iterations/neb3_max1_image04_iter7_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 2024.10.02 20:25:34
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 5 2.77 10 2.77 11 2.77 7 2.77 17 2.77 18 2.77
19 2.78
2 0.417 0.917 1.000- 1 2.77 8 2.77 3 2.77 4 2.77 15 2.77 11 2.77 21 2.77 23 2.77
19 2.78
3 0.417 0.667 1.000- 1 2.77 14 2.77 2 2.77 7 2.77 12 2.77 4 2.77 25 2.77 26 2.77
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 4 2.77 7 2.77 5 2.77 8 2.77 29 2.77 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 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 4 2.77 11 2.77 10 2.77 12 2.77 32 2.77 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 28 2.78 17 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 2.77 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.77 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 2.77 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 2.77 21 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 8 2.77 10 2.77 5 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 2.77 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.77 5 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.77 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78
5 2.78 10 2.78 34 2.78 35 2.79
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 2.77 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 20 2.77 27 2.77 24 2.77 33 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 2.77 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 2.77 14 2.77 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.77 12 2.77 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 16 2.78
12 2.78 14 2.78 34 2.78 33 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
10 2.78 12 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 25 2.77 24 2.77 31 2.77
48 2.77 6 2.77 13 2.77 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 2.77 14 2.78 13 2.78 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.77 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 2.77 27 2.78 43 2.78 31 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 2.78 40 2.78 20 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 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.77 18 2.77 38 2.77 17 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 21 2.76 31 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 2.77 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 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.77 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 2.77 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 47 2.77 34 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 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 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 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 2.77 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 46 2.77 40 2.77 30 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 2.77 43 2.78 50 2.80
53 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 0.353 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 1.01 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 0.391 0.441 0.338- 66 0.98 65 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.283 0.595 0.431-
73 0.399 0.474 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 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666685160 0.666686600 0.999931600
0.416687770 0.916683690 0.999931600
0.416689610 0.666685200 0.999933780
0.166689480 0.916683230 0.999927020
0.916677530 0.416678600 0.999925310
0.916671810 0.166668080 0.999921890
0.666685280 0.416685480 0.999925870
0.166683680 0.166674580 0.999925890
0.916676730 0.916708530 0.999926030
0.916676680 0.666704720 0.999927590
0.666687670 0.916686270 0.999925050
0.166684250 0.666698860 0.999931510
0.666712560 0.166672740 0.999923860
0.416703540 0.416681400 0.999930610
0.416706800 0.166674430 0.999927370
0.166689920 0.416685970 0.999920920
0.750020040 0.749989930 0.077968120
0.750018640 0.500029770 0.077966580
0.500023390 0.750004520 0.077981320
0.000087480 0.499965480 0.078002520
0.500005910 0.000007130 0.077966020
0.249970750 0.250070750 0.077995840
0.250035610 0.000010210 0.077963800
0.000065480 0.250051200 0.077982700
0.500013050 0.500036570 0.077965790
0.250038680 0.750007010 0.077966170
0.249981820 0.499976480 0.077994830
0.000054820 0.749936720 0.077977830
0.750051410 0.249973720 0.077964870
0.750031070 0.000028530 0.077966740
0.499956520 0.250035250 0.077975030
0.999997550 0.000027840 0.077964820
0.332602520 0.333089970 0.156092090
0.084201040 0.582036890 0.156294650
0.084462550 0.333483710 0.156573810
0.833622970 0.582914900 0.155668800
0.584109390 0.082943550 0.155445050
0.584021530 0.832794430 0.155592930
0.333956220 0.082385420 0.155581780
0.834045260 0.832904320 0.155416250
0.583894070 0.582547260 0.155712810
0.584548560 0.332158840 0.155234810
0.333807860 0.583263910 0.155463060
0.834191950 0.332567220 0.155435740
0.333695710 0.832773340 0.155642390
0.083495220 0.083044130 0.155419110
0.083291430 0.833202480 0.155340530
0.833879500 0.082753310 0.155810630
0.419992310 0.415151360 0.233437640
0.419719960 0.162993230 0.234510510
0.167875050 0.414671580 0.236970590
0.668200560 0.165057240 0.235215290
0.167702050 0.667484500 0.234451970
0.917576410 0.915589050 0.234984800
0.915810950 0.667077590 0.234741610
0.667947080 0.915240090 0.234887250
0.167957480 0.163115360 0.234599040
0.915552880 0.415644850 0.234742810
0.917573860 0.165330350 0.234966890
0.668030550 0.415346940 0.235047120
0.418064810 0.914684800 0.234927630
0.417954420 0.665628090 0.235339840
0.167696300 0.915292940 0.234865560
0.667226620 0.665605590 0.235015420
0.474724090 0.352544030 0.330848850
0.396041560 0.509252160 0.318480600
0.251804890 0.431118310 0.323275610
0.086027090 0.510790110 0.320834410
0.390736970 0.440825480 0.338342580
0.169497960 0.421853200 0.313807420
0.531912710 0.465168200 0.403789610
0.282851140 0.595309720 0.430851230
0.398500020 0.473571470 0.409683740
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 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 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)
0.66668516 0.66668660 0.99993160
0.41668777 0.91668369 0.99993160
0.41668961 0.66668520 0.99993378
0.16668948 0.91668323 0.99992702
0.91667753 0.41667860 0.99992531
0.91667181 0.16666808 0.99992189
0.66668528 0.41668548 0.99992587
0.16668368 0.16667458 0.99992589
0.91667673 0.91670853 0.99992603
0.91667668 0.66670472 0.99992759
0.66668767 0.91668627 0.99992505
0.16668425 0.66669886 0.99993151
0.66671256 0.16667274 0.99992386
0.41670354 0.41668140 0.99993061
0.41670680 0.16667443 0.99992737
0.16668992 0.41668597 0.99992092
0.75002004 0.74998993 0.07796812
0.75001864 0.50002977 0.07796658
0.50002339 0.75000452 0.07798132
0.00008748 0.49996548 0.07800252
0.50000591 0.00000713 0.07796602
0.24997075 0.25007075 0.07799584
0.25003561 0.00001021 0.07796380
0.00006548 0.25005120 0.07798270
0.50001305 0.50003657 0.07796579
0.25003868 0.75000701 0.07796617
0.24998182 0.49997648 0.07799483
0.00005482 0.74993672 0.07797783
0.75005141 0.24997372 0.07796487
0.75003107 0.00002853 0.07796674
0.49995652 0.25003525 0.07797503
0.99999755 0.00002784 0.07796482
0.33260252 0.33308997 0.15609209
0.08420104 0.58203689 0.15629465
0.08446255 0.33348371 0.15657381
0.83362297 0.58291490 0.15566880
0.58410939 0.08294355 0.15544505
0.58402153 0.83279443 0.15559293
0.33395622 0.08238542 0.15558178
0.83404526 0.83290432 0.15541625
0.58389407 0.58254726 0.15571281
0.58454856 0.33215884 0.15523481
0.33380786 0.58326391 0.15546306
0.83419195 0.33256722 0.15543574
0.33369571 0.83277334 0.15564239
0.08349522 0.08304413 0.15541911
0.08329143 0.83320248 0.15534053
0.83387950 0.08275331 0.15581063
0.41999231 0.41515136 0.23343764
0.41971996 0.16299323 0.23451051
0.16787505 0.41467158 0.23697059
0.66820056 0.16505724 0.23521529
0.16770205 0.66748450 0.23445197
0.91757641 0.91558905 0.23498480
0.91581095 0.66707759 0.23474161
0.66794708 0.91524009 0.23488725
0.16795748 0.16311536 0.23459904
0.91555288 0.41564485 0.23474281
0.91757386 0.16533035 0.23496689
0.66803055 0.41534694 0.23504712
0.41806481 0.91468480 0.23492763
0.41795442 0.66562809 0.23533984
0.16769630 0.91529294 0.23486556
0.66722662 0.66560559 0.23501542
0.47472409 0.35254403 0.33084885
0.39604156 0.50925216 0.31848060
0.25180489 0.43111831 0.32327561
0.08602709 0.51079011 0.32083441
0.39073697 0.44082548 0.33834258
0.16949796 0.42185320 0.31380742
0.53191271 0.46516820 0.40378961
0.28285114 0.59530972 0.43085123
0.39850002 0.47357147 0.40968374
position of ions in cartesian coordinates (Angst):
11.08721552 6.40121608 29.05042283
9.70136583 8.80157240 29.05042283
8.31553210 6.40120264 29.05048616
6.92965724 8.80156799 29.05028977
12.47294908 4.00075501 29.05024009
11.08696485 1.60026974 29.05014073
9.70134814 4.00082107 29.05025635
2.77195749 1.60033215 29.05025694
15.24483112 8.80181091 29.05026100
13.85894695 6.40139006 29.05030632
12.47310402 8.80159718 29.05023253
5.54382340 6.40133380 29.05042021
8.31571747 1.60031449 29.05019796
6.92980298 4.00078190 29.05039406
5.54393798 1.60033071 29.05029993
4.15795231 4.00082578 29.05011255
12.47292884 7.20105609 2.26516179
11.08727168 4.80105436 2.26511705
9.70132187 7.20119618 2.26554528
2.77250352 4.80043707 2.26616119
5.54355504 0.00006846 2.26510078
4.15765540 2.40106357 2.26596712
2.77217640 0.00009803 2.26503628
1.38687229 2.40087586 2.26558537
8.31552240 4.80111965 2.26509410
6.92978019 7.20122009 2.26510514
5.54311805 4.80054269 2.26593778
4.15784449 7.20054519 2.26544389
9.70146179 2.40013193 2.26506737
8.31567762 0.00027393 2.26512170
6.92902584 2.40072271 2.26536254
11.08702716 0.00026731 2.26506592
5.53399847 3.19817568 4.53485140
4.16002090 5.58844876 4.54073625
2.78507811 3.20195619 4.54884652
12.47365409 5.59687900 4.52255380
6.93575581 0.79638557 4.51605333
11.09154257 7.99610657 4.52034960
4.15923867 0.79102666 4.52002566
13.86413983 7.99716168 4.51521662
9.70289676 5.59334909 4.52383240
8.32213734 3.18923541 4.50994535
6.93418868 5.60023004 4.51657656
11.09217247 3.19315648 4.51578285
8.31608833 7.99590407 4.52178653
1.38605414 0.79735129 4.51529971
5.54226003 8.00002447 4.51301677
9.70387746 0.79455897 4.52667431
6.95778354 3.98609116 6.78192603
5.55693804 1.56498554 6.81309549
4.15992506 3.98148453 6.88456674
8.32325934 1.58480320 6.83357105
5.55946280 6.40887715 6.81139476
15.24860000 8.79106218 6.82687476
13.85141567 6.40497019 6.81980950
12.47905014 8.78771162 6.82404069
2.76634962 1.56615817 6.81566750
12.45474966 3.99082942 6.81984436
11.08955015 1.58742548 6.82635443
9.70884289 3.98796903 6.82868530
9.70555218 8.78237999 6.82521383
8.32369488 6.39105276 6.83718952
6.93311275 8.78821907 6.82341055
11.08722611 6.39083673 6.82776434
7.21752871 3.38496456 9.61195644
7.21388705 4.88960348 9.25262897
5.18161842 4.13939842 9.39193557
3.78531317 4.90437016 9.32101282
6.77575571 4.23260217 9.82966736
4.21772905 4.05043913 9.11686183
8.47589967 4.46632970 11.73106131
6.43601196 5.71588833 12.51726659
7.04334963 4.54701401 11.90229999
--------------------------------------------------------------------------------------------------------
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 4763 (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) : 0.4222896E+04 (-0.2538727E+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] -14404.878264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004253 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792978
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400492.42394855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45392986
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00092611
eigenvalues EBANDS = 2458.06824648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.89563553 eV
energy without entropy = 4222.89470943 energy(sigma->0) = 4222.89532683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327305E+04 (-0.3930200E+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] -14404.878264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004253 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792978
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400492.42394855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45392986
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00200958
eigenvalues EBANDS = -1869.23413037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.40967701 eV
energy without entropy = -104.40766743 energy(sigma->0) = -104.40900715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3216812E+03 (-0.3011929E+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] -14404.878264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004253 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792978
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400492.42394855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45392986
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01422520
eigenvalues EBANDS = -2190.93154065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.09085250 eV
energy without entropy = -426.10507770 energy(sigma->0) = -426.09559424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10928
total energy-change (2. order) :-0.8471348E+01 (-0.8342792E+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] -14404.878264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004253 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792978
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400492.42394855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45392986
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01143604
eigenvalues EBANDS = -2199.40009981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.56220083 eV
energy without entropy = -434.57363687 energy(sigma->0) = -434.56601284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2845296E+00 (-0.2838037E+00)
number of electron 674.0000015 magnetization 69.8596404
augmentation part 188.5154139 magnetization 53.9214906
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.878264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10137E+02 rms(broyden)= 0.10136E+02
rms(prec ) = 0.10206E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792978
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400492.42394855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45392986
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01142526
eigenvalues EBANDS = -2199.68461866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.84673046 eV
energy without entropy = -434.85815572 energy(sigma->0) = -434.85053888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9692
total energy-change (2. order) : 0.4990524E+02 (-0.1078921E+02)
number of electron 674.0000016 magnetization 66.8876549
augmentation part 199.3200064 magnetization 50.7662192
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.681924 electrons x Angstroem
Tr[quadrupol] -14392.273084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013604 eV
added-field ion interaction 12.357745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71450E+01 rms(broyden)= 0.71445E+01
rms(prec ) = 0.76129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9380
0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.99632310
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399686.37147175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.52312245
PAW double counting = 52213.88709177 -50505.85546948
entropy T*S EENTRO = 0.01951249
eigenvalues EBANDS = -2884.43722223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.94148550 eV
energy without entropy = -384.96099799 energy(sigma->0) = -384.94798966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.4191377E+03 (-0.4526136E+02)
number of electron 674.0000014 magnetization 65.2460069
augmentation part 181.5686648 magnetization 46.2924811
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.564983 electrons x Angstroem
Tr[quadrupol] -14409.788198
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.260886 eV
added-field ion interaction -158.144849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14842E+02 rms(broyden)= 0.14842E+02
rms(prec ) = 0.19861E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
1.1116 0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1194.24644734
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400544.86614115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.99248283
PAW double counting = 56419.59894683 -54747.34140775
entropy T*S EENTRO = 0.00067348
eigenvalues EBANDS = -2229.00678593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -804.07915620 eV
energy without entropy = -804.07982968 energy(sigma->0) = -804.07938069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10057
total energy-change (2. order) : 0.3044607E+03 (-0.1199024E+02)
number of electron 674.0000015 magnetization 62.5605945
augmentation part 196.1143023 magnetization 50.1246522
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.467718 electrons x Angstroem
Tr[quadrupol] -14407.487045
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.178156 eV
added-field ion interaction 74.170777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91947E+01 rms(broyden)= 0.91944E+01
rms(prec ) = 0.10431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
1.4414 0.3410 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.64480379
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400222.29622586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.18882520
PAW double counting = 58479.42198574 -56832.86761729
entropy T*S EENTRO = -0.00555330
eigenvalues EBANDS = -2455.00127798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.61843156 eV
energy without entropy = -499.61287825 energy(sigma->0) = -499.61658046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10174
total energy-change (2. order) : 0.9344066E+02 (-0.6712669E+01)
number of electron 674.0000015 magnetization 60.3536515
augmentation part 201.0549623 magnetization 47.9190542
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.088179 electrons x Angstroem
Tr[quadrupol] -14385.792293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000227 eV
added-field ion interaction 1.861071 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53685E+01 rms(broyden)= 0.53684E+01
rms(prec ) = 0.68860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7062
1.7050 0.5894 0.4063 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51302550
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399587.76098278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58657519
PAW double counting = 61089.06859387 -59470.61036598
entropy T*S EENTRO = 0.00241768
eigenvalues EBANDS = -2900.27365927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.17776765 eV
energy without entropy = -406.18018532 energy(sigma->0) = -406.17857354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) : 0.7382412E+01 (-0.4398935E+01)
number of electron 674.0000016 magnetization 58.7161540
augmentation part 199.9306239 magnetization 44.1090717
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.151328 electrons x Angstroem
Tr[quadrupol] -14407.721153
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.135401 eV
added-field ion interaction -58.242422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47876E+01 rms(broyden)= 0.47871E+01
rms(prec ) = 0.67687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6834
1.8722 0.6477 0.3840 0.3840 0.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.27435970
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400139.90357966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.34202071
PAW double counting = 61485.81115909 -59859.52535726
entropy T*S EENTRO = -0.00749579
eigenvalues EBANDS = -2288.08309012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.79535518 eV
energy without entropy = -398.78785939 energy(sigma->0) = -398.79285658
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.1495356E+02 (-0.2343895E+01)
number of electron 674.0000016 magnetization 56.9431684
augmentation part 199.5535921 magnetization 41.1719995
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.668504 electrons x Angstroem
Tr[quadrupol] -14420.166553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013074 eV
added-field ion interaction -22.087414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43183E+01 rms(broyden)= 0.43181E+01
rms(prec ) = 0.54163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
2.1560 0.7311 0.4007 0.4007 0.1313 0.2070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.55169458
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400404.56806484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.23084420
PAW double counting = 62003.50839517 -60378.37025635
entropy T*S EENTRO = -0.00685562
eigenvalues EBANDS = -2046.48418495
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.84179967 eV
energy without entropy = -383.83494405 energy(sigma->0) = -383.83951446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.1028271E+02 (-0.6946841E+00)
number of electron 674.0000016 magnetization 55.9416747
augmentation part 200.5091057 magnetization 39.8391332
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.066962 electrons x Angstroem
Tr[quadrupol] -14411.734027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000131 eV
added-field ion interaction 3.011599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25820E+01 rms(broyden)= 0.25813E+01
rms(prec ) = 0.32047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
2.0918 0.6294 0.6294 0.3768 0.3768 0.1302 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.66364993
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400212.20859254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35339188
PAW double counting = 62793.22967787 -61176.99047995
entropy T*S EENTRO = -0.00247050
eigenvalues EBANDS = -2242.90089589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.55909106 eV
energy without entropy = -373.55662056 energy(sigma->0) = -373.55826756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) :-0.5858575E+00 (-0.3271483E+00)
number of electron 674.0000016 magnetization 55.2806432
augmentation part 200.8434689 magnetization 39.2938900
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.329060 electrons x Angstroem
Tr[quadrupol] -14406.491919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003168 eV
added-field ion interaction 9.890355 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21236E+01 rms(broyden)= 0.21236E+01
rms(prec ) = 0.26216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5966
2.0925 0.5719 0.5719 0.4182 0.4182 0.3535 0.1305 0.2161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.53936923
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400088.46357915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.08298261
PAW double counting = 62599.44457887 -60982.14021164
entropy T*S EENTRO = -0.00311148
eigenvalues EBANDS = -2373.90160510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.14494851 eV
energy without entropy = -374.14183704 energy(sigma->0) = -374.14391136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10115
total energy-change (2. order) : 0.1817869E+00 (-0.1216364E+00)
number of electron 674.0000016 magnetization 53.7679191
augmentation part 200.8813271 magnetization 37.7785091
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.405281 electrons x Angstroem
Tr[quadrupol] -14403.968913
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004805 eV
added-field ion interaction 18.227348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13497E+01 rms(broyden)= 0.13497E+01
rms(prec ) = 0.15198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.1329 0.8158 0.8158 0.5852 0.3903 0.3903 0.1305 0.2398 0.1988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.87472546
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400026.29042376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.31758146
PAW double counting = 62571.27628450 -60953.78139466
entropy T*S EENTRO = -0.01194734
eigenvalues EBANDS = -2442.64461544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.96316163 eV
energy without entropy = -373.95121429 energy(sigma->0) = -373.95917918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10466
total energy-change (2. order) :-0.4656241E+01 (-0.1345146E+00)
number of electron 674.0000016 magnetization 51.4942868
augmentation part 201.0527591 magnetization 35.6116737
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.519114 electrons x Angstroem
Tr[quadrupol] -14398.568514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007884 eV
added-field ion interaction 20.249266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13245E+01 rms(broyden)= 0.13245E+01
rms(prec ) = 0.15284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
2.0902 0.9924 0.9924 0.4958 0.4958 0.3775 0.3775 0.1305 0.2243 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.89356491
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399922.71867539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.82139970
PAW double counting = 62640.02829092 -61023.32955028
entropy T*S EENTRO = -0.00559631
