045 1.00000
185 -3.3922 1.00000
186 -3.3789 1.00000
187 -3.3763 1.00000
188 -3.3619 1.00000
189 -3.3212 1.00000
190 -3.3152 1.00000
191 -3.2509 1.00000
192 -3.2433 1.00000
193 -3.2227 1.00000
194 -3.2171 1.00000
195 -3.2065 1.00000
196 -3.1299 1.00000
197 -3.1199 1.00000
198 -3.1170 1.00000
199 -3.1116 1.00000
200 -3.1040 1.00000
201 -3.0962 1.00000
202 -3.0835 1.00000
203 -3.0476 1.00000
204 -3.0359 1.00000
205 -3.0123 1.00000
206 -2.9647 1.00000
207 -2.9449 1.00000
208 -2.9409 1.00000
209 -2.8481 1.00000
210 -2.8191 1.00000
211 -2.8144 1.00000
212 -2.6096 1.00000
213 -2.5686 1.00000
214 -2.5587 1.00000
215 -2.5453 1.00000
216 -2.4991 1.00000
217 -2.4923 1.00000
218 -2.4905 1.00000
219 -2.4839 1.00000
220 -2.4797 1.00000
221 -2.4747 1.00000
222 -2.4470 1.00000
223 -2.4406 1.00000
224 -2.4308 1.00000
225 -2.3930 1.00000
226 -2.3833 1.00000
227 -2.3707 1.00000
228 -2.3551 1.00000
229 -2.3458 1.00000
230 -2.3374 1.00000
231 -2.3284 1.00000
232 -2.3244 1.00000
233 -2.3169 1.00000
234 -2.3058 1.00000
235 -2.2982 1.00000
236 -2.2860 1.00000
237 -2.2812 1.00000
238 -2.2122 1.00000
239 -2.2052 1.00000
240 -2.1974 1.00000
241 -2.1888 1.00000
242 -2.1880 1.00000
243 -2.1846 1.00000
244 -2.1740 1.00000
245 -2.1602 1.00000
246 -2.1194 1.00000
247 -2.0627 1.00000
248 -2.0597 1.00000
249 -2.0514 1.00000
250 -2.0460 1.00000
251 -2.0433 1.00000
252 -2.0326 1.00000
253 -2.0217 1.00000
254 -1.9978 1.00000
255 -1.9927 1.00000
256 -1.9797 1.00000
257 -1.9730 1.00000
258 -1.9529 1.00000
259 -1.9482 1.00000
260 -1.9429 1.00000
261 -1.7536 1.00000
262 -1.7153 1.00000
263 -1.6975 1.00000
264 -1.6095 1.00000
265 -1.6038 1.00000
266 -1.5963 1.00000
267 -1.5866 1.00000
268 -1.5525 1.00000
269 -1.5441 1.00000
270 -1.5396 1.00000
271 -1.5365 1.00000
272 -1.5268 1.00000
273 -1.5093 1.00000
274 -1.4446 1.00000
275 -1.4383 1.00000
276 -1.4225 1.00000
277 -1.3378 1.00000
278 -1.3285 1.00000
279 -1.3218 1.00000
280 -1.3174 1.00000
281 -1.3128 1.00000
282 -1.3077 1.00000
283 -1.3041 1.00000
284 -1.2992 1.00000
285 -1.2719 1.00000
286 -1.2190 1.00000
287 -1.1975 1.00000
288 -1.1866 1.00000
289 -1.1752 1.00000
290 -1.1710 1.00000
291 -1.1642 1.00000
292 -1.1571 1.00000
293 -1.1470 1.00000
294 -1.1453 1.00000
295 -1.1427 1.00000
296 -1.1385 1.00000
297 -1.1201 1.00000
298 -1.1118 1.00000
299 -1.1100 1.00000
300 -1.1038 1.00000
301 -1.0622 1.00000
302 -1.0516 1.00000
303 -1.0204 1.00000
304 -0.9455 1.00000
305 -0.8790 1.00000
306 -0.8702 1.00000
307 -0.8607 1.00000
308 -0.8497 1.00000
309 -0.8459 1.00000
310 -0.7986 1.00000
311 -0.7588 1.00000
312 -0.7514 1.00000
313 -0.7428 1.00000
314 -0.6822 1.00000
315 -0.6709 1.00000
316 -0.6686 1.00000
317 -0.6644 1.00000
318 -0.6602 1.00000
319 -0.6413 1.00000
320 -0.6389 1.00000
321 -0.6306 1.00000
322 -0.6137 1.00000
323 -0.5776 1.00000
324 -0.5699 1.00000
325 -0.5657 1.00000
326 -0.5619 1.00000
327 -0.5548 1.00000
328 -0.5469 1.00000
329 -0.5383 1.00000
330 -0.5323 1.00000
331 -0.5212 1.00000
332 -0.5171 1.00000
333 -0.5146 1.00000
334 -0.5108 1.00000
