iterations/neb3_max1_image04_iter29_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 2024.10.16 10:27:39
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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.79 26 2.79
19 2.79
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 2.77 32 2.79 23 2.79
26 2.79
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79
24 2.80
7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.79 18 2.79
29 2.79
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.79
22 2.80
9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.79 30 2.79
28 2.80
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.79 30 2.79
17 2.79
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 2.79 28 2.79
27 2.80
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.79 29 2.79
31 2.80
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 2.79 31 2.79
27 2.80
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 10 2.77 15 2.77 27 2.80 22 2.80
20 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 10 2.79 1 2.79 11 2.79
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.79 1 2.79 2 2.80
20 0.001 0.500 0.079- 36 2.76 22 2.76 27 2.76 24 2.77 34 2.77 28 2.77 35 2.77 18 2.77
17 2.77 16 2.80 5 2.80 10 2.80
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.79 15 2.79 11 2.79
22 0.250 0.250 0.078- 33 2.76 39 2.76 20 2.76 24 2.76 27 2.77 31 2.77 35 2.77 23 2.77
21 2.77 16 2.80 8 2.80 15 2.80
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.79 8 2.79 4 2.79
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.79 5 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.78 3 2.79 14 2.79 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.078- 43 2.76 20 2.76 22 2.77 34 2.77 33 2.77 28 2.77 31 2.77 26 2.78
25 2.78 16 2.80 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 12 2.79 10 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.79 11 2.79
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 9 2.79 6 2.79 4 2.79
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.77 31 2.77 39 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 20 2.77 36 2.77 43 2.77 40 2.78 28 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.085 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78
24 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 37 2.77 48 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 0.083 0.156- 32 2.76 24 2.76 23 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.62 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
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 47 2.79 55 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
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 36 2.79 51 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 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 46 2.79 51 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 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 43 2.81
45 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.58 67 2.20
66 0.396 0.511 0.317- 69 0.99 65 1.58 67 2.20 49 2.62
67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.60 65 2.20 66 2.20 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.64
69 0.387 0.439 0.335- 65 0.98 66 0.99 67 1.60
70 0.169 0.421 0.314- 68 0.98 67 1.01
71 0.530 0.468 0.404-
72 0.283 0.598 0.430-
73 0.401 0.469 0.416-
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)
0.666681470 0.666772890 0.999519520
0.416748050 0.916701410 0.999515480
0.416752280 0.666768340 0.999529850
0.166721840 0.916746020 0.999456550
0.916687270 0.416691780 0.999520070
0.916629100 0.166663520 0.999442400
0.666734460 0.416713950 0.999457640
0.166682840 0.166711070 0.999515340
0.916651360 0.916888450 0.999466900
0.916659080 0.666847920 0.999528070
0.666733860 0.916757250 0.999459680
0.166703770 0.666825630 0.999541230
0.666882660 0.166670460 0.999449570
0.416822230 0.416716000 0.999535730
0.416833440 0.166680240 0.999525040
0.166724630 0.416742780 0.999470220
0.750136730 0.749865130 0.078272230
0.750141980 0.500105400 0.078253920
0.500123870 0.749986960 0.078386620
0.000520260 0.499734650 0.078536760
0.499987370 0.000009870 0.078257180
0.249783010 0.250380350 0.078487810
0.250188100 0.000057830 0.078231370
0.000458390 0.250347030 0.078392770
0.500061920 0.500147420 0.078243510
0.250181930 0.750010440 0.078258570
0.249863860 0.499805500 0.078454680
0.000353430 0.749468940 0.078335580
0.750306280 0.249843010 0.078254070
0.750143080 0.000119140 0.078258210
0.499588400 0.250225190 0.078313990
0.000018760 0.000139430 0.078231690
0.332714990 0.333145120 0.156153730
0.084282480 0.582057800 0.156376580
0.084512590 0.333494390 0.156609540
0.833712790 0.582923940 0.155762500
0.584156780 0.083003800 0.155541040
0.584094620 0.832871440 0.155671260
0.334000530 0.082475610 0.155673930
0.834125130 0.832924480 0.155517450
0.583989370 0.582522430 0.155793010
0.584540290 0.332210610 0.155352410
0.333886310 0.583205300 0.155581430
0.834241230 0.332586460 0.155532580
0.333687770 0.832839410 0.155725120
0.083539060 0.083085850 0.155505580
0.083355920 0.833199810 0.155450860
0.833936120 0.082806990 0.155891150
0.420000300 0.415231970 0.233494170
0.419721360 0.163101800 0.234469340
0.168068080 0.414629760 0.236623030
0.668274000 0.165095300 0.235161350
0.167824250 0.667330920 0.234457040
0.917656930 0.915636130 0.234914860
0.916000350 0.666979410 0.234692840
0.668013550 0.915245940 0.234808830
0.168039370 0.163237890 0.234539220
0.915753070 0.415649610 0.234671190
0.917629900 0.165320020 0.234900050
0.668067320 0.415384500 0.234978820
0.418116060 0.914705170 0.234848670
0.418021400 0.665600690 0.235318980
0.167792080 0.915289670 0.234789470
0.667309920 0.665610050 0.234937210
0.475196930 0.351553190 0.331029910
0.396123850 0.511167310 0.317240020
0.250863750 0.430839620 0.323131150
0.085766840 0.509725030 0.320978290
0.387142680 0.439321470 0.334625730
0.168706900 0.420818280 0.313887790
0.529644490 0.468429380 0.404165490
0.282911690 0.597929060 0.430369690
0.401237450 0.468989850 0.415507850
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)
0.66668147 0.66677289 0.99951952
0.41674805 0.91670141 0.99951548
0.41675228 0.66676834 0.99952985
0.16672184 0.91674602 0.99945655
0.91668727 0.41669178 0.99952007
0.91662910 0.16666352 0.99944240
0.66673446 0.41671395 0.99945764
0.16668284 0.16671107 0.99951534
0.91665136 0.91688845 0.99946690
0.91665908 0.66684792 0.99952807
0.66673386 0.91675725 0.99945968
0.16670377 0.66682563 0.99954123
0.66688266 0.16667046 0.99944957
0.41682223 0.41671600 0.99953573
0.41683344 0.16668024 0.99952504
0.16672463 0.41674278 0.99947022
0.75013673 0.74986513 0.07827223
0.75014198 0.50010540 0.07825392
0.50012387 0.74998696 0.07838662
0.00052026 0.49973465 0.07853676
0.49998737 0.00000987 0.07825718
0.24978301 0.25038035 0.07848781
0.25018810 0.00005783 0.07823137
0.00045839 0.25034703 0.07839277
0.50006192 0.50014742 0.07824351
0.25018193 0.75001044 0.07825857
0.24986386 0.49980550 0.07845468
0.00035343 0.74946894 0.07833558
0.75030628 0.24984301 0.07825407
0.75014308 0.00011914 0.07825821
0.49958840 0.25022519 0.07831399
0.00001876 0.00013943 0.07823169
0.33271499 0.33314512 0.15615373
0.08428248 0.58205780 0.15637658
0.08451259 0.33349439 0.15660954
0.83371279 0.58292394 0.15576250
0.58415678 0.08300380 0.15554104
0.58409462 0.83287144 0.15567126
0.33400053 0.08247561 0.15567393
0.83412513 0.83292448 0.15551745
0.58398937 0.58252243 0.15579301
0.58454029 0.33221061 0.15535241
0.33388631 0.58320530 0.15558143
0.83424123 0.33258646 0.15553258
0.33368777 0.83283941 0.15572512
0.08353906 0.08308585 0.15550558
0.08335592 0.83319981 0.15545086
0.83393612 0.08280699 0.15589115
0.42000030 0.41523197 0.23349417
0.41972136 0.16310180 0.23446934
0.16806808 0.41462976 0.23662303
0.66827400 0.16509530 0.23516135
0.16782425 0.66733092 0.23445704
0.91765693 0.91563613 0.23491486
0.91600035 0.66697941 0.23469284
0.66801355 0.91524594 0.23480883
0.16803937 0.16323789 0.23453922
0.91575307 0.41564961 0.23467119
0.91762990 0.16532002 0.23490005
0.66806732 0.41538450 0.23497882
0.41811606 0.91470517 0.23484867
0.41802140 0.66560069 0.23531898
0.16779208 0.91528967 0.23478947
0.66730992 0.66561005 0.23493721
0.47519693 0.35155319 0.33102991
0.39612385 0.51116731 0.31724002
0.25086375 0.43083962 0.32313115
0.08576684 0.50972503 0.32097829
0.38714268 0.43932147 0.33462573
0.16870690 0.42081828 0.31388779
0.52964449 0.46842938 0.40416549
0.28291169 0.59792906 0.43036969
0.40123745 0.46898985 0.41550785
position of ions in cartesian coordinates (Angst):
11.08765295 6.40204460 29.03845091
9.70213237 8.80174254 29.03833354
8.31668780 6.40200091 29.03875102
6.93036408 8.80217087 29.03662148
12.47313013 4.00088156 29.03846689
11.08646605 1.60022596 29.03621039
9.70205122 4.00109443 29.03665314
2.77215046 1.60068251 29.03832947
15.24554722 8.80353841 29.03692217
13.85954564 6.40276500 29.03869931
12.47400959 8.80227869 29.03671241
5.54474256 6.40255099 29.03908164
8.31759072 1.60029260 29.03641869
6.93131068 4.00111411 29.03892185
5.54537424 1.60038650 29.03861128
4.15865206 4.00137124 29.03701862
12.47353075 7.19985782 2.27399692
11.08905839 4.80178052 2.27346497
9.70233854 7.20102758 2.27732022
2.77602211 4.79822075 2.28168215
5.54336468 0.00009477 2.27355968
4.15729020 2.40403620 2.28026004
2.77413102 0.00055526 2.27280984
1.39286837 2.40371628 2.27749890
8.31667871 4.80218398 2.27316253
6.93138740 7.20125302 2.27360006
5.54086242 4.79890102 2.27929753
4.15856203 7.19605379 2.27583739
9.70356292 2.39887691 2.27346933
8.31742175 0.00114393 2.27358960
6.92599745 2.40254643 2.27521015
0.00098091 0.00133874 2.27281913
5.53555113 3.19870521 4.53664219
4.16103973 5.58864953 4.54311652
2.78569211 3.20205874 4.54988457
12.47470003 5.59696580 4.52527601
6.93661521 0.79696406 4.51884207
11.09277981 7.99684598 4.52262527
4.16022989 0.79189262 4.52270284
13.86513710 7.99735525 4.51815672
9.70381570 5.59311069 4.52616240
8.32233264 3.18973248 4.51336191
6.93473354 5.59966729 4.52001549
11.09282549 3.19334121 4.51859628
8.31636655 7.99653844 4.52419004
1.38677146 0.79775187 4.51781187
5.54296023 7.99999884 4.51622212
9.70480277 0.79507438 4.52901361
6.95831898 3.98686514 6.78356836
5.55755541 1.56602797 6.81189940
4.16183333 3.98108300 6.87446929
8.32428454 1.58516864 6.83200396
5.55996626 6.40740255 6.81154206
15.24975370 8.79151422 6.82484283
13.85297127 6.40402751 6.81839261
12.47981952 8.78776779 6.82176240
2.76793677 1.56733465 6.81392958
12.45699553 3.99087513 6.81776363
11.09011419 1.58732630 6.82441256
9.70945877 3.98832966 6.82670102
9.70623331 8.78257557 6.82291985
8.32428559 6.39078968 6.83658349
6.93415652 8.78818767 6.82119995
11.08817437 6.39087955 6.82549215
7.21727837 3.37545098 9.61721667
7.22541593 4.90799186 9.21658713
5.16963919 4.13672257 9.38773866
3.77652359 4.89414376 9.32519289
6.72756877 4.21816137 9.72168391
4.20322162 4.04050230 9.11919677
8.46883033 4.49764204 11.74198153
6.45120345 5.74103802 12.50327669
7.04830126 4.50302342 12.07150442
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4764 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4217800E+04 (-0.2538306E+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 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14400.939558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003521 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866104
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -400073.46009922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89189715
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00180024
eigenvalues EBANDS = 2458.04233162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.80033736 eV
energy without entropy = 4217.79853712 energy(sigma->0) = 4217.79973728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4323257E+04 (-0.3926921E+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 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14400.939558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003521 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866104
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -400073.46009922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89189715
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00366186
eigenvalues EBANDS = -1865.20888715
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.45634351 eV
energy without entropy = -105.45268165 energy(sigma->0) = -105.45512289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3215511E+03 (-0.3008305E+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 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14400.939558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003521 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866104
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -400073.46009922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89189715
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01437598
eigenvalues EBANDS = -2186.77803341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.00745193 eV
energy without entropy = -427.02182791 energy(sigma->0) = -427.01224392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8528033E+01 (-0.8427768E+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 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14400.939558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003521 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866104
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -400073.46009922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89189715
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01522325
eigenvalues EBANDS = -2195.30691343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.53548467 eV
energy without entropy = -435.55070792 energy(sigma->0) = -435.54055909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2863251E+00 (-0.2856884E+00)
number of electron 674.0000014 magnetization 69.8822883
augmentation part 188.3694142 magnetization 53.6030100
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000290 electrons x Angstroem
Tr[quadrupol] -14400.939558
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10025E+02 rms(broyden)= 0.10024E+02
rms(prec ) = 0.10099E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866104
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -400073.46009922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.89189715
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01522651
eigenvalues EBANDS = -2195.59324179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.82180977 eV
energy without entropy = -435.83703628 energy(sigma->0) = -435.82688528
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9698
total energy-change (2. order) : 0.4799690E+02 (-0.1084038E+02)
number of electron 674.0000015 magnetization 67.0155798
augmentation part 199.4904177 magnetization 50.9537954
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.803817 electrons x Angstroem
Tr[quadrupol] -14386.625895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018903 eV
added-field ion interaction 16.963311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72244E+01 rms(broyden)= 0.72238E+01
rms(prec ) = 0.77020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.59659092
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399217.01567762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.03986339
PAW double counting = 52130.75673965 -50422.88049863
entropy T*S EENTRO = 0.02301670
eigenvalues EBANDS = -2936.16876730
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.82491005 eV
energy without entropy = -387.84792676 energy(sigma->0) = -387.83258229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11263
total energy-change (2. order) :-0.3841784E+03 (-0.4162236E+02)
number of electron 674.0000013 magnetization 65.3940490
augmentation part 182.2324065 magnetization 47.6514981
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.335475 electrons x Angstroem
Tr[quadrupol] -14406.611098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.174267 eV
added-field ion interaction -152.603104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14442E+02 rms(broyden)= 0.14441E+02