eigenvalues EBANDS = -2548.60546459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.61940290 eV
energy without entropy = -378.61380659 energy(sigma->0) = -378.61753746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10704
total energy-change (2. order) :-0.5680508E+01 (-0.1428572E+00)
number of electron 674.0000016 magnetization 49.1894292
augmentation part 200.9292755 magnetization 34.2431004
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.706473 electrons x Angstroem
Tr[quadrupol] -14396.859165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014602 eV
added-field ion interaction 44.420484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15478E+01 rms(broyden)= 0.15478E+01
rms(prec ) = 0.19242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
1.7264 1.1775 1.1775 0.6856 0.6856 0.3781 0.3781 0.1305 0.2898 0.2438
0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.05806499
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399885.48056242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.87327182
PAW double counting = 62615.10873940 -60997.02941238
entropy T*S EENTRO = -0.02379043
eigenvalues EBANDS = -2614.10285011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.29991098 eV
energy without entropy = -384.27612055 energy(sigma->0) = -384.29198084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10855
total energy-change (2. order) :-0.2997219E+01 (-0.1423245E+00)
number of electron 674.0000016 magnetization 47.3086312
augmentation part 200.5704659 magnetization 32.3468117
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.807966 electrons x Angstroem
Tr[quadrupol] -14396.977872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019098 eV
added-field ion interaction 36.337928 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99800E+00 rms(broyden)= 0.99797E+00
rms(prec ) = 0.11625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6607
1.8202 1.8202 0.8755 0.6836 0.6836 0.5311 0.3626 0.3626 0.1305 0.2463
0.2221 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.97101166
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399916.76220128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.74692732
PAW double counting = 62498.61061856 -60877.71860152
entropy T*S EENTRO = -0.00366284
eigenvalues EBANDS = -2578.43784973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.29712969 eV
energy without entropy = -387.29346685 energy(sigma->0) = -387.29590874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) :-0.2619818E+01 (-0.6008727E-01)
number of electron 674.0000016 magnetization 44.9230607
augmentation part 200.4880631 magnetization 30.4470594
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.898677 electrons x Angstroem
Tr[quadrupol] -14396.840739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023627 eV
added-field ion interaction 32.373679 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69517E+00 rms(broyden)= 0.69511E+00
rms(prec ) = 0.74536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
1.9667 1.9667 0.6637 0.6637 0.8068 0.8068 0.3791 0.3791 0.3544 0.1305
0.2400 0.2286 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.00223382
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399926.93485206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.70587149
PAW double counting = 62489.90004915 -60868.40721724
entropy T*S EENTRO = -0.01006512
eigenvalues EBANDS = -2565.46959599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.91694780 eV
energy without entropy = -389.90688268 energy(sigma->0) = -389.91359276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10655
total energy-change (2. order) :-0.3020751E+01 (-0.5018685E-01)
number of electron 674.0000016 magnetization 41.9067718
augmentation part 200.4942084 magnetization 28.0994059
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.951693 electrons x Angstroem
Tr[quadrupol] -14396.035801
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026497 eV
added-field ion interaction 31.444000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67183E+00 rms(broyden)= 0.67182E+00
rms(prec ) = 0.73800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.1192 2.1192 0.8679 0.8679 0.7179 0.7179 0.6001 0.3767 0.3767 0.3303
0.1305 0.2406 0.2273 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.06968527
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399913.48502505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.40171007
PAW double counting = 62528.77297247 -60908.04821498
entropy T*S EENTRO = -0.01125524
eigenvalues EBANDS = -2577.93419976
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.93769909 eV
energy without entropy = -392.92644385 energy(sigma->0) = -392.93394734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.3329619E+01 (-0.8533608E-01)
number of electron 674.0000016 magnetization 37.7049254
augmentation part 200.4485859 magnetization 24.9866419
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.937752 electrons x Angstroem
Tr[quadrupol] -14396.736017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025727 eV
added-field ion interaction 47.770863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68954E+00 rms(broyden)= 0.68950E+00
rms(prec ) = 0.76993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
2.3205 2.3205 1.0631 1.0631 0.6903 0.6903 0.6356 0.3736 0.3736 0.3758
0.1305 0.2999 0.2395 0.2240 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.39731902
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399911.77780501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.03659778
PAW double counting = 62502.03598820 -60881.51896593
entropy T*S EENTRO = -0.01193500
eigenvalues EBANDS = -2596.72514536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.26731814 eV
energy without entropy = -396.25538314 energy(sigma->0) = -396.26333981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12329
total energy-change (2. order) :-0.4084410E+01 (-0.1492274E+00)
number of electron 674.0000016 magnetization 34.0712374
augmentation part 200.3677869 magnetization 22.9263427
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.890727 electrons x Angstroem
Tr[quadrupol] -14396.982128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023211 eV
added-field ion interaction 42.717698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65103E+00 rms(broyden)= 0.65101E+00
rms(prec ) = 0.71785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
3.0440 2.1614 1.1729 1.1729 0.6726 0.6726 0.5693 0.5693 0.3728 0.3728
0.3500 0.1305 0.1905 0.2400 0.2276 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.34666895
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399921.83356225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.25507621
PAW double counting = 62428.63659902 -60807.75849899
entropy T*S EENTRO = -0.01416878
eigenvalues EBANDS = -2583.28047012
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.35172781 eV
energy without entropy = -400.33755903 energy(sigma->0) = -400.34700489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11994
total energy-change (2. order) :-0.3044133E+01 (-0.1022079E+00)
number of electron 674.0000016 magnetization 28.9796058
augmentation part 200.2540614 magnetization 19.0805781
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.826094 electrons x Angstroem
Tr[quadrupol] -14397.082566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019965 eV
added-field ion interaction 32.223728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58051E+00 rms(broyden)= 0.58050E+00
rms(prec ) = 0.64968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8211
4.1661 2.1388 1.2482 1.2482 0.6632 0.6632 0.6939 0.6939 0.3744 0.3744
0.4117 0.1305 0.2968 0.2433 0.2262 0.1899 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.85594524
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399933.58029376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.14798402
PAW double counting = 62365.17851397 -60743.93367934
entropy T*S EENTRO = -0.01626945
eigenvalues EBANDS = -2562.34468924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.39586041 eV
energy without entropy = -403.37959097 energy(sigma->0) = -403.39043726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12695
total energy-change (2. order) :-0.4069881E+01 (-0.1666562E+00)
number of electron 674.0000016 magnetization 25.4066624
augmentation part 200.0888054 magnetization 17.5995974
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.668086 electrons x Angstroem
Tr[quadrupol] -14398.002987
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013058 eV
added-field ion interaction 24.066921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72000E+00 rms(broyden)= 0.71999E+00
rms(prec ) = 0.87529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
4.7171 2.2326 1.3118 1.3118 0.6765 0.6765 0.6927 0.6927 0.4905 0.3741
0.3741 0.1305 0.3054 0.3054 0.2358 0.2260 0.1892 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.70604552
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399952.96033880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.31612084
PAW double counting = 62277.35224878 -60655.72099702
entropy T*S EENTRO = -0.02642921
eigenvalues EBANDS = -2536.42901956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.46574132 eV
energy without entropy = -407.43931211 energy(sigma->0) = -407.45693159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11928
total energy-change (2. order) :-0.1762922E+01 (-0.7386871E-01)
number of electron 674.0000016 magnetization 24.2221330
augmentation part 199.9805283 magnetization 18.1269412
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.506657 electrons x Angstroem
Tr[quadrupol] -14399.496776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007510 eV
added-field ion interaction 16.739983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75207E+00 rms(broyden)= 0.75207E+00
rms(prec ) = 0.92208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
4.7004 2.2248 1.3078 1.3078 0.6756 0.6756 0.6946 0.6946 0.4897 0.3741
0.3741 0.1305 0.3055 0.3055 0.2362 0.2260 0.1893 0.1893 0.0340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.38465566
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399979.19549978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.08754341
PAW double counting = 62198.34670063 -60576.40940398
entropy T*S EENTRO = -0.01934152
eigenvalues EBANDS = -2503.71994565
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.22866309 eV
energy without entropy = -409.20932157 energy(sigma->0) = -409.22221591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.3334012E+00 (-0.9701379E-02)
number of electron 674.0000016 magnetization 24.1953754
augmentation part 199.9494959 magnetization 18.6270458
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.443193 electrons x Angstroem
Tr[quadrupol] -14400.217417
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005746 eV
added-field ion interaction 14.643127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71830E+00 rms(broyden)= 0.71830E+00
rms(prec ) = 0.87672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
4.7010 2.2250 1.3078 1.3078 0.6754 0.6754 0.6943 0.6943 0.4892 0.3741
0.3741 0.3053 0.3053 0.1305 0.2362 0.2260 0.1893 0.1893 0.0476 0.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.28956282
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399990.88343655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.84652309
PAW double counting = 62168.00468898 -60545.94661962
entropy T*S EENTRO = -0.01685901
eigenvalues EBANDS = -2490.15255216
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.56206429 eV
energy without entropy = -409.54520529 energy(sigma->0) = -409.55644463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11210
total energy-change (2. order) :-0.2429403E-01 (-0.1310611E-02)
number of electron 674.0000016 magnetization 24.1592923
augmentation part 199.9489826 magnetization 18.6078403
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.441826 electrons x Angstroem
Tr[quadrupol] -14400.230131
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005711 eV
added-field ion interaction 14.597945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71737E+00 rms(broyden)= 0.71737E+00
rms(prec ) = 0.87591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7515
4.7120 2.2367 1.3039 1.3039 0.6712 0.6712 0.6882 0.6882 0.4884 0.3742
0.3742 0.2817 0.2817 0.3069 0.3069 0.1305 0.2365 0.2260 0.1896 0.1896
0.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.24441667
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399991.13533188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.82488788
PAW double counting = 62167.45343262 -60545.39630126
entropy T*S EENTRO = -0.01679558
eigenvalues EBANDS = -2489.85729491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.58635832 eV
energy without entropy = -409.56956275 energy(sigma->0) = -409.58075980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.7725109E-02 (-0.2670991E-03)
number of electron 674.0000016 magnetization 24.9391554
augmentation part 199.9480264 magnetization 19.4064709
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.440489 electrons x Angstroem
Tr[quadrupol] -14400.250676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005676 eV
added-field ion interaction 14.553780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71683E+00 rms(broyden)= 0.71683E+00
rms(prec ) = 0.87487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7695
4.8067 2.1770 1.3009 1.3009 0.8116 0.6761 0.6761 0.6920 0.6920 0.4310
0.4310 0.4736 0.3743 0.3743 0.1305 0.2982 0.2982 0.2376 0.2262 0.1901
0.1893 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.20028595
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399991.35403552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.81713808
PAW double counting = 62166.27122514 -60544.21072445
entropy T*S EENTRO = -0.01672444
eigenvalues EBANDS = -2489.59787633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.59408343 eV
energy without entropy = -409.57735899 energy(sigma->0) = -409.58850862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14361
total energy-change (2. order) : 0.2815526E+00 (-0.5429691E-02)
number of electron 674.0000016 magnetization 27.6696727
augmentation part 199.9339678 magnetization 21.6140104
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.445447 electrons x Angstroem
Tr[quadrupol] -14399.911008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005805 eV
added-field ion interaction 14.717579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74295E+00 rms(broyden)= 0.74295E+00
rms(prec ) = 0.91960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
4.9552 2.6787 2.0915 1.2799 1.2799 0.7457 0.7457 0.6440 0.6440 0.6069
0.6069 0.5281 0.3741 0.3741 0.3199 0.3199 0.1305 0.2438 0.2438 0.2264
0.1908 0.1888 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.36395628
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399993.45492619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19203310
PAW double counting = 62229.40490230 -60607.49244823
entropy T*S EENTRO = -0.01842488
eigenvalues EBANDS = -2487.60425132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.31253080 eV
energy without entropy = -409.29410592 energy(sigma->0) = -409.30638918
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16973
total energy-change (2. order) : 0.1562208E+01 (-0.4505128E-01)
number of electron 674.0000016 magnetization 30.4192769
augmentation part 199.9466463 magnetization 22.6627553
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.493063 electrons x Angstroem
Tr[quadrupol] -14399.003447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007112 eV
added-field ion interaction 16.290844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72586E+00 rms(broyden)= 0.72586E+00
rms(prec ) = 0.90228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
5.1373 4.5941 2.0597 1.2700 1.2700 0.7611 0.7611 0.7080 0.7080 0.6494
0.5497 0.4196 0.3736 0.3736 0.3555 0.3555 0.1305 0.2976 0.2639 0.2381
0.2264 0.1905 0.1883 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.93591374
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399994.91502585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.70421892
PAW double counting = 62347.58721298 -60725.87334834
entropy T*S EENTRO = -0.02130339
eigenvalues EBANDS = -2487.46461940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.75032320 eV
energy without entropy = -407.72901981 energy(sigma->0) = -407.74322207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17190
total energy-change (2. order) : 0.1414264E+01 (-0.4594935E-01)
number of electron 674.0000016 magnetization 31.2101195
augmentation part 199.9460414 magnetization 21.9078137
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.496878 electrons x Angstroem
Tr[quadrupol] -14398.542481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007223 eV
added-field ion interaction 16.416882 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72921E+00 rms(broyden)= 0.72921E+00
rms(prec ) = 0.88817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
5.3807 5.0732 2.0692 1.2715 1.2715 0.7571 0.7571 0.7060 0.7060 0.6005
0.6005 0.3925 0.3925 0.3740 0.3740 0.4051 0.1305 0.2980 0.2691 0.2379
0.2264 0.1904 0.1887 0.1589 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.06184181
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400007.52056287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.09151221
PAW double counting = 62454.29820594 -60832.70459900
entropy T*S EENTRO = -0.01362794
eigenvalues EBANDS = -2474.84545748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.33605918 eV
energy without entropy = -406.32243124 energy(sigma->0) = -406.33151653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12662
total energy-change (2. order) : 0.2343371E+00 (-0.2507427E-02)
number of electron 674.0000016 magnetization 25.4642294
augmentation part 199.9460893 magnetization 15.8520380
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.505040 electrons x Angstroem
Tr[quadrupol] -14398.340061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007462 eV
added-field ion interaction 16.686555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74401E+00 rms(broyden)= 0.74401E+00
rms(prec ) = 0.90352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8598
5.8315 1.8294 1.8294 2.0642 1.3013 1.3013 0.7548 0.7548 0.7240 0.7240
0.7407 0.5215 0.4587 0.4587 0.3742 0.3742 0.3918 0.1305 0.3057 0.2751
0.2389 0.2262 0.2205 0.1905 0.1879 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.33127560
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400008.08698366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.32050807
PAW double counting = 62472.38487994 -60850.79935210
entropy T*S EENTRO = -0.01275900
eigenvalues EBANDS = -2474.53591910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.10172211 eV
energy without entropy = -406.08896312 energy(sigma->0) = -406.09746911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17322
total energy-change (2. order) :-0.2825394E+01 (-0.1097591E+00)
number of electron 674.0000016 magnetization 16.3942746
augmentation part 199.8740354 magnetization 9.5866294
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.398271 electrons x Angstroem
Tr[quadrupol] -14400.418620
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004641 eV
added-field ion interaction 13.158884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70404E+00 rms(broyden)= 0.70403E+00
rms(prec ) = 0.83973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9730
7.3405 2.7288 2.7288 2.0882 1.3136 1.3136 0.8219 0.8219 0.6859 0.6859
0.6882 0.6882 0.5305 0.5305 0.3743 0.3743 0.4042 0.3153 0.3009 0.1305
0.2393 0.2393 0.2264 0.1905 0.1880 0.1768 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.80642558
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400018.62902873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.69059043
PAW double counting = 62349.72758256 -60727.93069785
entropy T*S EENTRO = -0.02099026
eigenvalues EBANDS = -2460.86762592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.92711605 eV
energy without entropy = -408.90612578 energy(sigma->0) = -408.92011929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17770
total energy-change (2. order) :-0.2693214E+01 (-0.1305693E+00)
number of electron 674.0000016 magnetization 5.8432900
augmentation part 199.8160838 magnetization 2.9015948
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.166309 electrons x Angstroem
Tr[quadrupol] -14403.882183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000809 eV
added-field ion interaction 3.510033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61553E+00 rms(broyden)= 0.61551E+00
rms(prec ) = 0.67614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
9.6759 3.2687 3.2687 2.0511 1.2356 1.2356 0.8965 0.8965 0.7853 0.7853
0.6873 0.6873 0.4535 0.4535 0.4548 0.3743 0.3743 0.3302 0.3189 0.1305
0.2682 0.2494 0.2378 0.2265 0.1905 0.1883 0.1809 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.16140598
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400043.85259445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.11043324
PAW double counting = 62193.16986826 -60570.84599953
entropy T*S EENTRO = -0.00175515
eigenvalues EBANDS = -2426.65831677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.62033026 eV
energy without entropy = -411.61857511 energy(sigma->0) = -411.61974521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17771
total energy-change (2. order) :-0.2190195E+01 (-0.7853252E-01)
number of electron 674.0000016 magnetization 4.3847545
augmentation part 199.8896194 magnetization 3.4694801
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.028965 electrons x Angstroem
Tr[quadrupol] -14407.445677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -0.611316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48039E+00 rms(broyden)= 0.48038E+00
rms(prec ) = 0.50557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
12.3063 3.0389 3.0389 2.0170 1.3494 1.3494 0.8577 0.8577 0.6865 0.6865
0.7452 0.7452 0.5650 0.4282 0.4282 0.3739 0.3739 0.3638 0.3638 0.3078
0.3078 0.1305 0.2400 0.2400 0.2263 0.1905 0.1881 0.1793 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.04084173
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400052.78607086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.76417472
PAW double counting = 62057.62465893 -60434.88052460
entropy T*S EENTRO = 0.00771945
eigenvalues EBANDS = -2413.87795247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.81052495 eV
energy without entropy = -413.81824440 energy(sigma->0) = -413.81309810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15715
total energy-change (2. order) :-0.6965345E+00 (-0.9605878E-02)
number of electron 674.0000016 magnetization 7.3162113
augmentation part 199.9184038 magnetization 6.8103236
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.045734 electrons x Angstroem
Tr[quadrupol] -14407.799930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction -0.965250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44931E+00 rms(broyden)= 0.44931E+00
rms(prec ) = 0.49577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1373
12.5770 3.0585 3.0585 2.0270 1.4823 1.4823 0.9052 0.9052 0.7005 0.7005
0.6887 0.6887 0.6071 0.6071 0.5268 0.5268 0.3743 0.3743 0.3874 0.3358
0.1305 0.3039 0.2631 0.2265 0.2410 0.2361 0.1905 0.1881 0.1789 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.68687168
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400049.70569446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.03274248
PAW double counting = 62036.40354213 -60413.91022159
entropy T*S EENTRO = 0.00674176
eigenvalues EBANDS = -2416.31766958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.50705943 eV
energy without entropy = -414.51380119 energy(sigma->0) = -414.50930668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15592
total energy-change (2. order) :-0.4152242E+00 (-0.9971180E-02)
number of electron 674.0000016 magnetization 7.3208582
augmentation part 199.8770275 magnetization 6.2325109
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.022369 electrons x Angstroem
Tr[quadrupol] -14407.282794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -0.405373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43070E+00 rms(broyden)= 0.43069E+00
rms(prec ) = 0.48522E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
13.9212 3.1602 3.1602 2.0024 1.5627 1.5627 0.9829 0.9829 0.7968 0.7968
0.6981 0.6981 0.6236 0.6236 0.4923 0.4923 0.3743 0.3743 0.3698 0.3603
0.1305 0.3062 0.2763 0.2419 0.2370 0.2265 0.1453 0.2107 0.1905 0.1881
0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24679466
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400053.50835885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72384864
PAW double counting = 62081.57738722 -60459.42229675
entropy T*S EENTRO = 0.00849992
eigenvalues EBANDS = -2412.84478660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92228361 eV
energy without entropy = -414.93078353 energy(sigma->0) = -414.92511692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15488