335 -0.5077 1.00001
336 -0.4993 1.00002
337 -0.4956 1.00002
338 -0.4924 1.00004
339 -0.4901 1.00005
340 -0.4674 1.00054
341 -0.4594 1.00114
342 -0.4537 1.00186
343 -0.3448 0.67585
344 -0.2305 -0.00628
345 -0.2232 -0.00369
346 -0.2211 -0.00314
347 -0.2143 -0.00182
348 -0.2110 -0.00136
349 -0.1926 -0.00023
350 -0.1681 -0.00001
351 -0.1672 -0.00001
352 -0.1310 -0.00000
353 0.0992 -0.00000
354 0.1019 -0.00000
355 0.1165 -0.00000
356 0.1203 -0.00000
357 0.1212 -0.00000
358 0.1278 -0.00000
359 0.3239 -0.00000
360 0.3336 -0.00000
361 0.3427 -0.00000
362 0.3463 -0.00000
363 0.3503 -0.00000
364 0.3514 -0.00000
365 0.4595 -0.00000
366 0.4772 -0.00000
367 0.5469 -0.00000
368 0.8659 -0.00000
369 0.8845 -0.00000
370 0.9918 -0.00000
371 1.3749 0.00000
372 1.3854 0.00000
373 1.3956 0.00000
374 1.4067 0.00000
375 1.4104 0.00000
376 1.5610 0.00000
377 2.1673 0.00000
378 2.4252 0.00000
379 2.4362 0.00000
380 2.4832 0.00000
381 2.5615 0.00000
382 2.5943 0.00000
383 2.7229 0.00000
384 2.9529 0.00000
385 2.9567 0.00000
386 2.9589 0.00000
387 3.4227 0.00000
388 3.4273 0.00000
389 3.4353 0.00000
390 3.6492 0.00000
391 3.6599 0.00000
392 3.6790 0.00000
393 3.6999 0.00000
394 3.7074 0.00000
395 3.8421 0.00000
396 3.8882 0.00000
397 3.8975 0.00000
398 3.9090 0.00000
399 4.2990 0.00000
400 4.3079 0.00000
401 4.3187 0.00000
402 4.5485 0.00000
403 4.5781 0.00000
404 4.6043 0.00000
405 4.6214 0.00000
406 4.8221 0.00000
407 5.0024 0.00000
408 5.1564 0.00000
409 5.2562 0.00000
410 5.2968 0.00000
411 5.3925 0.00000
412 5.5410 0.00000
413 5.6500 0.00000
414 5.6654 0.00000
415 5.6923 0.00000
416 5.7230 0.00000
417 5.7716 0.00000
418 5.7972 0.00000
419 5.8670 0.00000
420 5.8948 0.00000
421 5.9420 0.00000
422 6.0525 0.00000
423 6.1063 0.00000
424 6.1689 0.00000
425 6.2723 0.00000
426 6.3027 0.00000
427 6.3297 0.00000
428 6.3639 0.00000
429 6.3770 0.00000
430 6.4091 0.00000
431 6.4358 0.00000
432 6.4739 0.00000
433 6.4917 0.00000
434 6.5012 0.00000
435 6.5348 0.00000
436 6.5777 0.00000
437 6.6595 0.00000
438 6.7018 0.00000
439 6.8195 0.00000
440 6.8561 0.00000
441 6.8802 0.00000
442 6.9626 0.00000
443 7.3944 0.00000
444 7.4913 0.00000
445 7.6353 0.00000
446 7.7371 0.00000
447 7.7761 0.00000
448 7.9070 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
-6.748 0.000 -0.001 -0.012 0.000 -6.843 0.000 -0.001
0.000 -6.634 -0.000 0.001 -0.012 0.000 -6.733 -0.000
-0.001 -0.000 -6.625 0.000 0.001 -0.001 -0.000 -6.724
-0.012 0.001 0.000 -6.636 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.748 0.000 -0.012 0.001
-6.843 0.000 -0.001 -0.012 0.000 -6.922 0.000 -0.001
0.000 -6.733 -0.000 0.001 -0.012 0.000 -6.815 -0.000
-0.001 -0.000 -6.724 0.000 0.001 -0.001 -0.000 -6.806
-0.012 0.001 0.000 -6.734 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.843 0.000 -0.012 0.001
-0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051
-0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000
0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000
-0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000