rms(prec ) = 0.19300E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
1.0820 0.1607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1199.87481131
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -400125.10691141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.72209650
PAW double counting = 56179.53521072 -54505.60746819
entropy T*S EENTRO = -0.00044298
eigenvalues EBANDS = -2200.24443751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -772.00331872 eV
energy without entropy = -772.00287575 energy(sigma->0) = -772.00317106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) : 0.2745477E+03 (-0.1153531E+02)
number of electron 674.0000015 magnetization 62.5974887
augmentation part 196.1621829 magnetization 49.9935020
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.429888 electrons x Angstroem
Tr[quadrupol] -14405.203550
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.172735 eV
added-field ion interaction 73.028717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91054E+01 rms(broyden)= 0.91051E+01
rms(prec ) = 0.10374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
1.4209 0.3419 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.50816459
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399829.31029304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.23218732
PAW double counting = 58165.87426933 -56516.70721645
entropy T*S EENTRO = 0.01067297
eigenvalues EBANDS = -2423.88725089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.45564334 eV
energy without entropy = -497.46631631 energy(sigma->0) = -497.45920100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10183
total energy-change (2. order) : 0.9273637E+02 (-0.6901089E+01)
number of electron 674.0000015 magnetization 60.2940506
augmentation part 201.1081019 magnetization 47.9128956
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.092628 electrons x Angstroem
Tr[quadrupol] -14383.768829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000251 eV
added-field ion interaction -1.954780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52938E+01 rms(broyden)= 0.52937E+01
rms(prec ) = 0.68183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
1.7249 0.5975 0.3939 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69715103
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399203.29326062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69033770
PAW double counting = 60891.48509982 -59271.73697124
entropy T*S EENTRO = -0.00036235
eigenvalues EBANDS = -2857.38509056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.71927341 eV
energy without entropy = -404.71891106 energy(sigma->0) = -404.71915263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10311
total energy-change (2. order) : 0.6806377E+01 (-0.4329796E+01)
number of electron 674.0000015 magnetization 58.6583917
augmentation part 200.1136880 magnetization 43.7202765
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.227264 electrons x Angstroem
Tr[quadrupol] -14405.700098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.145128 eV
added-field ion interaction -60.293632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45970E+01 rms(broyden)= 0.45965E+01
rms(prec ) = 0.64653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6879
1.8847 0.6566 0.3853 0.3853 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.21342205
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399753.94276355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20858613
PAW double counting = 61388.33401629 -59761.93908812
entropy T*S EENTRO = -0.02442984
eigenvalues EBANDS = -2247.58646235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.91289657 eV
energy without entropy = -397.88846673 energy(sigma->0) = -397.90475329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10265
total energy-change (2. order) : 0.7949168E+01 (-0.2414089E+01)
number of electron 674.0000015 magnetization 56.9202566
augmentation part 199.4852003 magnetization 41.5659862
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.577847 electrons x Angstroem
Tr[quadrupol] -14417.116188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009769 eV
added-field ion interaction -19.090909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45812E+01 rms(broyden)= 0.45810E+01
rms(prec ) = 0.58566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
2.1699 0.7370 0.4065 0.4065 0.1304 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.55150515
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399994.33522534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.39776911
PAW double counting = 61877.93054810 -60253.02930930
entropy T*S EENTRO = -0.00056831
eigenvalues EBANDS = -2041.30227056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.96372833 eV
energy without entropy = -389.96316002 energy(sigma->0) = -389.96353890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9952
total energy-change (2. order) : 0.1488207E+02 (-0.7685512E+00)
number of electron 674.0000015 magnetization 55.9852603
augmentation part 200.4910798 magnetization 40.1369136
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.128021 electrons x Angstroem
Tr[quadrupol] -14408.225103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction 4.993479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27610E+01 rms(broyden)= 0.27602E+01
rms(prec ) = 0.34424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
2.0753 0.6434 0.6434 0.3570 0.3570 0.1292 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.64518194
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399795.17075535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98255198
PAW double counting = 62623.21753524 -61007.37931389
entropy T*S EENTRO = -0.00114661
eigenvalues EBANDS = -2239.19953768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.08166154 eV
energy without entropy = -375.08051494 energy(sigma->0) = -375.08127934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) :-0.2322533E+00 (-0.3135694E+00)
number of electron 674.0000015 magnetization 55.3485304
augmentation part 200.8363171 magnetization 39.3004453
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.327492 electrons x Angstroem
Tr[quadrupol] -14403.989554
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003138 eV
added-field ion interaction 8.865447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23517E+01 rms(broyden)= 0.23517E+01
rms(prec ) = 0.30152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
2.0839 0.5127 0.5127 0.4730 0.4064 0.4064 0.1296 0.2148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.51449167
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399695.88163319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99077079
PAW double counting = 62359.68297926 -60741.76304408
entropy T*S EENTRO = -0.00571507
eigenvalues EBANDS = -2343.67558709
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.31391488 eV
energy without entropy = -375.30819981 energy(sigma->0) = -375.31200985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10118
total energy-change (2. order) : 0.9127493E+00 (-0.1276567E+00)
number of electron 674.0000015 magnetization 53.9887270
augmentation part 200.8856963 magnetization 37.9604919
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.339694 electrons x Angstroem
Tr[quadrupol] -14401.453243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003376 eV
added-field ion interaction 12.236329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15311E+01 rms(broyden)= 0.15311E+01
rms(prec ) = 0.18189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
2.1345 0.7524 0.7524 0.6122 0.3813 0.3813 0.1295 0.2345 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.88513548
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399639.25962932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.24619918
PAW double counting = 62347.93779422 -60729.91583544
entropy T*S EENTRO = -0.00938321
eigenvalues EBANDS = -2401.10926934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.40116559 eV
energy without entropy = -374.39178238 energy(sigma->0) = -374.39803785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10454
total energy-change (2. order) :-0.3303437E+01 (-0.1297506E+00)
number of electron 674.0000015 magnetization 51.9426958
augmentation part 201.0123970 magnetization 35.8705610
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.393991 electrons x Angstroem
Tr[quadrupol] -14396.407527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004541 eV
added-field ion interaction 14.192186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12376E+01 rms(broyden)= 0.12375E+01
rms(prec ) = 0.13856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.0910 0.9144 0.9144 0.5468 0.5468 0.3593 0.3593 0.1295 0.2297 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.83982746
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399543.59074661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.11051458
PAW double counting = 62440.96001520 -60824.03850167
entropy T*S EENTRO = -0.00402341
eigenvalues EBANDS = -2497.80551094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.70460257 eV
energy without entropy = -377.70057916 energy(sigma->0) = -377.70326143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) :-0.5745497E+01 (-0.1364162E+00)
number of electron 674.0000015 magnetization 49.5683742
augmentation part 200.9012535 magnetization 34.3200539
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.510177 electrons x Angstroem
Tr[quadrupol] -14395.129593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007615 eV
added-field ion interaction 32.077056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14378E+01 rms(broyden)= 0.14377E+01
rms(prec ) = 0.17562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6405
1.7809 1.1290 1.1290 0.6969 0.6969 0.3559 0.3559 0.3381 0.1295 0.2405
0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.72162395
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399518.55533770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.06526222
PAW double counting = 62378.29125654 -60759.84689555
entropy T*S EENTRO = -0.02183297
eigenvalues EBANDS = -2544.92799901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45009969 eV
energy without entropy = -383.42826672 energy(sigma->0) = -383.44282203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10894
total energy-change (2. order) :-0.3663016E+01 (-0.1519202E+00)
number of electron 674.0000015 magnetization 47.5481269
augmentation part 200.5447353 magnetization 32.3360640
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.580091 electrons x Angstroem
Tr[quadrupol] -14395.349964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009845 eV
added-field ion interaction 26.088161 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98359E+00 rms(broyden)= 0.98357E+00
rms(prec ) = 0.11462E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
1.7596 1.7596 0.9224 0.6940 0.6940 0.5617 0.3512 0.3512 0.1295 0.2490
0.2225 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.73049840
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399548.59870287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77268418
PAW double counting = 62224.46537708 -60602.96978019
entropy T*S EENTRO = -0.00296132
eigenvalues EBANDS = -2513.33405404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.11311594 eV
energy without entropy = -387.11015462 energy(sigma->0) = -387.11212883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10433
total energy-change (2. order) :-0.3258836E+01 (-0.7061286E-01)
number of electron 674.0000015 magnetization 44.8611336
augmentation part 200.4159106 magnetization 30.1591257
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.668829 electrons x Angstroem
Tr[quadrupol] -14395.151591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013087 eV
added-field ion interaction 22.096771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69817E+00 rms(broyden)= 0.69815E+00
rms(prec ) = 0.77162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6696
1.9235 1.9235 0.9394 0.6727 0.6727 0.6601 0.3637 0.3637 0.3966 0.1295
0.2393 0.2309 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.73586648
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399556.67784627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.31198005
PAW double counting = 62222.64705886 -60600.59900308
entropy T*S EENTRO = -0.00756426
eigenvalues EBANDS = -2502.60626686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.37195226 eV
energy without entropy = -390.36438800 energy(sigma->0) = -390.36943084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) :-0.3858198E+01 (-0.7574132E-01)
number of electron 674.0000015 magnetization 41.5275530
augmentation part 200.4313525 magnetization 27.6618009
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.764151 electrons x Angstroem
Tr[quadrupol] -14394.127018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017083 eV
added-field ion interaction 22.966072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66392E+00 rms(broyden)= 0.66392E+00
rms(prec ) = 0.74521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
2.1080 2.1080 0.9088 0.9088 0.7176 0.7176 0.6098 0.3607 0.3607 0.1295
0.3195 0.2419 0.2274 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.60117177
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399536.50463604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.61099540
PAW double counting = 62271.51767364 -60650.06886127
entropy T*S EENTRO = -0.01306612
eigenvalues EBANDS = -2524.19725092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.23015072 eV
energy without entropy = -394.21708460 energy(sigma->0) = -394.22579534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11511
total energy-change (2. order) :-0.3342726E+01 (-0.1006346E+00)
number of electron 674.0000015 magnetization 38.1730493
augmentation part 200.4800911 magnetization 25.5235236
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.816937 electrons x Angstroem
Tr[quadrupol] -14393.993668
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019525 eV
added-field ion interaction 39.177147 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72177E+00 rms(broyden)= 0.72177E+00
rms(prec ) = 0.83146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7264
2.2547 2.2547 1.0879 1.0879 0.7127 0.7127 0.5293 0.4485 0.3572 0.3572
0.1295 0.3118 0.2376 0.2249 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.80980506
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399516.88793087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.44171317
PAW double counting = 62276.80119790 -60655.76012785
entropy T*S EENTRO = -0.01510635
eigenvalues EBANDS = -2560.78625056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.57287667 eV
energy without entropy = -397.55777033 energy(sigma->0) = -397.56784122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11740
total energy-change (2. order) :-0.2820631E+01 (-0.1020627E+00)
number of electron 674.0000015 magnetization 35.2283290
augmentation part 200.4249220 magnetization 23.8925500
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.820848 electrons x Angstroem
Tr[quadrupol] -14394.346726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019712 eV
added-field ion interaction 41.813817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68194E+00 rms(broyden)= 0.68193E+00
rms(prec ) = 0.77111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7541
2.6780 2.2833 1.2457 1.2457 0.6876 0.6876 0.5802 0.5802 0.3577 0.3577
0.1295 0.3458 0.1891 0.2362 0.2362 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.44628693
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399518.74428301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.55719437
PAW double counting = 62239.84909194 -60618.69298407
entropy T*S EENTRO = -0.01480094
eigenvalues EBANDS = -2562.61783550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.39350745 eV
energy without entropy = -400.37870651 energy(sigma->0) = -400.38857380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11616
total energy-change (2. order) :-0.2565824E+01 (-0.7457970E-01)