total energy-change (2. order) :-0.3213919E+00 (-0.8482462E-02)
number of electron 674.0000016 magnetization 3.9447011
augmentation part 199.8860371 magnetization 2.8865089
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.061269 electrons x Angstroem
Tr[quadrupol] -14407.943528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000110 eV
added-field ion interaction -0.927511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31162E+00 rms(broyden)= 0.31161E+00
rms(prec ) = 0.33155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
16.9538 3.0458 3.0458 1.8193 1.7216 1.7216 1.0047 1.0047 0.9268 0.9268
0.6924 0.6924 0.6177 0.6177 0.4721 0.4721 0.5006 0.3742 0.3742 0.4004
0.3304 0.1305 0.2999 0.2743 0.2406 0.2385 0.2264 0.1453 0.1905 0.1881
0.1797 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.72456181
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400059.40873097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.33932096
PAW double counting = 62101.11263004 -60479.33046075
entropy T*S EENTRO = 0.00903518
eigenvalues EBANDS = -2405.98665990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24367548 eV
energy without entropy = -415.25271066 energy(sigma->0) = -415.24668721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15635
total energy-change (2. order) :-0.4265161E+00 (-0.9064783E-02)
number of electron 674.0000016 magnetization 2.6183969
augmentation part 199.9908045 magnetization 2.1862225
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.120653 electrons x Angstroem
Tr[quadrupol] -14409.178403
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000426 eV
added-field ion interaction -6.506300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25419E+00 rms(broyden)= 0.25419E+00
rms(prec ) = 0.27699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
18.8089 2.9965 2.9965 2.0357 2.0357 1.4899 0.9853 0.9853 1.0429 1.0429
0.6937 0.6937 0.6481 0.6481 0.6241 0.4605 0.4605 0.3742 0.3742 0.4070
0.3335 0.3335 0.1305 0.3081 0.2603 0.2265 0.2401 0.2359 0.1905 0.1881
0.1453 0.1791 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.14545641
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400055.19024381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64384170
PAW double counting = 62081.44985337 -60460.06587401
entropy T*S EENTRO = 0.00473705
eigenvalues EBANDS = -2403.95459040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.67019154 eV
energy without entropy = -415.67492859 energy(sigma->0) = -415.67177056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13622
total energy-change (2. order) :-0.1283437E+00 (-0.3018206E-02)
number of electron 674.0000016 magnetization 3.1461730
augmentation part 200.0470094 magnetization 2.9759130
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.125884 electrons x Angstroem
Tr[quadrupol] -14409.278264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000464 eV
added-field ion interaction -9.041941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23033E+00 rms(broyden)= 0.23033E+00
rms(prec ) = 0.26525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
19.2728 3.0962 3.0962 2.1587 2.1587 1.4492 1.1017 1.1017 0.9836 0.9836
0.6987 0.6987 0.6740 0.6740 0.6331 0.4743 0.4743 0.4911 0.3743 0.3743
0.3730 0.3730 0.1305 0.3177 0.2909 0.2556 0.2264 0.2399 0.2385 0.1905
0.1881 0.1453 0.1792 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.60977739
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400046.27553956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.36621311
PAW double counting = 62093.68499637 -60472.72056519
entropy T*S EENTRO = 0.00403155
eigenvalues EBANDS = -2409.76407706
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79853524 eV
energy without entropy = -415.80256679 energy(sigma->0) = -415.79987909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13349
total energy-change (2. order) :-0.2853982E+00 (-0.2883929E-02)
number of electron 674.0000016 magnetization 2.6653469
augmentation part 200.0345973 magnetization 2.3399568
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.136027 electrons x Angstroem
Tr[quadrupol] -14408.899659
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000541 eV
added-field ion interaction -6.117741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18164E+00 rms(broyden)= 0.18164E+00
rms(prec ) = 0.20218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
20.3229 3.1075 3.1075 2.2447 2.2447 1.3708 1.2861 1.2861 0.9879 0.9879
0.7621 0.7621 0.6972 0.6972 0.5734 0.5734 0.4738 0.4738 0.4870 0.3742
0.3742 0.3813 0.1305 0.3318 0.3012 0.2902 0.2526 0.2264 0.2370 0.2401
0.1905 0.1881 0.1453 0.1792 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.53390052
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400036.95119036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09613497
PAW double counting = 62123.04590280 -60502.29295001
entropy T*S EENTRO = 0.00416077
eigenvalues EBANDS = -2421.81652025
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08393342 eV
energy without entropy = -416.08809419 energy(sigma->0) = -416.08532034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12504
total energy-change (2. order) :-0.2322460E+00 (-0.1789142E-02)
number of electron 674.0000016 magnetization 2.1850650
augmentation part 200.0654329 magnetization 1.9094269
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.088654 electrons x Angstroem
Tr[quadrupol] -14408.095554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000230 eV
added-field ion interaction -5.574225 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15369E+00 rms(broyden)= 0.15369E+00
rms(prec ) = 0.17487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
20.6529 3.0721 3.0721 2.2986 2.2986 1.4029 1.4029 1.2840 0.9924 0.9924
0.8036 0.8036 0.6952 0.6952 0.5891 0.5891 0.5117 0.4697 0.4697 0.3742
0.3742 0.4061 0.3276 0.3276 0.1305 0.2980 0.2627 0.2264 0.2396 0.2367
0.2367 0.1453 0.1905 0.1881 0.1792 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.07772699
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -400014.36564752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78876984
PAW double counting = 62126.41813299 -60505.79507094
entropy T*S EENTRO = 0.00325468
eigenvalues EBANDS = -2444.73997361
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31617942 eV
energy without entropy = -416.31943410 energy(sigma->0) = -416.31726431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11313
total energy-change (2. order) :-0.1012691E+00 (-0.6507959E-03)
number of electron 674.0000016 magnetization 1.7022995
augmentation part 200.0866021 magnetization 1.5048141
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.058692 electrons x Angstroem
Tr[quadrupol] -14407.620475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -4.040574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13306E+00 rms(broyden)= 0.13306E+00
rms(prec ) = 0.15381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
20.9350 3.0137 3.0137 2.3585 2.3585 1.4953 1.4953 1.2368 0.9958 0.9958
0.8485 0.8485 0.6945 0.6945 0.6135 0.6135 0.4664 0.4664 0.5096 0.4676
0.3742 0.3742 0.3478 0.3478 0.1305 0.3025 0.2769 0.2497 0.2416 0.2387
0.2264 0.1453 0.1905 0.1881 0.2035 0.1792 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.61150727
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399998.69294668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62689992
PAW double counting = 62127.36614260 -60506.81539269
entropy T*S EENTRO = 0.00342348
eigenvalues EBANDS = -2461.81371054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41744850 eV
energy without entropy = -416.42087197 energy(sigma->0) = -416.41858966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.7038821E-01 (-0.5246813E-03)
number of electron 674.0000016 magnetization 1.3661951
augmentation part 200.1091184 magnetization 1.2452814
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.026752 electrons x Angstroem
Tr[quadrupol] -14407.101747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.921508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11084E+00 rms(broyden)= 0.11084E+00
rms(prec ) = 0.12930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
21.3665 2.9445 2.9445 2.5038 2.5038 1.6495 1.3977 1.3977 0.9997 0.9997
0.9334 0.9334 0.6959 0.6959 0.6871 0.6871 0.5252 0.5252 0.4709 0.4709
0.3742 0.3742 0.3863 0.3500 0.1305 0.3192 0.2878 0.2878 0.2264 0.2493
0.2371 0.2402 0.1905 0.1881 0.1453 0.1792 0.1699 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.73065386
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399981.90326609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.48958367
PAW double counting = 62127.97319276 -60507.49030996
entropy T*S EENTRO = 0.00319830
eigenvalues EBANDS = -2480.58751740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48783671 eV
energy without entropy = -416.49103501 energy(sigma->0) = -416.48890281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.1179705E+00 (-0.8903710E-03)
number of electron 674.0000016 magnetization 1.2775482
augmentation part 200.1348047 magnetization 1.1847272
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.031009 electrons x Angstroem
Tr[quadrupol] -14406.102684
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 2.134763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77304E-01 rms(broyden)= 0.77303E-01
rms(prec ) = 0.86105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
21.5609 2.9213 2.9213 2.6431 2.6431 1.9289 1.3467 1.3467 1.0002 1.0002
0.9818 0.9818 0.6963 0.6963 0.7202 0.7202 0.5284 0.5284 0.4721 0.4721
0.3742 0.3742 0.4274 0.3585 0.3506 0.1305 0.2998 0.2998 0.2621 0.2264
0.2397 0.2395 0.2395 0.1905 0.1881 0.1453 0.1792 0.1695 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78691694
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399954.39917220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28745247
PAW double counting = 62131.96804343 -60511.57785395
entropy T*S EENTRO = 0.00291706
eigenvalues EBANDS = -2511.97073909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60580719 eV
energy without entropy = -416.60872426 energy(sigma->0) = -416.60677955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11369
total energy-change (2. order) :-0.1170018E+00 (-0.5038765E-03)
number of electron 674.0000016 magnetization 1.1647521
augmentation part 200.1478466 magnetization 1.0569265
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.084188 electrons x Angstroem
Tr[quadrupol] -14405.182510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000207 eV
added-field ion interaction 5.544641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59524E-01 rms(broyden)= 0.59523E-01
rms(prec ) = 0.63407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
21.7067 2.9117 2.9117 2.6758 2.6758 2.1855 1.4176 1.4176 0.9992 0.9992
1.0587 1.0587 0.6960 0.6960 0.7410 0.7410 0.6032 0.6032 0.4704 0.4704
0.4927 0.3742 0.3742 0.4029 0.3490 0.3301 0.1305 0.3023 0.2786 0.2611
0.2264 0.2453 0.2403 0.2368 0.1905 0.1881 0.1453 0.1792 0.1694 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.19661585
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399931.86234928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11546859
PAW double counting = 62138.05587570 -60517.72886614
entropy T*S EENTRO = 0.00285615
eigenvalues EBANDS = -2537.79903797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72280896 eV
energy without entropy = -416.72566510 energy(sigma->0) = -416.72376101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) :-0.7552541E-01 (-0.6353052E-03)
number of electron 674.0000016 magnetization 0.9021328
augmentation part 200.1604110 magnetization 0.7787222
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.158865 electrons x Angstroem
Tr[quadrupol] -14403.833000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000738 eV
added-field ion interaction 9.514875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51207E-01 rms(broyden)= 0.51205E-01
rms(prec ) = 0.53077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
21.8885 4.0949 2.9242 2.9242 2.2430 2.2430 1.4520 1.4520 0.9990 0.9990
1.1206 1.1206 0.6958 0.6958 0.7709 0.7709 0.7089 0.7089 0.5162 0.5162
0.4695 0.4695 0.3742 0.3742 0.3767 0.3498 0.1305 0.3202 0.2901 0.2901
0.2539 0.2264 0.2396 0.2390 0.2390 0.1453 0.1905 0.1881 0.1792 0.1694
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16631942
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399901.05391754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.97513010
PAW double counting = 62146.34003349 -60526.07165149
entropy T*S EENTRO = 0.00258191
eigenvalues EBANDS = -2572.45345840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79833437 eV
energy without entropy = -416.80091628 energy(sigma->0) = -416.79919501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11953
total energy-change (2. order) :-0.1632846E-01 (-0.6706621E-03)
number of electron 674.0000016 magnetization 0.4394107
augmentation part 200.1760266 magnetization 0.3390017
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.239672 electrons x Angstroem
Tr[quadrupol] -14402.343663
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction 12.924449 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47317E-01 rms(broyden)= 0.47314E-01
rms(prec ) = 0.48421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
22.0967 5.4510 2.9401 2.9401 2.2713 2.2713 1.4535 1.4535 1.4368 0.9981
0.9981 1.0776 1.0776 0.6960 0.6960 0.7174 0.7174 0.6245 0.6245 0.5717
0.4699 0.4699 0.3742 0.3742 0.3956 0.3471 0.3471 0.1305 0.3063 0.2875
0.2875 0.2264 0.2504 0.2384 0.2390 0.2390 0.1453 0.1905 0.1881 0.1792
0.1694 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.57495128
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399867.73494107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88649629
PAW double counting = 62150.29090635 -60530.07748149
entropy T*S EENTRO = 0.00254027
eigenvalues EBANDS = -2609.05376261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81466283 eV
energy without entropy = -416.81720311 energy(sigma->0) = -416.81550959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11974
total energy-change (2. order) :-0.5976265E-01 (-0.6757655E-03)
number of electron 674.0000016 magnetization 0.2816353
augmentation part 200.1935670 magnetization 0.2557435
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.308286 electrons x Angstroem
Tr[quadrupol] -14400.909610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002780 eV
added-field ion interaction 13.865060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44378E-01 rms(broyden)= 0.44376E-01
rms(prec ) = 0.46893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
22.0435 6.4953 2.9361 2.9361 2.3983 2.3983 1.5584 1.5159 1.5159 0.9979
0.9979 1.1031 1.1031 0.6960 0.6960 0.7414 0.7414 0.6281 0.6281 0.5846
0.4694 0.4694 0.3742 0.3742 0.4512 0.3907 0.3568 0.1305 0.3260 0.2997
0.2909 0.2753 0.2264 0.2501 0.2392 0.2383 0.2383 0.1453 0.1905 0.1881
0.1792 0.1694 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.51446183
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399838.01168228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76415343
PAW double counting = 62147.96257443 -60527.78255697
entropy T*S EENTRO = 0.00224301
eigenvalues EBANDS = -2639.62024708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87442548 eV
energy without entropy = -416.87666850 energy(sigma->0) = -416.87517316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11221
total energy-change (2. order) :-0.6170933E-01 (-0.3339571E-03)
number of electron 674.0000016 magnetization 0.1178816
augmentation part 200.1918139 magnetization 0.1086176
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.340435 electrons x Angstroem
Tr[quadrupol] -14400.180004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003391 eV
added-field ion interaction 14.295182 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42684E-01 rms(broyden)= 0.42684E-01
rms(prec ) = 0.45170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
22.0041 7.0625 2.9327 2.9327 2.6015 2.6015 1.6914 1.5105 1.5105 0.9979
0.9979 1.1133 1.1133 0.7949 0.7949 0.6959 0.6959 0.6743 0.6743 0.5544
0.5544 0.4696 0.4696 0.3742 0.3742 0.3969 0.3761 0.3464 0.1305 0.3194
0.2947 0.2889 0.2682 0.2264 0.2487 0.2397 0.2377 0.2377 0.1453 0.1905
0.1881 0.1792 0.1694 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.94397396
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399824.88240022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69276801
PAW double counting = 62149.04537747 -60528.86507256
entropy T*S EENTRO = 0.00231429
eigenvalues EBANDS = -2653.16972390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93613481 eV
energy without entropy = -416.93844910 energy(sigma->0) = -416.93690624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10948
total energy-change (2. order) :-0.5366331E-01 (-0.1995264E-03)
number of electron 674.0000016 magnetization -0.2784900
augmentation part 200.1872667 magnetization -0.2586120
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.347549 electrons x Angstroem
Tr[quadrupol] -14399.847853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003534 eV
added-field ion interaction 13.556951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35061E-01 rms(broyden)= 0.35061E-01
rms(prec ) = 0.36866E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3907
22.5348 5.7453 2.8956 2.8956 2.7432 2.2538 1.5149 1.5149 0.9157 0.9157
0.8857 0.8857 0.7840 0.7840 0.5944 0.5944 0.5024 0.5024 0.5042 0.4256
0.4256 0.4339 0.3948 0.1402 0.3370 0.3370 0.1531 0.3141 0.2920 0.2920
0.1664 0.1695 0.1790 0.1956 0.1882 0.2619 0.2303 0.2463 0.2387 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.20559982
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399820.46118843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64236751
PAW double counting = 62146.16977791 -60525.95990303
entropy T*S EENTRO = 0.00239437
eigenvalues EBANDS = -2656.88547441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98979812 eV
energy without entropy = -416.99219249 energy(sigma->0) = -416.99059624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12030
total energy-change (2. order) :-0.1053505E-01 (-0.3922258E-03)
number of electron 674.0000016 magnetization -0.1530928
augmentation part 200.1785019 magnetization -0.0370774
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.303489 electrons x Angstroem
Tr[quadrupol] -14400.347514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002695 eV
added-field ion interaction 11.838311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30866E-01 rms(broyden)= 0.30864E-01
rms(prec ) = 0.33162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
22.3188 6.3863 2.9056 2.9056 2.8052 2.0426 1.5611 1.5611 1.2519 0.9144
0.9144 0.7939 0.7939 0.7348 0.7348 0.5763 0.5763 0.5030 0.5030 0.4223
0.4223 0.4370 0.3946 0.3773 0.1418 0.3263 0.3263 0.1563 0.1665 0.1695
0.1790 0.1964 0.1882 0.2964 0.2964 0.2776 0.2298 0.2555 0.2383 0.2383
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.48779893
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399832.24666955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64892989
PAW double counting = 62131.83846101 -60511.53755639
entropy T*S EENTRO = 0.00275400
eigenvalues EBANDS = -2643.49067920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00033317 eV
energy without entropy = -417.00308716 energy(sigma->0) = -417.00125117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11070
total energy-change (2. order) :-0.4624961E-01 (-0.1528464E-03)
number of electron 674.0000016 magnetization 0.0386531
augmentation part 200.1706533 magnetization 0.1160866
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.301353 electrons x Angstroem
Tr[quadrupol] -14400.165033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002657 eV
added-field ion interaction 11.754966 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22417E-01 rms(broyden)= 0.22417E-01
rms(prec ) = 0.23358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
22.0316 6.9871 2.9221 2.9221 2.8064 1.9435 1.9435 1.5417 1.5417 0.9137
0.9137 0.8239 0.8239 0.7485 0.7485 0.5841 0.5841 0.5017 0.5017 0.5279
0.4206 0.4206 0.4342 0.3949 0.3611 0.1424 0.3263 0.3263 0.1591 0.1666
0.1695 0.1790 0.1883 0.1967 0.2994 0.2832 0.2832 0.2536 0.2301 0.2456
0.2387 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.40449170
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399830.72544926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61706483
PAW double counting = 62133.20728225 -60512.89774002
entropy T*S EENTRO = 0.00265186
eigenvalues EBANDS = -2644.95151228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04658278 eV
energy without entropy = -417.04923464 energy(sigma->0) = -417.04746674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11370
total energy-change (2. order) :-0.3412254E-01 (-0.1496647E-03)
number of electron 674.0000016 magnetization 0.0468896
augmentation part 200.1620276 magnetization 0.0718191
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.291846 electrons x Angstroem
Tr[quadrupol] -14400.103147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002492 eV
added-field ion interaction 11.384136 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17948E-01 rms(broyden)= 0.17947E-01
rms(prec ) = 0.18833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3920
21.9788 7.5886 2.9233 2.9233 2.7937 2.1906 2.1906 1.5283 1.5283 0.9148
0.9148 0.8824 0.8824 0.7569 0.7569 0.5983 0.5888 0.5888 0.4994 0.4994
0.4252 0.4252 0.4322 0.3961 0.3961 0.1422 0.3360 0.3360 0.1581 0.1665
0.1695 0.1790 0.1962 0.1882 0.3205 0.2946 0.2946 0.2715 0.2302 0.2384
0.2384 0.2451 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.03382675
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399831.61887045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60072527
PAW double counting = 62135.60606004 -60515.29022579
entropy T*S EENTRO = 0.00256937
eigenvalues EBANDS = -2643.71141867
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08070532 eV
energy without entropy = -417.08327469 energy(sigma->0) = -417.08156178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11045
total energy-change (2. order) :-0.4348106E-01 (-0.8031927E-04)
number of electron 674.0000016 magnetization -0.0147528
augmentation part 200.1614639 magnetization -0.0041032
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.282024 electrons x Angstroem
Tr[quadrupol] -14400.045588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002327 eV
added-field ion interaction 11.000984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16496E-01 rms(broyden)= 0.16496E-01
rms(prec ) = 0.18834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
22.0691 8.3403 2.9245 2.9245 2.7685 2.3431 2.3431 1.5585 1.5585 0.9248
0.9248 0.9637 0.9637 0.7696 0.7696 0.7960 0.6140 0.5759 0.5759 0.4972
0.4972 0.4193 0.4193 0.4307 0.3916 0.3916 0.1441 0.3338 0.3338 0.1565
0.1664 0.1695 0.1791 0.1958 0.1881 0.3107 0.2930 0.2930 0.2699 0.2308
0.2386 0.2386 0.2437 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.65083902
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399830.99653446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55965441
PAW double counting = 62135.72422616 -60515.40485839
entropy T*S EENTRO = 0.00254153
eigenvalues EBANDS = -2643.95668280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12418638 eV
energy without entropy = -417.12672791 energy(sigma->0) = -417.12503356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.4682138E-01 (-0.4290173E-04)
number of electron 674.0000016 magnetization -0.1377092
augmentation part 200.1643054 magnetization -0.1216130
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.273915 electrons x Angstroem
Tr[quadrupol] -14400.021196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002195 eV
added-field ion interaction 10.684674 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14446E-01 rms(broyden)= 0.14446E-01
rms(prec ) = 0.16964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
17.0735 6.7629 2.8110 2.8110 2.6633 2.0359 2.0359 1.7613 1.1615 0.8742
0.8742 0.8347 0.8347 0.7843 0.6453 0.4625 0.4625 0.5537 0.5537 0.4503
0.4503 0.4262 0.3653 0.1446 0.1672 0.1672 0.1684 0.1761 0.1882 0.3311
0.3240 0.3084 0.2918 0.2918 0.2078 0.2696 0.2479 0.2452 0.2366 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.33466137
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399830.50285762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50821768
PAW double counting = 62134.56841080 -60514.25094583
entropy T*S EENTRO = 0.00260724
eigenvalues EBANDS = -2644.12772955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17100777 eV
energy without entropy = -417.17361501 energy(sigma->0) = -417.17187685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10751
total energy-change (2. order) :-0.2560277E-01 (-0.2649507E-04)
number of electron 674.0000016 magnetization -0.0664224
augmentation part 200.1684447 magnetization -0.0270254
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.271771 electrons x Angstroem