-0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004
0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.748 0.000 -0.001 -0.012 0.000 -6.843 0.000 -0.001
0.000 -6.634 -0.000 0.001 -0.012 0.000 -6.733 -0.000
-0.001 -0.000 -6.625 0.000 0.001 -0.001 -0.000 -6.724
-0.012 0.001 0.000 -6.636 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.748 0.000 -0.012 0.001
-6.843 0.000 -0.001 -0.012 0.000 -6.922 0.000 -0.001
0.000 -6.733 -0.000 0.001 -0.012 0.000 -6.815 -0.000
-0.001 -0.000 -6.724 0.000 0.001 -0.001 -0.000 -6.806
-0.012 0.001 0.000 -6.734 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.843 0.000 -0.012 0.001
-0.000 0.000 -0.035 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.052 -0.000 0.000 -0.000 0.000 -0.051
-0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.001 -0.000
0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000
-0.000 0.001 -0.000 -0.000 0.001 -0.000 0.001 -0.000
-0.000 0.000 -0.004 -0.000 -0.000 -0.000 0.000 -0.004
0.001 -0.000 0.000 0.001 -0.000 0.001 -0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.211 0.005 -0.005 -0.247 0.003 -2.170 -0.004 0.003 0.056 -0.002 0.001 -0.001 0.000 0.000 -0.052 -0.000
0.005 4.052 -0.002 0.010 -0.244 -0.004 -2.272 0.002 -0.007 0.063 -0.000 0.000 -0.280 0.001 0.000 0.017
-0.005 -0.002 4.439 -0.003 0.005 0.003 0.002 -2.855 0.002 -0.003 0.831 -0.134 -0.000 -0.346 0.001 -0.000
-0.247 0.010 -0.003 4.033 0.007 0.064 -0.007 0.002 -2.259 -0.005 -0.000 -0.001 -0.000 0.000 -0.280 0.000
0.003 -0.244 0.005 0.007 3.212 -0.002 0.054 -0.003 -0.005 -2.172 -0.001 0.001 -0.052 -0.001 0.000 0.003
-2.170 -0.004 0.003 0.064 -0.002 2.765 0.003 -0.002 0.074 0.002 0.000 -0.000 -0.000 -0.000 0.052 -0.000
-0.004 -2.272 0.002 -0.007 0.054 0.003 2.318 -0.001 0.005 0.075 0.000 -0.000 0.266 -0.001 -0.000 -0.018
0.003 0.002 -2.855 0.002 -0.003 -0.002 -0.001 3.050 -0.001 0.002 -0.717 0.092 0.000 0.399 -0.000 -0.000
0.056 -0.007 0.002 -2.259 -0.005 0.074 0.005 -0.001 2.309 0.003 0.001 0.000 0.000 -0.000 0.266 -0.000
-0.002 0.063 -0.003 -0.005 -2.172 0.002 0.075 0.002 0.003 2.766 -0.000 0.000 0.052 0.000 -0.000 -0.003
0.001 -0.000 0.831 -0.000 -0.001 0.000 0.000 -0.717 0.001 -0.000 2.341 -0.478 -0.000 0.197 0.000 0.000
-0.001 0.000 -0.134 -0.001 0.001 -0.000 -0.000 0.092 0.000 0.000 -0.478 0.121 -0.000 -0.071 0.000 0.000
0.000 -0.280 -0.000 -0.000 -0.052 -0.000 0.266 0.000 0.000 0.052 -0.000 -0.000 0.282 0.000 0.000 -0.015
0.000 0.001 -0.346 0.000 -0.001 -0.000 -0.001 0.399 -0.000 0.000 0.197 -0.071 0.000 0.159 -0.000 -0.000
-0.052 0.000 0.001 -0.280 0.000 0.052 -0.000 -0.000 0.266 -0.000 0.000 0.000 0.000 -0.000 0.282 0.000
-0.000 0.017 -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 0.009 -0.000 0.000 0.000 0.000 -0.021 0.000 -0.000 -0.017 0.006 -0.000 -0.009 0.000 0.000
0.003 0.000 0.000 0.017 -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) -37.67384
E6 (eV) : -19.9050
E8 (eV) : -17.7689
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385568.41529384796.36450************ -197.75456 343.99700 160.60467