number of electron 674.0000015 magnetization 29.6578664
augmentation part 200.3270685 magnetization 19.3828051
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.769570 electrons x Angstroem
Tr[quadrupol] -14394.771195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017326 eV
added-field ion interaction 36.905606 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60925E+00 rms(broyden)= 0.60924E+00
rms(prec ) = 0.69180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
3.9863 2.2659 1.3839 1.3839 0.6856 0.6856 0.6675 0.6675 0.3589 0.3589
0.4303 0.1295 0.2966 0.2412 0.2263 0.1890 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.54046176
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399529.18514119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.67548906
PAW double counting = 62179.01695843 -60557.48711944
entropy T*S EENTRO = -0.01582970
eigenvalues EBANDS = -2548.32797311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.95933137 eV
energy without entropy = -402.94350168 energy(sigma->0) = -402.95405481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12832
total energy-change (2. order) :-0.4393544E+01 (-0.1909923E+00)
number of electron 674.0000015 magnetization 26.2283625
augmentation part 200.1135068 magnetization 18.2488471
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.599003 electrons x Angstroem
Tr[quadrupol] -14395.903483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010497 eV
added-field ion interaction 23.364278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65884E+00 rms(broyden)= 0.65883E+00
rms(prec ) = 0.78306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
4.6937 2.3670 1.4179 1.4179 0.6916 0.6916 0.6862 0.6862 0.5251 0.3587
0.3587 0.1295 0.3020 0.3020 0.2347 0.2274 0.1892 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.00596381
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399557.17773727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.39671626
PAW double counting = 62056.73783876 -60434.53464385
entropy T*S EENTRO = -0.02558418
eigenvalues EBANDS = -2508.57925170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.35287536 eV
energy without entropy = -407.32729118 energy(sigma->0) = -407.34434730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11850
total energy-change (2. order) :-0.2007216E+01 (-0.6618739E-01)
number of electron 674.0000015 magnetization 25.0306203
augmentation part 200.0130982 magnetization 18.7134305
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.433392 electrons x Angstroem
Tr[quadrupol] -14397.301480
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005495 eV
added-field ion interaction 15.611471 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70085E+00 rms(broyden)= 0.70084E+00
rms(prec ) = 0.84723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8147
4.6660 2.3542 1.4147 1.4147 0.6911 0.6911 0.6872 0.6872 0.5264 0.3587
0.3587 0.1295 0.3038 0.3038 0.2355 0.2272 0.1891 0.1900 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.25815876
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399581.09193012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.87412332
PAW double counting = 61975.41000706 -60352.88626393
entropy T*S EENTRO = -0.02195788
eigenvalues EBANDS = -2477.72605175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.36009171 eV
energy without entropy = -409.33813383 energy(sigma->0) = -409.35277242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10674
total energy-change (2. order) :-0.2644785E+00 (-0.9315251E-02)
number of electron 674.0000015 magnetization 24.3574954
augmentation part 199.9867698 magnetization 18.5758955
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.406848 electrons x Angstroem
Tr[quadrupol] -14398.882887
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004843 eV
added-field ion interaction 31.649731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64624E+00 rms(broyden)= 0.64624E+00
rms(prec ) = 0.76861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7988
4.6402 2.3455 1.4115 1.4115 0.6927 0.6927 0.6925 0.6925 0.3819 0.5424
0.3587 0.3587 0.3091 0.3091 0.1295 0.2344 0.2277 0.1891 0.1891 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.29707060
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399591.62778769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65920556
PAW double counting = 61944.92348223 -60322.29297380
entropy T*S EENTRO = -0.02141523
eigenvalues EBANDS = -2483.38597468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.62457018 eV
energy without entropy = -409.60315495 energy(sigma->0) = -409.61743177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10687
total energy-change (2. order) :-0.3910572E+00 (-0.3159191E-02)
number of electron 674.0000015 magnetization 24.2336388
augmentation part 199.9769457 magnetization 18.7899030
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.398507 electrons x Angstroem
Tr[quadrupol] -14399.645336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004646 eV
added-field ion interaction 39.323821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63776E+00 rms(broyden)= 0.63775E+00
rms(prec ) = 0.75197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7899
4.6266 2.3422 1.4095 1.4095 0.7298 0.6943 0.6943 0.6932 0.6932 0.5443
0.3587 0.3587 0.1295 0.3037 0.3037 0.2280 0.2280 0.2351 0.2272 0.1890
0.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.97135765
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399596.90891299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.29642243
PAW double counting = 61931.46628684 -60308.82289220
entropy T*S EENTRO = -0.02040712
eigenvalues EBANDS = -2485.82130479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01562735 eV
energy without entropy = -409.99522023 energy(sigma->0) = -410.00882498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11106
total energy-change (2. order) :-0.7287640E-01 (-0.6318281E-03)
number of electron 674.0000015 magnetization 25.2098983
augmentation part 199.9737523 magnetization 19.8298166
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.408979 electrons x Angstroem
Tr[quadrupol] -14399.809158
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004893 eV
added-field ion interaction 44.017958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63023E+00 rms(broyden)= 0.63023E+00
rms(prec ) = 0.73976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
4.6378 2.3187 1.6683 1.4101 1.4101 0.7039 0.7039 0.6702 0.6702 0.5019
0.4718 0.4718 0.3589 0.3589 0.1295 0.2891 0.2891 0.2366 0.2269 0.1890
0.1905 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.66524669
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399597.65190799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.21978563
PAW double counting = 61929.31194396 -60306.67057711
entropy T*S EENTRO = -0.02051326
eigenvalues EBANDS = -2489.76630450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.08850375 eV
energy without entropy = -410.06799049 energy(sigma->0) = -410.08166600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11327
total energy-change (2. order) : 0.2512151E+00 (-0.1744172E-02)
number of electron 674.0000015 magnetization 29.1798788
augmentation part 199.9700403 magnetization 23.2573006
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.481872 electrons x Angstroem
Tr[quadrupol] -14400.023060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006793 eV
added-field ion interaction 54.738751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53564E+00 rms(broyden)= 0.53564E+00
rms(prec ) = 0.58938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9118
4.5589 3.9727 2.2640 1.3830 1.3830 0.7129 0.7129 0.7394 0.7394 0.6675
0.6675 0.4426 0.3587 0.3587 0.1295 0.3248 0.3065 0.2379 0.2379 0.2273
0.1889 0.1908 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.38414003
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399597.02995431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40878796
PAW double counting = 61950.30116529 -60327.66923044
entropy T*S EENTRO = -0.02631952
eigenvalues EBANDS = -2501.02970046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.83728864 eV
energy without entropy = -409.81096911 energy(sigma->0) = -409.82851546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15510
total energy-change (2. order) : 0.5635499E+00 (-0.2618345E-01)
number of electron 674.0000015 magnetization 32.3097193
augmentation part 199.9818573 magnetization 24.1002528
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.614162 electrons x Angstroem
Tr[quadrupol] -14398.252752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011035 eV
added-field ion interaction 44.112359 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41417E+00 rms(broyden)= 0.41415E+00
rms(prec ) = 0.42027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0360
6.3397 5.1819 2.3524 1.4014 1.4014 0.7056 0.7056 0.7617 0.7617 0.7532
0.7532 0.5596 0.3587 0.3587 0.3914 0.3914 0.1295 0.2996 0.2506 0.2368
0.2272 0.1889 0.1906 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.75350613
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399587.19414813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.06187390
PAW double counting = 62020.11353173 -60397.55082079
entropy T*S EENTRO = -0.01913054
eigenvalues EBANDS = -2500.26237380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.27373869 eV
energy without entropy = -409.25460815 energy(sigma->0) = -409.26736185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14882
total energy-change (2. order) :-0.4447414E+00 (-0.1251330E-01)
number of electron 674.0000015 magnetization 34.4744899
augmentation part 199.9771330 magnetization 25.0255694
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.643322 electrons x Angstroem
Tr[quadrupol] -14396.566651
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012108 eV
added-field ion interaction 32.770705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50004E+00 rms(broyden)= 0.50003E+00
rms(prec ) = 0.51439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0350
7.1771 5.1494 2.3740 1.4037 1.4037 0.7954 0.7954 0.7028 0.7028 0.7455
0.7455 0.5524 0.3588 0.3588 0.4016 0.4016 0.1295 0.2996 0.2519 0.2368
0.2272 0.1889 0.1906 0.1657 0.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.41077963
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399575.75203087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.97605922
PAW double counting = 62029.36331285 -60406.65687686
entropy T*S EENTRO = -0.01002769
eigenvalues EBANDS = -2500.87351917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71848005 eV
energy without entropy = -409.70845237 energy(sigma->0) = -409.71513749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12468
total energy-change (2. order) : 0.4269991E+00 (-0.3423788E-02)
number of electron 674.0000015 magnetization 24.9213459
augmentation part 199.9740997 magnetization 14.9158497
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.691217 electrons x Angstroem
Tr[quadrupol] -14395.510924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013978 eV
added-field ion interaction 29.023456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55351E+00 rms(broyden)= 0.55351E+00
rms(prec ) = 0.56241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
6.5169 2.1870 2.1870 2.2711 1.4472 1.4472 0.7042 0.7042 0.7878 0.7878
0.6810 0.6810 0.6378 0.3588 0.3588 0.4437 0.3861 0.1295 0.3008 0.2633
0.2272 0.2398 0.2350 0.1888 0.1906 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.66166112
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399565.56058791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.53507741
PAW double counting = 62048.93718566 -60426.23818029
entropy T*S EENTRO = -0.01120249
eigenvalues EBANDS = -2507.43925731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.29148098 eV
energy without entropy = -409.28027849 energy(sigma->0) = -409.28774681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16667
total energy-change (2. order) :-0.2440216E+01 (-0.8275085E-01)
number of electron 674.0000015 magnetization 16.1028775
augmentation part 199.9138462 magnetization 9.7874777
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.318453 electrons x Angstroem
Tr[quadrupol] -14399.047858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002967 eV
added-field ion interaction 5.770300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57626E+00 rms(broyden)= 0.57624E+00
rms(prec ) = 0.61179E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
8.7921 2.6749 2.6749 2.2689 1.5109 1.5109 0.8806 0.8806 0.7012 0.7012
0.6401 0.6401 0.6016 0.6016 0.3588 0.3588 0.3843 0.1295 0.3157 0.2948
0.2475 0.2368 0.2272 0.1888 0.1906 0.2010 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.41951567
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399621.34997252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.95475365
PAW double counting = 61937.06532730 -60314.26853463
entropy T*S EENTRO = -0.02693488
eigenvalues EBANDS = -2428.34967438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.73169697 eV
energy without entropy = -411.70476209 energy(sigma->0) = -411.72271868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16925
total energy-change (2. order) :-0.1559626E+01 (-0.8410093E-01)
number of electron 674.0000015 magnetization 5.3060978
augmentation part 199.8334286 magnetization 2.6239294
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.001896 electrons x Angstroem
Tr[quadrupol] -14404.162492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.023041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58310E+00 rms(broyden)= 0.58307E+00
rms(prec ) = 0.61754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
11.2885 2.9756 2.9756 2.2671 1.5516 1.5516 0.9447 0.9447 0.7013 0.7013
0.6398 0.6398 0.5952 0.5952 0.3587 0.3587 0.3815 0.1295 0.3226 0.3226
0.2981 0.2476 0.2373 0.2270 0.1888 0.1906 0.1635 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.62914098
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399692.62382164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.61409362
PAW double counting = 61826.14681296 -60203.17444272
entropy T*S EENTRO = 0.00455157
eigenvalues EBANDS = -2351.71148061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.29132300 eV
energy without entropy = -413.29587457 energy(sigma->0) = -413.29284019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16653
total energy-change (2. order) :-0.1993723E+01 (-0.5790467E-01)
number of electron 674.0000015 magnetization 3.2650610
augmentation part 199.7886558 magnetization 2.4800999
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.336003 electrons x Angstroem
Tr[quadrupol] -14409.983255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003303 eV
added-field ion interaction -18.118421 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69011E+00 rms(broyden)= 0.69010E+00
rms(prec ) = 0.90654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
12.5280 2.8868 2.8868 2.2241 1.5915 1.5915 0.8851 0.8851 0.7029 0.7029
0.6911 0.6911 0.5722 0.5722 0.3587 0.3587 0.3959 0.3707 0.3707 0.1295
0.2967 0.2884 0.2466 0.2368 0.2272 0.1889 0.1905 0.1634 0.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.53045813
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399777.39220606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.12046555
PAW double counting = 61733.56940095 -60110.39742803
entropy T*S EENTRO = 0.01027965
eigenvalues EBANDS = -2249.54983931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28504630 eV
energy without entropy = -415.29532595 energy(sigma->0) = -415.28847285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13353
total energy-change (2. order) : 0.4558923E+00 (-0.4821546E-02)
number of electron 674.0000015 magnetization 3.4387354
augmentation part 199.8107598 magnetization 3.1339511
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.478653 electrons x Angstroem
Tr[quadrupol] -14411.004950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006703 eV
added-field ion interaction -18.669975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53522E+00 rms(broyden)= 0.53522E+00