Tr[quadrupol] -14400.040366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002161 eV
added-field ion interaction 10.601050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12538E-01 rms(broyden)= 0.12537E-01
rms(prec ) = 0.13110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
17.0747 8.3552 2.8120 2.8120 2.5663 2.3391 2.3391 1.7546 1.1366 0.8781
0.8781 0.8710 0.8710 0.7494 0.7494 0.4620 0.4620 0.5648 0.5648 0.5703
0.4428 0.4428 0.4103 0.1440 0.1440 0.3492 0.1657 0.1691 0.1786 0.1884
0.2066 0.3296 0.3124 0.2957 0.2896 0.2896 0.2693 0.2480 0.2457 0.2343
0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.25107177
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399830.30313742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47408244
PAW double counting = 62133.25281049 -60512.93906321
entropy T*S EENTRO = 0.00263168
eigenvalues EBANDS = -2644.23163443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19661053 eV
energy without entropy = -417.19924221 energy(sigma->0) = -417.19748776
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.1721504E-01 (-0.2318714E-04)
number of electron 674.0000016 magnetization -0.0289840
augmentation part 200.1656231 magnetization -0.0085729
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.263353 electrons x Angstroem
Tr[quadrupol] -14400.066887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002029 eV
added-field ion interaction 10.272693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88408E-02 rms(broyden)= 0.88407E-02
rms(prec ) = 0.94689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
17.1069 8.8037 2.9017 2.9017 2.4848 2.4848 2.4077 1.7423 1.2688 0.8791
0.8791 0.9796 0.9796 0.7706 0.7706 0.4635 0.4635 0.5943 0.5503 0.5503
0.5004 0.4512 0.4512 0.1397 0.1397 0.3663 0.1657 0.1692 0.1787 0.1880
0.2016 0.3289 0.3289 0.3131 0.2888 0.2888 0.2827 0.2678 0.2477 0.2460
0.2346 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.92284647
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399831.73938598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46282514
PAW double counting = 62134.24058544 -60513.92640777
entropy T*S EENTRO = 0.00256845
eigenvalues EBANDS = -2642.47348547
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21382557 eV
energy without entropy = -417.21639402 energy(sigma->0) = -417.21468172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9211
total energy-change (2. order) :-0.2785589E-02 (-0.8558888E-05)
number of electron 674.0000016 magnetization 0.0200564
augmentation part 200.1647700 magnetization 0.0310867
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.258487 electrons x Angstroem
Tr[quadrupol] -14400.059565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001955 eV
added-field ion interaction 9.311650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59930E-02 rms(broyden)= 0.59928E-02
rms(prec ) = 0.63138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
16.9009 9.5631 2.8709 2.8709 2.5796 2.5796 2.3980 1.8099 1.3610 0.8822
0.8822 1.0639 1.0639 0.7952 0.7952 0.6765 0.4623 0.4623 0.5830 0.5423
0.5423 0.4545 0.4545 0.4109 0.1410 0.1410 0.3499 0.1657 0.1691 0.1787
0.1883 0.2027 0.3262 0.3177 0.3128 0.2917 0.2917 0.2828 0.2676 0.2335
0.2370 0.2476 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.96187751
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399832.89457466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46411845
PAW double counting = 62134.53299563 -60514.21751676
entropy T*S EENTRO = 0.00255441
eigenvalues EBANDS = -2640.36269389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21661116 eV
energy without entropy = -417.21916558 energy(sigma->0) = -417.21746263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8887
total energy-change (2. order) :-0.1721330E-02 (-0.7343665E-05)
number of electron 674.0000016 magnetization 0.0448424
augmentation part 200.1634743 magnetization 0.0430610
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.254829 electrons x Angstroem
Tr[quadrupol] -14400.008979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001900 eV
added-field ion interaction 7.659249 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45047E-02 rms(broyden)= 0.45045E-02
rms(prec ) = 0.46903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
16.7946 10.4669 2.8640 2.8640 2.6004 2.6004 2.5697 1.8934 1.3448 1.3448
0.8855 0.8855 0.8702 0.8702 0.8011 0.8011 0.4682 0.4682 0.5817 0.5739
0.5311 0.5311 0.4453 0.4453 0.1394 0.1394 0.3803 0.1657 0.1691 0.1787
0.1885 0.2015 0.3441 0.3173 0.3173 0.3128 0.2913 0.2913 0.2782 0.2646
0.2315 0.2475 0.2447 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.30953157
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399834.01128624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46803551
PAW double counting = 62135.54548895 -60515.22783917
entropy T*S EENTRO = 0.00255874
eigenvalues EBANDS = -2637.60145000
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21833249 eV
energy without entropy = -417.22089124 energy(sigma->0) = -417.21918541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7969
total energy-change (2. order) :-0.1209852E-02 (-0.3635434E-05)
number of electron 674.0000016 magnetization 0.0340831
augmentation part 200.1625497 magnetization 0.0249943
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.252395 electrons x Angstroem
Tr[quadrupol] -14400.437482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001864 eV
added-field ion interaction 15.869723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42659E-02 rms(broyden)= 0.42657E-02
rms(prec ) = 0.45344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
12.3611 8.9281 2.7982 2.7982 2.3746 2.3746 1.8202 1.2548 1.2548 1.2213
0.9482 0.9482 0.7386 0.7386 0.6903 0.6053 0.4490 0.4490 0.5574 0.4274
0.4274 0.4160 0.1426 0.1426 0.3609 0.1655 0.1691 0.1788 0.1902 0.3422
0.3257 0.2970 0.2970 0.2761 0.2761 0.2633 0.2466 0.2360 0.2404 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.52004170
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399834.47736957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46995950
PAW double counting = 62136.33586819 -60516.01669772
entropy T*S EENTRO = 0.00253048
eigenvalues EBANDS = -2645.35050306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21954234 eV
energy without entropy = -417.22207282 energy(sigma->0) = -417.22038584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6878
total energy-change (2. order) :-0.8406499E-03 (-0.1329138E-05)
number of electron 674.0000016 magnetization 0.0065129
augmentation part 200.1628170 magnetization -0.0009928
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.251246 electrons x Angstroem
Tr[quadrupol] -14400.590578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001847 eV
added-field ion interaction 18.795980 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33446E-02 rms(broyden)= 0.33445E-02
rms(prec ) = 0.37306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2253
12.7428 8.7457 2.8711 2.8711 2.4064 2.4064 1.9150 1.3541 1.2656 1.2656
0.9423 0.9423 0.7746 0.7746 0.7477 0.6127 0.4561 0.4561 0.5180 0.5180
0.4498 0.4498 0.4137 0.3687 0.1401 0.1401 0.3440 0.1893 0.1654 0.1790
0.1691 0.3039 0.2984 0.2864 0.2770 0.2636 0.2488 0.2488 0.2392 0.2392
0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.44631599
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399834.49089088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46863208
PAW double counting = 62136.29075611 -60515.97072091
entropy T*S EENTRO = 0.00253496
eigenvalues EBANDS = -2648.26363849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22038299 eV
energy without entropy = -417.22291796 energy(sigma->0) = -417.22122798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6515
total energy-change (2. order) :-0.3534418E-03 (-0.1028325E-05)
number of electron 674.0000016 magnetization -0.0042878
augmentation part 200.1636979 magnetization -0.0057649
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.250096 electrons x Angstroem
Tr[quadrupol] -14400.679438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001830 eV
added-field ion interaction 20.202332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19260E-02 rms(broyden)= 0.19258E-02
rms(prec ) = 0.21608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
12.9143 8.7410 3.5018 2.4004 2.4004 2.3228 2.3228 1.5029 1.2517 1.2517
0.9306 0.9306 0.8019 0.8019 0.7397 0.6183 0.6183 0.6119 0.4553 0.4553
0.4611 0.4611 0.4223 0.3704 0.3514 0.3514 0.1366 0.1451 0.1654 0.1692
0.1914 0.1790 0.3041 0.2990 0.2849 0.2771 0.2636 0.2489 0.2457 0.2361
0.2361 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.85268424
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399834.60992855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46657259
PAW double counting = 62135.83647583 -60515.51566505
entropy T*S EENTRO = 0.00254349
eigenvalues EBANDS = -2649.55004713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22073644 eV
energy without entropy = -417.22327993 energy(sigma->0) = -417.22158427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6389
total energy-change (2. order) :-0.1269526E-03 (-0.5185949E-06)
number of electron 674.0000016 magnetization 0.0009554
augmentation part 200.1640592 magnetization 0.0018850
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.249291 electrons x Angstroem
Tr[quadrupol] -14400.692936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001818 eV
added-field ion interaction 20.137285 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12219E-02 rms(broyden)= 0.12216E-02
rms(prec ) = 0.12928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
12.9199 8.8009 3.7258 2.3927 2.3927 2.3700 2.3700 1.5541 1.2747 1.2747
0.9385 0.9385 0.8210 0.8078 0.8078 0.6475 0.6475 0.6131 0.4582 0.4582
0.4736 0.4736 0.4281 0.4281 0.1392 0.1392 0.3685 0.3473 0.1655 0.1692
0.1789 0.1913 0.3179 0.3044 0.2986 0.2848 0.2758 0.2635 0.2462 0.2462
0.2354 0.2354 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.78764957
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399834.86391899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46620025
PAW double counting = 62135.66621306 -60515.34450956
entropy T*S EENTRO = 0.00254699
eigenvalues EBANDS = -2649.23167286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22086339 eV
energy without entropy = -417.22341038 energy(sigma->0) = -417.22171239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) :-0.8429056E-04 (-0.2321994E-06)
number of electron 674.0000016 magnetization -0.0009439
augmentation part 200.1639035 magnetization -0.0012473
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.248693 electrons x Angstroem
Tr[quadrupol] -14400.664170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001809 eV
added-field ion interaction 19.346981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90267E-03 rms(broyden)= 0.90238E-03
rms(prec ) = 0.95906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
12.9632 8.7344 3.8058 2.4157 2.4157 2.4637 2.4637 1.5858 1.2666 1.2666
0.9455 0.9455 1.0327 0.7981 0.7474 0.7474 0.6763 0.4580 0.4580 0.6155
0.5755 0.5089 0.4303 0.4303 0.1398 0.1398 0.3998 0.3685 0.1656 0.1692
0.1789 0.1911 0.3472 0.3059 0.2988 0.2988 0.2845 0.2748 0.2637 0.2343
0.2343 0.2385 0.2475 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.99735351
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399835.14618522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46701429
PAW double counting = 62135.79139437 -60515.46911884
entropy T*S EENTRO = 0.00254606
eigenvalues EBANDS = -2648.16057999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22094768 eV
energy without entropy = -417.22349374 energy(sigma->0) = -417.22179636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) :-0.4719295E-04 (-0.1217495E-06)
number of electron 674.0000016 magnetization -0.0013948
augmentation part 200.1638963 magnetization -0.0012057
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.248383 electrons x Angstroem
Tr[quadrupol] -14400.632024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001805 eV
added-field ion interaction 18.581785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78580E-03 rms(broyden)= 0.78548E-03
rms(prec ) = 0.90859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
11.3292 3.8985 3.8985 2.4037 2.1133 1.5624 1.5624 1.4460 1.4460 0.9516
0.9516 1.0333 0.7381 0.7271 0.7271 0.6986 0.6986 0.5804 0.5804 0.4584
0.4241 0.3509 0.3509 0.1490 0.1490 0.1657 0.1691 0.1790 0.3549 0.3503
0.3101 0.3005 0.2931 0.2841 0.2703 0.2640 0.2313 0.2375 0.2426 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.23216264
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399835.29583508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46718957
PAW double counting = 62135.75995066 -60515.43710791
entropy T*S EENTRO = 0.00254497
eigenvalues EBANDS = -2647.24652787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22099487 eV
energy without entropy = -417.22353984 energy(sigma->0) = -417.22184320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5325
total energy-change (2. order) :-0.4707750E-04 (-0.1862037E-06)
number of electron 674.0000016 magnetization -0.0080224
augmentation part 200.1638400 magnetization -0.0076524
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.247676 electrons x Angstroem
Tr[quadrupol] -14400.606459
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001795 eV
added-field ion interaction 17.789894 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56964E-03 rms(broyden)= 0.56918E-03
rms(prec ) = 0.74006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
11.3997 4.6685 3.2402 2.4030 2.1458 1.7169 1.7169 1.6155 1.4524 0.9444
0.9444 1.1016 0.7223 0.7223 0.7150 0.6851 0.6851 0.6431 0.5913 0.5171
0.3677 0.3677 0.4158 0.1364 0.1526 0.3693 0.1691 0.1658 0.1791 0.3547
0.3323 0.3096 0.2295 0.2375 0.2435 0.2450 0.3006 0.2644 0.2703 0.2802
0.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.44028159
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399835.60858462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46764856
PAW double counting = 62135.73173640 -60515.40815957
entropy T*S EENTRO = 0.00254486
eigenvalues EBANDS = -2646.14313732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22104195 eV
energy without entropy = -417.22358681 energy(sigma->0) = -417.22189024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) :-0.2121423E-04 (-0.8158652E-07)
number of electron 674.0000016 magnetization -0.0055172
augmentation part 200.1639669 magnetization -0.0035975
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.247624 electrons x Angstroem
Tr[quadrupol] -14400.608991
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001794 eV
added-field ion interaction 17.786163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52505E-03 rms(broyden)= 0.52456E-03
rms(prec ) = 0.62460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
11.4008 4.8363 3.2406 2.5288 2.2058 1.6922 1.6922 1.8050 1.4150 1.1178
0.9226 0.9226 0.8678 0.7081 0.7081 0.7180 0.6976 0.6976 0.5438 0.5438
0.3853 0.3853 0.4185 0.3928 0.3546 0.3365 0.1604 0.1604 0.1630 0.1694
0.1798 0.1909 0.3099 0.3005 0.2879 0.2828 0.2696 0.2639 0.2441 0.2441
0.2334 0.2377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.43655193
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399835.62873767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46720291
PAW double counting = 62135.57180313 -60515.24810278
entropy T*S EENTRO = 0.00254794
eigenvalues EBANDS = -2646.11895677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22106316 eV
energy without entropy = -417.22361110 energy(sigma->0) = -417.22191248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2820
total energy-change (2. order) :-0.1325565E-04 (-0.2836234E-07)
number of electron 674.0000016 magnetization -0.0003227
augmentation part 200.1639348 magnetization 0.0010678
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.247560 electrons x Angstroem
Tr[quadrupol] -14400.575804
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001793 eV
added-field ion interaction 17.042952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27670E-03 rms(broyden)= 0.27576E-03
rms(prec ) = 0.30442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
11.3433 5.5355 3.2390 2.7793 2.3173 1.9543 1.4592 1.4592 1.3986 1.2205
0.9633 0.9633 0.8609 0.7724 0.7724 0.7798 0.7798 0.7185 0.5639 0.5398
0.5398 0.4154 0.4154 0.3572 0.3572 0.3562 0.1626 0.1626 0.1633 0.1695
0.1786 0.1894 0.3304 0.3106 0.3002 0.2827 0.2827 0.2304 0.2377 0.2462
0.2462 0.2646 0.2646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.69334182
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399835.75308057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46745203
PAW double counting = 62135.56068884 -60515.23686628
entropy T*S EENTRO = 0.00254651
eigenvalues EBANDS = -2645.25178691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22107642 eV
energy without entropy = -417.22362293 energy(sigma->0) = -417.22192526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.7893148E-05 (-0.5198563E-07)
number of electron 674.0000016 magnetization -0.0003227
augmentation part 200.1639348 magnetization 0.0010678
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.247315 electrons x Angstroem
Tr[quadrupol] -14400.580975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001789 eV
added-field ion interaction 17.026052 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.67644505
Ewald energy TEWEN = 350015.34599483
-Hartree energ DENC = -399835.91668632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46792743
PAW double counting = 62135.60918961 -60515.28534228
entropy T*S EENTRO = 0.00254505
eigenvalues EBANDS = -2645.07179100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22108431 eV
energy without entropy = -417.22362936 energy(sigma->0) = -417.22193266
--------------------------------------------------------------------------------------------------------
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 -74.0366 2 -74.0353 3 -74.0373 4 -74.0336 5 -74.0316
6 -74.0160 7 -74.0340 8 -74.0314 9 -74.0173 10 -74.0321
11 -74.0344 12 -74.0332 13 -74.0168 14 -74.0312 15 -74.0315
16 -74.0163 17 -74.5404 18 -74.5330 19 -74.5406 20 -74.5239
21 -74.5387 22 -74.5247 23 -74.5343 24 -74.5043 25 -74.5395
26 -74.5420 27 -74.5261 28 -74.5113 29 -74.5544 30 -74.5494
31 -74.5072 32 -74.5503 33 -74.5049 34 -74.4970 35 -74.5183
36 -74.5090 37 -74.5066 38 -74.5119 39 -74.5127 40 -74.5065
41 -74.5068 42 -74.5156 43 -74.5130 44 -74.5121 45 -74.5104
46 -74.5161 47 -74.5125 48 -74.5044 49 -74.0488 50 -73.9818
51 -74.3188 52 -73.9895 53 -73.9841 54 -74.0036 55 -73.9784
56 -74.0191 57 -73.9829 58 -73.9837 59 -73.9996 60 -74.0134
61 -74.0127 62 -73.9974 63 -74.0199 64 -74.0123 65 -41.5666
66 -41.3828 67 -40.1153 68 -40.8254 69 -78.2392 70 -77.3646
71 -75.7894 72 -75.9043 73 -94.1767
E-fermi : -0.3438 XC(G=0): -5.1723 alpha+bet : -5.3585
Fermi energy: -0.3438334403
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1750 1.00000
2 -22.4702 1.00000
3 -21.7069 1.00000
4 -20.3238 1.00000
5 -10.5005 1.00000
6 -10.2469 1.00000
7 -9.9709 1.00000
8 -9.7291 1.00000
9 -8.6184 1.00000
10 -8.1415 1.00000
11 -8.1364 1.00000
12 -8.1349 1.00000
13 -8.1310 1.00000
14 -8.1247 1.00000
15 -8.1235 1.00000
16 -7.8078 1.00000
17 -7.4893 1.00000
18 -7.4383 1.00000
19 -7.2299 1.00000
20 -7.2008 1.00000
21 -7.1968 1.00000
22 -7.1430 1.00000
23 -7.0575 1.00000
24 -7.0549 1.00000
25 -7.0540 1.00000
26 -7.0484 1.00000
27 -7.0463 1.00000
28 -7.0447 1.00000
29 -7.0432 1.00000
30 -7.0414 1.00000
31 -6.8809 1.00000
32 -6.5957 1.00000
33 -6.5923 1.00000
34 -6.5856 1.00000
35 -6.3061 1.00000
36 -6.2999 1.00000
37 -6.2992 1.00000
38 -6.2913 1.00000
39 -6.2901 1.00000
40 -6.2884 1.00000
41 -6.2868 1.00000
42 -6.2832 1.00000
43 -6.2821 1.00000
44 -6.2812 1.00000
45 -6.2809 1.00000
46 -6.2791 1.00000
47 -6.2780 1.00000
48 -6.2761 1.00000
49 -6.2725 1.00000
50 -6.2023 1.00000
51 -6.1930 1.00000
52 -6.1902 1.00000
53 -6.1618 1.00000
54 -6.1460 1.00000
55 -6.1350 1.00000
56 -6.1306 1.00000
57 -6.1264 1.00000
58 -6.1231 1.00000
59 -6.0712 1.00000
60 -6.0236 1.00000
61 -5.9372 1.00000
62 -5.9319 1.00000
63 -5.9282 1.00000
64 -5.9236 1.00000
65 -5.9209 1.00000
66 -5.9116 1.00000
67 -5.8299 1.00000
68 -5.8094 1.00000
69 -5.8070 1.00000
70 -5.8027 1.00000
71 -5.8008 1.00000
72 -5.7995 1.00000
73 -5.7429 1.00000
74 -5.4641 1.00000
75 -5.4565 1.00000
76 -5.4545 1.00000
77 -5.4532 1.00000
78 -5.4518 1.00000
79 -5.4492 1.00000
80 -5.3944 1.00000
81 -5.3721 1.00000
82 -5.3671 1.00000
83 -5.3101 1.00000
84 -5.3032 1.00000
85 -5.2996 1.00000
86 -5.2995 1.00000
87 -5.2986 1.00000
88 -5.2781 1.00000
89 -5.2637 1.00000
90 -5.2627 1.00000
91 -5.2583 1.00000
92 -5.2554 1.00000
93 -5.2512 1.00000
94 -5.2482 1.00000
95 -4.9793 1.00000
96 -4.8688 1.00000
97 -4.8567 1.00000
98 -4.8540 1.00000
99 -4.8505 1.00000
100 -4.8447 1.00000
101 -4.8184 1.00000
102 -4.7996 1.00000
103 -4.7980 1.00000
104 -4.7922 1.00000
105 -4.7900 1.00000
106 -4.7878 1.00000
107 -4.7868 1.00000
108 -4.7856 1.00000
109 -4.7811 1.00000
110 -4.7809 1.00000
111 -4.7772 1.00000
112 -4.7737 1.00000
113 -4.7312 1.00000
114 -4.6500 1.00000
115 -4.6443 1.00000
116 -4.6403 1.00000
117 -4.6377 1.00000
118 -4.6357 1.00000
119 -4.5707 1.00000
120 -4.3727 1.00000
121 -4.3612 1.00000
122 -4.3581 1.00000
123 -4.3553 1.00000
124 -4.3498 1.00000
125 -4.3486 1.00000
126 -4.3454 1.00000
127 -4.3426 1.00000
128 -4.3224 1.00000
129 -4.2644 1.00000
130 -4.2567 1.00000
131 -4.2492 1.00000
132 -4.2348 1.00000
133 -4.2072 1.00000
134 -4.2003 1.00000
135 -4.1911 1.00000
136 -4.1888 1.00000
137 -4.1856 1.00000
138 -4.1836 1.00000
139 -4.1497 1.00000
140 -4.0496 1.00000
141 -4.0422 1.00000
142 -4.0377 1.00000
143 -4.0346 1.00000
144 -4.0322 1.00000
145 -4.0275 1.00000
146 -4.0242 1.00000
147 -4.0197 1.00000
148 -4.0016 1.00000
149 -3.9151 1.00000
150 -3.9131 1.00000
151 -3.8196 1.00000
152 -3.8159 1.00000
153 -3.8112 1.00000
154 -3.8093 1.00000
155 -3.8050 1.00000
156 -3.7882 1.00000
157 -3.7339 1.00000
158 -3.7267 1.00000
159 -3.7231 1.00000
160 -3.5791 1.00000
161 -3.5647 1.00000
162 -3.5642 1.00000
163 -3.5615 1.00000
164 -3.5588 1.00000
165 -3.5499 1.00000
166 -3.4883 1.00000
167 -3.4763 1.00000
168 -3.4714 1.00000
169 -3.4686 1.00000
170 -3.4576 1.00000
171 -3.4523 1.00000
172 -3.4486 1.00000
173 -3.4461 1.00000
174 -3.4027 1.00000
175 -3.3982 1.00000
176 -3.3869 1.00000
177 -3.3779 1.00000
178 -3.3728 1.00000
179 -3.3713 1.00000
180 -3.3697 1.00000
181 -3.3675 1.00000
182 -3.3651 1.00000
183 -3.3634 1.00000
184 -3.3616 1.00000
185 -3.3607 1.00000
186 -3.3580 1.00000
187 -3.3532 1.00000
188 -3.3522 1.00000
189 -3.3469 1.00000
190 -3.3460 1.00000
191 -3.3428 1.00000
192 -3.3411 1.00000
193 -3.3262 1.00000
194 -3.2318 1.00000
195 -3.2284 1.00000
196 -3.2207 1.00000
197 -3.2186 1.00000
198 -3.2141 1.00000
199 -3.2125 1.00000
200 -3.1729 1.00000
201 -3.1676 1.00000
202 -3.1648 1.00000
203 -3.1529 1.00000
204 -3.1462 1.00000
205 -3.1404 1.00000
206 -3.1123 1.00000
207 -3.1041 1.00000
208 -3.0704 1.00000
209 -3.0679 1.00000
210 -3.0625 1.00000
211 -3.0446 1.00000
212 -3.0424 1.00000
213 -3.0385 1.00000
214 -3.0218 1.00000
215 -2.9972 1.00000
216 -2.9481 1.00000
217 -2.6669 1.00000
218 -2.6626 1.00000
219 -2.6615 1.00000
220 -2.6601 1.00000
221 -2.6575 1.00000
222 -2.6521 1.00000
223 -2.6320 1.00000
224 -2.5862 1.00000
225 -2.5840 1.00000
226 -2.5818 1.00000
227 -2.5782 1.00000
228 -2.5778 1.00000
229 -2.5740 1.00000
230 -2.5574 1.00000
231 -2.5536 1.00000
232 -2.5487 1.00000
233 -2.4763 1.00000
234 -2.4670 1.00000
235 -2.4416 1.00000
236 -2.3999 1.00000
237 -2.3957 1.00000
238 -2.3896 1.00000
239 -2.3880 1.00000
240 -2.3855 1.00000
241 -2.3764 1.00000
242 -2.3055 1.00000
243 -2.2886 1.00000
244 -2.2842 1.00000
245 -2.2796 1.00000
246 -2.2773 1.00000
247 -2.1835 1.00000
248 -2.0236 1.00000
249 -2.0155 1.00000
250 -2.0126 1.00000
251 -1.9943 1.00000
252 -1.9935 1.00000
253 -1.9918 1.00000
254 -1.9442 1.00000
255 -1.9297 1.00000
256 -1.9241 1.00000
257 -1.9131 1.00000
258 -1.9011 1.00000
259 -1.8969 1.00000
260 -1.8953 1.00000
261 -1.8940 1.00000
262 -1.8646 1.00000
263 -1.8636 1.00000
264 -1.8610 1.00000
265 -1.8588 1.00000
266 -1.8576 1.00000
267 -1.8523 1.00000
268 -1.7190 1.00000
269 -1.7158 1.00000
270 -1.7076 1.00000
271 -1.7071 1.00000
272 -1.6934 1.00000
273 -1.6766 1.00000
274 -1.6746 1.00000
275 -1.6318 1.00000
276 -1.6203 1.00000
277 -1.6156 1.00000
278 -1.6121 1.00000
279 -1.5925 1.00000
280 -1.5727 1.00000
281 -1.5709 1.00000
282 -1.5624 1.00000
283 -1.5589 1.00000
284 -1.5570 1.00000
285 -1.5547 1.00000
286 -1.5496 1.00000
287 -1.4483 1.00000
288 -1.4256 1.00000
289 -1.4253 1.00000
290 -1.4121 1.00000
291 -1.4096 1.00000
292 -1.4060 1.00000
293 -1.4037 1.00000
294 -1.3755 1.00000
295 -1.3089 1.00000
296 -1.3045 1.00000
297 -1.2923 1.00000
298 -1.1169 1.00000
299 -1.1117 1.00000
300 -1.0855 1.00000
301 -0.9156 1.00000
302 -0.9066 1.00000
303 -0.8855 1.00000
304 -0.8793 1.00000
305 -0.8766 1.00000
306 -0.8731 1.00000
307 -0.8312 1.00000
308 -0.8290 1.00000
309 -0.7962 1.00000
310 -0.6911 1.00000
311 -0.6844 1.00000
312 -0.6808 1.00000
313 -0.6755 1.00000
314 -0.6726 1.00000