Hartree395702.87670395107.32297************ -75.90696 228.49718 187.33664
E(xc) -2991.47551 -2992.21518 -3010.84803 -0.50745 0.44552 -0.18101
Local ************************799226.99964 246.35689 -565.11147 -358.31318
n-local 311.87642 310.47624 249.27849 -0.30948 0.55962 -0.87071
augment 3336.14123 3337.39169 3448.96468 1.36430 -0.90850 0.65899
Kinetic 9857.31105 9863.86127 10169.28883 27.46100 -7.92523 11.84168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64399 -39.57936 -26.57108 -0.00035 -0.01899 -0.03426
-------------------------------------------------------------------------------------
Total -63.42690 -64.21386 8.15715 0.70339 -0.46485 1.04283
in kB -32.85875 -33.26644 4.22587 0.36439 -0.24082 0.54024
external pressure = -20.63 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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.376E+00 -.159E+00 0.287E+04 0.381E+00 0.162E+00 -.287E+04 -.130E-01 0.476E-02 -.115E+01 0.158E-03 -.450E-03 -.137E-02
-.115E+00 -.675E-01 0.287E+04 0.112E+00 0.778E-01 -.287E+04 0.105E-02 -.145E-01 -.114E+01 -.669E-04 0.419E-03 -.174E-02
-.479E+00 -.551E+00 0.287E+04 0.472E+00 0.551E+00 -.287E+04 0.118E-01 0.805E-02 -.115E+01 -.216E-03 -.681E-03 -.176E-02
-.158E+00 -.480E+00 0.287E+04 0.156E+00 0.485E+00 -.287E+04 -.362E-03 -.142E-02 -.120E+01 -.896E-03 0.819E-03 -.116E-02
-.327E+00 -.230E-01 0.287E+04 0.323E+00 0.297E-02 -.287E+04 -.599E-02 0.173E-01 -.116E+01 -.398E-03 -.729E-03 -.762E-03
-.796E+00 -.170E+00 0.287E+04 0.736E+00 0.147E+00 -.287E+04 0.392E-01 0.182E-01 -.120E+01 -.801E-03 -.686E-04 -.229E-03
-.777E+00 -.435E-01 0.287E+04 0.773E+00 0.440E-01 -.287E+04 0.224E-02 -.137E-02 -.120E+01 -.266E-03 -.133E-02 -.774E-03
0.103E+00 -.134E+00 0.287E+04 -.121E+00 0.151E+00 -.287E+04 0.907E-02 -.164E-01 -.117E+01 -.545E-03 0.266E-03 -.957E-03
0.115E+00 0.309E+00 0.287E+04 -.117E+00 -.261E+00 -.287E+04 -.102E-02 -.276E-01 -.120E+01 0.632E-04 0.106E-02 -.467E-03
0.387E+00 0.246E+00 0.287E+04 -.376E+00 -.217E+00 -.287E+04 -.172E-01 -.137E-01 -.118E+01 0.290E-03 0.228E-03 -.991E-03
0.153E+00 0.383E+00 0.287E+04 -.154E+00 -.377E+00 -.287E+04 -.252E-03 -.136E-02 -.122E+01 0.898E-03 0.660E-03 -.116E-02
0.461E+00 -.200E+00 0.287E+04 -.480E+00 0.215E+00 -.287E+04 0.198E-01 -.203E-02 -.118E+01 -.232E-03 -.362E-04 -.135E-02
0.734E-01 0.378E+00 0.287E+04 -.338E-01 -.397E+00 -.287E+04 -.240E-01 0.122E-01 -.119E+01 0.679E-03 0.266E-03 -.495E-03
0.294E+00 0.770E-01 0.287E+04 -.293E+00 -.936E-01 -.287E+04 0.730E-02 0.168E-01 -.117E+01 0.348E-03 -.794E-03 -.124E-02
0.605E+00 0.384E+00 0.287E+04 -.579E+00 -.379E+00 -.287E+04 -.197E-01 -.101E-01 -.118E+01 0.667E-03 0.631E-03 -.127E-02
0.805E+00 0.146E+00 0.287E+04 -.805E+00 -.141E+00 -.287E+04 -.352E-02 -.272E-02 -.110E+01 0.316E-03 -.266E-03 -.116E-02
0.532E+00 0.189E-01 0.105E+04 -.537E+00 -.360E-01 -.105E+04 -.840E-03 -.851E-02 -.255E+00 0.110E-02 -.320E-04 -.356E-02
-.187E+01 -.601E+00 0.105E+04 0.190E+01 0.607E+00 -.105E+04 -.667E-02 0.624E-03 -.240E+00 0.949E-04 -.157E-02 -.350E-02