rms(prec ) = 0.67424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
13.2483 2.8820 2.8820 2.1761 1.6149 1.6149 0.9189 0.9189 0.7073 0.7073
0.7349 0.7349 0.6957 0.4805 0.4805 0.5167 0.3588 0.3588 0.3912 0.1295
0.3328 0.3028 0.2792 0.2459 0.2366 0.2272 0.1889 0.1905 0.1635 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.97550432
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399783.69748161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32668296
PAW double counting = 61734.37196638 -60111.46741801
entropy T*S EENTRO = 0.00531657
eigenvalues EBANDS = -2242.16754746
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.82915403 eV
energy without entropy = -414.83447060 energy(sigma->0) = -414.83092622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12407
total energy-change (2. order) :-0.4365297E+00 (-0.3338346E-02)
number of electron 674.0000015 magnetization 3.5628230
augmentation part 199.8436350 magnetization 3.2817193
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.517740 electrons x Angstroem
Tr[quadrupol] -14410.750366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007842 eV
added-field ion interaction -17.105089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42827E+00 rms(broyden)= 0.42826E+00
rms(prec ) = 0.51323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
15.0203 2.9548 2.9548 1.9502 1.7065 1.7065 1.2443 1.2443 0.7037 0.7037
0.7950 0.7950 0.6274 0.6274 0.5214 0.5214 0.3588 0.3588 0.3894 0.3894
0.1295 0.3024 0.2910 0.2475 0.2371 0.2271 0.1635 0.1888 0.1904 0.1916
0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.53925173
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399772.13116346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.70164494
PAW double counting = 61764.75389763 -60142.24923304
entropy T*S EENTRO = 0.00804989
eigenvalues EBANDS = -2254.71195425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.26568374 eV
energy without entropy = -415.27373363 energy(sigma->0) = -415.26836703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13902
total energy-change (2. order) :-0.6797205E+00 (-0.6462436E-02)
number of electron 674.0000015 magnetization 1.9937958
augmentation part 199.9230916 magnetization 1.7412454
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.486970 electrons x Angstroem
Tr[quadrupol] -14409.705930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006938 eV
added-field ion interaction -30.617909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36281E+00 rms(broyden)= 0.36280E+00
rms(prec ) = 0.45415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2862
17.5891 2.8604 2.8604 2.0576 2.0576 1.4720 1.3079 1.3079 0.8831 0.8831
0.7029 0.7029 0.5608 0.5608 0.5697 0.5697 0.3588 0.3588 0.4123 0.4123
0.3464 0.1295 0.3026 0.2830 0.2470 0.2369 0.2271 0.1889 0.1905 0.1835
0.1635 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.02733605
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399751.67985698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81793728
PAW double counting = 61829.00440822 -60207.27955453
entropy T*S EENTRO = 0.00440378
eigenvalues EBANDS = -2260.66390091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94540426 eV
energy without entropy = -415.94980803 energy(sigma->0) = -415.94687218
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12770
total energy-change (2. order) :-0.1965561E+00 (-0.3910568E-02)
number of electron 674.0000015 magnetization 0.8576460
augmentation part 199.9781517 magnetization 0.8924061
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.514859 electrons x Angstroem
Tr[quadrupol] -14409.681295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007755 eV
added-field ion interaction -38.516046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34023E+00 rms(broyden)= 0.34023E+00
rms(prec ) = 0.44299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3350
19.6937 2.7210 2.7210 2.2494 2.2494 1.4097 1.3052 1.3052 0.9789 0.9789
0.7027 0.7027 0.6703 0.6703 0.5792 0.4744 0.4744 0.4554 0.3588 0.3588
0.3815 0.1295 0.3095 0.3006 0.2701 0.2466 0.2369 0.2271 0.1889 0.1905
0.1824 0.1635 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.12838134
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399744.82437318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.46023516
PAW double counting = 61846.97075556 -60225.67753956
entropy T*S EENTRO = 0.00511865
eigenvalues EBANDS = -2259.02836119
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14196040 eV
energy without entropy = -416.14707905 energy(sigma->0) = -416.14366661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.5073920E-01 (-0.2141588E-02)
number of electron 674.0000015 magnetization 0.6650236
augmentation part 200.0165135 magnetization 0.8647544
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.566296 electrons x Angstroem
Tr[quadrupol] -14410.190430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009382 eV
added-field ion interaction -27.157365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23653E+00 rms(broyden)= 0.23653E+00
rms(prec ) = 0.28967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
21.1799 2.6297 2.6297 2.3663 2.3663 1.5061 1.4175 1.4175 1.0455 1.0455
0.7035 0.7035 0.7066 0.7066 0.6150 0.4798 0.4798 0.3588 0.3588 0.4567
0.4026 0.3480 0.1295 0.3052 0.2876 0.2271 0.2368 0.2512 0.2449 0.1889
0.1905 0.1823 0.1635 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.48543588
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399732.32697013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20688763
PAW double counting = 61842.88713998 -60221.79769632
entropy T*S EENTRO = 0.00489975
eigenvalues EBANDS = -2282.47621922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19269960 eV
energy without entropy = -416.19759935 energy(sigma->0) = -416.19433285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.3881696E+00 (-0.1378859E-02)
number of electron 674.0000015 magnetization 0.7167761
augmentation part 200.0501663 magnetization 0.9047701
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.525117 electrons x Angstroem
Tr[quadrupol] -14409.751315
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008067 eV
added-field ion interaction -18.915567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18400E+00 rms(broyden)= 0.18400E+00
rms(prec ) = 0.22232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3508
21.4478 2.6091 2.6091 2.3799 2.3799 1.6123 1.4465 1.4465 1.0504 1.0504
0.7037 0.7037 0.7209 0.7209 0.5484 0.4677 0.4677 0.3588 0.3588 0.4572
0.3987 0.3987 0.3674 0.1295 0.3037 0.2881 0.2271 0.2506 0.2369 0.2425
0.1889 0.1905 0.1822 0.1635 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.72854779
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399709.18596321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.66859996
PAW double counting = 61844.76338543 -60223.78049106
entropy T*S EENTRO = 0.00411583
eigenvalues EBANDS = -2313.60288673
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58086915 eV
energy without entropy = -416.58498499 energy(sigma->0) = -416.58224110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10409
total energy-change (2. order) :-0.1654585E+00 (-0.3788353E-03)
number of electron 674.0000015 magnetization 0.7866306
augmentation part 200.0600281 magnetization 0.9538974
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.489224 electrons x Angstroem
Tr[quadrupol] -14409.391325
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007002 eV
added-field ion interaction -14.703325 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17770E+00 rms(broyden)= 0.17770E+00
rms(prec ) = 0.22025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3523
21.6913 2.5994 2.5994 2.4566 2.4566 1.8295 1.3801 1.3801 1.0952 1.0952
0.8216 0.8216 0.7035 0.7035 0.5847 0.5847 0.4944 0.4944 0.5100 0.3588
0.3588 0.4328 0.3726 0.1295 0.3122 0.2987 0.2752 0.2476 0.2271 0.2361
0.2377 0.1889 0.1905 0.1822 0.1635 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.94185550
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399697.30618693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46062101
PAW double counting = 61844.28303944 -60223.28368649
entropy T*S EENTRO = 0.00350666
eigenvalues EBANDS = -2329.66929962
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74632761 eV
energy without entropy = -416.74983426 energy(sigma->0) = -416.74749649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.7166213E-01 (-0.6426987E-03)
number of electron 674.0000015 magnetization 1.0110205
augmentation part 200.0795793 magnetization 1.1362642
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.423384 electrons x Angstroem
Tr[quadrupol] -14408.470092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005244 eV
added-field ion interaction -11.461302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16856E+00 rms(broyden)= 0.16856E+00
rms(prec ) = 0.21085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
21.7758 2.6107 2.6107 2.5634 2.5634 1.9936 1.3567 1.3567 1.0420 1.0420
0.9960 0.9960 0.7031 0.7031 0.6281 0.6281 0.4843 0.4843 0.5110 0.4635
0.3588 0.3588 0.3804 0.1295 0.3296 0.3033 0.2844 0.2516 0.2447 0.2369
0.2271 0.2190 0.1889 0.1905 0.1821 0.1635 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.18563658
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399673.25035440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31389240
PAW double counting = 61843.67166272 -60222.64128165
entropy T*S EENTRO = 0.00390131
eigenvalues EBANDS = -2356.92526952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81798973 eV
energy without entropy = -416.82189104 energy(sigma->0) = -416.81929017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11670
total energy-change (2. order) :-0.6380442E-01 (-0.7697882E-03)
number of electron 674.0000015 magnetization 1.4457066
augmentation part 200.1023588 magnetization 1.4928351
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.348119 electrons x Angstroem
Tr[quadrupol] -14407.271851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003545 eV
added-field ion interaction -9.423841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14024E+00 rms(broyden)= 0.14024E+00
rms(prec ) = 0.17557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
21.7093 2.6194 2.6194 2.7312 2.7312 2.1196 1.4507 1.4507 1.1027 1.1027
1.0030 1.0030 0.7030 0.7030 0.6479 0.6479 0.5365 0.5365 0.4822 0.4822
0.3588 0.3588 0.3935 0.3605 0.1295 0.3090 0.2945 0.2748 0.2475 0.2271
0.2361 0.2378 0.1889 0.1905 0.1821 0.1635 0.1688 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.22479576
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399644.91928707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.16111646
PAW double counting = 61848.02441754 -60227.00910481
entropy T*S EENTRO = 0.00284536
eigenvalues EBANDS = -2387.19040022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88179416 eV
energy without entropy = -416.88463951 energy(sigma->0) = -416.88274261
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12186
total energy-change (2. order) :-0.1440965E+00 (-0.1043197E-02)
number of electron 674.0000015 magnetization 1.8555417
augmentation part 200.1257226 magnetization 1.7530005
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.247644 electrons x Angstroem
Tr[quadrupol] -14405.528305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001794 eV
added-field ion interaction -11.137173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11048E+00 rms(broyden)= 0.11047E+00
rms(prec ) = 0.14121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
21.5421 2.9181 2.9181 2.6139 2.6139 2.1750 1.4279 1.4279 1.2806 1.2806
1.0321 1.0321 0.7031 0.7031 0.6512 0.6512 0.6136 0.6136 0.4817 0.4817
0.3588 0.3588 0.4041 0.4041 0.3460 0.1295 0.3065 0.2901 0.2744 0.2473
0.2271 0.2370 0.2363 0.1889 0.1905 0.1822 0.1635 0.1688 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.51321561
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399609.57268595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91727105
PAW double counting = 61859.87592603 -60238.92148435
entropy T*S EENTRO = 0.00292615
eigenvalues EBANDS = -2420.66488205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02589069 eV
energy without entropy = -417.02881684 energy(sigma->0) = -417.02686607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12635
total energy-change (2. order) :-0.1684778E+00 (-0.1395587E-02)
number of electron 674.0000015 magnetization 1.3049161
augmentation part 200.1495954 magnetization 1.0443396
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.116181 electrons x Angstroem
Tr[quadrupol] -14403.729305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000395 eV
added-field ion interaction -4.878296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10450E+00 rms(broyden)= 0.10450E+00
rms(prec ) = 0.13840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
21.6765 4.0580 2.6202 2.6202 2.4218 2.4218 2.1310 1.2974 1.2974 1.2365
1.0544 1.0544 0.7032 0.7032 0.7097 0.7097 0.6675 0.6675 0.4861 0.4861
0.3588 0.3588 0.4387 0.4387 0.1295 0.3571 0.3421 0.3040 0.2902 0.2700
0.2473 0.2271 0.2371 0.2356 0.1889 0.1905 0.1821 0.1635 0.1687 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77349114
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399567.33450191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64567812
PAW double counting = 61880.14503595 -60259.29978403
entropy T*S EENTRO = 0.00252789
eigenvalues EBANDS = -2468.95063848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19436850 eV
energy without entropy = -417.19689639 energy(sigma->0) = -417.19521113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12825
total energy-change (2. order) :-0.1059740E+00 (-0.1731857E-02)
number of electron 674.0000015 magnetization 0.5724665
augmentation part 200.1779510 magnetization 0.3512047
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.005717 electrons x Angstroem
Tr[quadrupol] -14401.813134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.205938 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90036E-01 rms(broyden)= 0.90033E-01
rms(prec ) = 0.12621E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
22.1546 5.3405 2.6367 2.6367 2.3643 2.3643 2.2728 1.3215 1.3215 1.2623
1.0104 1.0104 0.7031 0.7031 0.7980 0.7980 0.6588 0.6588 0.4853 0.4853
0.4906 0.4906 0.3588 0.3588 0.3905 0.3560 0.1295 0.3254 0.3024 0.2902
0.2687 0.2474 0.2271 0.2371 0.2357 0.1905 0.1889 0.1821 0.1635 0.1687
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.85811960
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399521.20772227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41961301
PAW double counting = 61894.43998783 -60273.68985777
entropy T*S EENTRO = 0.00224137
eigenvalues EBANDS = -2519.94654708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30034249 eV
energy without entropy = -417.30258385 energy(sigma->0) = -417.30108961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11495
total energy-change (2. order) :-0.6977615E-01 (-0.6462849E-03)
number of electron 674.0000015 magnetization 0.1658162
augmentation part 200.1941339 magnetization 0.0844345
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.038102 electrons x Angstroem
Tr[quadrupol] -14400.940089
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction 1.145134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57872E-01 rms(broyden)= 0.57870E-01
rms(prec ) = 0.78014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
22.3796 5.8939 2.6425 2.6425 2.3552 2.3185 2.3185 1.3449 1.3449 1.2896
0.9696 0.9696 0.9653 0.7031 0.7031 0.7223 0.6594 0.6594 0.5243 0.5243
0.4844 0.4844 0.3588 0.3588 0.4165 0.3577 0.3577 0.1295 0.3029 0.3029
0.2825 0.2693 0.2473 0.2271 0.2371 0.2356 0.1905 0.1889 0.1821 0.1635
0.1687 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.79727437
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399500.47307147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28342470
PAW double counting = 61897.28084141 -60276.58785253
entropy T*S EENTRO = 0.00187545
eigenvalues EBANDS = -2541.49643341
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37011864 eV