315 -0.6080 1.00000
316 -0.5799 1.00000
317 -0.5706 1.00000
318 -0.5072 1.00002
319 -0.4827 1.00031
320 -0.4806 1.00038
321 -0.4731 1.00078
322 -0.3761 0.93904
323 -0.3660 0.83698
324 -0.3212 0.15754
325 -0.3184 0.12465
326 -0.3044 0.01294
327 -0.3030 0.00579
328 -0.3015 -0.00100
329 -0.2991 -0.01042
330 -0.2988 -0.01162
331 -0.2954 -0.02146
332 -0.2930 -0.02679
333 -0.2922 -0.02817
334 -0.2910 -0.03003
335 -0.2728 -0.03099
336 -0.2562 -0.01630
337 -0.2533 -0.01403
338 -0.2507 -0.01214
339 -0.1028 -0.00000
340 -0.0993 -0.00000
341 -0.0863 -0.00000
342 -0.0782 -0.00000
343 -0.0764 -0.00000
344 -0.0736 -0.00000
345 -0.0698 -0.00000
346 -0.0695 -0.00000
347 -0.0513 -0.00000
348 -0.0498 -0.00000
349 -0.0457 -0.00000
350 -0.0419 -0.00000
351 -0.0394 -0.00000
352 -0.0368 -0.00000
353 0.0963 -0.00000
354 0.2178 -0.00000
355 0.2200 -0.00000
356 0.2240 -0.00000
357 0.2457 -0.00000
358 0.2475 -0.00000
359 0.2583 -0.00000
360 0.3596 -0.00000
361 0.5932 -0.00000
362 0.5975 -0.00000
363 0.6505 -0.00000
364 1.7075 0.00000
365 1.7086 0.00000
366 1.7104 0.00000
367 1.7127 0.00000
368 1.7139 0.00000
369 1.7146 0.00000
370 1.9230 0.00000
371 1.9951 0.00000
372 2.0239 0.00000
373 2.0327 0.00000
374 2.0461 0.00000
375 2.0494 0.00000
376 2.0586 0.00000
377 2.0632 0.00000
378 2.1808 0.00000
379 2.2274 0.00000
380 2.2308 0.00000
381 2.2398 0.00000
382 2.2467 0.00000
383 2.2527 0.00000
384 2.2797 0.00000
385 2.3736 0.00000
386 2.3802 0.00000
387 2.4081 0.00000
388 2.4403 0.00000
389 2.7265 0.00000
390 2.7330 0.00000
391 2.7385 0.00000
392 3.3336 0.00000
393 3.3581 0.00000
394 3.3627 0.00000
395 3.3701 0.00000
396 3.3852 0.00000
397 3.4712 0.00000
398 4.0679 0.00000
399 4.1640 0.00000
400 4.2415 0.00000
401 4.3424 0.00000
402 4.3677 0.00000
403 4.4348 0.00000
404 4.6376 0.00000
405 5.1015 0.00000
406 5.1691 0.00000
407 5.1847 0.00000
408 5.2031 0.00000
409 5.2324 0.00000
410 5.2434 0.00000
411 5.2547 0.00000
412 5.3284 0.00000
413 5.4401 0.00000
414 5.5960 0.00000
415 5.6211 0.00000
416 5.6929 0.00000
417 5.7185 0.00000
418 5.7500 0.00000
419 5.7751 0.00000
420 5.8992 0.00000
421 5.9683 0.00000
422 6.0334 0.00000
423 6.0670 0.00000
424 6.1864 0.00000
425 6.2273 0.00000
426 6.2756 0.00000
427 6.2961 0.00000
428 6.3438 0.00000
429 6.3634 0.00000
430 6.5236 0.00000
431 6.6691 0.00000
432 6.7536 0.00000
433 6.7774 0.00000
434 6.8174 0.00000
435 6.8522 0.00000
436 6.9058 0.00000
437 6.9943 0.00000
438 7.0275 0.00000
439 7.0380 0.00000
440 7.0428 0.00000
441 7.1040 0.00000
442 7.2026 0.00000
443 7.2464 0.00000
444 7.2807 0.00000
445 7.3792 0.00000
446 7.4130 0.00000
447 7.4447 0.00000
448 7.4789 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1749 1.00000
2 -22.4700 1.00000
3 -21.7067 1.00000
4 -20.3237 1.00000
5 -10.5003 1.00000
6 -10.2468 1.00000
7 -9.7357 1.00000
8 -9.7208 1.00000
9 -9.0478 1.00000
10 -8.4400 1.00000
11 -8.4370 1.00000
12 -8.3790 1.00000
13 -7.8283 1.00000
14 -7.7202 1.00000
15 -7.5488 1.00000
16 -7.5463 1.00000
17 -7.4176 1.00000
18 -7.2534 1.00000
19 -7.2405 1.00000
20 -7.2111 1.00000
21 -7.2086 1.00000
22 -7.2058 1.00000
23 -7.0528 1.00000
24 -7.0299 1.00000
25 -6.9797 1.00000
26 -6.9536 1.00000
27 -6.8709 1.00000
28 -6.8671 1.00000
29 -6.8290 1.00000
30 -6.8064 1.00000
31 -6.7988 1.00000
32 -6.7072 1.00000
33 -6.6959 1.00000
34 -6.6627 1.00000
35 -6.5895 1.00000
36 -6.5846 1.00000
37 -6.5703 1.00000
38 -6.4811 1.00000
39 -6.4690 1.00000
40 -6.4653 1.00000
41 -6.4466 1.00000
42 -6.4416 1.00000
43 -6.3433 1.00000
44 -6.3376 1.00000
45 -6.3207 1.00000
46 -6.2874 1.00000
47 -6.2275 1.00000
48 -6.2255 1.00000
49 -6.1721 1.00000
50 -6.1616 1.00000
51 -6.1479 1.00000
52 -6.1324 1.00000
53 -6.1200 1.00000
54 -6.1167 1.00000
55 -6.1101 1.00000
56 -6.0834 1.00000
57 -6.0746 1.00000
58 -6.0685 1.00000
59 -6.0608 1.00000
60 -6.0562 1.00000
61 -6.0530 1.00000
62 -6.0510 1.00000
63 -6.0412 1.00000
64 -6.0066 1.00000
65 -5.9762 1.00000
66 -5.9694 1.00000
67 -5.9014 1.00000
68 -5.8962 1.00000
69 -5.8458 1.00000
70 -5.8341 1.00000
71 -5.8006 1.00000
72 -5.7686 1.00000
73 -5.7274 1.00000
74 -5.7204 1.00000
75 -5.7191 1.00000
76 -5.6698 1.00000
77 -5.6389 1.00000
78 -5.6315 1.00000
79 -5.5222 1.00000
80 -5.5190 1.00000
81 -5.4136 1.00000
82 -5.4070 1.00000
83 -5.3576 1.00000
84 -5.3509 1.00000
85 -5.3230 1.00000
86 -5.3010 1.00000
87 -5.2879 1.00000
88 -5.1973 1.00000
89 -5.1923 1.00000
90 -5.1796 1.00000
91 -5.1747 1.00000
92 -5.1389 1.00000
93 -5.1188 1.00000
94 -5.1146 1.00000
95 -5.1048 1.00000
96 -5.0677 1.00000
97 -5.0161 1.00000
98 -5.0043 1.00000
99 -4.9711 1.00000
100 -4.9431 1.00000
101 -4.9134 1.00000
102 -4.8996 1.00000
103 -4.8858 1.00000
104 -4.8623 1.00000
105 -4.8547 1.00000
106 -4.8398 1.00000
107 -4.8292 1.00000
108 -4.7932 1.00000
109 -4.7366 1.00000
110 -4.7269 1.00000
111 -4.7063 1.00000
112 -4.6851 1.00000
113 -4.6711 1.00000
114 -4.6561 1.00000
115 -4.6165 1.00000
116 -4.6037 1.00000
117 -4.5722 1.00000
118 -4.4798 1.00000
119 -4.4758 1.00000
120 -4.4506 1.00000
121 -4.4376 1.00000
122 -4.4269 1.00000
123 -4.3606 1.00000
124 -4.3551 1.00000
125 -4.2941 1.00000
126 -4.2719 1.00000
127 -4.2667 1.00000
128 -4.2657 1.00000
129 -4.2576 1.00000
130 -4.2415 1.00000
131 -4.2115 1.00000
132 -4.1689 1.00000
133 -4.1638 1.00000
134 -4.1619 1.00000
135 -4.1516 1.00000
136 -4.1412 1.00000
137 -4.1085 1.00000
138 -4.1065 1.00000
139 -4.0935 1.00000
140 -4.0711 1.00000
141 -4.0661 1.00000
142 -4.0367 1.00000
143 -4.0341 1.00000
144 -4.0040 1.00000
145 -3.9798 1.00000
146 -3.9578 1.00000
147 -3.8834 1.00000
148 -3.8701 1.00000
149 -3.8613 1.00000
150 -3.8561 1.00000
151 -3.8468 1.00000
152 -3.8441 1.00000
153 -3.8230 1.00000
154 -3.7828 1.00000
155 -3.7749 1.00000
156 -3.7503 1.00000
157 -3.7322 1.00000
158 -3.7266 1.00000
159 -3.7114 1.00000
160 -3.7042 1.00000
161 -3.6680 1.00000
162 -3.6633 1.00000
163 -3.6593 1.00000
164 -3.6462 1.00000
165 -3.6426 1.00000
166 -3.6306 1.00000
167 -3.6073 1.00000
168 -3.6001 1.00000
169 -3.5962 1.00000
170 -3.5492 1.00000
171 -3.5422 1.00000
172 -3.5255 1.00000
173 -3.5118 1.00000
174 -3.5065 1.00000
175 -3.4984 1.00000
176 -3.4766 1.00000
177 -3.4711 1.00000
178 -3.4608 1.00000
179 -3.4560 1.00000
180 -3.4508 1.00000
181 -3.3974 1.00000
182 -3.3855 1.00000
183 -3.3624 1.00000
184 -3.3518 1.00000
185 -3.3412 1.00000
186 -3.3319 1.00000
187 -3.3240 1.00000
188 -3.3183 1.00000
189 -3.3080 1.00000
190 -3.3054 1.00000
191 -3.2958 1.00000
192 -3.2863 1.00000
193 -3.2700 1.00000
194 -3.2682 1.00000
195 -3.2537 1.00000
196 -3.2405 1.00000
197 -3.2116 1.00000
198 -3.1939 1.00000
199 -3.1276 1.00000
200 -3.1105 1.00000
201 -3.0915 1.00000
202 -3.0728 1.00000
203 -3.0151 1.00000
204 -3.0067 1.00000
205 -2.9967 1.00000
206 -2.9913 1.00000
207 -2.9813 1.00000
208 -2.9667 1.00000
209 -2.8954 1.00000
210 -2.8779 1.00000
211 -2.8739 1.00000
212 -2.8673 1.00000
213 -2.8602 1.00000
214 -2.7234 1.00000
215 -2.7140 1.00000
216 -2.7091 1.00000
217 -2.7006 1.00000
218 -2.6842 1.00000
219 -2.6636 1.00000
220 -2.6326 1.00000
221 -2.5515 1.00000
222 -2.5430 1.00000
223 -2.5382 1.00000
224 -2.5336 1.00000
225 -2.5273 1.00000
226 -2.5229 1.00000
227 -2.5189 1.00000
228 -2.5147 1.00000
229 -2.5127 1.00000
230 -2.5059 1.00000
231 -2.4980 1.00000
232 -2.4761 1.00000
233 -2.4452 1.00000
234 -2.4384 1.00000
235 -2.4264 1.00000
236 -2.4193 1.00000
237 -2.3392 1.00000
238 -2.3324 1.00000
239 -2.3231 1.00000
240 -2.3144 1.00000
241 -2.2797 1.00000
242 -2.2557 1.00000
243 -2.2507 1.00000
244 -2.1931 1.00000
245 -2.1456 1.00000
246 -2.1254 1.00000
247 -2.1220 1.00000
248 -2.0837 1.00000
249 -2.0695 1.00000
250 -2.0507 1.00000
251 -2.0453 1.00000
252 -1.9551 1.00000
253 -1.9467 1.00000
254 -1.9386 1.00000
255 -1.9268 1.00000
256 -1.8707 1.00000
257 -1.8636 1.00000
258 -1.7974 1.00000
259 -1.7480 1.00000
260 -1.7434 1.00000
261 -1.7362 1.00000
262 -1.7273 1.00000
263 -1.7159 1.00000
264 -1.7072 1.00000
265 -1.6915 1.00000
266 -1.6706 1.00000
267 -1.6031 1.00000
268 -1.5716 1.00000
269 -1.5565 1.00000
270 -1.5517 1.00000
271 -1.5493 1.00000
272 -1.5344 1.00000
273 -1.5218 1.00000
274 -1.4877 1.00000
275 -1.4780 1.00000
276 -1.4624 1.00000
277 -1.4546 1.00000
278 -1.4495 1.00000
279 -1.4450 1.00000
280 -1.4384 1.00000
281 -1.4196 1.00000
282 -1.4102 1.00000
283 -1.3957 1.00000
284 -1.3825 1.00000
285 -1.3576 1.00000
286 -1.3422 1.00000
287 -1.3310 1.00000
288 -1.2911 1.00000
289 -1.2761 1.00000
290 -1.2616 1.00000
291 -1.2570 1.00000
292 -1.2036 1.00000
293 -1.1970 1.00000
294 -1.1913 1.00000
295 -1.1894 1.00000
296 -1.1639 1.00000
297 -1.1316 1.00000
298 -1.0332 1.00000
299 -1.0188 1.00000
300 -0.9962 1.00000
301 -0.9835 1.00000
302 -0.9712 1.00000
303 -0.9648 1.00000
304 -0.9459 1.00000
305 -0.9199 1.00000
306 -0.8990 1.00000
307 -0.8605 1.00000
308 -0.8563 1.00000
309 -0.8347 1.00000
310 -0.7923 1.00000
311 -0.7824 1.00000
312 -0.7804 1.00000
313 -0.7575 1.00000
314 -0.7306 1.00000
315 -0.7119 1.00000
316 -0.7093 1.00000
317 -0.6658 1.00000
318 -0.6601 1.00000
319 -0.6520 1.00000
320 -0.6465 1.00000
321 -0.6006 1.00000
322 -0.5957 1.00000
323 -0.5632 1.00000
324 -0.5522 1.00000
325 -0.5337 1.00000
326 -0.5288 1.00000
327 -0.5256 1.00000
328 -0.5207 1.00000
329 -0.5121 1.00001
330 -0.4842 1.00026
331 -0.4800 1.00040
332 -0.4736 1.00075
333 -0.4712 1.00093
334 -0.4524 1.00443
335 -0.4492 1.00558
336 -0.4006 1.03409
337 -0.3642 0.81483
338 -0.3409 0.45128
339 -0.3318 0.30299
340 -0.3196 0.13788
341 -0.2798 -0.03500
342 -0.2752 -0.03275
343 -0.2693 -0.02809
344 -0.2680 -0.02688
345 -0.2582 -0.01800
346 -0.2548 -0.01516
347 -0.2379 -0.00535
348 -0.2370 -0.00500
349 -0.1115 -0.00000
350 -0.0869 -0.00000
351 -0.0774 -0.00000
352 -0.0388 -0.00000
353 -0.0297 -0.00000
354 -0.0144 -0.00000
355 -0.0080 -0.00000
356 -0.0003 -0.00000
357 0.1966 -0.00000
358 0.3047 -0.00000
359 0.3217 -0.00000
360 0.3247 -0.00000
361 0.4348 -0.00000
362 0.4822 -0.00000
363 0.4937 -0.00000
364 0.5026 -0.00000
365 0.6051 -0.00000
366 1.1439 0.00000
367 1.2517 0.00000
368 1.2596 0.00000
369 1.3332 0.00000
370 1.4463 0.00000
371 1.5398 0.00000
372 1.5892 0.00000
373 1.6271 0.00000
374 1.6293 0.00000
375 1.7264 0.00000
376 1.8345 0.00000
377 1.9478 0.00000
378 1.9605 0.00000
379 2.1265 0.00000
380 2.1379 0.00000
381 2.3260 0.00000
382 2.6181 0.00000
383 2.6380 0.00000
384 2.6554 0.00000
385 2.6903 0.00000
386 2.8410 0.00000
387 2.9645 0.00000
388 3.1715 0.00000
389 3.1732 0.00000
390 3.2131 0.00000
391 3.2365 0.00000
392 3.6435 0.00000
393 3.6834 0.00000
394 3.7697 0.00000
395 3.8352 0.00000
396 3.9080 0.00000
397 3.9520 0.00000
398 3.9797 0.00000
399 4.0949 0.00000
400 4.1158 0.00000
401 4.5655 0.00000
402 4.8854 0.00000
403 4.9060 0.00000
404 4.9314 0.00000
405 5.0759 0.00000
406 5.1220 0.00000
407 5.1669 0.00000
408 5.2302 0.00000
409 5.2812 0.00000
410 5.3146 0.00000
411 5.3396 0.00000
412 5.4096 0.00000
413 5.5781 0.00000
414 5.6152 0.00000
415 5.6542 0.00000
416 5.7302 0.00000
417 5.7896 0.00000
418 5.7963 0.00000
419 5.8263 0.00000
420 5.8410 0.00000
421 5.8457 0.00000
422 5.8568 0.00000
423 5.9011 0.00000
424 5.9383 0.00000
425 5.9792 0.00000
426 6.0708 0.00000
427 6.1967 0.00000
428 6.2346 0.00000
429 6.3648 0.00000
430 6.4079 0.00000
431 6.4544 0.00000
432 6.5342 0.00000
433 6.5834 0.00000
434 6.6017 0.00000
435 6.6177 0.00000
436 6.6477 0.00000
437 6.6560 0.00000
438 6.6852 0.00000
439 6.7437 0.00000
440 6.7757 0.00000
441 6.7953 0.00000
442 6.8361 0.00000
443 6.8818 0.00000
444 6.9490 0.00000
445 7.0712 0.00000
446 7.1431 0.00000
447 7.2101 0.00000
448 7.3142 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1749 1.00000
2 -22.4700 1.00000
3 -21.7067 1.00000
4 -20.3238 1.00000
5 -10.5004 1.00000
6 -10.2467 1.00000
7 -9.7335 1.00000
8 -9.7228 1.00000
9 -9.0480 1.00000
10 -8.4404 1.00000
11 -8.4362 1.00000
12 -8.3790 1.00000
13 -7.8259 1.00000
14 -7.7243 1.00000
15 -7.5483 1.00000
16 -7.5456 1.00000
17 -7.4197 1.00000
18 -7.2529 1.00000
19 -7.2399 1.00000
20 -7.2123 1.00000
21 -7.2074 1.00000
22 -7.2070 1.00000
23 -7.0494 1.00000
24 -7.0293 1.00000
25 -6.9803 1.00000
26 -6.9541 1.00000
27 -6.8713 1.00000
28 -6.8667 1.00000
29 -6.8286 1.00000
30 -6.8060 1.00000
31 -6.7983 1.00000
32 -6.7078 1.00000
33 -6.6968 1.00000
34 -6.6634 1.00000
35 -6.5899 1.00000
36 -6.5844 1.00000
37 -6.5730 1.00000
38 -6.4818 1.00000
39 -6.4692 1.00000
40 -6.4650 1.00000
41 -6.4472 1.00000
42 -6.4405 1.00000
43 -6.3453 1.00000
44 -6.3372 1.00000
45 -6.3208 1.00000
46 -6.2870 1.00000
47 -6.2264 1.00000
48 -6.2227 1.00000
49 -6.1700 1.00000
50 -6.1598 1.00000
51 -6.1487 1.00000
52 -6.1322 1.00000
53 -6.1199 1.00000
54 -6.1168 1.00000
55 -6.1108 1.00000
56 -6.0853 1.00000
57 -6.0751 1.00000
58 -6.0666 1.00000
59 -6.0604 1.00000
60 -6.0550 1.00000
61 -6.0527 1.00000
62 -6.0492 1.00000
63 -6.0384 1.00000
64 -6.0078 1.00000
65 -5.9750 1.00000
66 -5.9725 1.00000
67 -5.9018 1.00000
68 -5.8966 1.00000
69 -5.8482 1.00000
70 -5.8338 1.00000
71 -5.8002 1.00000
72 -5.7684 1.00000
73 -5.7272 1.00000
74 -5.7199 1.00000
75 -5.7168 1.00000
76 -5.6685 1.00000
77 -5.6407 1.00000
78 -5.6325 1.00000
79 -5.5233 1.00000
80 -5.5195 1.00000
81 -5.4119 1.00000
82 -5.4088 1.00000
83 -5.3550 1.00000
84 -5.3508 1.00000
85 -5.3170 1.00000
86 -5.3013 1.00000
87 -5.2957 1.00000
88 -5.1976 1.00000
89 -5.1927 1.00000
90 -5.1804 1.00000
91 -5.1741 1.00000
92 -5.1290 1.00000
93 -5.1198 1.00000
94 -5.1061 1.00000
95 -5.1042 1.00000
96 -5.0892 1.00000
97 -5.0102 1.00000
98 -5.0031 1.00000
99 -4.9630 1.00000
100 -4.9437 1.00000
101 -4.9331 1.00000
102 -4.9023 1.00000
103 -4.8806 1.00000
104 -4.8603 1.00000
105 -4.8575 1.00000
106 -4.8438 1.00000
107 -4.8303 1.00000
108 -4.7706 1.00000
109 -4.7325 1.00000
110 -4.7288 1.00000
111 -4.7063 1.00000
112 -4.6940 1.00000
113 -4.6759 1.00000
114 -4.6535 1.00000
115 -4.6186 1.00000
116 -4.6073 1.00000
117 -4.5750 1.00000
118 -4.4801 1.00000
119 -4.4754 1.00000
120 -4.4628 1.00000
121 -4.4376 1.00000
122 -4.4222 1.00000
123 -4.3604 1.00000
124 -4.3470 1.00000
125 -4.2911 1.00000
126 -4.2743 1.00000
127 -4.2651 1.00000
128 -4.2595 1.00000
129 -4.2450 1.00000
130 -4.2389 1.00000
131 -4.2247 1.00000
132 -4.1687 1.00000
133 -4.1640 1.00000
134 -4.1590 1.00000
135 -4.1582 1.00000
136 -4.1388 1.00000
137 -4.1087 1.00000
138 -4.1030 1.00000
139 -4.0926 1.00000
140 -4.0775 1.00000
141 -4.0603 1.00000
142 -4.0392 1.00000
143 -4.0301 1.00000
144 -3.9940 1.00000
145 -3.9768 1.00000
146 -3.9679 1.00000
147 -3.8814 1.00000
148 -3.8708 1.00000
149 -3.8592 1.00000
150 -3.8560 1.00000
151 -3.8471 1.00000
152 -3.8451 1.00000
153 -3.8207 1.00000
154 -3.7809 1.00000
155 -3.7752 1.00000
156 -3.7513 1.00000
157 -3.7330 1.00000
158 -3.7282 1.00000
159 -3.7118 1.00000
160 -3.7042 1.00000
161 -3.6717 1.00000
162 -3.6649 1.00000
163 -3.6604 1.00000
164 -3.6491 1.00000
165 -3.6420 1.00000
166 -3.6322 1.00000
167 -3.6120 1.00000
168 -3.6048 1.00000
169 -3.5999 1.00000
170 -3.5495 1.00000
171 -3.5434 1.00000
172 -3.5213 1.00000
173 -3.5155 1.00000
174 -3.5071 1.00000
175 -3.5025 1.00000
176 -3.4790 1.00000
177 -3.4775 1.00000
178 -3.4624 1.00000
179 -3.4587 1.00000
180 -3.4518 1.00000
181 -3.3958 1.00000
182 -3.3842 1.00000
183 -3.3630 1.00000
184 -3.3488 1.00000
185 -3.3450 1.00000
186 -3.3318 1.00000
187 -3.3227 1.00000
188 -3.3181 1.00000
189 -3.3076 1.00000
190 -3.2991 1.00000
191 -3.2925 1.00000
192 -3.2804 1.00000
193 -3.2712 1.00000
194 -3.2648 1.00000
195 -3.2555 1.00000
196 -3.2439 1.00000
197 -3.2086 1.00000
198 -3.1935 1.00000
199 -3.1276 1.00000
200 -3.1050 1.00000
201 -3.0897 1.00000
202 -3.0839 1.00000
203 -3.0171 1.00000
204 -3.0045 1.00000
205 -3.0004 1.00000
206 -2.9902 1.00000
207 -2.9842 1.00000
208 -2.9576 1.00000
209 -2.8951 1.00000
210 -2.8780 1.00000
211 -2.8713 1.00000
212 -2.8648 1.00000
213 -2.8558 1.00000
214 -2.7236 1.00000
215 -2.7163 1.00000
216 -2.7093 1.00000
217 -2.7025 1.00000
218 -2.6920 1.00000
219 -2.6617 1.00000
220 -2.6325 1.00000
221 -2.5526 1.00000
222 -2.5434 1.00000
223 -2.5401 1.00000
224 -2.5340 1.00000
225 -2.5261 1.00000
226 -2.5220 1.00000
227 -2.5192 1.00000
228 -2.5172 1.00000
229 -2.5149 1.00000
230 -2.5123 1.00000
231 -2.4904 1.00000
232 -2.4776 1.00000
233 -2.4479 1.00000
234 -2.4359 1.00000
235 -2.4267 1.00000
236 -2.4173 1.00000
237 -2.3344 1.00000
238 -2.3295 1.00000
239 -2.3254 1.00000
240 -2.3237 1.00000
241 -2.2746 1.00000
242 -2.2550 1.00000
243 -2.2410 1.00000
244 -2.1883 1.00000
245 -2.1467 1.00000
246 -2.1289 1.00000
247 -2.1242 1.00000
248 -2.0797 1.00000
249 -2.0701 1.00000
250 -2.0490 1.00000
251 -2.0450 1.00000
252 -1.9522 1.00000
253 -1.9470 1.00000
254 -1.9451 1.00000
255 -1.9268 1.00000
256 -1.8679 1.00000
257 -1.8639 1.00000
258 -1.7957 1.00000
259 -1.7546 1.00000
260 -1.7427 1.00000
261 -1.7329 1.00000
262 -1.7297 1.00000
263 -1.7147 1.00000
264 -1.7072 1.00000
265 -1.6874 1.00000
266 -1.6713 1.00000
267 -1.6054 1.00000
268 -1.5739 1.00000
269 -1.5570 1.00000
270 -1.5521 1.00000
271 -1.5456 1.00000
272 -1.5374 1.00000
273 -1.5174 1.00000
274 -1.4867 1.00000
275 -1.4767 1.00000
276 -1.4656 1.00000
277 -1.4571 1.00000
278 -1.4517 1.00000
279 -1.4447 1.00000
280 -1.4366 1.00000
281 -1.4190 1.00000
282 -1.4127 1.00000
283 -1.3976 1.00000
284 -1.3813 1.00000
285 -1.3587 1.00000
286 -1.3397 1.00000
287 -1.3335 1.00000
288 -1.2924 1.00000
289 -1.2718 1.00000
290 -1.2619 1.00000
291 -1.2561 1.00000
292 -1.2009 1.00000
293 -1.1976 1.00000
294 -1.1913 1.00000
295 -1.1894 1.00000
296 -1.1642 1.00000
297 -1.1333 1.00000
298 -1.0323 1.00000
299 -1.0193 1.00000
300 -0.9929 1.00000
301 -0.9842 1.00000
302 -0.9696 1.00000
303 -0.9661 1.00000
304 -0.9473 1.00000
305 -0.9215 1.00000
306 -0.8969 1.00000
307 -0.8650 1.00000
308 -0.8576 1.00000
309 -0.8339 1.00000
310 -0.7934 1.00000
311 -0.7815 1.00000
312 -0.7802 1.00000
313 -0.7567 1.00000
314 -0.7311 1.00000
315 -0.7127 1.00000
316 -0.7071 1.00000
317 -0.6646 1.00000
318 -0.6605 1.00000
319 -0.6519 1.00000
320 -0.6488 1.00000
321 -0.6013 1.00000
322 -0.5949 1.00000
323 -0.5626 1.00000
324 -0.5558 1.00000
325 -0.5336 1.00000
326 -0.5293 1.00000
327 -0.5243 1.00000
328 -0.5219 1.00000
329 -0.5123 1.00001
330 -0.4822 1.00032
331 -0.4791 1.00044
332 -0.4749 1.00066
333 -0.4712 1.00094
334 -0.4512 1.00483
335 -0.4460 1.00695
336 -0.3995 1.03325
337 -0.3617 0.78142
338 -0.3387 0.41387
339 -0.3300 0.27618
340 -0.3175 0.11543
341 -0.2789 -0.03470
342 -0.2745 -0.03222
343 -0.2685 -0.02739
344 -0.2659 -0.02498
345 -0.2590 -0.01869
346 -0.2537 -0.01432
347 -0.2388 -0.00569
348 -0.2360 -0.00466
349 -0.1111 -0.00000
350 -0.0869 -0.00000
351 -0.0780 -0.00000
352 -0.0414 -0.00000
353 -0.0319 -0.00000
354 -0.0161 -0.00000
355 -0.0084 -0.00000
356 -0.0009 -0.00000
357 0.2000 -0.00000
358 0.3056 -0.00000
359 0.3211 -0.00000
360 0.3250 -0.00000
361 0.4327 -0.00000
362 0.4830 -0.00000
363 0.4927 -0.00000
364 0.5055 -0.00000
365 0.6063 -0.00000
366 1.1410 0.00000
367 1.2518 0.00000
368 1.2598 0.00000
369 1.3386 0.00000
370 1.4415 0.00000
371 1.5376 0.00000
372 1.5852 0.00000
373 1.6271 0.00000
374 1.6289 0.00000
375 1.7236 0.00000
376 1.8419 0.00000
377 1.9483 0.00000
378 1.9567 0.00000
379 2.1283 0.00000
380 2.1341 0.00000
381 2.3240 0.00000
382 2.6193 0.00000
383 2.6406 0.00000
384 2.6456 0.00000
385 2.6979 0.00000
386 2.8475 0.00000
387 2.9440 0.00000
388 3.1722 0.00000
389 3.1735 0.00000
390 3.2113 0.00000
391 3.2395 0.00000
392 3.6372 0.00000
393 3.6827 0.00000
394 3.7978 0.00000
395 3.8332 0.00000
396 3.8936 0.00000
397 3.9508 0.00000
398 3.9958 0.00000
399 4.0975 0.00000
400 4.1117 0.00000
401 4.5281 0.00000
402 4.9007 0.00000
403 4.9057 0.00000
404 4.9692 0.00000
405 5.0734 0.00000
406 5.1028 0.00000
407 5.1138 0.00000
408 5.2595 0.00000
409 5.2864 0.00000
410 5.3161 0.00000
411 5.3825 0.00000
412 5.4180 0.00000
413 5.5803 0.00000
414 5.6056 0.00000
415 5.6617 0.00000
416 5.7156 0.00000
417 5.7855 0.00000
418 5.8130 0.00000
419 5.8352 0.00000
420 5.8390 0.00000
421 5.8491 0.00000
422 5.8641 0.00000
423 5.9053 0.00000
424 5.9553 0.00000
425 5.9854 0.00000
426 6.0452 0.00000
427 6.1899 0.00000
428 6.2575 0.00000
429 6.3247 0.00000
430 6.3802 0.00000
431 6.4432 0.00000
432 6.4698 0.00000
433 6.5715 0.00000
434 6.6149 0.00000
435 6.6323 0.00000
436 6.6425 0.00000
437 6.6676 0.00000
438 6.6960 0.00000
439 6.7365 0.00000
440 6.7618 0.00000
441 6.8046 0.00000
442 6.8181 0.00000
443 6.8856 0.00000
444 7.0071 0.00000
445 7.0870 0.00000
446 7.1196 0.00000
447 7.1989 0.00000
448 7.2746 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1749 1.00000
2 -22.4700 1.00000
3 -21.7067 1.00000
4 -20.3238 1.00000
5 -10.5004 1.00000
6 -10.2468 1.00000
7 -9.7340 1.00000
8 -9.7225 1.00000
9 -9.0486 1.00000
10 -8.4383 1.00000
11 -8.4363 1.00000
12 -8.3796 1.00000
13 -7.8303 1.00000
14 -7.7186 1.00000
15 -7.5484 1.00000
16 -7.5444 1.00000
17 -7.4209 1.00000
18 -7.2538 1.00000
19 -7.2402 1.00000
20 -7.2119 1.00000
21 -7.2101 1.00000
22 -7.2069 1.00000
23 -7.0583 1.00000
24 -7.0265 1.00000
25 -6.9787 1.00000
26 -6.9531 1.00000
27 -6.8697 1.00000
28 -6.8684 1.00000
29 -6.8293 1.00000
30 -6.8043 1.00000
31 -6.7954 1.00000
32 -6.7085 1.00000
33 -6.6984 1.00000
34 -6.6626 1.00000
35 -6.5874 1.00000
36 -6.5852 1.00000
37 -6.5718 1.00000
38 -6.4777 1.00000
39 -6.4695 1.00000
40 -6.4677 1.00000
41 -6.4480 1.00000
42 -6.4450 1.00000
43 -6.3423 1.00000
44 -6.3403 1.00000
45 -6.3204 1.00000
46 -6.2864 1.00000
47 -6.2279 1.00000
48 -6.2234 1.00000
49 -6.1653 1.00000
50 -6.1572 1.00000
51 -6.1479 1.00000
52 -6.1300 1.00000
53 -6.1195 1.00000
54 -6.1167 1.00000
55 -6.1079 1.00000
56 -6.0853 1.00000
57 -6.0780 1.00000
58 -6.0661 1.00000
59 -6.0608 1.00000
60 -6.0546 1.00000
61 -6.0523 1.00000
62 -6.0499 1.00000
63 -6.0395 1.00000
64 -6.0048 1.00000
65 -5.9773 1.00000
66 -5.9681 1.00000
67 -5.9023 1.00000
68 -5.8957 1.00000
69 -5.8498 1.00000
70 -5.8364 1.00000
71 -5.8007 1.00000
72 -5.7653 1.00000
73 -5.7256 1.00000
74 -5.7203 1.00000
75 -5.7169 1.00000
76 -5.6677 1.00000
77 -5.6424 1.00000
78 -5.6343 1.00000
79 -5.5198 1.00000
80 -5.5178 1.00000
81 -5.4123 1.00000
82 -5.4071 1.00000
83 -5.3665 1.00000
84 -5.3547 1.00000
85 -5.3193 1.00000
86 -5.3020 1.00000
87 -5.2877 1.00000
88 -5.2036 1.00000
89 -5.1923 1.00000
90 -5.1829 1.00000
91 -5.1786 1.00000
92 -5.1336 1.00000
93 -5.1228 1.00000
94 -5.1114 1.00000
95 -5.1028 1.00000
96 -5.0672 1.00000
97 -5.0232 1.00000
98 -5.0077 1.00000
99 -4.9687 1.00000
100 -4.9459 1.00000
101 -4.9012 1.00000
102 -4.8894 1.00000
103 -4.8821 1.00000
104 -4.8595 1.00000
105 -4.8542 1.00000
106 -4.8385 1.00000
107 -4.8309 1.00000
108 -4.7952 1.00000
109 -4.7355 1.00000
110 -4.7269 1.00000
111 -4.7077 1.00000
112 -4.7036 1.00000
113 -4.6761 1.00000
114 -4.6530 1.00000
115 -4.6188 1.00000
116 -4.6000 1.00000
117 -4.5648 1.00000
118 -4.4836 1.00000
119 -4.4783 1.00000
120 -4.4725 1.00000
121 -4.4357 1.00000
122 -4.4237 1.00000
123 -4.3556 1.00000
124 -4.3418 1.00000
125 -4.2863 1.00000
126 -4.2717 1.00000
127 -4.2632 1.00000
128 -4.2604 1.00000
129 -4.2435 1.00000
130 -4.2402 1.00000
131 -4.2228 1.00000
132 -4.1650 1.00000
133 -4.1634 1.00000
134 -4.1532 1.00000
135 -4.1512 1.00000
136 -4.1443 1.00000
137 -4.1051 1.00000
138 -4.0996 1.00000
139 -4.0928 1.00000
140 -4.0808 1.00000
141 -4.0657 1.00000
142 -4.0434 1.00000
143 -4.0375 1.00000
144 -4.0042 1.00000
145 -3.9841 1.00000
146 -3.9653 1.00000
147 -3.8810 1.00000
148 -3.8670 1.00000
149 -3.8604 1.00000
150 -3.8545 1.00000
151 -3.8462 1.00000
152 -3.8425 1.00000
153 -3.8210 1.00000
154 -3.7742 1.00000
155 -3.7718 1.00000
156 -3.7518 1.00000
157 -3.7375 1.00000
158 -3.7332 1.00000
159 -3.7110 1.00000
160 -3.7016 1.00000
161 -3.6767 1.00000
162 -3.6672 1.00000
163 -3.6624 1.00000
164 -3.6523 1.00000
165 -3.6447 1.00000
166 -3.6355 1.00000
167 -3.6205 1.00000
168 -3.6095 1.00000
169 -3.5998 1.00000
170 -3.5536 1.00000
171 -3.5473 1.00000
172 -3.5248 1.00000
173 -3.5177 1.00000
174 -3.5064 1.00000
175 -3.5003 1.00000
176 -3.4845 1.00000
177 -3.4795 1.00000
178 -3.4652 1.00000
179 -3.4603 1.00000
180 -3.4517 1.00000
181 -3.3953 1.00000
182 -3.3869 1.00000
183 -3.3645 1.00000
184 -3.3446 1.00000
185 -3.3392 1.00000
186 -3.3312 1.00000
187 -3.3223 1.00000
188 -3.3110 1.00000
189 -3.3053 1.00000
190 -3.3020 1.00000
191 -3.2822 1.00000
192 -3.2730 1.00000
193 -3.2659 1.00000
194 -3.2645 1.00000
195 -3.2529 1.00000
196 -3.2422 1.00000
197 -3.2164 1.00000
198 -3.1931 1.00000
199 -3.1274 1.00000
200 -3.0941 1.00000
201 -3.0926 1.00000
202 -3.0791 1.00000
203 -3.0158 1.00000
204 -3.0079 1.00000
205 -3.0020 1.00000
206 -2.9876 1.00000
207 -2.9803 1.00000
208 -2.9667 1.00000
209 -2.8974 1.00000
210 -2.8791 1.00000
211 -2.8768 1.00000
212 -2.8697 1.00000
213 -2.8539 1.00000
214 -2.7213 1.00000
215 -2.7169 1.00000
216 -2.7091 1.00000
217 -2.7033 1.00000
218 -2.6976 1.00000
219 -2.6509 1.00000
220 -2.6331 1.00000
221 -2.5593 1.00000
222 -2.5448 1.00000
223 -2.5342 1.00000
224 -2.5330 1.00000
225 -2.5257 1.00000
226 -2.5219 1.00000
227 -2.5189 1.00000
228 -2.5168 1.00000
229 -2.5131 1.00000
230 -2.5109 1.00000
231 -2.4870 1.00000
232 -2.4783 1.00000
233 -2.4438 1.00000
234 -2.4344 1.00000
235 -2.4253 1.00000
236 -2.4154 1.00000
237 -2.3385 1.00000
238 -2.3321 1.00000
239 -2.3255 1.00000
240 -2.3218 1.00000
241 -2.2752 1.00000
242 -2.2503 1.00000
243 -2.2424 1.00000
244 -2.1895 1.00000
245 -2.1485 1.00000
246 -2.1292 1.00000
247 -2.1213 1.00000