-.182E+01 -.134E+01 0.105E+04 0.181E+01 0.135E+01 -.105E+04 0.826E-02 -.164E-01 -.195E+00 0.375E-03 -.500E-03 -.412E-02
0.223E+01 0.437E+00 0.105E+04 -.223E+01 -.448E+00 -.105E+04 0.408E-01 -.309E-01 -.113E+00 -.221E-03 -.323E-03 -.338E-02
0.427E+00 0.192E+01 0.105E+04 -.458E+00 -.190E+01 -.105E+04 0.132E-01 -.244E-01 -.250E+00 0.910E-03 0.771E-03 -.408E-02
0.313E+01 0.173E+01 0.105E+04 -.313E+01 -.170E+01 -.105E+04 -.141E-01 0.185E-01 -.133E+00 -.334E-03 0.420E-03 -.384E-02
-.510E-01 -.389E+00 0.105E+04 0.675E-01 0.421E+00 -.105E+04 0.369E-02 -.322E-01 -.249E+00 -.125E-02 0.128E-02 -.389E-02
-.165E+01 -.374E+00 0.105E+04 0.172E+01 0.421E+00 -.105E+04 0.147E-01 -.715E-02 -.232E+00 -.122E-02 -.378E-03 -.333E-02
-.264E+01 -.999E+00 0.106E+04 0.263E+01 0.103E+01 -.106E+04 0.181E-01 -.148E-01 -.262E+00 0.449E-03 -.184E-02 -.425E-02
-.750E+00 -.308E+01 0.106E+04 0.756E+00 0.306E+01 -.106E+04 0.833E-02 0.127E-01 -.273E+00 -.108E-02 0.607E-03 -.417E-02
0.221E+01 -.472E+00 0.106E+04 -.223E+01 0.463E+00 -.106E+04 -.276E-01 -.224E-01 -.144E+00 -.323E-03 -.590E-03 -.417E-02
0.190E+01 -.724E-01 0.105E+04 -.191E+01 0.209E-01 -.105E+04 0.481E-02 -.256E-01 -.247E+00 -.393E-03 0.104E-02 -.352E-02
-.289E+01 0.199E+01 0.105E+04 0.288E+01 -.198E+01 -.105E+04 0.277E-01 -.387E-01 -.279E+00 0.326E-03 -.958E-03 -.364E-02
-.386E+00 0.143E+01 0.105E+04 0.379E+00 -.141E+01 -.105E+04 0.199E-01 -.104E-01 -.253E+00 0.147E-02 0.830E-03 -.368E-02
0.116E+01 0.231E+01 0.106E+04 -.123E+01 -.228E+01 -.106E+04 -.789E-03 -.918E-02 -.253E+00 0.123E-02 -.140E-03 -.422E-02
-.151E+00 -.124E+01 0.105E+04 0.165E+00 0.125E+01 -.105E+04 -.114E-01 -.149E-02 -.261E+00 -.113E-02 0.137E-02 -.353E-02
0.186E+01 0.119E+02 -.759E+03 -.208E+01 -.118E+02 0.759E+03 0.227E+00 -.119E+00 0.124E+00 -.105E-03 -.982E-04 -.393E-02
0.111E+02 -.116E+02 -.773E+03 -.111E+02 0.114E+02 0.772E+03 0.201E-02 0.184E+00 0.193E+00 -.775E-03 0.139E-03 -.371E-02
0.150E+02 0.765E+01 -.786E+03 -.148E+02 -.749E+01 0.786E+03 -.268E+00 -.163E+00 0.645E-01 -.809E-03 -.394E-04 -.396E-02
0.570E+01 -.465E+01 -.780E+03 -.568E+01 0.465E+01 0.779E+03 -.254E-01 -.217E-02 0.446E+00 0.543E-03 -.712E-03 -.402E-02
-.200E+01 0.135E+02 -.776E+03 0.205E+01 -.134E+02 0.775E+03 -.469E-01 -.296E-01 0.535E+00 0.150E-02 0.385E-03 -.430E-02
-.639E+00 -.606E-01 -.788E+03 0.654E+00 0.600E-01 0.788E+03 -.920E-02 0.789E-02 0.468E+00 0.120E-02 -.152E-03 -.406E-02
0.407E+01 0.108E+02 -.777E+03 -.407E+01 -.108E+02 0.777E+03 -.347E-02 -.361E-02 0.444E+00 -.527E-03 0.114E-02 -.403E-02
0.470E+01 -.452E+01 -.781E+03 -.466E+01 0.451E+01 0.781E+03 -.449E-01 0.990E-02 0.533E+00 0.787E-03 0.387E-03 -.430E-02
-.106E+02 -.691E+01 -.779E+03 0.105E+02 0.691E+01 0.779E+03 0.101E-01 -.467E-02 0.455E+00 0.737E-03 -.160E-02 -.425E-02
-.125E+02 0.819E+01 -.757E+03 0.124E+02 -.825E+01 0.756E+03 0.246E-02 0.648E-01 0.546E+00 0.103E-02 -.121E-02 -.453E-02
-.616E+01 -.117E+02 -.751E+03 0.614E+01 0.117E+02 0.751E+03 0.190E-01 -.986E-02 0.420E+00 -.504E-03 -.739E-03 -.384E-02