energy without entropy = -417.37199409 energy(sigma->0) = -417.37074379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.7425638E-01 (-0.2906975E-03)
number of electron 674.0000015 magnetization 0.0601751
augmentation part 200.2017128 magnetization 0.0701489
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.052923 electrons x Angstroem
Tr[quadrupol] -14400.374058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000082 eV
added-field ion interaction 1.432665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42488E-01 rms(broyden)= 0.42487E-01
rms(prec ) = 0.48429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
22.4408 6.3017 2.6448 2.6448 2.4006 2.2952 2.2952 1.3571 1.3571 1.1836
1.1068 0.9328 0.9328 0.7031 0.7031 0.7074 0.7074 0.5977 0.5977 0.5998
0.5293 0.4771 0.4771 0.3588 0.3588 0.3995 0.3795 0.1295 0.3323 0.3051
0.2837 0.2837 0.2606 0.2474 0.2271 0.2371 0.2357 0.1905 0.1889 0.1821
0.1635 0.1687 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.08476505
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399488.35667281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17982952
PAW double counting = 61900.46040217 -60279.80722157
entropy T*S EENTRO = 0.00176984
eigenvalues EBANDS = -2553.83107004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44437501 eV
energy without entropy = -417.44614485 energy(sigma->0) = -417.44496496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10583
total energy-change (2. order) :-0.1922349E-01 (-0.1307753E-03)
number of electron 674.0000015 magnetization -0.1957252
augmentation part 200.2024609 magnetization -0.1589781
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.067440 electrons x Angstroem
Tr[quadrupol] -14399.977416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000133 eV
added-field ion interaction 1.825659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37219E-01 rms(broyden)= 0.37218E-01
rms(prec ) = 0.40151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
22.6776 7.1809 2.6483 2.6483 2.4140 2.3562 2.3562 1.4401 1.4401 1.1289
1.1289 1.0139 1.0139 0.9824 0.9824 0.7032 0.7032 0.6495 0.6495 0.5691
0.5691 0.4818 0.4818 0.3588 0.3588 0.4385 0.3919 0.1295 0.3520 0.3237
0.3048 0.2905 0.2705 0.2476 0.2501 0.2271 0.2371 0.2357 0.1889 0.1905
0.1821 0.1635 0.1687 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.47770816
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.57847382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15112803
PAW double counting = 61904.15845350 -60283.52779692
entropy T*S EENTRO = 0.00168947
eigenvalues EBANDS = -2561.97012974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.46359850 eV
energy without entropy = -417.46528797 energy(sigma->0) = -417.46416166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11723
total energy-change (2. order) :-0.5915689E-01 (-0.3297459E-03)
number of electron 674.0000015 magnetization -0.6106083
augmentation part 200.2017547 magnetization -0.5135970
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.083072 electrons x Angstroem
Tr[quadrupol] -14399.359807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction 2.248832 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34169E-01 rms(broyden)= 0.34169E-01
rms(prec ) = 0.35783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
23.3217 6.1385 2.5687 2.5687 2.6870 2.3167 1.4332 1.4332 1.3217 0.9656
0.9656 0.9289 0.9289 0.7860 0.6964 0.6964 0.4773 0.4773 0.4794 0.4794
0.4650 0.3651 0.3651 0.1488 0.1488 0.3663 0.3494 0.3113 0.3113 0.2887
0.1674 0.1688 0.1825 0.1925 0.1899 0.2697 0.2315 0.2361 0.2459 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.90081244
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399468.95109713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08172763
PAW double counting = 61905.89191881 -60285.27373048
entropy T*S EENTRO = 0.00172128
eigenvalues EBANDS = -2573.99793076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52275540 eV
energy without entropy = -417.52447668 energy(sigma->0) = -417.52332916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.2207029E-01 (-0.3993265E-03)
number of electron 674.0000015 magnetization -0.2343985
augmentation part 200.1901425 magnetization -0.0362965
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.035330 electrons x Angstroem
Tr[quadrupol] -14399.807637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction 1.061830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43202E-01 rms(broyden)= 0.43201E-01
rms(prec ) = 0.47062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4199
22.7383 7.3085 2.5273 2.5273 2.8375 2.0977 1.5332 1.4510 1.4510 0.9699
0.9699 1.0080 1.0080 0.7846 0.7132 0.7132 0.4991 0.4991 0.5075 0.5075
0.3900 0.3900 0.3831 0.3831 0.1539 0.1539 0.3485 0.3320 0.1674 0.1688
0.1826 0.1934 0.1899 0.3122 0.3003 0.2890 0.2681 0.2313 0.2361 0.2457
0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71397636
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.83486347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09884559
PAW double counting = 61893.52630802 -60272.84566623
entropy T*S EENTRO = 0.00230063
eigenvalues EBANDS = -2561.02954941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.54482568 eV
energy without entropy = -417.54712632 energy(sigma->0) = -417.54559256
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11103
total energy-change (2. order) :-0.4399364E-01 (-0.1622795E-03)
number of electron 674.0000015 magnetization 0.0419357
augmentation part 200.1827707 magnetization 0.1479366
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.049081 electrons x Angstroem
Tr[quadrupol] -14399.440774
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.621529 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23887E-01 rms(broyden)= 0.23887E-01
rms(prec ) = 0.26864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
22.2717 8.5544 2.5596 2.5596 2.8473 1.9390 1.9390 1.5211 1.5211 1.1556
1.1556 0.9831 0.9831 0.7804 0.7160 0.7160 0.5185 0.5185 0.5579 0.5579
0.3937 0.3937 0.3848 0.3848 0.1677 0.1677 0.3489 0.1673 0.1688 0.1831
0.1955 0.1900 0.3294 0.3086 0.3086 0.3074 0.2882 0.2684 0.2314 0.2359
0.2452 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.27364139
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399475.86170155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.07128304
PAW double counting = 61894.87700175 -60274.16823372
entropy T*S EENTRO = 0.00202618
eigenvalues EBANDS = -2566.60665923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58881933 eV
energy without entropy = -417.59084550 energy(sigma->0) = -417.58949472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11414
total energy-change (2. order) :-0.3683579E-01 (-0.1782341E-03)
number of electron 674.0000015 magnetization -0.0464135
augmentation part 200.1754994 magnetization -0.0165242
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.051713 electrons x Angstroem
Tr[quadrupol] -14399.180314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000078 eV
added-field ion interaction 1.862786 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13230E-01 rms(broyden)= 0.13229E-01
rms(prec ) = 0.14418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
22.4243 8.9590 2.5343 2.5343 2.8282 2.0622 2.0622 1.5785 1.5785 1.1693
1.1693 0.9818 0.9818 0.7165 0.7165 0.7511 0.5253 0.5253 0.5722 0.5087
0.5087 0.4013 0.4013 0.3816 0.3551 0.3551 0.1792 0.1792 0.3059 0.3059
0.3150 0.1673 0.1688 0.1831 0.1956 0.1902 0.2880 0.2744 0.2670 0.2299
0.2355 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.51489024
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399472.39901373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04541966
PAW double counting = 61894.57144249 -60273.83159308
entropy T*S EENTRO = 0.00172132
eigenvalues EBANDS = -2570.35234485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62565511 eV
energy without entropy = -417.62737644 energy(sigma->0) = -417.62622889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10599
total energy-change (2. order) :-0.2299992E-01 (-0.4706579E-04)
number of electron 674.0000015 magnetization -0.1371166
augmentation part 200.1766150 magnetization -0.0989691
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.044136 electrons x Angstroem
Tr[quadrupol] -14399.149865
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction 1.589858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14313E-01 rms(broyden)= 0.14312E-01
rms(prec ) = 0.18032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
22.4723 9.5405 2.5289 2.5289 2.7998 2.2044 2.2044 1.5494 1.5494 1.1535
1.1535 0.9799 0.9799 0.7962 0.7962 0.6780 0.6780 0.6751 0.5348 0.5348
0.5554 0.3874 0.3874 0.3894 0.3849 0.1778 0.1778 0.3475 0.3475 0.1673
0.1688 0.1832 0.1962 0.1901 0.3070 0.3070 0.3092 0.2866 0.2809 0.2673
0.2309 0.2356 0.2449 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24198386
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399471.64821371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01748975
PAW double counting = 61892.28101945 -60271.53433329
entropy T*S EENTRO = 0.00171368
eigenvalues EBANDS = -2570.83213760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.64865504 eV
energy without entropy = -417.65036872 energy(sigma->0) = -417.64922626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10974
total energy-change (2. order) :-0.3840140E-01 (-0.5491949E-04)
number of electron 674.0000015 magnetization -0.1761483
augmentation part 200.1789220 magnetization -0.1291259
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.034034 electrons x Angstroem
Tr[quadrupol] -14399.163649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction 1.225963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14519E-01 rms(broyden)= 0.14518E-01
rms(prec ) = 0.17507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
19.2379 7.5214 2.5390 2.5390 2.5791 2.1019 2.1019 1.2834 1.2834 1.0978
0.8179 0.8179 0.8810 0.8233 0.7682 0.7682 0.5183 0.5183 0.5316 0.5316
0.5093 0.1012 0.3832 0.3746 0.3586 0.1502 0.1670 0.1684 0.1833 0.2059
0.1901 0.3194 0.3100 0.2945 0.2929 0.2703 0.2358 0.2589 0.2472 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.87811183
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399471.67178732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97245537
PAW double counting = 61890.11843853 -60269.37308260
entropy T*S EENTRO = 0.00168529
eigenvalues EBANDS = -2570.43670037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68705644 eV
energy without entropy = -417.68874173 energy(sigma->0) = -417.68761820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10637
total energy-change (2. order) :-0.1732524E-01 (-0.2282896E-04)
number of electron 674.0000015 magnetization -0.0902301
augmentation part 200.1801472 magnetization -0.0339195
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.028289 electrons x Angstroem
Tr[quadrupol] -14399.190471
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction 1.103420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13406E-01 rms(broyden)= 0.13406E-01
rms(prec ) = 0.15461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
18.8140 8.6063 2.5400 2.5400 2.5786 2.1752 2.1752 1.3431 1.3431 1.3636
0.8352 0.8352 0.9219 0.7758 0.7758 0.7410 0.5683 0.5683 0.5226 0.5226
0.5084 0.0896 0.3820 0.3820 0.3614 0.1545 0.1671 0.1684 0.1825 0.1904
0.2021 0.3392 0.3193 0.2968 0.2862 0.2862 0.2674 0.2356 0.2532 0.2471
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75557858
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399472.39210969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.95278595
PAW double counting = 61890.45284130 -60269.72206312
entropy T*S EENTRO = 0.00184668
eigenvalues EBANDS = -2569.57708421
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70438168 eV
energy without entropy = -417.70622836 energy(sigma->0) = -417.70499724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11623
total energy-change (2. order) :-0.3453063E-01 (-0.3855470E-04)
number of electron 674.0000015 magnetization -0.1213445
augmentation part 200.1781516 magnetization -0.0899408
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.028883 electrons x Angstroem
Tr[quadrupol] -14399.198268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction 2.074509 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75532E-02 rms(broyden)= 0.75525E-02
rms(prec ) = 0.79903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
19.1226 8.8634 2.5456 2.5456 2.6101 2.2833 2.2833 1.4940 1.3724 1.3724
0.8443 0.8443 0.9217 0.7982 0.7982 0.6600 0.6190 0.6190 0.5409 0.5409
0.5219 0.5120 0.0845 0.3931 0.3713 0.3601 0.1548 0.1671 0.1685 0.1832
0.1908 0.1908 0.3312 0.3137 0.2963 0.2892 0.2741 0.2653 0.2370 0.2415
0.2468 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.72666674
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399472.71886893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92517598
PAW double counting = 61892.12641699 -60271.39977998
entropy T*S EENTRO = 0.00173922
eigenvalues EBANDS = -2570.22408514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73891231 eV
energy without entropy = -417.74065153 energy(sigma->0) = -417.73949205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) :-0.1992199E-01 (-0.1834753E-04)
number of electron 674.0000015 magnetization -0.1044589
augmentation part 200.1786442 magnetization -0.0697875
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.017908 electrons x Angstroem
Tr[quadrupol] -14399.246190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.499946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72976E-02 rms(broyden)= 0.72973E-02
rms(prec ) = 0.80514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
19.1104 9.5468 2.5416 2.5416 2.6648 2.4382 2.4382 1.5733 1.2872 1.2872
0.8743 0.8743 0.9661 0.9661 0.8560 0.7281 0.7281 0.5495 0.5495 0.5768
0.5768 0.5165 0.0764 0.4619 0.3827 0.3652 0.3652 0.1566 0.1673 0.1684
0.1822 0.1911 0.1911 0.3135 0.3135 0.2964 0.2899 0.2724 0.2638 0.2366
0.2409 0.2463 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.15211909
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399474.06825541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90649569
PAW double counting = 61891.42549766 -60270.70139798
entropy T*S EENTRO = 0.00177734
eigenvalues EBANDS = -2568.29889352
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75883430 eV
energy without entropy = -417.76061165 energy(sigma->0) = -417.75942675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10282
total energy-change (2. order) :-0.9036509E-02 (-0.1688757E-04)
number of electron 674.0000015 magnetization -0.0119422
augmentation part 200.1791091 magnetization 0.0166109
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.005873 electrons x Angstroem
Tr[quadrupol] -14399.304788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.456866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76094E-02 rms(broyden)= 0.76092E-02
rms(prec ) = 0.96521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
18.7565 11.3525 2.4526 2.4526 2.8495 2.5264 2.5264 1.6560 1.2554 1.2554
1.2358 1.2358 0.8626 0.8626 0.8187 0.7399 0.7399 0.5571 0.5571 0.5793
0.5793 0.5461 0.0719 0.4953 0.3790 0.3790 0.3728 0.1575 0.1673 0.1684
0.1822 0.1911 0.1911 0.3413 0.3163 0.3146 0.2960 0.2887 0.2721 0.2634
0.2370 0.2401 0.2462 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10904762
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399475.96505146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89951944
PAW double counting = 61890.42243465 -60269.69749733
entropy T*S EENTRO = 0.00178360
eigenvalues EBANDS = -2565.36193014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76787081 eV
energy without entropy = -417.76965441 energy(sigma->0) = -417.76846534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) :-0.3299504E-02 (-0.1240374E-04)
number of electron 674.0000015 magnetization 0.0391813
augmentation part 200.1778784 magnetization 0.0455832
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.000245 electrons x Angstroem
Tr[quadrupol] -14399.339921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.011033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45169E-02 rms(broyden)= 0.45166E-02