248 -2.0711 1.00000
249 -2.0684 1.00000
250 -2.0563 1.00000
251 -2.0436 1.00000
252 -1.9525 1.00000
253 -1.9502 1.00000
254 -1.9407 1.00000
255 -1.9273 1.00000
256 -1.8673 1.00000
257 -1.8615 1.00000
258 -1.7897 1.00000
259 -1.7565 1.00000
260 -1.7474 1.00000
261 -1.7404 1.00000
262 -1.7255 1.00000
263 -1.7190 1.00000
264 -1.7058 1.00000
265 -1.6947 1.00000
266 -1.6714 1.00000
267 -1.5999 1.00000
268 -1.5667 1.00000
269 -1.5619 1.00000
270 -1.5488 1.00000
271 -1.5455 1.00000
272 -1.5419 1.00000
273 -1.5267 1.00000
274 -1.4831 1.00000
275 -1.4790 1.00000
276 -1.4629 1.00000
277 -1.4533 1.00000
278 -1.4471 1.00000
279 -1.4449 1.00000
280 -1.4362 1.00000
281 -1.4187 1.00000
282 -1.4135 1.00000
283 -1.3969 1.00000
284 -1.3796 1.00000
285 -1.3566 1.00000
286 -1.3419 1.00000
287 -1.3333 1.00000
288 -1.2950 1.00000
289 -1.2764 1.00000
290 -1.2606 1.00000
291 -1.2583 1.00000
292 -1.1996 1.00000
293 -1.1966 1.00000
294 -1.1911 1.00000
295 -1.1873 1.00000
296 -1.1643 1.00000
297 -1.1325 1.00000
298 -1.0316 1.00000
299 -1.0201 1.00000
300 -1.0007 1.00000
301 -0.9828 1.00000
302 -0.9693 1.00000
303 -0.9664 1.00000
304 -0.9390 1.00000
305 -0.9207 1.00000
306 -0.8996 1.00000
307 -0.8655 1.00000
308 -0.8549 1.00000
309 -0.8338 1.00000
310 -0.7931 1.00000
311 -0.7809 1.00000
312 -0.7799 1.00000
313 -0.7577 1.00000
314 -0.7319 1.00000
315 -0.7129 1.00000
316 -0.7100 1.00000
317 -0.6624 1.00000
318 -0.6590 1.00000
319 -0.6550 1.00000
320 -0.6503 1.00000
321 -0.6015 1.00000
322 -0.5955 1.00000
323 -0.5636 1.00000
324 -0.5544 1.00000
325 -0.5382 1.00000
326 -0.5306 1.00000
327 -0.5264 1.00000
328 -0.5213 1.00000
329 -0.5103 1.00001
330 -0.4821 1.00033
331 -0.4772 1.00053
332 -0.4731 1.00078
333 -0.4712 1.00093
334 -0.4502 1.00517
335 -0.4458 1.00700
336 -0.4015 1.03457
337 -0.3576 0.72419
338 -0.3363 0.37482
339 -0.3250 0.20439
340 -0.3197 0.13987
341 -0.2771 -0.03389
342 -0.2701 -0.02874
343 -0.2668 -0.02580
344 -0.2640 -0.02323
345 -0.2564 -0.01652
346 -0.2500 -0.01165
347 -0.2386 -0.00563
348 -0.2353 -0.00445
349 -0.1079 -0.00000
350 -0.0870 -0.00000
351 -0.0712 -0.00000
352 -0.0487 -0.00000
353 -0.0350 -0.00000
354 -0.0207 -0.00000
355 -0.0087 -0.00000
356 -0.0061 -0.00000
357 0.1985 -0.00000
358 0.3107 -0.00000
359 0.3220 -0.00000
360 0.3248 -0.00000
361 0.4281 -0.00000
362 0.4780 -0.00000
363 0.4932 -0.00000
364 0.5039 -0.00000
365 0.6055 -0.00000
366 1.1429 0.00000
367 1.2564 0.00000
368 1.2596 0.00000
369 1.3293 0.00000
370 1.4380 0.00000
371 1.5340 0.00000
372 1.5937 0.00000
373 1.6262 0.00000
374 1.6287 0.00000
375 1.7209 0.00000
376 1.8491 0.00000
377 1.9469 0.00000
378 1.9525 0.00000
379 2.1262 0.00000
380 2.1333 0.00000
381 2.3233 0.00000
382 2.6209 0.00000
383 2.6350 0.00000
384 2.6586 0.00000
385 2.6870 0.00000
386 2.8273 0.00000
387 2.9678 0.00000
388 3.1726 0.00000
389 3.1752 0.00000
390 3.2077 0.00000
391 3.2385 0.00000
392 3.6373 0.00000
393 3.6975 0.00000
394 3.7681 0.00000
395 3.8196 0.00000
396 3.9158 0.00000
397 3.9495 0.00000
398 3.9790 0.00000
399 4.0916 0.00000
400 4.1257 0.00000
401 4.5528 0.00000
402 4.8905 0.00000
403 4.9081 0.00000
404 4.9515 0.00000
405 5.0774 0.00000
406 5.1186 0.00000
407 5.1627 0.00000
408 5.2453 0.00000
409 5.2848 0.00000
410 5.3278 0.00000
411 5.3528 0.00000
412 5.4189 0.00000
413 5.5799 0.00000
414 5.6114 0.00000
415 5.6470 0.00000
416 5.6992 0.00000
417 5.7730 0.00000
418 5.8045 0.00000
419 5.8325 0.00000
420 5.8412 0.00000
421 5.8481 0.00000
422 5.8638 0.00000
423 5.8857 0.00000
424 5.9360 0.00000
425 5.9734 0.00000
426 6.0416 0.00000
427 6.1779 0.00000
428 6.2720 0.00000
429 6.3303 0.00000
430 6.3697 0.00000
431 6.4511 0.00000
432 6.5337 0.00000
433 6.5754 0.00000
434 6.5888 0.00000
435 6.6295 0.00000
436 6.6458 0.00000
437 6.6549 0.00000
438 6.7055 0.00000
439 6.7512 0.00000
440 6.7712 0.00000
441 6.7799 0.00000
442 6.8681 0.00000
443 6.9099 0.00000
444 7.0441 0.00000
445 7.0940 0.00000
446 7.1204 0.00000
447 7.2308 0.00000
448 7.2684 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1749 1.00000
2 -22.4701 1.00000
3 -21.7068 1.00000
4 -20.3238 1.00000
5 -10.5004 1.00000
6 -10.2468 1.00000
7 -9.7294 1.00000
8 -9.2679 1.00000
9 -9.2652 1.00000
10 -9.2553 1.00000
11 -7.9757 1.00000
12 -7.9304 1.00000
13 -7.9256 1.00000
14 -7.7733 1.00000
15 -7.5723 1.00000
16 -7.5634 1.00000
17 -7.5571 1.00000
18 -7.1402 1.00000
19 -7.0956 1.00000
20 -7.0917 1.00000
21 -7.0876 1.00000
22 -7.0818 1.00000
23 -7.0743 1.00000
24 -6.9832 1.00000
25 -6.8094 1.00000
26 -6.8075 1.00000
27 -6.7996 1.00000
28 -6.7890 1.00000
29 -6.7825 1.00000
30 -6.7653 1.00000
31 -6.7312 1.00000
32 -6.7260 1.00000
33 -6.7243 1.00000
34 -6.7216 1.00000
35 -6.7193 1.00000
36 -6.7130 1.00000
37 -6.5921 1.00000
38 -6.5879 1.00000
39 -6.5832 1.00000
40 -6.5782 1.00000
41 -6.5718 1.00000
42 -6.5654 1.00000
43 -6.5293 1.00000
44 -6.5260 1.00000
45 -6.5171 1.00000
46 -6.2879 1.00000
47 -6.2858 1.00000
48 -6.2803 1.00000
49 -6.2780 1.00000
50 -6.2714 1.00000
51 -6.2647 1.00000
52 -6.1774 1.00000
53 -6.1516 1.00000
54 -6.1454 1.00000
55 -6.1387 1.00000
56 -6.0919 1.00000
57 -6.0909 1.00000
58 -6.0886 1.00000
59 -6.0874 1.00000
60 -6.0859 1.00000
61 -6.0443 1.00000
62 -5.9992 1.00000
63 -5.8430 1.00000
64 -5.8116 1.00000
65 -5.7978 1.00000
66 -5.7876 1.00000
67 -5.7825 1.00000
68 -5.7797 1.00000
69 -5.7789 1.00000
70 -5.7742 1.00000
71 -5.7711 1.00000
72 -5.7505 1.00000
73 -5.7350 1.00000
74 -5.7313 1.00000
75 -5.6924 1.00000
76 -5.6566 1.00000
77 -5.6544 1.00000
78 -5.6499 1.00000
79 -5.6265 1.00000
80 -5.6237 1.00000
81 -5.6170 1.00000
82 -5.5234 1.00000
83 -5.5205 1.00000
84 -5.5006 1.00000
85 -5.3105 1.00000
86 -5.3003 1.00000
87 -5.2933 1.00000
88 -5.2197 1.00000
89 -5.1771 1.00000
90 -5.1754 1.00000
91 -5.1711 1.00000
92 -5.1687 1.00000
93 -5.1674 1.00000
94 -5.1635 1.00000
95 -5.1559 1.00000
96 -5.1475 1.00000
97 -5.1399 1.00000
98 -5.1059 1.00000
99 -5.0197 1.00000
100 -5.0130 1.00000
101 -5.0111 1.00000
102 -4.9241 1.00000
103 -4.9003 1.00000
104 -4.8281 1.00000
105 -4.8223 1.00000
106 -4.8193 1.00000
107 -4.8063 1.00000
108 -4.7967 1.00000
109 -4.7902 1.00000
110 -4.7426 1.00000
111 -4.6597 1.00000
112 -4.6574 1.00000
113 -4.6381 1.00000
114 -4.5393 1.00000
115 -4.5342 1.00000
116 -4.5157 1.00000
117 -4.4400 1.00000
118 -4.4370 1.00000
119 -4.4348 1.00000
120 -4.4315 1.00000
121 -4.4295 1.00000
122 -4.4246 1.00000
123 -4.4244 1.00000
124 -4.4210 1.00000
125 -4.4162 1.00000
126 -4.4129 1.00000
127 -4.4121 1.00000
128 -4.3838 1.00000
129 -4.2589 1.00000
130 -4.1531 1.00000
131 -4.1299 1.00000
132 -4.1247 1.00000
133 -4.1088 1.00000
134 -4.1070 1.00000
135 -4.0996 1.00000
136 -4.0938 1.00000
137 -4.0883 1.00000
138 -4.0715 1.00000
139 -4.0592 1.00000
140 -4.0340 1.00000
141 -3.9604 1.00000
142 -3.9562 1.00000
143 -3.9472 1.00000
144 -3.9442 1.00000
145 -3.9373 1.00000
146 -3.9353 1.00000
147 -3.8670 1.00000
148 -3.8621 1.00000
149 -3.8597 1.00000
150 -3.8576 1.00000
151 -3.8561 1.00000
152 -3.8552 1.00000
153 -3.8452 1.00000
154 -3.8318 1.00000
155 -3.8251 1.00000
156 -3.7930 1.00000
157 -3.7828 1.00000
158 -3.7778 1.00000
159 -3.7764 1.00000
160 -3.7613 1.00000
161 -3.7549 1.00000
162 -3.7163 1.00000
163 -3.7049 1.00000
164 -3.6921 1.00000
165 -3.6337 1.00000
166 -3.6313 1.00000
167 -3.5936 1.00000
168 -3.5744 1.00000
169 -3.5706 1.00000
170 -3.5666 1.00000
171 -3.5653 1.00000
172 -3.5595 1.00000
173 -3.5559 1.00000
174 -3.5530 1.00000
175 -3.5489 1.00000
176 -3.5420 1.00000
177 -3.5290 1.00000
178 -3.5258 1.00000
179 -3.5114 1.00000
180 -3.4722 1.00000
181 -3.4696 1.00000
182 -3.4667 1.00000
183 -3.4205 1.00000
184 -3.4148 1.00000
185 -3.4025 1.00000
186 -3.3899 1.00000
187 -3.3875 1.00000
188 -3.3730 1.00000
189 -3.3333 1.00000
190 -3.3254 1.00000
191 -3.2638 1.00000
192 -3.2532 1.00000
193 -3.2326 1.00000
194 -3.2269 1.00000
195 -3.2165 1.00000
196 -3.1438 1.00000
197 -3.1309 1.00000
198 -3.1279 1.00000
199 -3.1230 1.00000
200 -3.1158 1.00000
201 -3.1125 1.00000
202 -3.0949 1.00000
203 -3.0592 1.00000
204 -3.0473 1.00000
205 -3.0233 1.00000
206 -2.9766 1.00000
207 -2.9578 1.00000
208 -2.9538 1.00000
209 -2.8601 1.00000
210 -2.8302 1.00000
211 -2.8254 1.00000
212 -2.6356 1.00000
213 -2.5796 1.00000
214 -2.5696 1.00000
215 -2.5560 1.00000
216 -2.5119 1.00000
217 -2.5050 1.00000
218 -2.5030 1.00000
219 -2.4964 1.00000
220 -2.4923 1.00000
221 -2.4873 1.00000
222 -2.4586 1.00000
223 -2.4521 1.00000
224 -2.4423 1.00000
225 -2.4033 1.00000
226 -2.3935 1.00000
227 -2.3828 1.00000
228 -2.3659 1.00000
229 -2.3569 1.00000
230 -2.3490 1.00000
231 -2.3400 1.00000
232 -2.3361 1.00000
233 -2.3285 1.00000
234 -2.3171 1.00000
235 -2.3086 1.00000
236 -2.2962 1.00000
237 -2.2914 1.00000
238 -2.2226 1.00000
239 -2.2163 1.00000
240 -2.2084 1.00000
241 -2.2000 1.00000
242 -2.1990 1.00000
243 -2.1956 1.00000
244 -2.1853 1.00000
245 -2.1704 1.00000
246 -2.1300 1.00000
247 -2.0735 1.00000
248 -2.0708 1.00000
249 -2.0621 1.00000
250 -2.0569 1.00000
251 -2.0542 1.00000
252 -2.0433 1.00000
253 -2.0313 1.00000
254 -2.0088 1.00000
255 -2.0034 1.00000
256 -1.9869 1.00000
257 -1.9833 1.00000
258 -1.9627 1.00000
259 -1.9578 1.00000
260 -1.9527 1.00000
261 -1.7523 1.00000
262 -1.7238 1.00000
263 -1.7061 1.00000
264 -1.6135 1.00000
265 -1.6093 1.00000
266 -1.6043 1.00000
267 -1.5776 1.00000
268 -1.5612 1.00000
269 -1.5535 1.00000
270 -1.5489 1.00000
271 -1.5456 1.00000
272 -1.5212 1.00000
273 -1.5116 1.00000
274 -1.4546 1.00000
275 -1.4457 1.00000
276 -1.4309 1.00000
277 -1.3478 1.00000
278 -1.3380 1.00000
279 -1.3312 1.00000
280 -1.3270 1.00000
281 -1.3222 1.00000
282 -1.3171 1.00000
283 -1.3138 1.00000
284 -1.3076 1.00000
285 -1.2798 1.00000
286 -1.2295 1.00000
287 -1.2084 1.00000
288 -1.1964 1.00000
289 -1.1863 1.00000
290 -1.1815 1.00000
291 -1.1748 1.00000
292 -1.1656 1.00000
293 -1.1557 1.00000
294 -1.1535 1.00000
295 -1.1514 1.00000
296 -1.1469 1.00000
297 -1.1299 1.00000
298 -1.1215 1.00000
299 -1.1196 1.00000
300 -1.1131 1.00000
301 -1.0724 1.00000
302 -1.0605 1.00000
303 -1.0294 1.00000
304 -0.9545 1.00000
305 -0.8889 1.00000
306 -0.8800 1.00000
307 -0.8705 1.00000
308 -0.8586 1.00000
309 -0.8547 1.00000
310 -0.8072 1.00000
311 -0.7689 1.00000
312 -0.7613 1.00000
313 -0.7526 1.00000
314 -0.6917 1.00000
315 -0.6803 1.00000
316 -0.6779 1.00000
317 -0.6737 1.00000
318 -0.6694 1.00000
319 -0.6508 1.00000
320 -0.6487 1.00000
321 -0.6400 1.00000
322 -0.6232 1.00000
323 -0.5874 1.00000
324 -0.5795 1.00000
325 -0.5753 1.00000
326 -0.5714 1.00000
327 -0.5645 1.00000
328 -0.5564 1.00000
329 -0.5488 1.00000
330 -0.5431 1.00000
331 -0.5318 1.00000
332 -0.5278 1.00000
333 -0.5253 1.00000
334 -0.5213 1.00000
335 -0.5179 1.00000
336 -0.5094 1.00001
337 -0.5057 1.00002
338 -0.5025 1.00003
339 -0.5001 1.00005
340 -0.4771 1.00054
341 -0.4690 1.00114
342 -0.4630 1.00192
343 -0.3543 0.67285
344 -0.2404 -0.00636
345 -0.2330 -0.00374
346 -0.2310 -0.00319
347 -0.2242 -0.00185
348 -0.2208 -0.00138
349 -0.2024 -0.00023
350 -0.1778 -0.00001
351 -0.1769 -0.00001
352 -0.1405 -0.00000
353 0.0889 -0.00000
354 0.0917 -0.00000
355 0.1063 -0.00000
356 0.1100 -0.00000
357 0.1109 -0.00000
358 0.1176 -0.00000
359 0.3132 -0.00000
360 0.3230 -0.00000
361 0.3321 -0.00000
362 0.3358 -0.00000
363 0.3398 -0.00000
364 0.3409 -0.00000
365 0.4502 -0.00000
366 0.4679 -0.00000
367 0.5378 -0.00000
368 0.8563 -0.00000
369 0.8750 -0.00000
370 0.9827 -0.00000
371 1.3658 0.00000
372 1.3764 0.00000
373 1.3866 0.00000
374 1.3979 0.00000
375 1.4015 0.00000
376 1.5521 0.00000
377 2.2308 0.00000
378 2.4233 0.00000
379 2.4426 0.00000
380 2.4800 0.00000
381 2.5526 0.00000
382 2.5929 0.00000
383 2.7178 0.00000
384 2.9428 0.00000
385 2.9467 0.00000
386 2.9489 0.00000
387 3.4121 0.00000
388 3.4169 0.00000
389 3.4248 0.00000
390 3.6391 0.00000
391 3.6504 0.00000
392 3.6694 0.00000
393 3.6903 0.00000
394 3.6979 0.00000
395 3.8322 0.00000
396 3.8779 0.00000
397 3.8871 0.00000
398 3.8989 0.00000
399 4.2886 0.00000
400 4.2976 0.00000
401 4.3084 0.00000
402 4.5392 0.00000
403 4.5698 0.00000
404 4.5945 0.00000
405 4.6119 0.00000
406 4.8179 0.00000
407 5.0092 0.00000
408 5.1507 0.00000
409 5.2499 0.00000
410 5.2909 0.00000
411 5.3823 0.00000
412 5.5288 0.00000
413 5.6312 0.00000
414 5.6430 0.00000
415 5.6785 0.00000
416 5.7117 0.00000
417 5.7610 0.00000
418 5.7856 0.00000
419 5.8574 0.00000
420 5.8849 0.00000
421 5.9323 0.00000
422 6.0458 0.00000
423 6.0956 0.00000
424 6.1682 0.00000
425 6.2638 0.00000
426 6.2951 0.00000
427 6.3221 0.00000
428 6.3557 0.00000
429 6.3828 0.00000
430 6.3989 0.00000
431 6.4378 0.00000
432 6.4727 0.00000
433 6.4860 0.00000
434 6.4953 0.00000
435 6.5299 0.00000
436 6.5725 0.00000
437 6.6541 0.00000
438 6.6924 0.00000
439 6.8112 0.00000
440 6.8480 0.00000
441 6.8738 0.00000
442 6.9549 0.00000
443 7.1810 0.00000
444 7.2540 0.00000
445 7.3136 0.00000
446 7.4289 0.00000
447 7.5110 0.00000
448 7.6387 0.00000
Fermi energy: -0.3438334403
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1750 1.00000
2 -22.4702 1.00000
3 -21.7069 1.00000
4 -20.3238 1.00000
5 -10.5005 1.00000
6 -10.2469 1.00000
7 -9.9709 1.00000
8 -9.7291 1.00000
9 -8.6184 1.00000
10 -8.1416 1.00000
11 -8.1364 1.00000
12 -8.1349 1.00000
13 -8.1310 1.00000
14 -8.1247 1.00000
15 -8.1235 1.00000
16 -7.8078 1.00000
17 -7.4893 1.00000
18 -7.4383 1.00000
19 -7.2299 1.00000
20 -7.2009 1.00000
21 -7.1968 1.00000
22 -7.1430 1.00000
23 -7.0575 1.00000
24 -7.0549 1.00000
25 -7.0540 1.00000
26 -7.0484 1.00000
27 -7.0464 1.00000
28 -7.0447 1.00000
29 -7.0432 1.00000
30 -7.0414 1.00000
31 -6.8809 1.00000
32 -6.5957 1.00000
33 -6.5924 1.00000
34 -6.5856 1.00000
35 -6.3061 1.00000
36 -6.2999 1.00000
37 -6.2992 1.00000
38 -6.2913 1.00000
39 -6.2901 1.00000
40 -6.2884 1.00000
41 -6.2868 1.00000
42 -6.2833 1.00000
43 -6.2821 1.00000
44 -6.2812 1.00000
45 -6.2809 1.00000
46 -6.2791 1.00000
47 -6.2780 1.00000
48 -6.2761 1.00000
49 -6.2725 1.00000
50 -6.2023 1.00000
51 -6.1930 1.00000
52 -6.1902 1.00000
53 -6.1618 1.00000
54 -6.1460 1.00000
55 -6.1350 1.00000
56 -6.1306 1.00000
57 -6.1264 1.00000
58 -6.1231 1.00000
59 -6.0713 1.00000
60 -6.0236 1.00000
61 -5.9372 1.00000
62 -5.9319 1.00000
63 -5.9282 1.00000
64 -5.9236 1.00000
65 -5.9209 1.00000
66 -5.9116 1.00000
67 -5.8300 1.00000
68 -5.8094 1.00000
69 -5.8070 1.00000
70 -5.8027 1.00000
71 -5.8008 1.00000
72 -5.7995 1.00000
73 -5.7429 1.00000
74 -5.4641 1.00000
75 -5.4565 1.00000
76 -5.4545 1.00000
77 -5.4532 1.00000
78 -5.4518 1.00000
79 -5.4492 1.00000
80 -5.3944 1.00000
81 -5.3721 1.00000
82 -5.3671 1.00000
83 -5.3101 1.00000
84 -5.3032 1.00000
85 -5.2996 1.00000
86 -5.2995 1.00000
87 -5.2987 1.00000
88 -5.2781 1.00000
89 -5.2637 1.00000
90 -5.2627 1.00000
91 -5.2583 1.00000
92 -5.2554 1.00000
93 -5.2512 1.00000
94 -5.2482 1.00000
95 -4.9793 1.00000
96 -4.8688 1.00000
97 -4.8567 1.00000
98 -4.8540 1.00000
99 -4.8505 1.00000
100 -4.8447 1.00000
101 -4.8184 1.00000
102 -4.7996 1.00000
103 -4.7980 1.00000
104 -4.7922 1.00000
105 -4.7900 1.00000
106 -4.7878 1.00000
107 -4.7868 1.00000
108 -4.7856 1.00000
109 -4.7811 1.00000
110 -4.7809 1.00000
111 -4.7772 1.00000
112 -4.7737 1.00000
113 -4.7313 1.00000
114 -4.6500 1.00000
115 -4.6443 1.00000
116 -4.6404 1.00000
117 -4.6377 1.00000
118 -4.6357 1.00000
119 -4.5707 1.00000
120 -4.3727 1.00000
121 -4.3612 1.00000
122 -4.3581 1.00000
123 -4.3553 1.00000
124 -4.3498 1.00000
125 -4.3486 1.00000
126 -4.3454 1.00000
127 -4.3426 1.00000
128 -4.3224 1.00000
129 -4.2644 1.00000
130 -4.2567 1.00000
131 -4.2492 1.00000
132 -4.2348 1.00000
133 -4.2072 1.00000
134 -4.2003 1.00000
135 -4.1911 1.00000
136 -4.1888 1.00000
137 -4.1856 1.00000
138 -4.1836 1.00000
139 -4.1497 1.00000
140 -4.0496 1.00000
141 -4.0422 1.00000
142 -4.0377 1.00000
143 -4.0346 1.00000
144 -4.0322 1.00000
145 -4.0275 1.00000
146 -4.0242 1.00000
147 -4.0197 1.00000
148 -4.0016 1.00000
149 -3.9151 1.00000
150 -3.9131 1.00000
151 -3.8196 1.00000
152 -3.8159 1.00000
153 -3.8112 1.00000
154 -3.8093 1.00000
155 -3.8050 1.00000
156 -3.7883 1.00000
157 -3.7339 1.00000
158 -3.7268 1.00000
159 -3.7231 1.00000
160 -3.5792 1.00000
161 -3.5647 1.00000
162 -3.5642 1.00000
163 -3.5615 1.00000
164 -3.5588 1.00000
165 -3.5499 1.00000
166 -3.4883 1.00000
167 -3.4764 1.00000
168 -3.4714 1.00000
169 -3.4686 1.00000
170 -3.4576 1.00000
171 -3.4523 1.00000
172 -3.4487 1.00000
173 -3.4461 1.00000
174 -3.4027 1.00000
175 -3.3982 1.00000
176 -3.3869 1.00000
177 -3.3779 1.00000
178 -3.3728 1.00000
179 -3.3713 1.00000
180 -3.3697 1.00000
181 -3.3675 1.00000
182 -3.3652 1.00000
183 -3.3634 1.00000
184 -3.3616 1.00000
185 -3.3607 1.00000
186 -3.3580 1.00000
187 -3.3532 1.00000
188 -3.3522 1.00000
189 -3.3469 1.00000
190 -3.3460 1.00000
191 -3.3428 1.00000
192 -3.3411 1.00000
193 -3.3262 1.00000
194 -3.2318 1.00000
195 -3.2284 1.00000
196 -3.2207 1.00000
197 -3.2187 1.00000
198 -3.2141 1.00000
199 -3.2125 1.00000
200 -3.1729 1.00000
201 -3.1676 1.00000
202 -3.1648 1.00000
203 -3.1529 1.00000
204 -3.1463 1.00000
205 -3.1404 1.00000
206 -3.1123 1.00000
207 -3.1041 1.00000
208 -3.0704 1.00000
209 -3.0679 1.00000
210 -3.0625 1.00000
211 -3.0446 1.00000
212 -3.0424 1.00000
213 -3.0385 1.00000
214 -3.0218 1.00000
215 -2.9972 1.00000
216 -2.9482 1.00000
217 -2.6669 1.00000
218 -2.6626 1.00000
219 -2.6615 1.00000
220 -2.6601 1.00000
221 -2.6575 1.00000
222 -2.6521 1.00000
223 -2.6320 1.00000
224 -2.5862 1.00000
225 -2.5840 1.00000
226 -2.5818 1.00000
227 -2.5782 1.00000
228 -2.5778 1.00000
229 -2.5740 1.00000
230 -2.5574 1.00000
231 -2.5536 1.00000
232 -2.5487 1.00000
233 -2.4763 1.00000
234 -2.4670 1.00000
235 -2.4416 1.00000
236 -2.3999 1.00000
237 -2.3957 1.00000
238 -2.3895 1.00000
239 -2.3880 1.00000
240 -2.3855 1.00000
241 -2.3764 1.00000
242 -2.3055 1.00000
243 -2.2886 1.00000
244 -2.2842 1.00000
245 -2.2796 1.00000
246 -2.2773 1.00000
247 -2.1835 1.00000
248 -2.0236 1.00000
249 -2.0155 1.00000
250 -2.0126 1.00000
251 -1.9943 1.00000
252 -1.9935 1.00000
253 -1.9918 1.00000
254 -1.9442 1.00000
255 -1.9297 1.00000
256 -1.9241 1.00000
257 -1.9131 1.00000
258 -1.9011 1.00000
259 -1.8970 1.00000
260 -1.8953 1.00000
261 -1.8940 1.00000
262 -1.8646 1.00000
263 -1.8636 1.00000
264 -1.8610 1.00000
265 -1.8589 1.00000
266 -1.8576 1.00000
267 -1.8523 1.00000
268 -1.7190 1.00000
269 -1.7158 1.00000
270 -1.7076 1.00000
271 -1.7071 1.00000
272 -1.6934 1.00000
273 -1.6766 1.00000
274 -1.6746 1.00000
275 -1.6318 1.00000
276 -1.6204 1.00000
277 -1.6156 1.00000
278 -1.6121 1.00000
279 -1.5925 1.00000
280 -1.5727 1.00000
281 -1.5710 1.00000
282 -1.5624 1.00000
283 -1.5589 1.00000
284 -1.5570 1.00000
285 -1.5547 1.00000
286 -1.5496 1.00000
287 -1.4483 1.00000
288 -1.4256 1.00000
289 -1.4253 1.00000
290 -1.4121 1.00000
291 -1.4097 1.00000
292 -1.4060 1.00000
293 -1.4038 1.00000
294 -1.3755 1.00000
295 -1.3089 1.00000
296 -1.3045 1.00000
297 -1.2923 1.00000
298 -1.1169 1.00000
299 -1.1118 1.00000
300 -1.0855 1.00000
301 -0.9156 1.00000
302 -0.9066 1.00000
303 -0.8855 1.00000
304 -0.8793 1.00000
305 -0.8766 1.00000
306 -0.8731 1.00000
307 -0.8312 1.00000
308 -0.8291 1.00000
309 -0.7961 1.00000
310 -0.6911 1.00000
311 -0.6844 1.00000
312 -0.6808 1.00000
313 -0.6755 1.00000
314 -0.6726 1.00000
315 -0.6080 1.00000
316 -0.5799 1.00000
317 -0.5706 1.00000
318 -0.5072 1.00002
319 -0.4827 1.00031
320 -0.4806 1.00038
321 -0.4731 1.00078
322 -0.3761 0.93913
323 -0.3660 0.83711
324 -0.3213 0.15771
325 -0.3184 0.12482
326 -0.3044 0.01296
327 -0.3030 0.00580
328 -0.3015 -0.00098
329 -0.2991 -0.01041
330 -0.2988 -0.01161
331 -0.2954 -0.02145
332 -0.2930 -0.02677
333 -0.2922 -0.02816
334 -0.2910 -0.03003
335 -0.2728 -0.03099
336 -0.2562 -0.01630
337 -0.2533 -0.01402
338 -0.2507 -0.01214
339 -0.1028 -0.00000
340 -0.0993 -0.00000
341 -0.0863 -0.00000
342 -0.0782 -0.00000
343 -0.0764 -0.00000
344 -0.0736 -0.00000
345 -0.0698 -0.00000
346 -0.0695 -0.00000
347 -0.0513 -0.00000
348 -0.0498 -0.00000
349 -0.0457 -0.00000
350 -0.0419 -0.00000
351 -0.0394 -0.00000
352 -0.0368 -0.00000
353 0.0963 -0.00000
354 0.2177 -0.00000
355 0.2200 -0.00000
356 0.2240 -0.00000
357 0.2457 -0.00000
358 0.2475 -0.00000
359 0.2583 -0.00000
360 0.3596 -0.00000
361 0.5932 -0.00000
362 0.5975 -0.00000
363 0.6505 -0.00000
364 1.7075 0.00000
365 1.7086 0.00000
366 1.7104 0.00000
367 1.7127 0.00000
368 1.7139 0.00000
369 1.7146 0.00000
370 1.9230 0.00000
371 1.9951 0.00000
372 2.0239 0.00000
373 2.0327 0.00000
374 2.0461 0.00000
375 2.0494 0.00000
376 2.0586 0.00000
377 2.0632 0.00000
378 2.1808 0.00000
379 2.2274 0.00000
380 2.2308 0.00000
381 2.2398 0.00000
382 2.2467 0.00000
383 2.2527 0.00000
384 2.2797 0.00000
385 2.3736 0.00000
386 2.3802 0.00000
387 2.4081 0.00000
388 2.4403 0.00000
389 2.7265 0.00000
390 2.7330 0.00000
391 2.7385 0.00000
392 3.3336 0.00000
393 3.3581 0.00000
394 3.3627 0.00000
395 3.3701 0.00000
396 3.3852 0.00000
397 3.4712 0.00000
398 4.0680 0.00000
399 4.1642 0.00000
400 4.2416 0.00000
401 4.3425 0.00000
402 4.3679 0.00000
403 4.4350 0.00000
404 4.6385 0.00000
405 5.1333 0.00000
406 5.1784 0.00000
407 5.1848 0.00000
408 5.2033 0.00000
409 5.2331 0.00000
410 5.2435 0.00000
411 5.2562 0.00000
412 5.3289 0.00000
413 5.4406 0.00000
414 5.5994 0.00000
415 5.6243 0.00000
416 5.7071 0.00000
417 5.7185 0.00000
418 5.7504 0.00000
419 5.7788 0.00000
420 5.9011 0.00000
421 5.9838 0.00000
422 6.0622 0.00000
423 6.0718 0.00000
424 6.1908 0.00000
425 6.2282 0.00000
426 6.2804 0.00000
427 6.2994 0.00000
428 6.3524 0.00000
429 6.3794 0.00000
430 6.5365 0.00000
431 6.7105 0.00000
432 6.8120 0.00000
433 6.8188 0.00000
434 6.8703 0.00000
435 6.9110 0.00000
436 6.9619 0.00000
437 7.0215 0.00000
438 7.0830 0.00000
439 7.2656 0.00000
440 7.2967 0.00000
441 7.3370 0.00000
442 7.4069 0.00000
443 7.4942 0.00000
444 7.5089 0.00000
445 7.5322 0.00000
446 7.5601 0.00000
447 8.7245 0.00000
448 8.8384 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1749 1.00000
2 -22.4700 1.00000
3 -21.7067 1.00000
4 -20.3237 1.00000
5 -10.5003 1.00000
6 -10.2468 1.00000
7 -9.7357 1.00000
8 -9.7208 1.00000
9 -9.0478 1.00000
10 -8.4400 1.00000
11 -8.4370 1.00000
12 -8.3790 1.00000
13 -7.8283 1.00000
14 -7.7202 1.00000
15 -7.5488 1.00000
16 -7.5463 1.00000
17 -7.4176 1.00000
18 -7.2534 1.00000
19 -7.2405 1.00000
20 -7.2111 1.00000
21 -7.2086 1.00000
22 -7.2058 1.00000
23 -7.0528 1.00000
24 -7.0299 1.00000
25 -6.9797 1.00000
26 -6.9536 1.00000
27 -6.8709 1.00000
28 -6.8671 1.00000
29 -6.8291 1.00000
30 -6.8064 1.00000
31 -6.7988 1.00000
32 -6.7072 1.00000
33 -6.6959 1.00000
34 -6.6627 1.00000
35 -6.5895 1.00000
36 -6.5846 1.00000
37 -6.5703 1.00000
38 -6.4811 1.00000
39 -6.4690 1.00000
40 -6.4653 1.00000
41 -6.4466 1.00000
42 -6.4416 1.00000
43 -6.3433 1.00000
44 -6.3377 1.00000
45 -6.3207 1.00000
46 -6.2874 1.00000
47 -6.2275 1.00000
48 -6.2255 1.00000
49 -6.1722 1.00000
50 -6.1617 1.00000
51 -6.1479 1.00000
52 -6.1324 1.00000
53 -6.1200 1.00000
54 -6.1167 1.00000
55 -6.1101 1.00000
56 -6.0834 1.00000
57 -6.0746 1.00000
58 -6.0685 1.00000
59 -6.0608 1.00000
60 -6.0562 1.00000
61 -6.0530 1.00000
62 -6.0510 1.00000
63 -6.0412 1.00000
64 -6.0066 1.00000
65 -5.9762 1.00000
66 -5.9694 1.00000
67 -5.9014 1.00000
68 -5.8962 1.00000
69 -5.8458 1.00000
70 -5.8341 1.00000
71 -5.8007 1.00000
72 -5.7686 1.00000
73 -5.7274 1.00000
74 -5.7204 1.00000
75 -5.7191 1.00000
76 -5.6699 1.00000
77 -5.6389 1.00000
78 -5.6315 1.00000
79 -5.5222 1.00000
80 -5.5190 1.00000
81 -5.4136 1.00000
82 -5.4070 1.00000
83 -5.3576 1.00000
84 -5.3509 1.00000
85 -5.3230 1.00000
86 -5.3010 1.00000
87 -5.2879 1.00000
88 -5.1973 1.00000
89 -5.1923 1.00000
90 -5.1796 1.00000
91 -5.1748 1.00000
92 -5.1389 1.00000
93 -5.1188 1.00000
94 -5.1146 1.00000
95 -5.1048 1.00000
96 -5.0677 1.00000
97 -5.0161 1.00000
98 -5.0043 1.00000
99 -4.9711 1.00000
100 -4.9431 1.00000
101 -4.9134 1.00000
102 -4.8996 1.00000
103 -4.8858 1.00000
104 -4.8623 1.00000
105 -4.8547 1.00000
106 -4.8398 1.00000
107 -4.8292 1.00000
108 -4.7932 1.00000
109 -4.7366 1.00000
110 -4.7269 1.00000
111 -4.7063 1.00000
112 -4.6851 1.00000
113 -4.6711 1.00000
114 -4.6561 1.00000
115 -4.6165 1.00000
116 -4.6037 1.00000
117 -4.5722 1.00000
118 -4.4798 1.00000
119 -4.4758 1.00000
120 -4.4507 1.00000
121 -4.4376 1.00000
122 -4.4269 1.00000
123 -4.3606 1.00000
124 -4.3551 1.00000
125 -4.2941 1.00000
126 -4.2719 1.00000
127 -4.2667 1.00000
128 -4.2657 1.00000
129 -4.2577 1.00000
130 -4.2416 1.00000
131 -4.2115 1.00000
132 -4.1690 1.00000
133 -4.1638 1.00000
134 -4.1619 1.00000
135 -4.1516 1.00000
136 -4.1412 1.00000
137 -4.1085 1.00000
138 -4.1065 1.00000
139 -4.0935 1.00000
140 -4.0712 1.00000
141 -4.0661 1.00000
142 -4.0367 1.00000
143 -4.0341 1.00000
144 -4.0040 1.00000
145 -3.9798 1.00000
146 -3.9578 1.00000
147 -3.8835 1.00000
148 -3.8701 1.00000
149 -3.8613 1.00000
150 -3.8561 1.00000
151 -3.8468 1.00000
152 -3.8441 1.00000
153 -3.8230 1.00000
154 -3.7828 1.00000
155 -3.7749 1.00000
156 -3.7503 1.00000
157 -3.7322 1.00000
158 -3.7266 1.00000
159 -3.7115 1.00000
160 -3.7042 1.00000
161 -3.6680 1.00000
162 -3.6633 1.00000
163 -3.6593 1.00000
164 -3.6462 1.00000
165 -3.6426 1.00000
166 -3.6306 1.00000
167 -3.6073 1.00000
168 -3.6001 1.00000
169 -3.5962 1.00000
170 -3.5492 1.00000
171 -3.5422 1.00000
172 -3.5255 1.00000
173 -3.5118 1.00000
174 -3.5065 1.00000
175 -3.4985 1.00000
176 -3.4766 1.00000
177 -3.4711 1.00000
178 -3.4608 1.00000
179 -3.4560 1.00000
180 -3.4508 1.00000