-.349E+01 0.359E+01 -.778E+03 0.352E+01 -.362E+01 0.778E+03 -.342E-01 0.304E-01 0.537E+00 -.115E-03 -.112E-02 -.456E-02
-.512E+01 -.803E+01 -.784E+03 0.512E+01 0.801E+01 0.784E+03 -.920E-02 0.237E-01 0.458E+00 -.709E-03 0.767E-03 -.407E-02
0.180E+01 0.131E+01 -.783E+03 -.183E+01 -.127E+01 0.783E+03 0.353E-01 -.352E-01 0.527E+00 -.143E-02 0.108E-02 -.445E-02
0.101E+01 -.127E+02 -.774E+03 -.108E+01 0.127E+02 0.774E+03 0.623E-01 -.130E-01 0.550E+00 -.128E-02 0.130E-02 -.431E-02
-.395E+01 0.398E+01 -.792E+03 0.394E+01 -.399E+01 0.791E+03 0.141E-01 0.942E-02 0.382E+00 0.465E-03 0.481E-03 -.495E-02
-.383E+02 0.204E+02 -.243E+04 0.388E+02 -.205E+02 0.243E+04 -.510E+00 0.570E-01 0.763E+00 -.257E-03 -.624E-03 -.154E-02
0.440E+01 0.776E+02 -.256E+04 -.420E+01 -.779E+02 0.256E+04 -.207E+00 0.360E+00 0.971E+00 0.153E-03 0.748E-03 -.140E-02
0.584E+02 0.188E+02 -.244E+04 -.585E+02 -.189E+02 0.244E+04 0.111E+00 0.104E+00 0.198E+01 -.360E-03 0.844E-04 -.138E-02
-.313E+02 0.520E+02 -.260E+04 0.313E+02 -.520E+02 0.260E+04 -.164E-02 0.198E-01 0.693E+00 0.620E-03 0.574E-04 -.210E-02
0.105E+02 -.812E+02 -.253E+04 -.103E+02 0.816E+02 0.253E+04 -.194E+00 -.408E+00 0.807E+00 -.954E-03 -.198E-03 -.144E-02
0.485E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.162E-01 0.141E-01 0.926E+00 -.123E-03 0.338E-03 -.221E-02
0.421E+02 -.470E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.145E+00 -.251E+00 0.731E+00 0.339E-03 -.246E-03 -.176E-02
0.147E+01 0.117E+02 -.263E+04 -.147E+01 -.117E+02 0.263E+04 -.712E-02 0.236E-01 0.940E+00 0.104E-02 0.836E-04 -.153E-02
0.320E+02 0.404E+02 -.260E+04 -.322E+02 -.408E+02 0.260E+04 0.207E+00 0.381E+00 0.120E+01 -.606E-03 0.939E-03 -.175E-02
0.355E+02 0.666E+01 -.260E+04 -.359E+02 -.665E+01 0.259E+04 0.393E+00 -.201E-01 0.106E+01 0.309E-03 -.520E-03 -.208E-02
-.611E+01 0.163E+02 -.263E+04 0.611E+01 -.163E+02 0.263E+04 0.332E-02 -.515E-02 0.973E+00 -.165E-03 0.217E-03 -.242E-02
-.519E+02 0.984E+01 -.258E+04 0.520E+02 -.983E+01 0.258E+04 -.575E-01 -.697E-02 0.825E+00 0.328E-03 -.125E-02 -.204E-02
-.547E+01 0.267E+01 -.263E+04 0.546E+01 -.274E+01 0.263E+04 -.257E-02 0.696E-01 0.983E+00 0.100E-03 0.760E-03 -.123E-02
-.433E+02 -.550E+02 -.257E+04 0.433E+02 0.550E+02 0.257E+04 -.325E-02 0.263E-01 0.570E+00 -.462E-03 -.620E-03 -.121E-02
-.793E+00 -.311E+02 -.262E+04 0.821E+00 0.310E+02 0.262E+04 -.251E-01 0.288E-01 0.952E+00 -.102E-02 0.893E-03 -.167E-02
-.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.377E-01 -.142E-02 0.976E+00 0.108E-02 -.671E-03 -.154E-02
-.443E+02 0.919E+02 -.269E+03 0.481E+02 -.992E+02 0.268E+03 -.364E+01 0.719E+01 0.165E+01 -.223E-05 -.736E-04 0.139E-03
-.455E+02 -.653E+02 -.245E+03 0.494E+02 0.714E+02 0.239E+03 -.364E+01 -.569E+01 0.472E+01 -.252E-04 -.271E-04 0.990E-04
-.359E+02 0.616E+00 -.315E+03 0.427E+02 -.175E+00 0.317E+03 -.695E+01 -.419E+00 -.198E+01 -.664E-04 -.237E-04 0.967E-04
0.564E+02 -.766E+02 -.326E+03 -.603E+02 0.837E+02 0.328E+03 0.387E+01 -.710E+01 -.169E+01 -.381E-04 -.658E-05 0.126E-03