rms(prec ) = 0.65993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
12.3100 12.3100 2.8041 2.8041 1.7322 1.7322 1.8253 1.6328 1.6328 1.0843
1.0843 0.7672 0.7672 0.8058 0.6711 0.6711 0.0658 0.5955 0.5076 0.5076
0.5188 0.4303 0.3945 0.1587 0.1673 0.1686 0.1828 0.1908 0.3658 0.3538
0.2231 0.3191 0.2375 0.2452 0.2506 0.2626 0.2720 0.3019 0.2970 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64114949
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399477.22441986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89992907
PAW double counting = 61890.39609968 -60269.66701384
entropy T*S EENTRO = 0.00175556
eigenvalues EBANDS = -2563.64249324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77117031 eV
energy without entropy = -417.77292587 energy(sigma->0) = -417.77175550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8386
total energy-change (2. order) :-0.8114236E-03 (-0.4261044E-05)
number of electron 674.0000015 magnetization 0.0144804
augmentation part 200.1769845 magnetization 0.0089152
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.000604 electrons x Angstroem
Tr[quadrupol] -14399.343111
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.018166 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31418E-02 rms(broyden)= 0.31415E-02
rms(prec ) = 0.33577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
12.2493 12.2493 3.0110 2.8882 1.7897 1.7897 1.8235 1.4919 1.4919 1.1809
1.1809 0.8258 0.8258 0.8082 0.7110 0.6689 0.6689 0.5145 0.5145 0.0560
0.5097 0.4190 0.4190 0.3848 0.3584 0.3584 0.1601 0.1672 0.1687 0.1907
0.1819 0.3176 0.2995 0.2956 0.2235 0.2372 0.2452 0.2500 0.2692 0.2692
0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.67034838
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399477.50873580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90134268
PAW double counting = 61890.89077857 -60270.15919978
entropy T*S EENTRO = 0.00176018
eigenvalues EBANDS = -2563.39209879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77198174 eV
energy without entropy = -417.77374192 energy(sigma->0) = -417.77256847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7036
total energy-change (2. order) :-0.4645670E-03 (-0.1948572E-05)
number of electron 674.0000015 magnetization 0.0061649
augmentation part 200.1772493 magnetization 0.0045734
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.001891 electrons x Angstroem
Tr[quadrupol] -14399.397593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.051197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15307E-02 rms(broyden)= 0.15303E-02
rms(prec ) = 0.17114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
12.3561 12.3561 3.4070 2.6551 1.7639 1.7639 1.8687 1.4588 1.4588 1.2620
1.2620 0.8703 0.8703 0.8171 0.7755 0.6769 0.6769 0.0521 0.5730 0.4776
0.4776 0.5051 0.4804 0.4037 0.3678 0.3678 0.1602 0.1673 0.1688 0.1825
0.1899 0.3373 0.3196 0.2995 0.2957 0.2231 0.2718 0.2626 0.2529 0.2375
0.2479 0.2451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60098532
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399478.47105838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90105067
PAW double counting = 61890.46446309 -60269.73174321
entropy T*S EENTRO = 0.00175467
eigenvalues EBANDS = -2562.36172128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77244631 eV
energy without entropy = -417.77420097 energy(sigma->0) = -417.77303119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6614
total energy-change (2. order) :-0.3054479E-03 (-0.8259540E-06)
number of electron 674.0000015 magnetization 0.0182457
augmentation part 200.1773993 magnetization 0.0178404
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.003252 electrons x Angstroem
Tr[quadrupol] -14399.421247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.088021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90514E-03 rms(broyden)= 0.90475E-03
rms(prec ) = 0.10130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
12.4868 12.4868 3.6496 2.3091 2.3091 1.7049 1.7049 1.6689 1.6689 1.1753
1.1753 0.9522 0.9522 0.8400 0.8204 0.8204 0.6516 0.6516 0.4950 0.4950
0.0662 0.5003 0.4828 0.4241 0.3860 0.3641 0.1576 0.1898 0.1829 0.1672
0.1687 0.3354 0.3261 0.3118 0.2979 0.2979 0.2231 0.2712 0.2609 0.2375
0.2511 0.2453 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.56416077
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399478.90169093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90116767
PAW double counting = 61890.25896966 -60269.52490177
entropy T*S EENTRO = 0.00175674
eigenvalues EBANDS = -2561.89603672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77275175 eV
energy without entropy = -417.77450849 energy(sigma->0) = -417.77333733
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6691
total energy-change (2. order) :-0.3925856E-03 (-0.7619593E-06)
number of electron 674.0000015 magnetization 0.0048129
augmentation part 200.1771873 magnetization 0.0015310
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.004317 electrons x Angstroem
Tr[quadrupol] -14399.436706
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.129745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11087E-02 rms(broyden)= 0.11084E-02
rms(prec ) = 0.13515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
12.7694 12.7694 4.1089 2.4123 2.4123 1.7396 1.7396 1.6709 1.6709 1.3137
1.3137 1.0191 0.8835 0.8835 0.8268 0.8268 0.6447 0.6447 0.5009 0.5009
0.5292 0.5292 0.0660 0.4711 0.4160 0.3749 0.3635 0.3434 0.1563 0.1899
0.1829 0.1672 0.1687 0.3203 0.3022 0.2943 0.2821 0.2708 0.2225 0.2598
0.2513 0.2445 0.2443 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.52243686
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399479.27678115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90201764
PAW double counting = 61890.28092487 -60269.54502984
entropy T*S EENTRO = 0.00176420
eigenvalues EBANDS = -2561.48229974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77314434 eV
energy without entropy = -417.77490854 energy(sigma->0) = -417.77373241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6001
total energy-change (2. order) :-0.3561494E-03 (-0.5113308E-06)
number of electron 674.0000015 magnetization -0.0088612
augmentation part 200.1772501 magnetization -0.0095655
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.006123 electrons x Angstroem
Tr[quadrupol] -14399.462177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.220549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11822E-02 rms(broyden)= 0.11819E-02
rms(prec ) = 0.16811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
11.0006 11.0006 4.2146 2.1562 2.1562 1.8871 1.8871 1.7066 0.9852 0.9852
0.8148 0.8148 0.8514 0.7955 0.7955 0.6755 0.6755 0.5317 0.5317 0.5463
0.0605 0.4464 0.4464 0.3740 0.3740 0.1582 0.1817 0.1680 0.1667 0.3447
0.3170 0.2249 0.3005 0.2945 0.2374 0.2416 0.2483 0.2639 0.2711 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.43163262
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399479.78779629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90218365
PAW double counting = 61890.29753800 -60269.56200120
entropy T*S EENTRO = 0.00175887
eigenvalues EBANDS = -2560.88063896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77350049 eV
energy without entropy = -417.77525935 energy(sigma->0) = -417.77408678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6062
total energy-change (2. order) :-0.2168746E-03 (-0.3281244E-06)
number of electron 674.0000015 magnetization -0.0010263
augmentation part 200.1773657 magnetization 0.0009137
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.006969 electrons x Angstroem
Tr[quadrupol] -14399.477493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.271828 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98111E-03 rms(broyden)= 0.98077E-03
rms(prec ) = 0.12552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
11.0283 11.0283 4.5716 2.2255 2.0541 2.0541 1.9294 1.6510 0.9884 0.9884
0.9316 0.9316 0.7456 0.7456 0.7839 0.6774 0.6774 0.5268 0.5268 0.0579
0.5409 0.4845 0.4845 0.3954 0.1589 0.1679 0.1666 0.1816 0.3671 0.3508
0.3279 0.2245 0.3083 0.3045 0.2923 0.2771 0.2684 0.2636 0.2375 0.2425
0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38035300
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.07086953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90198180
PAW double counting = 61890.25281416 -60269.51785954
entropy T*S EENTRO = 0.00176425
eigenvalues EBANDS = -2560.54572432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77371736 eV
energy without entropy = -417.77548161 energy(sigma->0) = -417.77430545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3979
total energy-change (2. order) :-0.6554573E-04 (-0.1330161E-06)
number of electron 674.0000015 magnetization 0.0016289
augmentation part 200.1772323 magnetization 0.0017436
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.007504 electrons x Angstroem
Tr[quadrupol] -14399.486585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.315096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56877E-03 rms(broyden)= 0.56821E-03
rms(prec ) = 0.78367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
11.0863 11.0863 4.7211 2.2911 2.2911 2.0147 1.7842 1.7842 1.0172 1.0172
0.9801 0.9801 0.8858 0.7426 0.7426 0.6827 0.6827 0.5335 0.5335 0.5574
0.5574 0.0579 0.4755 0.4027 0.1600 0.1678 0.1664 0.1817 0.3670 0.3496
0.3496 0.2189 0.3161 0.3019 0.2980 0.2808 0.2736 0.2639 0.2372 0.2420
0.2484 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33708462
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.31483008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90266937
PAW double counting = 61890.37175844 -60269.63700833
entropy T*S EENTRO = 0.00176111
eigenvalues EBANDS = -2560.25904086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77378291 eV
energy without entropy = -417.77554402 energy(sigma->0) = -417.77436995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3919
total energy-change (2. order) :-0.8341201E-04 (-0.1059173E-06)
number of electron 674.0000015 magnetization 0.0018261
augmentation part 200.1771749 magnetization 0.0013714
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.007854 electrons x Angstroem
Tr[quadrupol] -14399.493702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.353232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28437E-03 rms(broyden)= 0.28325E-03
rms(prec ) = 0.37180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2540
11.0823 11.0823 4.8631 2.4527 2.4527 1.9102 1.7761 1.7761 1.2407 1.2407
1.0055 1.0055 0.8503 0.8503 0.6869 0.6869 0.6725 0.6725 0.0567 0.5244
0.5244 0.5014 0.4599 0.4599 0.4135 0.1601 0.1678 0.1663 0.1818 0.3697
0.3491 0.3491 0.2176 0.3165 0.2984 0.2984 0.2819 0.2751 0.2639 0.2372
0.2409 0.2484 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.29894840
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.49632153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90305961
PAW double counting = 61890.43657293 -60269.70206289
entropy T*S EENTRO = 0.00176415
eigenvalues EBANDS = -2560.03964981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77386632 eV
energy without entropy = -417.77563047 energy(sigma->0) = -417.77445437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3268
total energy-change (2. order) :-0.5227766E-04 (-0.6689995E-07)
number of electron 674.0000015 magnetization 0.0006916
augmentation part 200.1771396 magnetization 0.0003365
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.008409 electrons x Angstroem
Tr[quadrupol] -14399.501228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.428378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26772E-03 rms(broyden)= 0.26655E-03
rms(prec ) = 0.34816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
11.1351 11.1351 5.0444 2.7682 2.3230 1.9044 1.9044 1.6954 1.6954 1.0131
1.0131 1.1681 0.7169 0.7169 0.8326 0.7514 0.7514 0.7224 0.6557 0.5247
0.5247 0.0597 0.4862 0.4862 0.4008 0.4008 0.1586 0.1678 0.1662 0.1820
0.1943 0.3622 0.3493 0.3245 0.3028 0.3028 0.2880 0.2833 0.2756 0.2640
0.2361 0.2517 0.2457 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22380238
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.70708700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90341327
PAW double counting = 61890.45191297 -60269.71778451
entropy T*S EENTRO = 0.00176229
eigenvalues EBANDS = -2559.75376082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77391860 eV
energy without entropy = -417.77568089 energy(sigma->0) = -417.77450603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) :-0.5276826E-04 (-0.5427395E-07)
number of electron 674.0000015 magnetization 0.0013579
augmentation part 200.1771432 magnetization 0.0013216
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.008668 electrons x Angstroem
Tr[quadrupol] -14399.505719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.467382 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18694E-03 rms(broyden)= 0.18527E-03
rms(prec ) = 0.23393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1578
8.9860 8.2007 3.7017 2.8339 2.5641 2.0291 1.9123 1.4866 1.3564 1.1266
0.7183 0.7183 0.8496 0.8496 0.7297 0.7297 0.6120 0.6120 0.0320 0.4727
0.4727 0.4024 0.4024 0.3889 0.1676 0.1663 0.1834 0.3695 0.2031 0.3184
0.3184 0.3106 0.2364 0.2418 0.2460 0.2523 0.2846 0.2846 0.2687 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18479805
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.82497386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90353600
PAW double counting = 61890.45026915 -60269.71636476
entropy T*S EENTRO = 0.00176305
eigenvalues EBANDS = -2559.59682182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77397137 eV
energy without entropy = -417.77573442 energy(sigma->0) = -417.77455905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2852
total energy-change (2. order) :-0.1527630E-04 (-0.2922399E-07)
number of electron 674.0000015 magnetization 0.0020498
augmentation part 200.1771349 magnetization 0.0019121
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.008890 electrons x Angstroem
Tr[quadrupol] -14399.508256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.505930 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19869E-03 rms(broyden)= 0.19712E-03
rms(prec ) = 0.24173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
9.0058 9.0058 3.7167 3.0304 2.3053 2.3053 1.9968 1.4951 1.3909 1.1524
0.6962 0.6962 0.9190 0.8427 0.8006 0.8006 0.6460 0.0290 0.6038 0.5332
0.4876 0.4876 0.4101 0.3865 0.3657 0.1676 0.1663 0.1837 0.1870 0.2138
0.3221 0.3147 0.3115 0.2852 0.2845 0.2682 0.2710 0.2406 0.2529 0.2459
0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.14625054
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.90754664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90366364
PAW double counting = 61890.45031260 -60269.71644759
entropy T*S EENTRO = 0.00176274
eigenvalues EBANDS = -2559.47580476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77398664 eV
energy without entropy = -417.77574938 energy(sigma->0) = -417.77457422
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.2069423E-04 (-0.2471375E-07)
number of electron 674.0000015 magnetization 0.0011706
augmentation part 200.1771384 magnetization 0.0008333
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.009021 electrons x Angstroem
Tr[quadrupol] -14399.508697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.540276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17619E-03 rms(broyden)= 0.17442E-03
rms(prec ) = 0.21743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
8.9922 8.9922 3.7494 3.1077 2.3723 2.3723 1.9862 1.5717 1.4168 1.1887
1.0387 0.6983 0.6983 0.7991 0.7991 0.8196 0.6387 0.6291 0.6291 0.0254
0.4719 0.4719 0.4303 0.1676 0.1661 0.1760 0.1822 0.3775 0.3775 0.3601
0.2083 0.3192 0.3150 0.3138 0.2889 0.2390 0.2464 0.2458 0.2521 0.2770
0.2681 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.11190382
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.94731059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90372114
PAW double counting = 61890.43413667 -60269.70022700
entropy T*S EENTRO = 0.00176307