181 -3.3974 1.00000
182 -3.3855 1.00000
183 -3.3624 1.00000
184 -3.3518 1.00000
185 -3.3412 1.00000
186 -3.3319 1.00000
187 -3.3240 1.00000
188 -3.3183 1.00000
189 -3.3081 1.00000
190 -3.3054 1.00000
191 -3.2958 1.00000
192 -3.2863 1.00000
193 -3.2701 1.00000
194 -3.2682 1.00000
195 -3.2537 1.00000
196 -3.2405 1.00000
197 -3.2116 1.00000
198 -3.1939 1.00000
199 -3.1276 1.00000
200 -3.1105 1.00000
201 -3.0915 1.00000
202 -3.0728 1.00000
203 -3.0151 1.00000
204 -3.0067 1.00000
205 -2.9967 1.00000
206 -2.9913 1.00000
207 -2.9813 1.00000
208 -2.9667 1.00000
209 -2.8954 1.00000
210 -2.8779 1.00000
211 -2.8739 1.00000
212 -2.8673 1.00000
213 -2.8602 1.00000
214 -2.7234 1.00000
215 -2.7140 1.00000
216 -2.7092 1.00000
217 -2.7006 1.00000
218 -2.6842 1.00000
219 -2.6636 1.00000
220 -2.6326 1.00000
221 -2.5515 1.00000
222 -2.5430 1.00000
223 -2.5382 1.00000
224 -2.5336 1.00000
225 -2.5273 1.00000
226 -2.5229 1.00000
227 -2.5190 1.00000
228 -2.5147 1.00000
229 -2.5127 1.00000
230 -2.5059 1.00000
231 -2.4980 1.00000
232 -2.4762 1.00000
233 -2.4452 1.00000
234 -2.4384 1.00000
235 -2.4264 1.00000
236 -2.4193 1.00000
237 -2.3392 1.00000
238 -2.3325 1.00000
239 -2.3231 1.00000
240 -2.3144 1.00000
241 -2.2798 1.00000
242 -2.2557 1.00000
243 -2.2507 1.00000
244 -2.1931 1.00000
245 -2.1456 1.00000
246 -2.1254 1.00000
247 -2.1220 1.00000
248 -2.0837 1.00000
249 -2.0695 1.00000
250 -2.0507 1.00000
251 -2.0453 1.00000
252 -1.9551 1.00000
253 -1.9468 1.00000
254 -1.9386 1.00000
255 -1.9268 1.00000
256 -1.8707 1.00000
257 -1.8636 1.00000
258 -1.7974 1.00000
259 -1.7480 1.00000
260 -1.7434 1.00000
261 -1.7362 1.00000
262 -1.7273 1.00000
263 -1.7159 1.00000
264 -1.7072 1.00000
265 -1.6915 1.00000
266 -1.6706 1.00000
267 -1.6031 1.00000
268 -1.5716 1.00000
269 -1.5565 1.00000
270 -1.5517 1.00000
271 -1.5493 1.00000
272 -1.5344 1.00000
273 -1.5218 1.00000
274 -1.4877 1.00000
275 -1.4780 1.00000
276 -1.4624 1.00000
277 -1.4546 1.00000
278 -1.4495 1.00000
279 -1.4450 1.00000
280 -1.4384 1.00000
281 -1.4196 1.00000
282 -1.4102 1.00000
283 -1.3957 1.00000
284 -1.3825 1.00000
285 -1.3576 1.00000
286 -1.3422 1.00000
287 -1.3310 1.00000
288 -1.2911 1.00000
289 -1.2761 1.00000
290 -1.2616 1.00000
291 -1.2570 1.00000
292 -1.2036 1.00000
293 -1.1970 1.00000
294 -1.1913 1.00000
295 -1.1894 1.00000
296 -1.1639 1.00000
297 -1.1316 1.00000
298 -1.0332 1.00000
299 -1.0188 1.00000
300 -0.9962 1.00000
301 -0.9835 1.00000
302 -0.9712 1.00000
303 -0.9648 1.00000
304 -0.9459 1.00000
305 -0.9199 1.00000
306 -0.8990 1.00000
307 -0.8605 1.00000
308 -0.8563 1.00000
309 -0.8347 1.00000
310 -0.7923 1.00000
311 -0.7824 1.00000
312 -0.7804 1.00000
313 -0.7575 1.00000
314 -0.7306 1.00000
315 -0.7119 1.00000
316 -0.7093 1.00000
317 -0.6658 1.00000
318 -0.6601 1.00000
319 -0.6520 1.00000
320 -0.6465 1.00000
321 -0.6006 1.00000
322 -0.5957 1.00000
323 -0.5632 1.00000
324 -0.5522 1.00000
325 -0.5338 1.00000
326 -0.5288 1.00000
327 -0.5256 1.00000
328 -0.5207 1.00000
329 -0.5121 1.00001
330 -0.4842 1.00026
331 -0.4800 1.00040
332 -0.4736 1.00075
333 -0.4712 1.00093
334 -0.4524 1.00443
335 -0.4492 1.00558
336 -0.4006 1.03410
337 -0.3642 0.81497
338 -0.3410 0.45139
339 -0.3318 0.30311
340 -0.3196 0.13793
341 -0.2798 -0.03500
342 -0.2752 -0.03275
343 -0.2693 -0.02809
344 -0.2680 -0.02688
345 -0.2582 -0.01801
346 -0.2548 -0.01516
347 -0.2379 -0.00535
348 -0.2370 -0.00500
349 -0.1115 -0.00000
350 -0.0869 -0.00000
351 -0.0774 -0.00000
352 -0.0388 -0.00000
353 -0.0297 -0.00000
354 -0.0144 -0.00000
355 -0.0080 -0.00000
356 -0.0003 -0.00000
357 0.1966 -0.00000
358 0.3047 -0.00000
359 0.3217 -0.00000
360 0.3247 -0.00000
361 0.4348 -0.00000
362 0.4822 -0.00000
363 0.4937 -0.00000
364 0.5026 -0.00000
365 0.6051 -0.00000
366 1.1439 0.00000
367 1.2517 0.00000
368 1.2596 0.00000
369 1.3332 0.00000
370 1.4463 0.00000
371 1.5398 0.00000
372 1.5892 0.00000
373 1.6271 0.00000
374 1.6293 0.00000
375 1.7264 0.00000
376 1.8345 0.00000
377 1.9478 0.00000
378 1.9605 0.00000
379 2.1265 0.00000
380 2.1379 0.00000
381 2.3260 0.00000
382 2.6181 0.00000
383 2.6380 0.00000
384 2.6554 0.00000
385 2.6903 0.00000
386 2.8411 0.00000
387 2.9645 0.00000
388 3.1715 0.00000
389 3.1732 0.00000
390 3.2131 0.00000
391 3.2365 0.00000
392 3.6435 0.00000
393 3.6834 0.00000
394 3.7698 0.00000
395 3.8352 0.00000
396 3.9081 0.00000
397 3.9520 0.00000
398 3.9797 0.00000
399 4.0949 0.00000
400 4.1158 0.00000
401 4.5661 0.00000
402 4.8856 0.00000
403 4.9060 0.00000
404 4.9317 0.00000
405 5.0761 0.00000
406 5.1223 0.00000
407 5.1688 0.00000
408 5.2308 0.00000
409 5.2991 0.00000
410 5.3287 0.00000
411 5.3457 0.00000
412 5.4124 0.00000
413 5.5786 0.00000
414 5.6154 0.00000
415 5.6559 0.00000
416 5.7407 0.00000
417 5.7935 0.00000
418 5.8140 0.00000
419 5.8322 0.00000
420 5.8419 0.00000
421 5.8464 0.00000
422 5.8574 0.00000
423 5.9052 0.00000
424 5.9490 0.00000
425 5.9817 0.00000
426 6.0982 0.00000
427 6.2226 0.00000
428 6.2566 0.00000
429 6.3841 0.00000
430 6.4268 0.00000
431 6.4724 0.00000
432 6.5571 0.00000
433 6.5892 0.00000
434 6.6099 0.00000
435 6.6398 0.00000
436 6.6550 0.00000
437 6.6619 0.00000
438 6.6989 0.00000
439 6.7566 0.00000
440 6.7832 0.00000
441 6.7955 0.00000
442 6.8673 0.00000
443 6.9398 0.00000
444 7.0795 0.00000
445 7.1553 0.00000
446 7.2254 0.00000
447 7.3765 0.00000
448 7.4164 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1749 1.00000
2 -22.4700 1.00000
3 -21.7067 1.00000
4 -20.3238 1.00000
5 -10.5004 1.00000
6 -10.2467 1.00000
7 -9.7335 1.00000
8 -9.7229 1.00000
9 -9.0481 1.00000
10 -8.4404 1.00000
11 -8.4362 1.00000
12 -8.3790 1.00000
13 -7.8259 1.00000
14 -7.7243 1.00000
15 -7.5484 1.00000
16 -7.5457 1.00000
17 -7.4197 1.00000
18 -7.2529 1.00000
19 -7.2399 1.00000
20 -7.2123 1.00000
21 -7.2074 1.00000
22 -7.2070 1.00000
23 -7.0495 1.00000
24 -7.0293 1.00000
25 -6.9803 1.00000
26 -6.9541 1.00000
27 -6.8713 1.00000
28 -6.8667 1.00000
29 -6.8286 1.00000
30 -6.8060 1.00000
31 -6.7983 1.00000
32 -6.7078 1.00000
33 -6.6969 1.00000
34 -6.6634 1.00000
35 -6.5899 1.00000
36 -6.5844 1.00000
37 -6.5730 1.00000
38 -6.4818 1.00000
39 -6.4692 1.00000
40 -6.4650 1.00000
41 -6.4472 1.00000
42 -6.4405 1.00000
43 -6.3453 1.00000
44 -6.3372 1.00000
45 -6.3208 1.00000
46 -6.2870 1.00000
47 -6.2264 1.00000
48 -6.2227 1.00000
49 -6.1700 1.00000
50 -6.1598 1.00000
51 -6.1488 1.00000
52 -6.1322 1.00000
53 -6.1199 1.00000
54 -6.1168 1.00000
55 -6.1108 1.00000
56 -6.0853 1.00000
57 -6.0751 1.00000
58 -6.0666 1.00000
59 -6.0604 1.00000
60 -6.0550 1.00000
61 -6.0527 1.00000
62 -6.0492 1.00000
63 -6.0384 1.00000
64 -6.0078 1.00000
65 -5.9750 1.00000
66 -5.9726 1.00000
67 -5.9018 1.00000
68 -5.8966 1.00000
69 -5.8482 1.00000
70 -5.8338 1.00000
71 -5.8002 1.00000
72 -5.7684 1.00000
73 -5.7272 1.00000
74 -5.7199 1.00000
75 -5.7169 1.00000
76 -5.6685 1.00000
77 -5.6407 1.00000
78 -5.6325 1.00000
79 -5.5233 1.00000
80 -5.5195 1.00000
81 -5.4119 1.00000
82 -5.4088 1.00000
83 -5.3550 1.00000
84 -5.3508 1.00000
85 -5.3170 1.00000
86 -5.3013 1.00000
87 -5.2958 1.00000
88 -5.1977 1.00000
89 -5.1927 1.00000
90 -5.1804 1.00000
91 -5.1741 1.00000
92 -5.1290 1.00000
93 -5.1198 1.00000
94 -5.1062 1.00000
95 -5.1042 1.00000
96 -5.0892 1.00000
97 -5.0102 1.00000
98 -5.0032 1.00000
99 -4.9630 1.00000
100 -4.9437 1.00000
101 -4.9331 1.00000
102 -4.9023 1.00000
103 -4.8806 1.00000
104 -4.8603 1.00000
105 -4.8575 1.00000
106 -4.8438 1.00000
107 -4.8303 1.00000
108 -4.7707 1.00000
109 -4.7325 1.00000
110 -4.7288 1.00000
111 -4.7063 1.00000
112 -4.6940 1.00000
113 -4.6759 1.00000
114 -4.6535 1.00000
115 -4.6186 1.00000
116 -4.6073 1.00000
117 -4.5750 1.00000
118 -4.4801 1.00000
119 -4.4754 1.00000
120 -4.4628 1.00000
121 -4.4377 1.00000
122 -4.4222 1.00000
123 -4.3604 1.00000
124 -4.3470 1.00000
125 -4.2911 1.00000
126 -4.2743 1.00000
127 -4.2651 1.00000
128 -4.2595 1.00000
129 -4.2450 1.00000
130 -4.2389 1.00000
131 -4.2247 1.00000
132 -4.1687 1.00000
133 -4.1640 1.00000
134 -4.1590 1.00000
135 -4.1582 1.00000
136 -4.1388 1.00000
137 -4.1087 1.00000
138 -4.1030 1.00000
139 -4.0926 1.00000
140 -4.0775 1.00000
141 -4.0603 1.00000
142 -4.0392 1.00000
143 -4.0301 1.00000
144 -3.9940 1.00000
145 -3.9768 1.00000
146 -3.9679 1.00000
147 -3.8814 1.00000
148 -3.8709 1.00000
149 -3.8592 1.00000
150 -3.8560 1.00000
151 -3.8471 1.00000
152 -3.8451 1.00000
153 -3.8207 1.00000
154 -3.7809 1.00000
155 -3.7752 1.00000
156 -3.7513 1.00000
157 -3.7330 1.00000
158 -3.7282 1.00000
159 -3.7118 1.00000
160 -3.7042 1.00000
161 -3.6717 1.00000
162 -3.6649 1.00000
163 -3.6604 1.00000
164 -3.6491 1.00000
165 -3.6420 1.00000
166 -3.6322 1.00000
167 -3.6120 1.00000
168 -3.6048 1.00000
169 -3.5999 1.00000
170 -3.5495 1.00000
171 -3.5434 1.00000
172 -3.5213 1.00000
173 -3.5155 1.00000
174 -3.5071 1.00000
175 -3.5025 1.00000
176 -3.4790 1.00000
177 -3.4775 1.00000
178 -3.4624 1.00000
179 -3.4587 1.00000
180 -3.4518 1.00000
181 -3.3958 1.00000
182 -3.3842 1.00000
183 -3.3630 1.00000
184 -3.3488 1.00000
185 -3.3450 1.00000
186 -3.3318 1.00000
187 -3.3228 1.00000
188 -3.3181 1.00000
189 -3.3076 1.00000
190 -3.2991 1.00000
191 -3.2925 1.00000
192 -3.2804 1.00000
193 -3.2712 1.00000
194 -3.2648 1.00000
195 -3.2555 1.00000
196 -3.2439 1.00000
197 -3.2086 1.00000
198 -3.1935 1.00000
199 -3.1276 1.00000
200 -3.1050 1.00000
201 -3.0897 1.00000
202 -3.0839 1.00000
203 -3.0171 1.00000
204 -3.0045 1.00000
205 -3.0004 1.00000
206 -2.9902 1.00000
207 -2.9842 1.00000
208 -2.9576 1.00000
209 -2.8951 1.00000
210 -2.8780 1.00000
211 -2.8713 1.00000
212 -2.8648 1.00000
213 -2.8558 1.00000
214 -2.7236 1.00000
215 -2.7163 1.00000
216 -2.7093 1.00000
217 -2.7026 1.00000
218 -2.6920 1.00000
219 -2.6617 1.00000
220 -2.6325 1.00000
221 -2.5526 1.00000
222 -2.5434 1.00000
223 -2.5401 1.00000
224 -2.5340 1.00000
225 -2.5262 1.00000
226 -2.5220 1.00000
227 -2.5192 1.00000
228 -2.5172 1.00000
229 -2.5149 1.00000
230 -2.5123 1.00000
231 -2.4904 1.00000
232 -2.4776 1.00000
233 -2.4479 1.00000
234 -2.4359 1.00000
235 -2.4268 1.00000
236 -2.4173 1.00000
237 -2.3344 1.00000
238 -2.3295 1.00000
239 -2.3254 1.00000
240 -2.3237 1.00000
241 -2.2746 1.00000
242 -2.2550 1.00000
243 -2.2410 1.00000
244 -2.1883 1.00000
245 -2.1467 1.00000
246 -2.1289 1.00000
247 -2.1242 1.00000
248 -2.0797 1.00000
249 -2.0701 1.00000
250 -2.0490 1.00000
251 -2.0450 1.00000
252 -1.9522 1.00000
253 -1.9470 1.00000
254 -1.9451 1.00000
255 -1.9268 1.00000
256 -1.8679 1.00000
257 -1.8639 1.00000
258 -1.7957 1.00000
259 -1.7546 1.00000
260 -1.7427 1.00000
261 -1.7329 1.00000
262 -1.7297 1.00000
263 -1.7147 1.00000
264 -1.7072 1.00000
265 -1.6874 1.00000
266 -1.6713 1.00000
267 -1.6054 1.00000
268 -1.5739 1.00000
269 -1.5571 1.00000
270 -1.5521 1.00000
271 -1.5456 1.00000
272 -1.5374 1.00000
273 -1.5174 1.00000
274 -1.4867 1.00000
275 -1.4767 1.00000
276 -1.4656 1.00000
277 -1.4571 1.00000
278 -1.4517 1.00000
279 -1.4447 1.00000
280 -1.4366 1.00000
281 -1.4190 1.00000
282 -1.4127 1.00000
283 -1.3976 1.00000
284 -1.3813 1.00000
285 -1.3587 1.00000
286 -1.3397 1.00000
287 -1.3335 1.00000
288 -1.2924 1.00000
289 -1.2718 1.00000
290 -1.2619 1.00000
291 -1.2561 1.00000
292 -1.2010 1.00000
293 -1.1976 1.00000
294 -1.1913 1.00000
295 -1.1894 1.00000
296 -1.1642 1.00000
297 -1.1333 1.00000
298 -1.0323 1.00000
299 -1.0194 1.00000
300 -0.9929 1.00000
301 -0.9843 1.00000
302 -0.9696 1.00000
303 -0.9661 1.00000
304 -0.9473 1.00000
305 -0.9216 1.00000
306 -0.8969 1.00000
307 -0.8650 1.00000
308 -0.8576 1.00000
309 -0.8339 1.00000
310 -0.7934 1.00000
311 -0.7815 1.00000
312 -0.7802 1.00000
313 -0.7567 1.00000
314 -0.7311 1.00000
315 -0.7128 1.00000
316 -0.7072 1.00000
317 -0.6646 1.00000
318 -0.6605 1.00000
319 -0.6519 1.00000
320 -0.6488 1.00000
321 -0.6013 1.00000
322 -0.5949 1.00000
323 -0.5626 1.00000
324 -0.5558 1.00000
325 -0.5336 1.00000
326 -0.5293 1.00000
327 -0.5243 1.00000
328 -0.5219 1.00000
329 -0.5123 1.00001
330 -0.4822 1.00032
331 -0.4791 1.00044
332 -0.4749 1.00066
333 -0.4712 1.00094
334 -0.4512 1.00483
335 -0.4460 1.00694
336 -0.3995 1.03325
337 -0.3617 0.78156
338 -0.3387 0.41397
339 -0.3301 0.27631
340 -0.3175 0.11548
341 -0.2789 -0.03470
342 -0.2745 -0.03222
343 -0.2685 -0.02739
344 -0.2659 -0.02498
345 -0.2590 -0.01869
346 -0.2537 -0.01432
347 -0.2388 -0.00569
348 -0.2360 -0.00466
349 -0.1111 -0.00000
350 -0.0869 -0.00000
351 -0.0780 -0.00000
352 -0.0414 -0.00000
353 -0.0319 -0.00000
354 -0.0161 -0.00000
355 -0.0084 -0.00000
356 -0.0009 -0.00000
357 0.2000 -0.00000
358 0.3056 -0.00000
359 0.3211 -0.00000
360 0.3250 -0.00000
361 0.4327 -0.00000
362 0.4830 -0.00000
363 0.4927 -0.00000
364 0.5055 -0.00000
365 0.6063 -0.00000
366 1.1410 0.00000
367 1.2518 0.00000
368 1.2598 0.00000
369 1.3386 0.00000
370 1.4415 0.00000
371 1.5376 0.00000
372 1.5852 0.00000
373 1.6271 0.00000
374 1.6289 0.00000
375 1.7236 0.00000
376 1.8419 0.00000
377 1.9483 0.00000
378 1.9567 0.00000
379 2.1283 0.00000
380 2.1341 0.00000
381 2.3240 0.00000
382 2.6193 0.00000
383 2.6406 0.00000
384 2.6456 0.00000
385 2.6979 0.00000
386 2.8476 0.00000
387 2.9440 0.00000
388 3.1722 0.00000
389 3.1735 0.00000
390 3.2113 0.00000
391 3.2395 0.00000
392 3.6372 0.00000
393 3.6827 0.00000
394 3.7979 0.00000
395 3.8333 0.00000
396 3.8936 0.00000
397 3.9508 0.00000
398 3.9958 0.00000
399 4.0975 0.00000
400 4.1117 0.00000
401 4.5286 0.00000
402 4.9007 0.00000
403 4.9057 0.00000
404 4.9697 0.00000
405 5.0746 0.00000
406 5.1032 0.00000
407 5.1140 0.00000
408 5.2603 0.00000
409 5.3153 0.00000
410 5.3243 0.00000
411 5.3848 0.00000
412 5.4193 0.00000
413 5.5812 0.00000
414 5.6064 0.00000
415 5.6671 0.00000
416 5.7210 0.00000
417 5.7903 0.00000
418 5.8286 0.00000
419 5.8375 0.00000
420 5.8429 0.00000
421 5.8505 0.00000
422 5.8676 0.00000
423 5.9060 0.00000
424 5.9626 0.00000
425 5.9905 0.00000
426 6.0734 0.00000
427 6.2181 0.00000
428 6.2789 0.00000
429 6.3448 0.00000
430 6.3911 0.00000
431 6.4705 0.00000
432 6.4885 0.00000
433 6.5899 0.00000
434 6.6190 0.00000
435 6.6357 0.00000
436 6.6530 0.00000
437 6.6865 0.00000
438 6.7052 0.00000
439 6.7533 0.00000
440 6.7756 0.00000
441 6.8178 0.00000
442 6.8473 0.00000
443 7.0082 0.00000
444 7.0559 0.00000
445 7.1293 0.00000
446 7.2054 0.00000
447 7.3134 0.00000
448 7.3572 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1749 1.00000
2 -22.4700 1.00000
3 -21.7067 1.00000
4 -20.3238 1.00000
5 -10.5004 1.00000
6 -10.2468 1.00000
7 -9.7340 1.00000
8 -9.7225 1.00000
9 -9.0486 1.00000
10 -8.4383 1.00000
11 -8.4363 1.00000
12 -8.3796 1.00000
13 -7.8303 1.00000
14 -7.7186 1.00000
15 -7.5484 1.00000
16 -7.5445 1.00000
17 -7.4209 1.00000
18 -7.2538 1.00000
19 -7.2402 1.00000
20 -7.2119 1.00000
21 -7.2101 1.00000
22 -7.2069 1.00000
23 -7.0583 1.00000
24 -7.0265 1.00000
25 -6.9787 1.00000
26 -6.9531 1.00000
27 -6.8697 1.00000
28 -6.8684 1.00000
29 -6.8293 1.00000
30 -6.8044 1.00000
31 -6.7954 1.00000
32 -6.7085 1.00000
33 -6.6985 1.00000
34 -6.6626 1.00000
35 -6.5874 1.00000
36 -6.5852 1.00000
37 -6.5718 1.00000
38 -6.4777 1.00000
39 -6.4695 1.00000
40 -6.4677 1.00000
41 -6.4480 1.00000
42 -6.4450 1.00000
43 -6.3424 1.00000
44 -6.3403 1.00000
45 -6.3204 1.00000
46 -6.2864 1.00000
47 -6.2279 1.00000
48 -6.2234 1.00000
49 -6.1653 1.00000
50 -6.1572 1.00000
51 -6.1479 1.00000
52 -6.1300 1.00000
53 -6.1195 1.00000
54 -6.1167 1.00000
55 -6.1079 1.00000
56 -6.0853 1.00000
57 -6.0780 1.00000
58 -6.0661 1.00000
59 -6.0608 1.00000
60 -6.0546 1.00000
61 -6.0523 1.00000
62 -6.0499 1.00000
63 -6.0395 1.00000
64 -6.0048 1.00000
65 -5.9773 1.00000
66 -5.9681 1.00000
67 -5.9023 1.00000
68 -5.8957 1.00000
69 -5.8498 1.00000
70 -5.8365 1.00000
71 -5.8007 1.00000
72 -5.7653 1.00000
73 -5.7256 1.00000
74 -5.7203 1.00000
75 -5.7169 1.00000
76 -5.6677 1.00000
77 -5.6424 1.00000
78 -5.6343 1.00000
79 -5.5198 1.00000
80 -5.5178 1.00000
81 -5.4123 1.00000
82 -5.4071 1.00000
83 -5.3665 1.00000
84 -5.3547 1.00000
85 -5.3194 1.00000
86 -5.3020 1.00000
87 -5.2877 1.00000
88 -5.2036 1.00000
89 -5.1923 1.00000
90 -5.1829 1.00000
91 -5.1786 1.00000
92 -5.1337 1.00000
93 -5.1228 1.00000
94 -5.1114 1.00000
95 -5.1028 1.00000
96 -5.0672 1.00000
97 -5.0232 1.00000
98 -5.0077 1.00000
99 -4.9688 1.00000
100 -4.9459 1.00000
101 -4.9012 1.00000
102 -4.8894 1.00000
103 -4.8821 1.00000
104 -4.8595 1.00000
105 -4.8542 1.00000
106 -4.8385 1.00000
107 -4.8309 1.00000
108 -4.7952 1.00000
109 -4.7355 1.00000
110 -4.7269 1.00000
111 -4.7078 1.00000
112 -4.7036 1.00000
113 -4.6761 1.00000
114 -4.6530 1.00000
115 -4.6188 1.00000
116 -4.6000 1.00000
117 -4.5649 1.00000
118 -4.4836 1.00000
119 -4.4783 1.00000
120 -4.4726 1.00000
121 -4.4357 1.00000
122 -4.4237 1.00000
123 -4.3556 1.00000
124 -4.3419 1.00000
125 -4.2863 1.00000
126 -4.2717 1.00000
127 -4.2632 1.00000
128 -4.2604 1.00000
129 -4.2435 1.00000
130 -4.2402 1.00000
131 -4.2228 1.00000
132 -4.1650 1.00000
133 -4.1634 1.00000
134 -4.1532 1.00000
135 -4.1512 1.00000
136 -4.1443 1.00000
137 -4.1051 1.00000
138 -4.0996 1.00000
139 -4.0928 1.00000
140 -4.0808 1.00000
141 -4.0657 1.00000
142 -4.0435 1.00000
143 -4.0375 1.00000
144 -4.0042 1.00000
145 -3.9841 1.00000
146 -3.9653 1.00000
147 -3.8810 1.00000
148 -3.8670 1.00000
149 -3.8604 1.00000
150 -3.8545 1.00000
151 -3.8462 1.00000
152 -3.8425 1.00000
153 -3.8210 1.00000
154 -3.7742 1.00000
155 -3.7718 1.00000
156 -3.7518 1.00000
157 -3.7375 1.00000
158 -3.7332 1.00000
159 -3.7110 1.00000
160 -3.7016 1.00000
161 -3.6767 1.00000
162 -3.6672 1.00000
163 -3.6624 1.00000
164 -3.6523 1.00000
165 -3.6447 1.00000
166 -3.6355 1.00000
167 -3.6206 1.00000
168 -3.6095 1.00000
169 -3.5998 1.00000
170 -3.5536 1.00000
171 -3.5473 1.00000
172 -3.5248 1.00000
173 -3.5177 1.00000
174 -3.5064 1.00000
175 -3.5003 1.00000
176 -3.4845 1.00000
177 -3.4795 1.00000
178 -3.4652 1.00000
179 -3.4603 1.00000
180 -3.4517 1.00000
181 -3.3953 1.00000
182 -3.3870 1.00000
183 -3.3645 1.00000
184 -3.3446 1.00000
185 -3.3392 1.00000
186 -3.3312 1.00000
187 -3.3223 1.00000
188 -3.3110 1.00000
189 -3.3053 1.00000
190 -3.3020 1.00000
191 -3.2822 1.00000
192 -3.2730 1.00000
193 -3.2659 1.00000
194 -3.2645 1.00000
195 -3.2529 1.00000
196 -3.2423 1.00000
197 -3.2164 1.00000
198 -3.1931 1.00000
199 -3.1275 1.00000
200 -3.0941 1.00000
201 -3.0926 1.00000
202 -3.0792 1.00000
203 -3.0158 1.00000
204 -3.0079 1.00000
205 -3.0020 1.00000
206 -2.9877 1.00000
207 -2.9803 1.00000
208 -2.9667 1.00000
209 -2.8974 1.00000
210 -2.8791 1.00000
211 -2.8768 1.00000
212 -2.8697 1.00000
213 -2.8539 1.00000
214 -2.7213 1.00000
215 -2.7169 1.00000
216 -2.7091 1.00000
217 -2.7033 1.00000
218 -2.6976 1.00000
219 -2.6509 1.00000
220 -2.6331 1.00000
221 -2.5593 1.00000
222 -2.5448 1.00000
223 -2.5342 1.00000
224 -2.5330 1.00000
225 -2.5257 1.00000
226 -2.5219 1.00000
227 -2.5189 1.00000
228 -2.5168 1.00000
229 -2.5132 1.00000
230 -2.5109 1.00000
231 -2.4870 1.00000
232 -2.4783 1.00000
233 -2.4438 1.00000
234 -2.4344 1.00000
235 -2.4253 1.00000
236 -2.4154 1.00000
237 -2.3386 1.00000
238 -2.3321 1.00000
239 -2.3255 1.00000
240 -2.3218 1.00000
241 -2.2752 1.00000
242 -2.2503 1.00000
243 -2.2424 1.00000
244 -2.1895 1.00000
245 -2.1486 1.00000
246 -2.1292 1.00000
247 -2.1213 1.00000
248 -2.0711 1.00000
249 -2.0684 1.00000
250 -2.0563 1.00000
251 -2.0436 1.00000
252 -1.9525 1.00000
253 -1.9502 1.00000
254 -1.9407 1.00000
255 -1.9273 1.00000
256 -1.8673 1.00000
257 -1.8615 1.00000
258 -1.7897 1.00000
259 -1.7565 1.00000
260 -1.7474 1.00000
261 -1.7404 1.00000
262 -1.7255 1.00000
263 -1.7190 1.00000
264 -1.7058 1.00000
265 -1.6947 1.00000
266 -1.6714 1.00000
267 -1.5999 1.00000
268 -1.5667 1.00000
269 -1.5619 1.00000
270 -1.5488 1.00000
271 -1.5455 1.00000
272 -1.5419 1.00000
273 -1.5267 1.00000
274 -1.4831 1.00000
275 -1.4790 1.00000
276 -1.4629 1.00000
277 -1.4533 1.00000
278 -1.4471 1.00000
279 -1.4449 1.00000
280 -1.4362 1.00000
281 -1.4187 1.00000
282 -1.4135 1.00000
283 -1.3969 1.00000
284 -1.3796 1.00000
285 -1.3566 1.00000
286 -1.3419 1.00000
287 -1.3333 1.00000
288 -1.2950 1.00000
289 -1.2765 1.00000
290 -1.2606 1.00000
291 -1.2583 1.00000
292 -1.1996 1.00000
293 -1.1966 1.00000
294 -1.1911 1.00000
295 -1.1873 1.00000
296 -1.1643 1.00000
297 -1.1325 1.00000
298 -1.0317 1.00000
299 -1.0201 1.00000
300 -1.0007 1.00000
301 -0.9828 1.00000
302 -0.9693 1.00000
303 -0.9664 1.00000
304 -0.9390 1.00000
305 -0.9207 1.00000
306 -0.8996 1.00000
307 -0.8656 1.00000
308 -0.8550 1.00000
309 -0.8339 1.00000
310 -0.7931 1.00000
311 -0.7809 1.00000
312 -0.7799 1.00000
313 -0.7577 1.00000
314 -0.7319 1.00000
315 -0.7129 1.00000
316 -0.7100 1.00000
317 -0.6624 1.00000
318 -0.6590 1.00000
319 -0.6550 1.00000
320 -0.6503 1.00000
321 -0.6015 1.00000
322 -0.5955 1.00000
323 -0.5637 1.00000
324 -0.5544 1.00000
325 -0.5382 1.00000
326 -0.5306 1.00000
327 -0.5264 1.00000
328 -0.5212 1.00000
329 -0.5103 1.00001
330 -0.4821 1.00033
331 -0.4772 1.00053
332 -0.4731 1.00078
333 -0.4712 1.00093
334 -0.4502 1.00517
335 -0.4459 1.00700
336 -0.4015 1.03457
337 -0.3577 0.72435
338 -0.3364 0.37491
339 -0.3250 0.20451
340 -0.3197 0.13992
341 -0.2771 -0.03389
342 -0.2701 -0.02874
343 -0.2668 -0.02580
344 -0.2640 -0.02323
345 -0.2564 -0.01652
346 -0.2500 -0.01165
347 -0.2386 -0.00563
348 -0.2353 -0.00445
349 -0.1079 -0.00000
350 -0.0870 -0.00000
351 -0.0712 -0.00000
352 -0.0487 -0.00000
353 -0.0350 -0.00000
354 -0.0207 -0.00000
355 -0.0088 -0.00000
356 -0.0061 -0.00000
357 0.1985 -0.00000
358 0.3107 -0.00000
359 0.3220 -0.00000
360 0.3248 -0.00000
361 0.4281 -0.00000
362 0.4780 -0.00000
363 0.4932 -0.00000
364 0.5039 -0.00000
365 0.6055 -0.00000
366 1.1429 0.00000
367 1.2564 0.00000
368 1.2596 0.00000
369 1.3294 0.00000
370 1.4380 0.00000
371 1.5340 0.00000
372 1.5937 0.00000
373 1.6262 0.00000
374 1.6287 0.00000
375 1.7209 0.00000
376 1.8491 0.00000
377 1.9469 0.00000
378 1.9525 0.00000
379 2.1262 0.00000
380 2.1333 0.00000
381 2.3233 0.00000
382 2.6209 0.00000
383 2.6350 0.00000
384 2.6586 0.00000
385 2.6870 0.00000
386 2.8273 0.00000
387 2.9678 0.00000
388 3.1726 0.00000
389 3.1752 0.00000
390 3.2077 0.00000
391 3.2385 0.00000
392 3.6373 0.00000
393 3.6975 0.00000
394 3.7682 0.00000
395 3.8197 0.00000
396 3.9158 0.00000
397 3.9495 0.00000
398 3.9790 0.00000
399 4.0916 0.00000
400 4.1257 0.00000
401 4.5534 0.00000
402 4.8906 0.00000
403 4.9081 0.00000
404 4.9520 0.00000
405 5.0777 0.00000
406 5.1190 0.00000
407 5.1630 0.00000
408 5.2480 0.00000
409 5.3098 0.00000
410 5.3375 0.00000
411 5.3545 0.00000
412 5.4215 0.00000
413 5.5806 0.00000
414 5.6154 0.00000
415 5.6528 0.00000
416 5.7004 0.00000
417 5.7759 0.00000
418 5.8201 0.00000
419 5.8361 0.00000
420 5.8445 0.00000
421 5.8506 0.00000
422 5.8641 0.00000
423 5.8874 0.00000
424 5.9477 0.00000
425 5.9763 0.00000
426 6.0678 0.00000
427 6.2066 0.00000
428 6.2923 0.00000
429 6.3521 0.00000
430 6.4004 0.00000
431 6.4740 0.00000
432 6.5373 0.00000
433 6.5823 0.00000
434 6.5989 0.00000
435 6.6357 0.00000
436 6.6550 0.00000
437 6.6612 0.00000
438 6.7366 0.00000
439 6.7620 0.00000
440 6.7791 0.00000
441 6.8065 0.00000
442 6.9040 0.00000
443 6.9432 0.00000
444 7.0557 0.00000
445 7.1645 0.00000
446 7.2317 0.00000
447 7.2991 0.00000
448 7.4096 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1750 1.00000
2 -22.4701 1.00000
3 -21.7068 1.00000
4 -20.3238 1.00000
5 -10.5004 1.00000
6 -10.2468 1.00000
7 -9.7294 1.00000
8 -9.2680 1.00000
9 -9.2652 1.00000
10 -9.2553 1.00000
11 -7.9757 1.00000
12 -7.9304 1.00000
13 -7.9256 1.00000
14 -7.7734 1.00000
15 -7.5723 1.00000
16 -7.5634 1.00000
17 -7.5571 1.00000
18 -7.1402 1.00000
19 -7.0956 1.00000
20 -7.0917 1.00000
21 -7.0876 1.00000
22 -7.0818 1.00000
23 -7.0743 1.00000
24 -6.9832 1.00000
25 -6.8094 1.00000
26 -6.8075 1.00000
27 -6.7996 1.00000
28 -6.7890 1.00000
29 -6.7825 1.00000
30 -6.7653 1.00000
31 -6.7312 1.00000
32 -6.7260 1.00000
33 -6.7243 1.00000
34 -6.7216 1.00000
35 -6.7193 1.00000
36 -6.7130 1.00000
37 -6.5921 1.00000
38 -6.5879 1.00000
39 -6.5832 1.00000
40 -6.5782 1.00000
41 -6.5718 1.00000
42 -6.5654 1.00000
43 -6.5293 1.00000
44 -6.5260 1.00000
45 -6.5171 1.00000
46 -6.2879 1.00000
47 -6.2858 1.00000
48 -6.2803 1.00000
49 -6.2780 1.00000
50 -6.2714 1.00000
51 -6.2647 1.00000
52 -6.1774 1.00000
53 -6.1516 1.00000
54 -6.1454 1.00000
55 -6.1387 1.00000
56 -6.0919 1.00000
57 -6.0909 1.00000
58 -6.0886 1.00000
59 -6.0874 1.00000
60 -6.0859 1.00000
61 -6.0443 1.00000
62 -5.9992 1.00000
63 -5.8430 1.00000
64 -5.8116 1.00000
65 -5.7978 1.00000
66 -5.7876 1.00000
67 -5.7825 1.00000
68 -5.7797 1.00000
69 -5.7789 1.00000
70 -5.7742 1.00000
71 -5.7711 1.00000
72 -5.7506 1.00000
73 -5.7351 1.00000
74 -5.7313 1.00000
75 -5.6924 1.00000
76 -5.6566 1.00000
77 -5.6545 1.00000
78 -5.6499 1.00000
79 -5.6265 1.00000
80 -5.6237 1.00000
81 -5.6170 1.00000
82 -5.5234 1.00000
83 -5.5205 1.00000
84 -5.5006 1.00000
85 -5.3105 1.00000
86 -5.3003 1.00000
87 -5.2933 1.00000
88 -5.2197 1.00000
89 -5.1771 1.00000
90 -5.1754 1.00000
91 -5.1711 1.00000
92 -5.1688 1.00000
93 -5.1674 1.00000
94 -5.1635 1.00000
95 -5.1559 1.00000
96 -5.1475 1.00000
97 -5.1399 1.00000
98 -5.1059 1.00000
99 -5.0197 1.00000
100 -5.0130 1.00000
101 -5.0111 1.00000
102 -4.9241 1.00000
103 -4.9003 1.00000
104 -4.8281 1.00000
105 -4.8223 1.00000
106 -4.8194 1.00000
107 -4.8063 1.00000
108 -4.7967 1.00000
109 -4.7902 1.00000
110 -4.7426 1.00000
111 -4.6597 1.00000
112 -4.6574 1.00000
113 -4.6381 1.00000
114 -4.5394 1.00000