0.785E+01 0.303E+02 -.167E+04 -.370E+02 -.238E+02 0.169E+04 0.285E+02 -.671E+01 -.259E+02 -.153E-03 -.208E-03 0.907E-03
0.139E+03 0.639E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.164E+02 0.372E+02 0.584E+01 -.196E-03 -.631E-04 0.464E-03
-.325E+03 0.344E+02 -.145E+04 0.375E+03 -.377E+02 0.144E+04 -.490E+02 0.374E+01 0.605E+01 0.379E-03 -.217E-03 0.211E-02
0.133E+03 -.232E+03 -.143E+04 -.154E+03 0.269E+03 0.145E+04 0.215E+02 -.377E+02 -.211E+02 -.124E-03 0.287E-03 0.213E-02
0.101E+03 0.150E+03 -.146E+04 -.106E+03 -.160E+03 0.146E+04 0.467E+01 0.952E+01 -.134E+01 -.322E-04 -.310E-03 0.191E-02
-----------------------------------------------------------------------------------------------
-.116E+02 -.170E+00 0.343E+02 -.526E-12 -.171E-12 -.166E-10 0.116E+02 0.171E+00 -.341E+02 -.235E-03 -.646E-03 -.164E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08738 6.40134 29.04919 -0.007581 0.007306 -0.190831
9.70155 8.80165 29.04919 -0.001508 -0.003900 -0.193088
8.31575 6.40132 29.04929 0.005035 0.007281 -0.189076
6.92985 8.80166 29.04894 -0.002501 0.004290 -0.222074
12.47306 4.00082 29.04894 -0.009994 -0.003496 -0.181947
11.08701 1.60029 29.04872 -0.021076 -0.005561 -0.222370
9.70153 4.00092 29.04890 -0.002302 -0.002205 -0.219761
2.77209 1.60039 29.04895 -0.009830 0.000273 -0.185154
15.24503 8.80204 29.04892 -0.002992 0.022024 -0.215245
13.85913 6.40159 29.04905 -0.005087 0.014948 -0.183082
12.47331 8.80171 29.04887 0.000291 0.004968 -0.217255
5.54404 6.40151 29.04923 0.000816 0.013155 -0.182254
8.31603 1.60035 29.04881 0.016351 -0.006431 -0.221261
6.93008 4.00087 29.04918 0.009514 -0.000658 -0.183188
5.54421 1.60038 29.04903 0.007764 -0.005493 -0.183310
4.15815 4.00093 29.04872 -0.003364 0.002282 -0.203035
12.47307 7.20100 2.26624 -0.004572 -0.025594 0.151859
11.08753 4.80121 2.26616 0.015366 0.005984 0.144806
9.70152 7.20123 2.26689 0.002870 -0.009032 0.198402
2.77299 4.80025 2.26788 0.044759 -0.042512 0.267485
5.54365 0.00012 2.26614 -0.017308 -0.006703 0.146855
4.15772 2.40145 2.26755 -0.020197 0.042902 0.248263
2.77247 0.00017 2.26602 0.018944 0.000864 0.134891
1.38753 2.40119 2.26692 0.085056 0.040072 0.207610
8.31576 4.80132 2.26613 0.006757 0.011889 0.135130
6.93008 7.20127 2.26616 0.013514 -0.003370 0.141534
5.54296 4.80042 2.26750 -0.050591 -0.032246 0.225391
4.15803 7.20016 2.26671 -0.001826 -0.075697 0.173503
9.70176 2.40001 2.26608 0.022026 -0.026841 0.142268
8.31599 0.00043 2.26617 0.015080 0.009394 0.143126
6.92886 2.40094 2.26656 -0.061947 0.021630 0.166964
0.00027 0.00042 2.26607 0.000959 0.013414 0.129991
5.53422 3.19829 4.53464 0.004309 0.003350 0.031301
4.16022 5.58841 4.54061 0.002497 0.000524 0.038778
2.78526 3.20202 4.54844 -0.000493 0.000126 0.034756
12.47390 5.59692 4.52242 0.002278 -0.003758 0.048933
6.93596 0.79648 4.51598 -0.000910 0.005925 0.047861
11.09177 7.99621 4.52023 0.006327 0.006843 0.039484
4.15946 0.79117 4.51988 0.001065 0.008568 0.050477