eigenvalues EBANDS = -2559.40181727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77400734 eV
energy without entropy = -417.77577040 energy(sigma->0) = -417.77459503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2655
total energy-change (2. order) :-0.1102791E-04 (-0.1891986E-07)
number of electron 674.0000015 magnetization -0.0007406
augmentation part 200.1771485 magnetization -0.0008987
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.009188 electrons x Angstroem
Tr[quadrupol] -14399.509891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.577684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97716E-04 rms(broyden)= 0.94485E-04
rms(prec ) = 0.12313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
9.2818 8.4652 3.7622 3.2227 2.5367 2.2713 1.9589 1.8643 1.4203 1.4203
1.0744 0.7012 0.7012 0.8248 0.8248 0.7827 0.7827 0.6706 0.6104 0.0323
0.5609 0.4857 0.4857 0.3926 0.3926 0.1829 0.1661 0.1676 0.1725 0.3685
0.2071 0.3346 0.3201 0.3150 0.3043 0.2392 0.2461 0.2457 0.2521 0.2873
0.2783 0.2677 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.07449563
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399480.99559278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90373357
PAW double counting = 61890.40117620 -60269.66717111
entropy T*S EENTRO = 0.00176361
eigenvalues EBANDS = -2559.31624631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77401836 eV
energy without entropy = -417.77578198 energy(sigma->0) = -417.77460624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2674
total energy-change (2. order) :-0.8041876E-05 (-0.2083849E-07)
number of electron 674.0000015 magnetization -0.0007406
augmentation part 200.1771485 magnetization -0.0008987
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.009018 electrons x Angstroem
Tr[quadrupol] -14399.526473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.297935 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.35424462
Ewald energy TEWEN = 349591.87318951
-Hartree energ DENC = -399481.03374801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90369066
PAW double counting = 61890.35807053 -60269.62394991
entropy T*S EENTRO = 0.00176470
eigenvalues EBANDS = -2559.55792184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.77402641 eV
energy without entropy = -417.77579110 energy(sigma->0) = -417.77461464
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8837 2 -73.8830 3 -73.8855 4 -73.8787 5 -73.8761
6 -73.8612 7 -73.8791 8 -73.8757 9 -73.8633 10 -73.8765
11 -73.8791 12 -73.8788 13 -73.8625 14 -73.8761 15 -73.8764
16 -73.8569 17 -74.4024 18 -74.3952 19 -74.4065 20 -74.3940
21 -74.4007 22 -74.3946 23 -74.3969 24 -74.3697 25 -74.4000
26 -74.4041 27 -74.3930 28 -74.3743 29 -74.4143 30 -74.4086
31 -74.3697 32 -74.4096 33 -74.3921 34 -74.3844 35 -74.4038
36 -74.3914 37 -74.3870 38 -74.3934 39 -74.3932 40 -74.3866
41 -74.3871 42 -74.3973 43 -74.3932 44 -74.3918 45 -74.3890
46 -74.3962 47 -74.3907 48 -74.3831 49 -73.9323 50 -73.8594
51 -74.1995 52 -73.8674 53 -73.8603 54 -73.8841 55 -73.8574
56 -73.8992 57 -73.8626 58 -73.8638 59 -73.8797 60 -73.8926
61 -73.8935 62 -73.8754 63 -73.9004 64 -73.8926 65 -41.1937
66 -40.9051 67 -39.8141 68 -40.6749 69 -77.7323 70 -77.1375
71 -76.1278 72 -76.3643 73 -94.5608
E-fermi : -0.2174 XC(G=0): -5.1732 alpha+bet : -5.3842
Fermi energy: -0.2173510604
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1633 1.00000
2 -22.2843 1.00000
3 -21.4707 1.00000
4 -20.6418 1.00000
5 -10.3531 1.00000
6 -9.9639 1.00000
7 -9.8378 1.00000
8 -9.5565 1.00000
9 -8.4705 1.00000
10 -8.0089 1.00000
11 -8.0029 1.00000
12 -7.9999 1.00000
13 -7.9989 1.00000
14 -7.9934 1.00000
15 -7.9927 1.00000
16 -7.4174 1.00000
17 -7.3226 1.00000
18 -7.3003 1.00000
19 -7.0873 1.00000
20 -7.0683 1.00000
21 -7.0642 1.00000
22 -6.9842 1.00000
23 -6.9271 1.00000
24 -6.9228 1.00000
25 -6.9218 1.00000
26 -6.9015 1.00000
27 -6.8996 1.00000
28 -6.8987 1.00000
29 -6.8964 1.00000
30 -6.8954 1.00000
31 -6.7487 1.00000
32 -6.4660 1.00000
33 -6.4607 1.00000
34 -6.4568 1.00000
35 -6.3642 1.00000
36 -6.3333 1.00000
37 -6.1705 1.00000
38 -6.1602 1.00000
39 -6.1588 1.00000
40 -6.1587 1.00000
41 -6.1560 1.00000
42 -6.1546 1.00000
43 -6.1542 1.00000
44 -6.1532 1.00000
45 -6.1498 1.00000
46 -6.1474 1.00000
47 -6.1455 1.00000
48 -6.1448 1.00000
49 -6.1427 1.00000
50 -6.1408 1.00000
51 -6.1376 1.00000
52 -6.0547 1.00000
53 -6.0489 1.00000
54 -6.0481 1.00000
55 -6.0168 1.00000
56 -6.0019 1.00000
57 -5.9936 1.00000
58 -5.9897 1.00000
59 -5.9882 1.00000
60 -5.9855 1.00000
61 -5.8632 1.00000
62 -5.7985 1.00000
63 -5.7947 1.00000
64 -5.7924 1.00000
65 -5.7884 1.00000
66 -5.7813 1.00000
67 -5.7150 1.00000
68 -5.6763 1.00000
69 -5.6711 1.00000
70 -5.6701 1.00000
71 -5.6663 1.00000
72 -5.6658 1.00000
73 -5.6301 1.00000
74 -5.3274 1.00000
75 -5.3196 1.00000
76 -5.3159 1.00000
77 -5.3141 1.00000
78 -5.3127 1.00000
79 -5.3107 1.00000
80 -5.2415 1.00000
81 -5.2183 1.00000
82 -5.2134 1.00000
83 -5.1696 1.00000
84 -5.1585 1.00000
85 -5.1560 1.00000
86 -5.1545 1.00000
87 -5.1530 1.00000
88 -5.1348 1.00000
89 -5.1202 1.00000
90 -5.1177 1.00000
91 -5.1162 1.00000
92 -5.1128 1.00000
93 -5.1080 1.00000
94 -5.1049 1.00000
95 -4.8615 1.00000
96 -4.7167 1.00000
97 -4.7044 1.00000
98 -4.7010 1.00000
99 -4.6950 1.00000
100 -4.6917 1.00000
101 -4.6775 1.00000
102 -4.6571 1.00000
103 -4.6562 1.00000
104 -4.6538 1.00000
105 -4.6501 1.00000
106 -4.6466 1.00000
107 -4.6447 1.00000
108 -4.6427 1.00000
109 -4.6391 1.00000
110 -4.6382 1.00000
111 -4.6349 1.00000
112 -4.6269 1.00000
113 -4.5911 1.00000
114 -4.5162 1.00000
115 -4.5129 1.00000
116 -4.5093 1.00000
117 -4.5065 1.00000
118 -4.5043 1.00000
119 -4.4502 1.00000
120 -4.2944 1.00000
121 -4.2313 1.00000
122 -4.2257 1.00000
123 -4.2232 1.00000
124 -4.2162 1.00000
125 -4.2132 1.00000
126 -4.2098 1.00000
127 -4.2074 1.00000
128 -4.2047 1.00000
129 -4.1564 1.00000
130 -4.1289 1.00000
131 -4.1238 1.00000
132 -4.1095 1.00000
133 -4.0738 1.00000
134 -4.0665 1.00000
135 -4.0595 1.00000
136 -4.0580 1.00000
137 -4.0538 1.00000
138 -4.0523 1.00000
139 -4.0243 1.00000
140 -3.9191 1.00000
141 -3.9113 1.00000
142 -3.9064 1.00000
143 -3.9048 1.00000
144 -3.9023 1.00000
145 -3.8979 1.00000
146 -3.8927 1.00000
147 -3.8917 1.00000
148 -3.8772 1.00000
149 -3.7871 1.00000
150 -3.7853 1.00000
151 -3.6809 1.00000
152 -3.6767 1.00000
153 -3.6744 1.00000
154 -3.6721 1.00000
155 -3.6672 1.00000
156 -3.6519 1.00000
157 -3.6021 1.00000
158 -3.5949 1.00000
159 -3.5913 1.00000
160 -3.4602 1.00000
161 -3.4300 1.00000
162 -3.4270 1.00000
163 -3.4244 1.00000
164 -3.4242 1.00000
165 -3.4160 1.00000
166 -3.4133 1.00000
167 -3.3507 1.00000
168 -3.3327 1.00000
169 -3.3245 1.00000
170 -3.3231 1.00000
171 -3.3151 1.00000
172 -3.3085 1.00000
173 -3.3035 1.00000
174 -3.3029 1.00000
175 -3.2570 1.00000
176 -3.2562 1.00000
177 -3.2420 1.00000
178 -3.2382 1.00000
179 -3.2376 1.00000
180 -3.2329 1.00000
181 -3.2297 1.00000
182 -3.2285 1.00000
183 -3.2280 1.00000
184 -3.2265 1.00000
185 -3.2251 1.00000
186 -3.2237 1.00000
187 -3.2210 1.00000
188 -3.2204 1.00000
189 -3.2164 1.00000
190 -3.2134 1.00000
191 -3.2118 1.00000
192 -3.2100 1.00000
193 -3.2068 1.00000
194 -3.1892 1.00000
195 -3.0963 1.00000
196 -3.0932 1.00000
197 -3.0858 1.00000
198 -3.0847 1.00000
199 -3.0812 1.00000
200 -3.0784 1.00000
201 -3.0354 1.00000
202 -3.0344 1.00000
203 -3.0246 1.00000
204 -3.0175 1.00000
205 -3.0114 1.00000
206 -2.9915 1.00000
207 -2.9733 1.00000
208 -2.9451 1.00000
209 -2.9362 1.00000
210 -2.9338 1.00000
211 -2.9179 1.00000
212 -2.9065 1.00000
213 -2.9033 1.00000
214 -2.9004 1.00000
215 -2.8892 1.00000
216 -2.8661 1.00000
217 -2.8231 1.00000
218 -2.5320 1.00000
219 -2.5274 1.00000
220 -2.5220 1.00000
221 -2.5218 1.00000
222 -2.5176 1.00000
223 -2.5107 1.00000
224 -2.4480 1.00000
225 -2.4471 1.00000
226 -2.4437 1.00000
227 -2.4433 1.00000
228 -2.4426 1.00000
229 -2.4397 1.00000
230 -2.3997 1.00000
231 -2.3964 1.00000
232 -2.3912 1.00000
233 -2.3490 1.00000
234 -2.3381 1.00000
235 -2.3117 1.00000
236 -2.2631 1.00000
237 -2.2574 1.00000
238 -2.2521 1.00000
239 -2.2447 1.00000
240 -2.2437 1.00000
241 -2.2420 1.00000
242 -2.2281 1.00000
243 -2.1600 1.00000
244 -2.1559 1.00000
245 -2.1528 1.00000
246 -2.1500 1.00000
247 -2.1245 1.00000
248 -2.0544 1.00000
249 -1.8797 1.00000
250 -1.8742 1.00000
251 -1.8706 1.00000
252 -1.8498 1.00000
253 -1.8487 1.00000
254 -1.8471 1.00000
255 -1.8174 1.00000
256 -1.8019 1.00000
257 -1.7970 1.00000
258 -1.7841 1.00000
259 -1.7717 1.00000
260 -1.7681 1.00000
261 -1.7664 1.00000
262 -1.7641 1.00000
263 -1.7443 1.00000
264 -1.7402 1.00000
265 -1.7379 1.00000
266 -1.7361 1.00000
267 -1.7326 1.00000
268 -1.7300 1.00000
269 -1.5794 1.00000
270 -1.5741 1.00000
271 -1.5727 1.00000
272 -1.5588 1.00000
273 -1.5449 1.00000
274 -1.5431 1.00000
275 -1.5130 1.00000
276 -1.5073 1.00000
277 -1.4988 1.00000
278 -1.4950 1.00000
279 -1.4895 1.00000
280 -1.4677 1.00000
281 -1.4487 1.00000
282 -1.4454 1.00000
283 -1.4394 1.00000
284 -1.4359 1.00000
285 -1.4303 1.00000
286 -1.4176 1.00000
287 -1.4093 1.00000
288 -1.2928 1.00000
289 -1.2919 1.00000
290 -1.2783 1.00000
291 -1.2759 1.00000
292 -1.2721 1.00000
293 -1.2707 1.00000
294 -1.2614 1.00000
295 -1.1827 1.00000
296 -1.1791 1.00000
297 -1.1673 1.00000
298 -0.9863 1.00000
299 -0.9805 1.00000
300 -0.9562 1.00000
301 -0.7891 1.00000
302 -0.7811 1.00000
303 -0.7604 1.00000
304 -0.7560 1.00000
305 -0.7537 1.00000
306 -0.7507 1.00000
307 -0.7011 1.00000
308 -0.6980 1.00000
309 -0.6721 1.00000
310 -0.5626 1.00000
311 -0.5572 1.00000
312 -0.5532 1.00000
313 -0.5464 1.00000
314 -0.5449 1.00000
315 -0.4793 1.00000
316 -0.4466 1.00000
317 -0.4356 1.00000
318 -0.3792 1.00002
319 -0.3563 1.00030
320 -0.3545 1.00037
321 -0.3471 1.00075
322 -0.2493 0.93712
323 -0.2386 0.82616
324 -0.1960 0.17245
325 -0.1924 0.13025
326 -0.1786 0.01660
327 -0.1774 0.01017
328 -0.1764 0.00502
329 -0.1748 -0.00215
330 -0.1736 -0.00691
331 -0.1703 -0.01778
332 -0.1678 -0.02408
333 -0.1670 -0.02579
334 -0.1647 -0.02985
335 -0.1448 -0.02979
336 -0.1291 -0.01581
337 -0.1265 -0.01375
338 -0.1237 -0.01176
339 0.0255 -0.00000
340 0.0350 -0.00000
341 0.0423 -0.00000
342 0.0486 -0.00000
343 0.0531 -0.00000
344 0.0570 -0.00000
345 0.0597 -0.00000
346 0.0604 -0.00000
347 0.0753 -0.00000
348 0.0768 -0.00000
349 0.0814 -0.00000
350 0.0843 -0.00000
351 0.0869 -0.00000
352 0.0897 -0.00000
353 0.2215 -0.00000
354 0.3490 -0.00000
355 0.3531 -0.00000
356 0.3642 -0.00000
357 0.3870 -0.00000
358 0.3873 -0.00000
359 0.3905 -0.00000
360 0.4819 -0.00000
361 0.7212 -0.00000
362 0.7254 -0.00000
363 0.7753 -0.00000
364 1.5163 0.00000
365 1.8367 0.00000
366 1.8394 0.00000
367 1.8412 0.00000
368 1.8433 0.00000
369 1.8448 0.00000
370 1.8450 0.00000
371 2.1108 0.00000
372 2.1169 0.00000
373 2.1506 0.00000
374 2.1543 0.00000
375 2.1672 0.00000
376 2.1750 0.00000
377 2.1817 0.00000
378 2.1921 0.00000
379 2.3242 0.00000
380 2.3642 0.00000
381 2.3682 0.00000
382 2.3783 0.00000
383 2.3841 0.00000
384 2.3908 0.00000
385 2.4251 0.00000
386 2.5131 0.00000
387 2.5202 0.00000
388 2.5519 0.00000
389 2.8497 0.00000
390 2.8562 0.00000
391 2.8633 0.00000
392 3.4599 0.00000
393 3.4826 0.00000
394 3.4867 0.00000
395 3.4949 0.00000
396 3.5113 0.00000
397 3.5929 0.00000
398 4.1502 0.00000
399 4.2698 0.00000
400 4.3536 0.00000
401 4.4540 0.00000
402 4.4784 0.00000
403 4.5441 0.00000
404 4.7182 0.00000
405 5.0493 0.00000
406 5.2421 0.00000
407 5.2998 0.00000
408 5.3181 0.00000
409 5.3232 0.00000
410 5.3616 0.00000
411 5.3698 0.00000
412 5.3999 0.00000
413 5.4835 0.00000
414 5.5255 0.00000
415 5.6920 0.00000
416 5.7736 0.00000
417 5.8491 0.00000
418 5.8630 0.00000
419 5.8791 0.00000
420 5.9125 0.00000
421 5.9718 0.00000
422 6.0361 0.00000
423 6.1115 0.00000
424 6.2579 0.00000
425 6.3166 0.00000
426 6.3806 0.00000
427 6.3965 0.00000
428 6.4294 0.00000
429 6.4450 0.00000
430 6.5417 0.00000
431 6.6619 0.00000
432 6.8050 0.00000
433 6.8165 0.00000
434 6.8648 0.00000
435 6.8810 0.00000
436 7.0073 0.00000
437 7.0250 0.00000
438 7.0584 0.00000
439 7.1052 0.00000
440 7.1516 0.00000
441 7.1644 0.00000
442 7.1890 0.00000
443 7.2322 0.00000
444 7.2478 0.00000
445 7.3108 0.00000
446 7.3475 0.00000
447 7.4341 0.00000
448 7.4828 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1632 1.00000
2 -22.2842 1.00000
3 -21.4705 1.00000
4 -20.6417 1.00000
5 -10.3530 1.00000
6 -9.9633 1.00000
7 -9.5959 1.00000
8 -9.5551 1.00000
9 -8.9152 1.00000
10 -8.3087 1.00000
11 -8.3031 1.00000
12 -8.2305 1.00000
13 -7.6032 1.00000
14 -7.4286 1.00000
15 -7.4139 1.00000
16 -7.3648 1.00000
17 -7.2842 1.00000
18 -7.1052 1.00000
19 -7.0898 1.00000
20 -7.0789 1.00000
21 -7.0695 1.00000
22 -7.0565 1.00000
23 -6.9160 1.00000
24 -6.8977 1.00000
25 -6.8445 1.00000
26 -6.8146 1.00000
27 -6.7397 1.00000
28 -6.7356 1.00000
29 -6.6934 1.00000
30 -6.6751 1.00000
31 -6.6701 1.00000
32 -6.5640 1.00000
33 -6.5567 1.00000
34 -6.5258 1.00000
35 -6.4593 1.00000
36 -6.4558 1.00000
37 -6.4364 1.00000
38 -6.3691 1.00000
39 -6.3491 1.00000
40 -6.3381 1.00000
41 -6.3368 1.00000
42 -6.3296 1.00000
43 -6.3131 1.00000
44 -6.3072 1.00000
45 -6.2054 1.00000
46 -6.1969 1.00000
47 -6.1813 1.00000
48 -6.1385 1.00000
49 -6.0941 1.00000
50 -6.0910 1.00000
51 -6.0376 1.00000
52 -6.0299 1.00000
53 -6.0061 1.00000
54 -5.9963 1.00000
55 -5.9753 1.00000
56 -5.9658 1.00000
57 -5.9605 1.00000
58 -5.9400 1.00000
59 -5.9354 1.00000
60 -5.9339 1.00000
61 -5.9259 1.00000
62 -5.9226 1.00000
63 -5.9205 1.00000
64 -5.9190 1.00000
65 -5.8403 1.00000
66 -5.8321 1.00000
67 -5.7897 1.00000
68 -5.7622 1.00000
69 -5.7451 1.00000
70 -5.6924 1.00000
71 -5.6651 1.00000
72 -5.6385 1.00000
73 -5.5845 1.00000
74 -5.5724 1.00000
75 -5.5702 1.00000
76 -5.5329 1.00000
77 -5.5114 1.00000
78 -5.5066 1.00000
79 -5.3790 1.00000
80 -5.3756 1.00000
81 -5.2685 1.00000
82 -5.2595 1.00000
83 -5.2061 1.00000
84 -5.1979 1.00000
85 -5.1692 1.00000
86 -5.1480 1.00000
87 -5.1345 1.00000
88 -5.0555 1.00000
89 -5.0489 1.00000
90 -5.0333 1.00000
91 -5.0268 1.00000
92 -5.0034 1.00000
93 -4.9800 1.00000
94 -4.9672 1.00000
95 -4.9555 1.00000
96 -4.9189 1.00000
97 -4.8736 1.00000
98 -4.8576 1.00000
99 -4.8363 1.00000
100 -4.7985 1.00000
101 -4.7795 1.00000
102 -4.7583 1.00000
103 -4.7508 1.00000
104 -4.7285 1.00000
105 -4.7175 1.00000
106 -4.6918 1.00000
107 -4.6774 1.00000
108 -4.6505 1.00000
109 -4.6036 1.00000
110 -4.5941 1.00000
111 -4.5697 1.00000
112 -4.5507 1.00000
113 -4.5327 1.00000
114 -4.5255 1.00000
115 -4.4839 1.00000
116 -4.4752 1.00000
117 -4.4379 1.00000
118 -4.3525 1.00000
119 -4.3437 1.00000
120 -4.3384 1.00000
121 -4.3079 1.00000
122 -4.3011 1.00000
123 -4.2373 1.00000
124 -4.2286 1.00000
125 -4.2187 1.00000
126 -4.1432 1.00000
127 -4.1372 1.00000
128 -4.1334 1.00000
129 -4.1279 1.00000
130 -4.1030 1.00000
131 -4.0872 1.00000
132 -4.0352 1.00000
133 -4.0306 1.00000
134 -4.0300 1.00000
135 -4.0230 1.00000
136 -4.0123 1.00000
137 -3.9789 1.00000
138 -3.9632 1.00000
139 -3.9507 1.00000
140 -3.9351 1.00000
141 -3.9313 1.00000
142 -3.9059 1.00000
143 -3.9032 1.00000
144 -3.8719 1.00000
145 -3.8448 1.00000
146 -3.8220 1.00000
147 -3.7456 1.00000
148 -3.7373 1.00000
149 -3.7298 1.00000
150 -3.7258 1.00000
151 -3.7164 1.00000
152 -3.7141 1.00000
153 -3.6868 1.00000
154 -3.6512 1.00000
155 -3.6474 1.00000
156 -3.6218 1.00000
157 -3.5962 1.00000
158 -3.5905 1.00000
159 -3.5789 1.00000
160 -3.5718 1.00000
161 -3.5354 1.00000
162 -3.5281 1.00000
163 -3.5215 1.00000
164 -3.5146 1.00000
165 -3.5087 1.00000
166 -3.4994 1.00000
167 -3.4691 1.00000
168 -3.4625 1.00000
169 -3.4559 1.00000
170 -3.4308 1.00000
171 -3.4072 1.00000
172 -3.4018 1.00000
173 -3.3860 1.00000
174 -3.3772 1.00000
175 -3.3678 1.00000
176 -3.3584 1.00000
177 -3.3414 1.00000
178 -3.3363 1.00000
179 -3.3303 1.00000
180 -3.3171 1.00000
181 -3.3093 1.00000
182 -3.2611 1.00000
183 -3.2470 1.00000
184 -3.2293 1.00000
185 -3.2171 1.00000
186 -3.2064 1.00000
187 -3.2020 1.00000
188 -3.1851 1.00000
189 -3.1809 1.00000
190 -3.1685 1.00000
191 -3.1623 1.00000
192 -3.1591 1.00000
193 -3.1538 1.00000
194 -3.1351 1.00000
195 -3.1310 1.00000
196 -3.1189 1.00000
197 -3.1026 1.00000
198 -3.0752 1.00000
199 -3.0540 1.00000
200 -2.9803 1.00000
201 -2.9569 1.00000
202 -2.9447 1.00000
203 -2.9289 1.00000
204 -2.8781 1.00000
205 -2.8715 1.00000