115 -4.5342 1.00000
116 -4.5157 1.00000
117 -4.4400 1.00000
118 -4.4370 1.00000
119 -4.4348 1.00000
120 -4.4315 1.00000
121 -4.4295 1.00000
122 -4.4246 1.00000
123 -4.4244 1.00000
124 -4.4210 1.00000
125 -4.4162 1.00000
126 -4.4129 1.00000
127 -4.4121 1.00000
128 -4.3838 1.00000
129 -4.2589 1.00000
130 -4.1531 1.00000
131 -4.1299 1.00000
132 -4.1247 1.00000
133 -4.1088 1.00000
134 -4.1071 1.00000
135 -4.0996 1.00000
136 -4.0938 1.00000
137 -4.0883 1.00000
138 -4.0715 1.00000
139 -4.0592 1.00000
140 -4.0340 1.00000
141 -3.9604 1.00000
142 -3.9562 1.00000
143 -3.9472 1.00000
144 -3.9442 1.00000
145 -3.9374 1.00000
146 -3.9353 1.00000
147 -3.8670 1.00000
148 -3.8621 1.00000
149 -3.8597 1.00000
150 -3.8576 1.00000
151 -3.8561 1.00000
152 -3.8552 1.00000
153 -3.8452 1.00000
154 -3.8318 1.00000
155 -3.8251 1.00000
156 -3.7930 1.00000
157 -3.7828 1.00000
158 -3.7778 1.00000
159 -3.7764 1.00000
160 -3.7613 1.00000
161 -3.7549 1.00000
162 -3.7163 1.00000
163 -3.7049 1.00000
164 -3.6921 1.00000
165 -3.6337 1.00000
166 -3.6313 1.00000
167 -3.5936 1.00000
168 -3.5744 1.00000
169 -3.5706 1.00000
170 -3.5666 1.00000
171 -3.5653 1.00000
172 -3.5595 1.00000
173 -3.5559 1.00000
174 -3.5530 1.00000
175 -3.5489 1.00000
176 -3.5420 1.00000
177 -3.5290 1.00000
178 -3.5258 1.00000
179 -3.5114 1.00000
180 -3.4722 1.00000
181 -3.4696 1.00000
182 -3.4667 1.00000
183 -3.4205 1.00000
184 -3.4148 1.00000
185 -3.4025 1.00000
186 -3.3899 1.00000
187 -3.3875 1.00000
188 -3.3730 1.00000
189 -3.3333 1.00000
190 -3.3254 1.00000
191 -3.2638 1.00000
192 -3.2532 1.00000
193 -3.2326 1.00000
194 -3.2269 1.00000
195 -3.2165 1.00000
196 -3.1438 1.00000
197 -3.1309 1.00000
198 -3.1279 1.00000
199 -3.1230 1.00000
200 -3.1159 1.00000
201 -3.1125 1.00000
202 -3.0949 1.00000
203 -3.0592 1.00000
204 -3.0474 1.00000
205 -3.0233 1.00000
206 -2.9767 1.00000
207 -2.9578 1.00000
208 -2.9538 1.00000
209 -2.8601 1.00000
210 -2.8302 1.00000
211 -2.8254 1.00000
212 -2.6356 1.00000
213 -2.5796 1.00000
214 -2.5696 1.00000
215 -2.5560 1.00000
216 -2.5119 1.00000
217 -2.5050 1.00000
218 -2.5030 1.00000
219 -2.4965 1.00000
220 -2.4923 1.00000
221 -2.4873 1.00000
222 -2.4586 1.00000
223 -2.4521 1.00000
224 -2.4423 1.00000
225 -2.4033 1.00000
226 -2.3936 1.00000
227 -2.3828 1.00000
228 -2.3659 1.00000
229 -2.3569 1.00000
230 -2.3490 1.00000
231 -2.3400 1.00000
232 -2.3361 1.00000
233 -2.3285 1.00000
234 -2.3171 1.00000
235 -2.3086 1.00000
236 -2.2962 1.00000
237 -2.2914 1.00000
238 -2.2226 1.00000
239 -2.2163 1.00000
240 -2.2084 1.00000
241 -2.2000 1.00000
242 -2.1990 1.00000
243 -2.1956 1.00000
244 -2.1853 1.00000
245 -2.1704 1.00000
246 -2.1300 1.00000
247 -2.0735 1.00000
248 -2.0708 1.00000
249 -2.0621 1.00000
250 -2.0569 1.00000
251 -2.0542 1.00000
252 -2.0433 1.00000
253 -2.0313 1.00000
254 -2.0089 1.00000
255 -2.0034 1.00000
256 -1.9869 1.00000
257 -1.9834 1.00000
258 -1.9627 1.00000
259 -1.9578 1.00000
260 -1.9527 1.00000
261 -1.7523 1.00000
262 -1.7238 1.00000
263 -1.7061 1.00000
264 -1.6135 1.00000
265 -1.6093 1.00000
266 -1.6044 1.00000
267 -1.5777 1.00000
268 -1.5612 1.00000
269 -1.5535 1.00000
270 -1.5489 1.00000
271 -1.5457 1.00000
272 -1.5212 1.00000
273 -1.5116 1.00000
274 -1.4546 1.00000
275 -1.4457 1.00000
276 -1.4309 1.00000
277 -1.3478 1.00000
278 -1.3380 1.00000
279 -1.3312 1.00000
280 -1.3270 1.00000
281 -1.3222 1.00000
282 -1.3171 1.00000
283 -1.3138 1.00000
284 -1.3076 1.00000
285 -1.2798 1.00000
286 -1.2295 1.00000
287 -1.2084 1.00000
288 -1.1964 1.00000
289 -1.1863 1.00000
290 -1.1815 1.00000
291 -1.1748 1.00000
292 -1.1656 1.00000
293 -1.1557 1.00000
294 -1.1535 1.00000
295 -1.1514 1.00000
296 -1.1469 1.00000
297 -1.1300 1.00000
298 -1.1215 1.00000
299 -1.1196 1.00000
300 -1.1131 1.00000
301 -1.0724 1.00000
302 -1.0605 1.00000
303 -1.0294 1.00000
304 -0.9545 1.00000
305 -0.8889 1.00000
306 -0.8800 1.00000
307 -0.8705 1.00000
308 -0.8586 1.00000
309 -0.8547 1.00000
310 -0.8072 1.00000
311 -0.7689 1.00000
312 -0.7613 1.00000
313 -0.7526 1.00000
314 -0.6917 1.00000
315 -0.6803 1.00000
316 -0.6779 1.00000
317 -0.6737 1.00000
318 -0.6694 1.00000
319 -0.6508 1.00000
320 -0.6487 1.00000
321 -0.6400 1.00000
322 -0.6232 1.00000
323 -0.5874 1.00000
324 -0.5795 1.00000
325 -0.5753 1.00000
326 -0.5714 1.00000
327 -0.5645 1.00000
328 -0.5564 1.00000
329 -0.5488 1.00000
330 -0.5431 1.00000
331 -0.5318 1.00000
332 -0.5278 1.00000
333 -0.5253 1.00000
334 -0.5213 1.00000
335 -0.5179 1.00000
336 -0.5094 1.00001
337 -0.5057 1.00002
338 -0.5025 1.00003
339 -0.5001 1.00005
340 -0.4771 1.00054
341 -0.4690 1.00114
342 -0.4630 1.00192
343 -0.3543 0.67303
344 -0.2404 -0.00636
345 -0.2330 -0.00374
346 -0.2310 -0.00319
347 -0.2242 -0.00185
348 -0.2208 -0.00138
349 -0.2024 -0.00023
350 -0.1778 -0.00001
351 -0.1769 -0.00001
352 -0.1405 -0.00000
353 0.0889 -0.00000
354 0.0917 -0.00000
355 0.1063 -0.00000
356 0.1100 -0.00000
357 0.1109 -0.00000
358 0.1175 -0.00000
359 0.3132 -0.00000
360 0.3230 -0.00000
361 0.3321 -0.00000
362 0.3358 -0.00000
363 0.3398 -0.00000
364 0.3409 -0.00000
365 0.4502 -0.00000
366 0.4679 -0.00000
367 0.5378 -0.00000
368 0.8563 -0.00000
369 0.8751 -0.00000
370 0.9827 -0.00000
371 1.3658 0.00000
372 1.3764 0.00000
373 1.3866 0.00000
374 1.3979 0.00000
375 1.4015 0.00000
376 1.5521 0.00000
377 2.2308 0.00000
378 2.4234 0.00000
379 2.4426 0.00000
380 2.4801 0.00000
381 2.5527 0.00000
382 2.5929 0.00000
383 2.7178 0.00000
384 2.9428 0.00000
385 2.9467 0.00000
386 2.9489 0.00000
387 3.4121 0.00000
388 3.4169 0.00000
389 3.4248 0.00000
390 3.6391 0.00000
391 3.6504 0.00000
392 3.6694 0.00000
393 3.6903 0.00000
394 3.6979 0.00000
395 3.8322 0.00000
396 3.8779 0.00000
397 3.8871 0.00000
398 3.8989 0.00000
399 4.2886 0.00000
400 4.2976 0.00000
401 4.3084 0.00000
402 4.5392 0.00000
403 4.5699 0.00000
404 4.5945 0.00000
405 4.6120 0.00000
406 4.8183 0.00000
407 5.0100 0.00000
408 5.1514 0.00000
409 5.2506 0.00000
410 5.2920 0.00000
411 5.3826 0.00000
412 5.5439 0.00000
413 5.6592 0.00000
414 5.6799 0.00000
415 5.6925 0.00000
416 5.7163 0.00000
417 5.7651 0.00000
418 5.8017 0.00000
419 5.8584 0.00000
420 5.8860 0.00000
421 5.9341 0.00000
422 6.0517 0.00000
423 6.1024 0.00000
424 6.1814 0.00000
425 6.2659 0.00000
426 6.2974 0.00000
427 6.3260 0.00000
428 6.3696 0.00000
429 6.3997 0.00000
430 6.4310 0.00000
431 6.4567 0.00000
432 6.4799 0.00000
433 6.4963 0.00000
434 6.5241 0.00000
435 6.5527 0.00000
436 6.6093 0.00000
437 6.6767 0.00000
438 6.7143 0.00000
439 6.8214 0.00000
440 6.8483 0.00000
441 6.8826 0.00000
442 6.9824 0.00000
443 7.4402 0.00000
444 7.5868 0.00000
445 7.6882 0.00000
446 7.9993 0.00000
447 8.0060 0.00000
448 8.0638 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
-6.752 0.000 -0.001 -0.012 0.000 -6.847 0.000 -0.001
0.000 -6.639 -0.000 0.001 -0.012 0.000 -6.737 -0.000
-0.001 -0.000 -6.629 0.000 0.001 -0.001 -0.000 -6.728
-0.012 0.001 0.000 -6.640 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.752 0.000 -0.012 0.001
-6.847 0.000 -0.001 -0.012 0.000 -6.927 0.000 -0.001
0.000 -6.737 -0.000 0.001 -0.012 0.000 -6.819 -0.000
-0.001 -0.000 -6.728 0.000 0.001 -0.001 -0.000 -6.811
-0.012 0.001 0.000 -6.739 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.847 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
-6.752 0.000 -0.001 -0.012 0.000 -6.847 0.000 -0.001
0.000 -6.639 -0.000 0.001 -0.012 0.000 -6.737 -0.000
-0.001 -0.000 -6.629 0.000 0.001 -0.001 -0.000 -6.728
-0.012 0.001 0.000 -6.640 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.752 0.000 -0.012 0.001
-6.847 0.000 -0.001 -0.012 0.000 -6.927 0.000 -0.001
0.000 -6.737 -0.000 0.001 -0.012 0.000 -6.819 -0.000
-0.001 -0.000 -6.728 0.000 0.001 -0.001 -0.000 -6.811
-0.012 0.001 0.000 -6.739 0.000 -0.012 0.001 0.000
0.000 -0.012 0.001 0.000 -6.847 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
3.217 0.005 -0.005 -0.248 0.003 -2.175 -0.004 0.003 0.056 -0.003 0.001 -0.001 0.000 0.000 -0.052 -0.000
0.005 4.055 -0.002 0.010 -0.246 -0.004 -2.278 0.002 -0.007 0.063 -0.001 0.000 -0.281 0.001 0.000 0.017
-0.005 -0.002 4.450 -0.003 0.004 0.003 0.002 -2.865 0.002 -0.003 0.828 -0.134 -0.000 -0.348 0.001 -0.000
-0.248 0.010 -0.003 4.036 0.007 0.065 -0.007 0.002 -2.265 -0.005 0.000 -0.001 -0.000 0.000 -0.281 0.000
0.003 -0.246 0.004 0.007 3.218 -0.003 0.055 -0.003 -0.005 -2.177 -0.001 0.001 -0.052 -0.001 0.000 0.003
-2.175 -0.004 0.003 0.065 -0.003 2.770 0.003 -0.002 0.074 0.002 0.000 -0.000 -0.000 -0.000 0.052 -0.000
-0.004 -2.278 0.002 -0.007 0.055 0.003 2.326 -0.001 0.005 0.075 0.000 -0.000 0.267 -0.001 -0.000 -0.018
0.003 0.002 -2.865 0.002 -0.003 -0.002 -0.001 3.060 -0.001 0.002 -0.715 0.091 0.000 0.401 -0.001 -0.000
0.056 -0.007 0.002 -2.265 -0.005 0.074 0.005 -0.001 2.317 0.003 0.000 0.000 0.000 -0.000 0.267 -0.000
-0.003 0.063 -0.003 -0.005 -2.177 0.002 0.075 0.002 0.003 2.771 -0.000 0.000 0.052 0.000 -0.000 -0.003
0.001 -0.001 0.828 0.000 -0.001 0.000 0.000 -0.715 0.000 -0.000 2.343 -0.479 -0.000 0.198 0.000 0.000
-0.001 0.000 -0.134 -0.001 0.001 -0.000 -0.000 0.091 0.000 0.000 -0.479 0.121 -0.000 -0.071 0.000 0.000
0.000 -0.281 -0.000 -0.000 -0.052 -0.000 0.267 0.000 0.000 0.052 -0.000 -0.000 0.282 0.000 0.000 -0.015
0.000 0.001 -0.348 0.000 -0.001 -0.000 -0.001 0.401 -0.000 0.000 0.198 -0.071 0.000 0.159 -0.000 -0.000
-0.052 0.000 0.001 -0.281 0.000 0.052 -0.000 -0.001 0.267 -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) -37.67596
E6 (eV) : -19.9062
E8 (eV) : -17.7698
% 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 385604.49288384827.81357************ -203.00601 350.65778 162.28542
Hartree395736.16307395137.57751************ -77.41647 230.56175 188.66020
E(xc) -2991.62412 -2992.37222 -3010.95969 -0.51556 0.45970 -0.17617
Local ************************799279.77302 252.56387 -573.41747 -361.62627
n-local 312.10552 310.77667 249.53146 -0.39538 0.62346 -0.89535
augment 3336.18156 3337.41343 3448.90015 1.36320 -0.91235 0.66807
Kinetic 9858.18356 9864.84677 10169.57215 27.84349 -8.09007 12.01279
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64596 -39.58108 -26.57071 -0.00040 -0.01899 -0.03433
-------------------------------------------------------------------------------------
Total -63.04042 -63.36762 9.02215 0.43674 -0.13620 0.89437
in kB -32.65853 -32.82804 4.67399 0.22626 -0.07056 0.46333
external pressure = -20.27 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 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.363E+00 -.162E+00 0.287E+04 0.367E+00 0.165E+00 -.287E+04 -.126E-01 0.456E-02 -.116E+01 0.932E-03 0.500E-03 -.130E-02
-.104E+00 -.716E-01 0.287E+04 0.102E+00 0.814E-01 -.287E+04 0.954E-03 -.137E-01 -.116E+01 -.587E-03 0.279E-03 -.619E-03
-.494E+00 -.561E+00 0.287E+04 0.488E+00 0.560E+00 -.287E+04 0.115E-01 0.778E-02 -.116E+01 -.904E-03 0.448E-03 -.706E-03
-.168E+00 -.492E+00 0.287E+04 0.166E+00 0.498E+00 -.287E+04 -.472E-03 -.145E-02 -.122E+01 -.213E-03 -.890E-04 -.617E-04
-.287E+00 0.392E-02 0.287E+04 0.282E+00 -.242E-01 -.287E+04 -.803E-02 0.161E-01 -.118E+01 0.228E-02 0.270E-03 -.869E-03
-.698E+00 -.111E+00 0.287E+04 0.638E+00 0.886E-01 -.287E+04 0.353E-01 0.163E-01 -.121E+01 0.989E-03 -.102E-02 -.753E-03
-.779E+00 -.434E-01 0.287E+04 0.775E+00 0.426E-01 -.287E+04 0.200E-02 -.148E-02 -.122E+01 -.198E-03 0.475E-03 -.144E-02
0.130E+00 -.105E+00 0.287E+04 -.149E+00 0.121E+00 -.287E+04 0.741E-02 -.173E-01 -.118E+01 0.663E-03 0.854E-03 0.168E-03
0.110E+00 0.195E+00 0.287E+04 -.112E+00 -.145E+00 -.287E+04 -.105E-02 -.239E-01 -.121E+01 0.162E-03 -.100E-02 -.276E-03
0.397E+00 0.193E+00 0.287E+04 -.386E+00 -.165E+00 -.287E+04 -.172E-01 -.109E-01 -.119E+01 0.732E-03 -.649E-03 -.384E-03
0.158E+00 0.372E+00 0.287E+04 -.158E+00 -.365E+00 -.287E+04 -.130E-03 -.971E-03 -.123E+01 0.635E-03 -.897E-03 -.696E-03
0.454E+00 -.245E+00 0.287E+04 -.472E+00 0.260E+00 -.287E+04 0.197E-01 0.109E-03 -.119E+01 -.761E-03 -.671E-03 0.132E-03
-.171E-01 0.433E+00 0.287E+04 0.568E-01 -.450E+00 -.287E+04 -.212E-01 0.105E-01 -.120E+01 -.276E-03 -.702E-03 -.883E-03
0.253E+00 0.968E-01 0.287E+04 -.249E+00 -.114E+00 -.287E+04 0.929E-02 0.157E-01 -.118E+01 -.196E-02 0.745E-03 -.645E-03
0.573E+00 0.420E+00 0.287E+04 -.546E+00 -.417E+00 -.287E+04 -.173E-01 -.113E-01 -.119E+01 -.138E-02 0.132E-02 -.327E-03
0.810E+00 0.161E+00 0.287E+04 -.809E+00 -.156E+00 -.287E+04 -.330E-02 -.256E-02 -.112E+01 -.119E-03 0.162E-03 0.288E-03
0.583E+00 0.130E+00 0.105E+04 -.589E+00 -.147E+00 -.105E+04 -.225E-02 -.105E-01 -.231E+00 0.138E-02 0.100E-03 -.144E-02
-.195E+01 -.676E+00 0.105E+04 0.198E+01 0.681E+00 -.105E+04 -.604E-02 0.263E-02 -.216E+00 0.130E-02 0.563E-03 -.139E-02
-.182E+01 -.133E+01 0.105E+04 0.181E+01 0.133E+01 -.105E+04 0.809E-02 -.171E-01 -.168E+00 -.104E-02 0.108E-02 -.614E-03
0.202E+01 0.641E+00 0.105E+04 -.202E+01 -.652E+00 -.105E+04 0.460E-01 -.355E-01 -.792E-01 0.219E-02 -.581E-03 -.159E-02
0.536E+00 0.190E+01 0.105E+04 -.566E+00 -.188E+01 -.105E+04 0.112E-01 -.250E-01 -.226E+00 -.843E-03 0.546E-03 -.522E-03
0.322E+01 0.146E+01 0.105E+04 -.323E+01 -.144E+01 -.105E+04 -.168E-01 0.246E-01 -.101E+00 -.874E-03 0.101E-02 -.110E-02
-.138E+00 -.439E+00 0.105E+04 0.153E+00 0.472E+00 -.105E+04 0.524E-02 -.325E-01 -.226E+00 -.424E-03 0.529E-03 -.803E-04
-.194E+01 -.519E+00 0.105E+04 0.201E+01 0.566E+00 -.105E+04 0.224E-01 -.304E-02 -.203E+00 0.250E-02 -.818E-03 -.918E-03
-.263E+01 -.110E+01 0.106E+04 0.262E+01 0.113E+01 -.106E+04 0.190E-01 -.119E-01 -.239E+00 -.190E-02 0.130E-02 -.138E-02
-.816E+00 -.303E+01 0.105E+04 0.822E+00 0.302E+01 -.105E+04 0.104E-01 0.130E-01 -.250E+00 -.831E-03 0.489E-03 -.202E-03
0.249E+01 -.322E+00 0.106E+04 -.251E+01 0.312E+00 -.106E+04 -.341E-01 -.257E-01 -.113E+00 -.160E-02 0.125E-03 -.154E-02
0.191E+01 0.195E+00 0.105E+04 -.192E+01 -.243E+00 -.105E+04 0.443E-02 -.331E-01 -.220E+00 0.488E-03 -.633E-03 -.936E-03
-.293E+01 0.208E+01 0.105E+04 0.293E+01 -.207E+01 -.105E+04 0.293E-01 -.430E-01 -.256E+00 0.362E-03 -.128E-02 -.136E-02
-.437E+00 0.137E+01 0.105E+04 0.432E+00 -.135E+01 -.105E+04 0.225E-01 -.827E-02 -.229E+00 0.483E-03 -.141E-02 -.111E-02
0.140E+01 0.223E+01 0.106E+04 -.146E+01 -.220E+01 -.106E+04 -.715E-02 -.667E-02 -.227E+00 -.199E-02 0.415E-03 -.143E-02
-.123E+00 -.131E+01 0.105E+04 0.135E+00 0.132E+01 -.105E+04 -.134E-01 0.666E-03 -.238E+00 0.784E-03 -.141E-02 -.688E-03
0.212E+01 0.118E+02 -.759E+03 -.234E+01 -.117E+02 0.759E+03 0.226E+00 -.118E+00 0.113E+00 -.214E-02 0.157E-03 -.294E-02
0.111E+02 -.113E+02 -.772E+03 -.111E+02 0.111E+02 0.772E+03 0.186E-02 0.183E+00 0.184E+00 0.311E-03 0.157E-03 -.260E-02
0.148E+02 0.756E+01 -.786E+03 -.146E+02 -.739E+01 0.786E+03 -.269E+00 -.163E+00 0.527E-01 0.999E-03 -.494E-03 -.249E-02
0.555E+01 -.455E+01 -.779E+03 -.552E+01 0.454E+01 0.779E+03 -.251E-01 -.219E-02 0.438E+00 0.138E-02 0.201E-03 -.125E-02
-.192E+01 0.134E+02 -.776E+03 0.196E+01 -.134E+02 0.775E+03 -.467E-01 -.293E-01 0.529E+00 -.727E-03 -.103E-02 -.124E-02
-.627E+00 -.639E-01 -.788E+03 0.643E+00 0.622E-01 0.788E+03 -.866E-02 0.830E-02 0.460E+00 -.640E-03 0.625E-03 -.723E-03
0.408E+01 0.106E+02 -.777E+03 -.408E+01 -.106E+02 0.777E+03 -.321E-02 -.299E-02 0.436E+00 -.119E-02 0.715E-05 -.203E-02
0.470E+01 -.442E+01 -.781E+03 -.465E+01 0.441E+01 0.781E+03 -.448E-01 0.101E-01 0.527E+00 0.877E-03 -.261E-03 -.150E-02
-.106E+02 -.693E+01 -.779E+03 0.106E+02 0.692E+01 0.779E+03 0.103E-01 -.516E-02 0.447E+00 -.624E-03 0.179E-02 -.551E-03
-.124E+02 0.819E+01 -.757E+03 0.124E+02 -.825E+01 0.756E+03 0.414E-02 0.634E-01 0.538E+00 -.532E-03 0.556E-04 -.135E-02
-.601E+01 -.117E+02 -.751E+03 0.598E+01 0.117E+02 0.751E+03 0.184E-01 -.918E-02 0.410E+00 -.108E-02 0.208E-02 -.228E-02
-.362E+01 0.358E+01 -.778E+03 0.365E+01 -.361E+01 0.778E+03 -.346E-01 0.300E-01 0.530E+00 0.164E-02 -.658E-03 -.724E-03
-.515E+01 -.805E+01 -.784E+03 0.515E+01 0.803E+01 0.784E+03 -.971E-02 0.239E-01 0.451E+00 -.891E-03 0.811E-03 -.131E-02
0.172E+01 0.119E+01 -.783E+03 -.175E+01 -.115E+01 0.783E+03 0.346E-01 -.349E-01 0.521E+00 0.115E-02 -.122E-02 -.175E-02
0.103E+01 -.126E+02 -.774E+03 -.110E+01 0.126E+02 0.774E+03 0.621E-01 -.125E-01 0.545E+00 0.663E-03 -.272E-03 -.173E-02
-.397E+01 0.396E+01 -.792E+03 0.395E+01 -.397E+01 0.791E+03 0.141E-01 0.100E-01 0.376E+00 0.778E-03 -.199E-02 -.112E-02
-.380E+02 0.203E+02 -.243E+04 0.385E+02 -.204E+02 0.243E+04 -.507E+00 0.611E-01 0.742E+00 -.179E-03 0.565E-03 -.182E-02
0.446E+01 0.773E+02 -.256E+04 -.426E+01 -.777E+02 0.256E+04 -.207E+00 0.361E+00 0.972E+00 -.714E-03 -.126E-02 -.187E-02
0.583E+02 0.190E+02 -.244E+04 -.584E+02 -.191E+02 0.244E+04 0.115E+00 0.106E+00 0.197E+01 -.106E-02 0.745E-04 -.240E-02
-.312E+02 0.520E+02 -.260E+04 0.312E+02 -.520E+02 0.260E+04 -.145E-02 0.210E-01 0.694E+00 0.518E-03 -.153E-02 -.882E-03
0.104E+02 -.810E+02 -.253E+04 -.103E+02 0.814E+02 0.253E+04 -.193E+00 -.412E+00 0.806E+00 -.236E-03 0.139E-02 -.267E-02
0.485E+01 -.211E+02 -.263E+04 -.486E+01 0.211E+02 0.263E+04 0.166E-01 0.149E-01 0.926E+00 0.265E-03 -.200E-03 -.169E-02
0.420E+02 -.469E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.145E+00 -.252E+00 0.730E+00 0.763E-04 0.512E-03 -.171E-02
0.150E+01 0.117E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 -.760E-02 0.234E-01 0.940E+00 0.854E-05 -.324E-03 -.125E-02
0.319E+02 0.403E+02 -.260E+04 -.321E+02 -.407E+02 0.260E+04 0.207E+00 0.382E+00 0.120E+01 -.130E-03 -.444E-03 -.234E-02
0.353E+02 0.668E+01 -.260E+04 -.357E+02 -.667E+01 0.259E+04 0.395E+00 -.199E-01 0.106E+01 0.393E-03 -.644E-04 -.140E-02
-.614E+01 0.164E+02 -.263E+04 0.613E+01 -.164E+02 0.263E+04 0.236E-02 -.571E-02 0.973E+00 0.338E-03 -.847E-03 -.117E-02
-.519E+02 0.986E+01 -.258E+04 0.519E+02 -.985E+01 0.258E+04 -.601E-01 -.663E-02 0.826E+00 0.871E-03 0.370E-03 -.776E-03
-.548E+01 0.259E+01 -.263E+04 0.548E+01 -.266E+01 0.263E+04 -.287E-02 0.693E-01 0.983E+00 -.283E-03 -.336E-03 -.209E-02
-.432E+02 -.550E+02 -.257E+04 0.432E+02 0.549E+02 0.257E+04 -.560E-02 0.231E-01 0.573E+00 0.285E-03 0.155E-02 -.213E-02
-.797E+00 -.311E+02 -.262E+04 0.824E+00 0.310E+02 0.262E+04 -.249E-01 0.285E-01 0.951E+00 0.115E-04 -.218E-03 -.263E-02
-.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.377E-01 -.141E-02 0.977E+00 -.112E-03 0.755E-03 -.121E-02
-.440E+02 0.919E+02 -.268E+03 0.478E+02 -.993E+02 0.267E+03 -.362E+01 0.718E+01 0.177E+01 0.173E-04 -.146E-03 -.414E-04
-.450E+02 -.650E+02 -.244E+03 0.489E+02 0.711E+02 0.238E+03 -.359E+01 -.564E+01 0.477E+01 0.201E-04 0.677E-04 -.127E-03
-.359E+02 0.719E+00 -.315E+03 0.425E+02 -.297E+00 0.316E+03 -.690E+01 -.407E+00 -.196E+01 -.141E-03 -.317E-04 -.569E-04
0.562E+02 -.766E+02 -.326E+03 -.601E+02 0.837E+02 0.328E+03 0.386E+01 -.710E+01 -.169E+01 -.121E-03 0.236E-04 -.268E-05
0.869E+01 0.314E+02 -.167E+04 -.375E+02 -.249E+02 0.169E+04 0.281E+02 -.665E+01 -.265E+02 -.279E-03 -.174E-03 -.513E-03
0.139E+03 0.638E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.577E+01 -.729E-03 -.182E-03 -.326E-03
-.327E+03 0.368E+02 -.145E+04 0.377E+03 -.407E+02 0.144E+04 -.491E+02 0.451E+01 0.554E+01 0.112E-02 -.243E-03 0.149E-02
0.135E+03 -.233E+03 -.143E+04 -.157E+03 0.271E+03 0.145E+04 0.221E+02 -.377E+02 -.220E+02 -.475E-03 0.881E-03 0.209E-02
0.988E+02 0.146E+03 -.146E+04 -.104E+03 -.157E+03 0.146E+04 0.501E+01 0.921E+01 -.162E+01 0.435E-04 -.218E-03 0.147E-02
-----------------------------------------------------------------------------------------------
-.123E+02 -.799E+00 0.363E+02 0.995E-13 -.114E-12 -.864E-11 0.123E+02 0.800E+00 -.362E+02 -.523E-03 -.504E-04 -.743E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08722 6.40122 29.05042 -0.007621 0.007334 -0.208624
9.70137 8.80157 29.05042 -0.001648 -0.003704 -0.210815
8.31553 6.40120 29.05049 0.004906 0.007180 -0.206497
6.92966 8.80157 29.05029 -0.002308 0.004121 -0.240809
12.47295 4.00076 29.05024 -0.011619 -0.003899 -0.201890
11.08696 1.60027 29.05014 -0.024002 -0.007291 -0.242500
9.70135 4.00082 29.05026 -0.002627 -0.001854 -0.238847
2.77196 1.60033 29.05026 -0.010711 -0.000934 -0.204568
15.24483 8.80181 29.05026 -0.003010 0.024536 -0.234603
13.85895 6.40139 29.05031 -0.005346 0.017076 -0.202968
12.47310 8.80160 29.05023 0.000117 0.005035 -0.236583
5.54382 6.40133 29.05042 0.001173 0.014621 -0.201354
8.31572 1.60031 29.05020 0.018442 -0.007746 -0.240779
6.92980 4.00078 29.05039 0.011025 -0.000988 -0.202271
5.54394 1.60033 29.05030 0.009249 -0.006676 -0.202818
4.15795 4.00083 29.05011 -0.002996 0.002383 -0.223516
12.47293 7.20106 2.26516 -0.006277 -0.027410 0.178849
11.08727 4.80105 2.26512 0.015786 0.008257 0.171672
9.70132 7.20120 2.26555 0.002708 -0.009822 0.227907
2.77250 4.80044 2.26616 0.049948 -0.046934 0.304284
5.54356 0.00007 2.26510 -0.019040 -0.007378 0.173528
4.15766 2.40106 2.26597 -0.022242 0.049138 0.283752
2.77218 0.00010 2.26504 0.020625 0.000329 0.161086
1.38687 2.40088 2.26559 0.091382 0.043400 0.239412
8.31552 4.80112 2.26509 0.007650 0.014845 0.160880
6.92978 7.20122 2.26511 0.015808 -0.003590 0.166978
5.54312 4.80054 2.26594 -0.056917 -0.035460 0.259385
4.15784 7.20055 2.26544 -0.002123 -0.081379 0.202219
9.70146 2.40013 2.26507 0.023093 -0.031047 0.168048
8.31568 0.00027 2.26512 0.017603 0.011547 0.169400
6.92903 2.40072 2.26536 -0.066678 0.023166 0.195779
11.08703 0.00027 2.26507 -0.001423 0.015470 0.155757
5.53400 3.19818 4.53485 0.001495 0.004581 0.018209
4.16002 5.58845 4.54074 0.002056 -0.002343 0.026506
2.78508 3.20196 4.54885 0.001388 0.001682 0.021711
12.47365 5.59688 4.52255 0.003640 -0.004473 0.038099
6.93576 0.79639 4.51605 -0.001116 0.006302 0.039632
11.09154 7.99611 4.52035 0.006389 0.006951 0.030346
4.15924 0.79103 4.52003 0.001192 0.010196 0.040297
13.86414 7.99716 4.51522 0.001874 0.000051 0.039900
9.70290 5.59335 4.52383 0.001314 -0.009346 0.028743
8.32214 3.18924 4.50995 -0.005711 -0.000756 0.040811
6.93419 5.60023 4.51658 -0.005916 -0.009355 0.039014
11.09217 3.19316 4.51578 -0.001172 -0.002300 0.042182
8.31609 7.99590 4.52179 -0.008172 0.006511 0.030918
1.38605 0.79735 4.51530 -0.001176 0.004570 0.036669
5.54226 8.00002 4.51302 -0.003398 -0.001253 0.041596
9.70388 0.79456 4.52667 0.001828 0.005311 0.030663
6.95778 3.98609 6.78193 -0.010005 0.012902 0.028574
5.55694 1.56499 6.81310 -0.008274 0.018396 0.000325
4.15993 3.98148 6.88457 0.009942 -0.005202 -0.142633
8.32326 1.58480 6.83357 0.000877 0.005439 -0.012004
5.55946 6.40888 6.81139 -0.005369 -0.026501 0.008644
15.24860 8.79106 6.82687 0.003632 0.007973 -0.022978
13.85142 6.40497 6.81981 0.007905 -0.014064 -0.011019
12.47905 8.78771 6.82404 -0.003783 -0.000482 -0.024212
2.76635 1.56616 6.81567 0.010009 0.017622 -0.003144
12.45475 3.99083 6.81984 0.018658 -0.002050 -0.011712
11.08955 1.58743 6.82635 -0.007764 -0.004483 -0.016831
9.70884 3.98797 6.82869 -0.009284 0.003380 -0.018526
9.70555 8.78238 6.82521 -0.004740 0.001130 -0.022575
8.32369 6.39105 6.83719 -0.007754 -0.009206 0.000981
6.93311 8.78822 6.82341 0.001941 -0.002458 -0.025138
11.08723 6.39084 6.82776 -0.001540 -0.001088 -0.022855
7.21753 3.38496 9.61196 0.160650 -0.180108 -0.044858
7.21389 4.88960 9.25263 0.322842 0.450126 -0.603402
5.18162 4.13940 9.39194 -0.246983 0.017275 -0.112883
3.78531 4.90437 9.32101 -0.008283 -0.016699 0.041434
6.77576 4.23260 9.82967 -0.707520 -0.197113 -1.772777
4.21773 4.05044 9.11686 -0.097592 0.000944 0.087778
8.47590 4.46633 11.73106 0.686110 0.550125 0.118950
6.43601 5.71589 12.51727 0.342579 0.458011 -0.551079
7.04335 4.54701 11.90230 -0.483697 -1.072525 2.867149
-----------------------------------------------------------------------------------
total drift: 0.000108 0.000367 0.002719
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.8970412341 eV
energy without entropy= -454.8995862837 energy(sigma->0) = -454.89788958
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.204 7.798
2 0.377 0.217 7.204 7.798
3 0.377 0.217 7.204 7.798
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.798
8 0.376 0.217 7.204 7.798
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.798
11 0.376 0.217 7.204 7.798
12 0.376 0.217 7.204 7.798
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.798
15 0.376 0.217 7.204 7.798
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 7.843
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 7.844
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 0.368 0.278 7.197 7.842
30 0.367 0.277 7.197 7.842
31 0.366 0.276 7.203 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 7.833
35 0.365 0.273 7.193 7.831
36 0.365 0.272 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 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.271 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 7.198 7.835
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 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 0.616 0.352 2.117
66 1.154 0.641 0.355 2.150
67 1.135 0.709 0.333 2.177
68 1.166 0.621 0.348 2.136
69 0.148 0.645 0.000 0.793
70 0.147 0.639 0.000 0.787
71 0.154 0.627 0.000 0.781
72 0.155 0.623 0.000 0.778
73 0.526 0.692 0.117 1.334
--------------------------------------------------
tot 29.46 21.54 462.37 513.37
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): 6077.448
User time (sec): 5070.413
System time (sec): 1007.035
Elapsed time (sec): 6082.530
Maximum memory used (kb): 219604.
Average memory used (kb): N/A
Minor page faults: 200856
Major page faults: 0
Voluntary context switches: 3578