13.86435 7.99720 4.51520 0.001889 0.000334 0.047679
9.70310 5.59339 4.52374 0.001045 -0.009412 0.038024
8.32230 3.18930 4.50996 -0.006568 0.000167 0.049870
6.93433 5.60020 4.51659 -0.004441 -0.008872 0.049541
11.09236 3.19321 4.51570 -0.001694 -0.001980 0.050580
8.31625 7.99599 4.52171 -0.008345 0.006288 0.039819
1.38623 0.79743 4.51519 -0.001037 0.003625 0.045238
5.54244 8.00004 4.51306 -0.003016 -0.001339 0.048899
9.70408 0.79464 4.52660 0.001774 0.004722 0.038606
6.95798 3.98625 6.78248 -0.009592 0.009659 0.010902
5.55715 1.56507 6.81291 -0.007614 0.017678 -0.000892
4.16030 3.98143 6.88341 0.009031 -0.004787 -0.130075
8.32351 1.58485 6.83336 0.000154 0.005390 -0.012048
5.55967 6.40873 6.81145 -0.005948 -0.024352 0.006388
15.24884 8.79112 6.82666 0.003442 0.007209 -0.022469
13.85169 6.40489 6.81965 0.007810 -0.013402 -0.011353
12.47926 8.78772 6.82377 -0.003577 -0.000120 -0.023665
2.76662 1.56626 6.81536 0.009611 0.017017 -0.003503
12.45509 3.99086 6.81955 0.017760 -0.002090 -0.012055
11.08974 1.58743 6.82611 -0.007202 -0.004028 -0.016406
9.70904 3.98802 6.82844 -0.008668 0.003255 -0.018355
9.70575 8.78241 6.82496 -0.004751 0.001230 -0.022513
8.32388 6.39106 6.83708 -0.007093 -0.008303 -0.000175
6.93333 8.78823 6.82318 0.001989 -0.002448 -0.024881
11.08745 6.39087 6.82751 -0.001414 -0.001325 -0.022874
7.21596 3.38289 9.61436 0.149982 -0.120920 -0.067886
7.21342 4.89104 9.24994 0.343745 0.439629 -0.589375
5.17909 4.13849 9.39187 -0.156844 0.024408 -0.099108
3.78368 4.90165 9.32154 -0.014547 -0.010343 0.042489
6.76999 4.23193 9.81903 -0.696381 -0.256999 -1.508760
4.21735 4.04871 9.11712 -0.190880 -0.011124 0.056897
8.47677 4.47116 11.73095 0.495519 0.463813 0.147250
6.43517 5.72547 12.51939 0.523062 -0.133690 -0.766212
7.04235 4.53541 11.91709 -0.484704 -0.383405 2.823687
-----------------------------------------------------------------------------------
total drift: -0.000347 0.000062 -0.000341
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9836501578 eV
energy without entropy= -454.9861149096 energy(sigma->0) = -454.98447174
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.203 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.204 7.797
6 0.376 0.216 7.206 7.799
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.798
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.199 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.223 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.615 0.352 2.116
66 1.155 0.642 0.355 2.152
67 1.138 0.715 0.335 2.188
68 1.166 0.622 0.349 2.137
69 0.148 0.645 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.155 0.621 0.000 0.776
73 0.526 0.690 0.113 1.329
--------------------------------------------------
tot 29.47 21.54 462.36 513.37
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): 5972.704
User time (sec): 4922.547
System time (sec): 1050.157
Elapsed time (sec): 5976.800
Maximum memory used (kb): 212752.
Average memory used (kb): N/A
Minor page faults: 235552
Major page faults: 0
Voluntary context switches: 3594