206 -2.8574 1.00000
207 -2.8506 1.00000
208 -2.8404 1.00000
209 -2.8255 1.00000
210 -2.7521 1.00000
211 -2.7367 1.00000
212 -2.7316 1.00000
213 -2.7290 1.00000
214 -2.7229 1.00000
215 -2.5878 1.00000
216 -2.5815 1.00000
217 -2.5686 1.00000
218 -2.5644 1.00000
219 -2.5412 1.00000
220 -2.5323 1.00000
221 -2.4157 1.00000
222 -2.4031 1.00000
223 -2.3985 1.00000
224 -2.3949 1.00000
225 -2.3877 1.00000
226 -2.3846 1.00000
227 -2.3804 1.00000
228 -2.3745 1.00000
229 -2.3688 1.00000
230 -2.3651 1.00000
231 -2.3574 1.00000
232 -2.3225 1.00000
233 -2.3115 1.00000
234 -2.2975 1.00000
235 -2.2869 1.00000
236 -2.2789 1.00000
237 -2.2366 1.00000
238 -2.1991 1.00000
239 -2.1931 1.00000
240 -2.1836 1.00000
241 -2.1733 1.00000
242 -2.1405 1.00000
243 -2.1212 1.00000
244 -2.1038 1.00000
245 -2.0559 1.00000
246 -2.0133 1.00000
247 -1.9848 1.00000
248 -1.9796 1.00000
249 -1.9541 1.00000
250 -1.9360 1.00000
251 -1.9170 1.00000
252 -1.9155 1.00000
253 -1.8343 1.00000
254 -1.8241 1.00000
255 -1.8067 1.00000
256 -1.7936 1.00000
257 -1.7387 1.00000
258 -1.7297 1.00000
259 -1.6537 1.00000
260 -1.6227 1.00000
261 -1.6171 1.00000
262 -1.6084 1.00000
263 -1.6012 1.00000
264 -1.5881 1.00000
265 -1.5821 1.00000
266 -1.5445 1.00000
267 -1.5368 1.00000
268 -1.4512 1.00000
269 -1.4405 1.00000
270 -1.4184 1.00000
271 -1.4168 1.00000
272 -1.4097 1.00000
273 -1.3902 1.00000
274 -1.3635 1.00000
275 -1.3588 1.00000
276 -1.3349 1.00000
277 -1.3319 1.00000
278 -1.3242 1.00000
279 -1.3198 1.00000
280 -1.3156 1.00000
281 -1.2941 1.00000
282 -1.2771 1.00000
283 -1.2717 1.00000
284 -1.2500 1.00000
285 -1.2250 1.00000
286 -1.2193 1.00000
287 -1.2037 1.00000
288 -1.1729 1.00000
289 -1.1560 1.00000
290 -1.1234 1.00000
291 -1.1196 1.00000
292 -1.0763 1.00000
293 -1.0634 1.00000
294 -1.0612 1.00000
295 -1.0579 1.00000
296 -1.0421 1.00000
297 -1.0101 1.00000
298 -0.9052 1.00000
299 -0.8925 1.00000
300 -0.8688 1.00000
301 -0.8515 1.00000
302 -0.8399 1.00000
303 -0.8356 1.00000
304 -0.8154 1.00000
305 -0.7914 1.00000
306 -0.7732 1.00000
307 -0.7334 1.00000
308 -0.7212 1.00000
309 -0.7058 1.00000
310 -0.6650 1.00000
311 -0.6538 1.00000
312 -0.6517 1.00000
313 -0.6324 1.00000
314 -0.6021 1.00000
315 -0.5869 1.00000
316 -0.5845 1.00000
317 -0.5377 1.00000
318 -0.5323 1.00000
319 -0.5241 1.00000
320 -0.5150 1.00000
321 -0.4753 1.00000
322 -0.4681 1.00000
323 -0.4356 1.00000
324 -0.4247 1.00000
325 -0.4082 1.00000
326 -0.4037 1.00000
327 -0.3972 1.00000
328 -0.3916 1.00000
329 -0.3849 1.00001
330 -0.3572 1.00028
331 -0.3535 1.00040
332 -0.3413 1.00127
333 -0.3395 1.00148
334 -0.3260 1.00440
335 -0.3224 1.00569
336 -0.2748 1.03450
337 -0.2375 0.81181
338 -0.2139 0.44091
339 -0.2060 0.31315
340 -0.1921 0.12741
341 -0.1539 -0.03518
342 -0.1485 -0.03258
343 -0.1419 -0.02726
344 -0.1405 -0.02600
345 -0.1326 -0.01879
346 -0.1287 -0.01551
347 -0.1069 -0.00386
348 -0.1058 -0.00352
349 0.0150 -0.00000
350 0.0481 -0.00000
351 0.0493 -0.00000
352 0.0881 -0.00000
353 0.0972 -0.00000
354 0.1144 -0.00000
355 0.1250 -0.00000
356 0.1282 -0.00000
357 0.3198 -0.00000
358 0.4348 -0.00000
359 0.4517 -0.00000
360 0.4532 -0.00000
361 0.5571 -0.00000
362 0.6037 -0.00000
363 0.6302 -0.00000
364 0.6377 -0.00000
365 0.7294 -0.00000
366 1.2609 0.00000
367 1.3817 0.00000
368 1.3897 0.00000
369 1.4361 0.00000
370 1.5384 0.00000
371 1.5736 0.00000
372 1.6709 0.00000
373 1.7171 0.00000
374 1.7573 0.00000
375 1.7598 0.00000
376 1.8588 0.00000
377 1.9757 0.00000
378 2.0813 0.00000
379 2.0935 0.00000
380 2.2629 0.00000
381 2.2748 0.00000
382 2.7342 0.00000
383 2.7592 0.00000
384 2.7774 0.00000
385 2.8055 0.00000
386 2.9519 0.00000
387 3.0828 0.00000
388 3.3021 0.00000
389 3.3040 0.00000
390 3.3382 0.00000
391 3.3621 0.00000
392 3.7644 0.00000
393 3.8020 0.00000
394 3.8805 0.00000
395 3.9543 0.00000
396 4.0288 0.00000
397 4.0800 0.00000
398 4.1070 0.00000
399 4.2296 0.00000
400 4.2488 0.00000
401 4.6019 0.00000
402 4.9166 0.00000
403 5.0327 0.00000
404 5.0391 0.00000
405 5.0917 0.00000
406 5.2057 0.00000
407 5.2519 0.00000
408 5.3291 0.00000
409 5.3708 0.00000
410 5.4078 0.00000
411 5.4503 0.00000
412 5.5152 0.00000
413 5.5934 0.00000
414 5.6889 0.00000
415 5.7382 0.00000
416 5.7570 0.00000
417 5.8749 0.00000
418 5.8874 0.00000
419 5.9279 0.00000
420 5.9600 0.00000
421 5.9720 0.00000
422 5.9761 0.00000
423 5.9888 0.00000
424 6.0319 0.00000
425 6.0532 0.00000
426 6.1072 0.00000
427 6.1754 0.00000
428 6.2382 0.00000
429 6.3401 0.00000
430 6.4333 0.00000
431 6.4899 0.00000
432 6.5149 0.00000
433 6.5955 0.00000
434 6.6866 0.00000
435 6.7150 0.00000
436 6.7434 0.00000
437 6.7757 0.00000
438 6.7795 0.00000
439 6.8018 0.00000
440 6.8389 0.00000
441 6.8713 0.00000
442 6.9032 0.00000
443 6.9294 0.00000
444 6.9587 0.00000
445 6.9974 0.00000
446 7.1499 0.00000
447 7.2461 0.00000
448 7.2641 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1632 1.00000
2 -22.2842 1.00000
3 -21.4705 1.00000
4 -20.6417 1.00000
5 -10.3530 1.00000
6 -9.9632 1.00000
7 -9.5954 1.00000
8 -9.5555 1.00000
9 -8.9154 1.00000
10 -8.3086 1.00000
11 -8.3027 1.00000
12 -8.2305 1.00000
13 -7.6016 1.00000
14 -7.4299 1.00000
15 -7.4130 1.00000
16 -7.3674 1.00000
17 -7.2872 1.00000
18 -7.1059 1.00000
19 -7.0906 1.00000
20 -7.0796 1.00000
21 -7.0676 1.00000
22 -7.0557 1.00000
23 -6.9118 1.00000
24 -6.8972 1.00000
25 -6.8448 1.00000
26 -6.8141 1.00000
27 -6.7401 1.00000
28 -6.7354 1.00000
29 -6.6928 1.00000
30 -6.6747 1.00000
31 -6.6697 1.00000
32 -6.5646 1.00000
33 -6.5577 1.00000
34 -6.5282 1.00000
35 -6.4599 1.00000
36 -6.4549 1.00000
37 -6.4399 1.00000
38 -6.3686 1.00000
39 -6.3501 1.00000
40 -6.3380 1.00000
41 -6.3371 1.00000
42 -6.3291 1.00000
43 -6.3139 1.00000
44 -6.3071 1.00000
45 -6.2073 1.00000
46 -6.1963 1.00000
47 -6.1823 1.00000
48 -6.1376 1.00000
49 -6.0911 1.00000
50 -6.0878 1.00000
51 -6.0370 1.00000
52 -6.0282 1.00000
53 -6.0051 1.00000
54 -5.9962 1.00000
55 -5.9754 1.00000
56 -5.9658 1.00000
57 -5.9597 1.00000
58 -5.9425 1.00000
59 -5.9346 1.00000
60 -5.9328 1.00000
61 -5.9265 1.00000
62 -5.9215 1.00000
63 -5.9185 1.00000
64 -5.9146 1.00000
65 -5.8414 1.00000
66 -5.8303 1.00000
67 -5.7976 1.00000
68 -5.7627 1.00000
69 -5.7469 1.00000
70 -5.6928 1.00000
71 -5.6640 1.00000
72 -5.6378 1.00000
73 -5.5839 1.00000
74 -5.5714 1.00000
75 -5.5694 1.00000
76 -5.5302 1.00000
77 -5.5129 1.00000
78 -5.5080 1.00000
79 -5.3802 1.00000
80 -5.3757 1.00000
81 -5.2665 1.00000
82 -5.2613 1.00000
83 -5.2018 1.00000
84 -5.1975 1.00000
85 -5.1657 1.00000
86 -5.1479 1.00000
87 -5.1423 1.00000
88 -5.0573 1.00000
89 -5.0492 1.00000
90 -5.0347 1.00000
91 -5.0268 1.00000
92 -4.9919 1.00000
93 -4.9811 1.00000
94 -4.9582 1.00000
95 -4.9547 1.00000
96 -4.9414 1.00000
97 -4.8645 1.00000
98 -4.8566 1.00000
99 -4.8307 1.00000
100 -4.7998 1.00000
101 -4.7897 1.00000
102 -4.7601 1.00000
103 -4.7482 1.00000
104 -4.7256 1.00000
105 -4.7201 1.00000
106 -4.7008 1.00000
107 -4.6777 1.00000
108 -4.6368 1.00000
109 -4.6013 1.00000
110 -4.5961 1.00000
111 -4.5715 1.00000
112 -4.5631 1.00000
113 -4.5350 1.00000
114 -4.5227 1.00000
115 -4.4847 1.00000
116 -4.4755 1.00000
117 -4.4373 1.00000
118 -4.3511 1.00000
119 -4.3436 1.00000
120 -4.3375 1.00000
121 -4.3104 1.00000
122 -4.2980 1.00000
123 -4.2527 1.00000
124 -4.2278 1.00000
125 -4.2046 1.00000
126 -4.1436 1.00000
127 -4.1375 1.00000
128 -4.1320 1.00000
129 -4.1139 1.00000
130 -4.1019 1.00000
131 -4.0924 1.00000
132 -4.0360 1.00000
133 -4.0309 1.00000
134 -4.0296 1.00000
135 -4.0246 1.00000
136 -4.0096 1.00000
137 -3.9743 1.00000
138 -3.9640 1.00000
139 -3.9507 1.00000
140 -3.9404 1.00000
141 -3.9264 1.00000
142 -3.9082 1.00000
143 -3.8991 1.00000
144 -3.8629 1.00000
145 -3.8425 1.00000
146 -3.8326 1.00000
147 -3.7436 1.00000
148 -3.7380 1.00000
149 -3.7282 1.00000
150 -3.7254 1.00000
151 -3.7167 1.00000
152 -3.7145 1.00000
153 -3.6849 1.00000
154 -3.6486 1.00000
155 -3.6474 1.00000
156 -3.6228 1.00000
157 -3.5978 1.00000
158 -3.5925 1.00000
159 -3.5802 1.00000
160 -3.5716 1.00000
161 -3.5393 1.00000
162 -3.5302 1.00000
163 -3.5232 1.00000
164 -3.5156 1.00000
165 -3.5095 1.00000
166 -3.4999 1.00000
167 -3.4772 1.00000
168 -3.4721 1.00000
169 -3.4570 1.00000
170 -3.4268 1.00000
171 -3.4075 1.00000
172 -3.4031 1.00000
173 -3.3853 1.00000
174 -3.3720 1.00000
175 -3.3684 1.00000
176 -3.3612 1.00000
177 -3.3452 1.00000
178 -3.3420 1.00000
179 -3.3319 1.00000
180 -3.3188 1.00000
181 -3.3109 1.00000
182 -3.2599 1.00000
183 -3.2480 1.00000
184 -3.2297 1.00000
185 -3.2142 1.00000
186 -3.2096 1.00000
187 -3.2026 1.00000
188 -3.1855 1.00000
189 -3.1806 1.00000
190 -3.1640 1.00000
191 -3.1589 1.00000
192 -3.1549 1.00000
193 -3.1483 1.00000
194 -3.1352 1.00000
195 -3.1314 1.00000
196 -3.1180 1.00000
197 -3.1072 1.00000
198 -3.0735 1.00000
199 -3.0536 1.00000
200 -2.9740 1.00000
201 -2.9563 1.00000
202 -2.9490 1.00000
203 -2.9333 1.00000
204 -2.8814 1.00000
205 -2.8701 1.00000
206 -2.8643 1.00000
207 -2.8464 1.00000
208 -2.8421 1.00000
209 -2.8136 1.00000
210 -2.7521 1.00000
211 -2.7352 1.00000
212 -2.7298 1.00000
213 -2.7278 1.00000
214 -2.7220 1.00000
215 -2.5904 1.00000
216 -2.5812 1.00000
217 -2.5679 1.00000
218 -2.5662 1.00000
219 -2.5495 1.00000
220 -2.5305 1.00000
221 -2.4132 1.00000
222 -2.4075 1.00000
223 -2.4021 1.00000
224 -2.3937 1.00000
225 -2.3881 1.00000
226 -2.3844 1.00000
227 -2.3803 1.00000
228 -2.3780 1.00000
229 -2.3750 1.00000
230 -2.3628 1.00000
231 -2.3512 1.00000
232 -2.3243 1.00000
233 -2.3112 1.00000
234 -2.2944 1.00000
235 -2.2849 1.00000
236 -2.2777 1.00000
237 -2.2368 1.00000
238 -2.1937 1.00000
239 -2.1885 1.00000
240 -2.1872 1.00000
241 -2.1823 1.00000
242 -2.1361 1.00000
243 -2.1174 1.00000
244 -2.1014 1.00000
245 -2.0522 1.00000
246 -2.0150 1.00000
247 -1.9868 1.00000
248 -1.9807 1.00000
249 -1.9503 1.00000
250 -1.9361 1.00000
251 -1.9200 1.00000
252 -1.9119 1.00000
253 -1.8319 1.00000
254 -1.8266 1.00000
255 -1.8095 1.00000
256 -1.7939 1.00000
257 -1.7358 1.00000
258 -1.7299 1.00000
259 -1.6504 1.00000
260 -1.6296 1.00000
261 -1.6182 1.00000
262 -1.6055 1.00000
263 -1.5996 1.00000
264 -1.5864 1.00000
265 -1.5824 1.00000
266 -1.5444 1.00000
267 -1.5373 1.00000
268 -1.4521 1.00000
269 -1.4387 1.00000
270 -1.4196 1.00000
271 -1.4155 1.00000
272 -1.4116 1.00000
273 -1.3926 1.00000
274 -1.3628 1.00000
275 -1.3566 1.00000
276 -1.3386 1.00000
277 -1.3325 1.00000
278 -1.3243 1.00000
279 -1.3178 1.00000
280 -1.3144 1.00000
281 -1.2948 1.00000
282 -1.2779 1.00000
283 -1.2751 1.00000
284 -1.2480 1.00000
285 -1.2254 1.00000
286 -1.2182 1.00000
287 -1.2059 1.00000
288 -1.1754 1.00000
289 -1.1508 1.00000
290 -1.1231 1.00000
291 -1.1199 1.00000
292 -1.0757 1.00000
293 -1.0627 1.00000
294 -1.0598 1.00000
295 -1.0574 1.00000
296 -1.0424 1.00000
297 -1.0123 1.00000
298 -0.9054 1.00000
299 -0.8923 1.00000
300 -0.8651 1.00000
301 -0.8523 1.00000
302 -0.8382 1.00000
303 -0.8364 1.00000
304 -0.8171 1.00000
305 -0.7925 1.00000
306 -0.7725 1.00000
307 -0.7370 1.00000
308 -0.7224 1.00000
309 -0.7051 1.00000
310 -0.6659 1.00000
311 -0.6527 1.00000
312 -0.6519 1.00000
313 -0.6317 1.00000
314 -0.6026 1.00000
315 -0.5884 1.00000
316 -0.5826 1.00000
317 -0.5363 1.00000
318 -0.5322 1.00000
319 -0.5244 1.00000
320 -0.5179 1.00000
321 -0.4761 1.00000
322 -0.4672 1.00000
323 -0.4346 1.00000
324 -0.4284 1.00000
325 -0.4084 1.00000
326 -0.4039 1.00000
327 -0.3976 1.00000
328 -0.3914 1.00000
329 -0.3856 1.00001
330 -0.3554 1.00034
331 -0.3523 1.00046
332 -0.3418 1.00122
333 -0.3402 1.00140
334 -0.3247 1.00483
335 -0.3192 1.00706
336 -0.2737 1.03377
337 -0.2347 0.77445
338 -0.2115 0.40136
339 -0.2043 0.28766
340 -0.1905 0.11024
341 -0.1529 -0.03488
342 -0.1476 -0.03196
343 -0.1407 -0.02616
344 -0.1383 -0.02393
345 -0.1336 -0.01968
346 -0.1277 -0.01469
347 -0.1077 -0.00408
348 -0.1049 -0.00331
349 0.0161 -0.00000
350 0.0485 -0.00000
351 0.0490 -0.00000
352 0.0851 -0.00000
353 0.0950 -0.00000
354 0.1123 -0.00000
355 0.1247 -0.00000
356 0.1268 -0.00000
357 0.3228 -0.00000
358 0.4356 -0.00000
359 0.4513 -0.00000
360 0.4534 -0.00000
361 0.5554 -0.00000
362 0.6041 -0.00000
363 0.6295 -0.00000
364 0.6401 -0.00000
365 0.7305 -0.00000
366 1.2580 0.00000
367 1.3824 0.00000
368 1.3900 0.00000
369 1.4407 0.00000
370 1.5352 0.00000
371 1.5728 0.00000
372 1.6666 0.00000
373 1.7180 0.00000
374 1.7573 0.00000
375 1.7596 0.00000
376 1.8558 0.00000
377 1.9793 0.00000
378 2.0823 0.00000
379 2.0897 0.00000
380 2.2650 0.00000
381 2.2707 0.00000
382 2.7367 0.00000
383 2.7612 0.00000
384 2.7685 0.00000
385 2.8109 0.00000
386 2.9587 0.00000
387 3.0620 0.00000
388 3.3027 0.00000
389 3.3044 0.00000
390 3.3372 0.00000
391 3.3650 0.00000
392 3.7583 0.00000
393 3.8021 0.00000
394 3.9135 0.00000
395 3.9493 0.00000
396 4.0109 0.00000
397 4.0788 0.00000
398 4.1211 0.00000
399 4.2323 0.00000
400 4.2448 0.00000
401 4.5771 0.00000
402 4.9581 0.00000
403 5.0295 0.00000
404 5.0350 0.00000
405 5.0506 0.00000
406 5.2087 0.00000
407 5.2411 0.00000
408 5.3435 0.00000
409 5.4004 0.00000
410 5.4280 0.00000
411 5.4500 0.00000
412 5.5131 0.00000
413 5.6052 0.00000
414 5.7120 0.00000
415 5.7264 0.00000
416 5.7894 0.00000
417 5.8367 0.00000
418 5.9037 0.00000
419 5.9495 0.00000
420 5.9656 0.00000
421 5.9698 0.00000
422 5.9826 0.00000
423 5.9938 0.00000
424 6.0086 0.00000
425 6.0365 0.00000
426 6.0769 0.00000
427 6.1253 0.00000
428 6.2112 0.00000
429 6.3214 0.00000
430 6.4503 0.00000
431 6.4769 0.00000
432 6.5222 0.00000
433 6.5773 0.00000
434 6.6699 0.00000
435 6.7090 0.00000
436 6.7462 0.00000
437 6.7664 0.00000
438 6.7877 0.00000
439 6.8147 0.00000
440 6.8468 0.00000
441 6.8644 0.00000
442 6.9229 0.00000
443 6.9384 0.00000
444 6.9675 0.00000
445 7.0667 0.00000
446 7.1560 0.00000
447 7.1953 0.00000
448 7.2538 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1632 1.00000
2 -22.2842 1.00000
3 -21.4705 1.00000
4 -20.6417 1.00000
5 -10.3530 1.00000
6 -9.9634 1.00000
7 -9.5957 1.00000
8 -9.5554 1.00000
9 -8.9160 1.00000
10 -8.3062 1.00000
11 -8.3032 1.00000
12 -8.2310 1.00000
13 -7.6057 1.00000
14 -7.4238 1.00000
15 -7.4146 1.00000
16 -7.3639 1.00000
17 -7.2853 1.00000
18 -7.1055 1.00000
19 -7.0923 1.00000
20 -7.0790 1.00000
21 -7.0753 1.00000
22 -7.0544 1.00000
23 -6.9212 1.00000
24 -6.8941 1.00000
25 -6.8452 1.00000
26 -6.8135 1.00000
27 -6.7387 1.00000
28 -6.7375 1.00000
29 -6.6926 1.00000
30 -6.6731 1.00000
31 -6.6661 1.00000
32 -6.5648 1.00000
33 -6.5604 1.00000
34 -6.5257 1.00000
35 -6.4574 1.00000
36 -6.4566 1.00000
37 -6.4381 1.00000
38 -6.3685 1.00000
39 -6.3457 1.00000
40 -6.3407 1.00000
41 -6.3364 1.00000
42 -6.3303 1.00000
43 -6.3147 1.00000
44 -6.3119 1.00000
45 -6.2030 1.00000
46 -6.1999 1.00000
47 -6.1809 1.00000
48 -6.1359 1.00000
49 -6.0951 1.00000
50 -6.0885 1.00000
51 -6.0281 1.00000
52 -6.0256 1.00000
53 -6.0062 1.00000
54 -5.9937 1.00000
55 -5.9748 1.00000
56 -5.9663 1.00000
57 -5.9537 1.00000
58 -5.9432 1.00000
59 -5.9400 1.00000
60 -5.9328 1.00000
61 -5.9268 1.00000
62 -5.9213 1.00000
63 -5.9195 1.00000
64 -5.9173 1.00000
65 -5.8409 1.00000
66 -5.8324 1.00000
67 -5.7899 1.00000
68 -5.7615 1.00000
69 -5.7485 1.00000
70 -5.6957 1.00000
71 -5.6656 1.00000
72 -5.6351 1.00000
73 -5.5837 1.00000
74 -5.5717 1.00000
75 -5.5688 1.00000
76 -5.5289 1.00000
77 -5.5147 1.00000
78 -5.5085 1.00000
79 -5.3759 1.00000
80 -5.3745 1.00000
81 -5.2656 1.00000
82 -5.2592 1.00000
83 -5.2215 1.00000
84 -5.2012 1.00000
85 -5.1649 1.00000
86 -5.1484 1.00000
87 -5.1349 1.00000
88 -5.0613 1.00000
89 -5.0483 1.00000
90 -5.0363 1.00000
91 -5.0305 1.00000
92 -4.9969 1.00000
93 -4.9836 1.00000
94 -4.9624 1.00000
95 -4.9528 1.00000
96 -4.9189 1.00000
97 -4.8859 1.00000
98 -4.8599 1.00000
99 -4.8299 1.00000
100 -4.8000 1.00000
101 -4.7635 1.00000
102 -4.7574 1.00000
103 -4.7460 1.00000
104 -4.7230 1.00000
105 -4.7189 1.00000
106 -4.6927 1.00000
107 -4.6786 1.00000
108 -4.6512 1.00000
109 -4.6029 1.00000
110 -4.5931 1.00000
111 -4.5733 1.00000
112 -4.5714 1.00000
113 -4.5347 1.00000
114 -4.5224 1.00000
115 -4.4856 1.00000
116 -4.4738 1.00000
117 -4.4336 1.00000
118 -4.3564 1.00000
119 -4.3457 1.00000
120 -4.3410 1.00000
121 -4.3061 1.00000
122 -4.2946 1.00000
123 -4.2650 1.00000
124 -4.2232 1.00000
125 -4.1910 1.00000
126 -4.1452 1.00000
127 -4.1330 1.00000
128 -4.1283 1.00000
129 -4.1172 1.00000
130 -4.1036 1.00000
131 -4.0885 1.00000
132 -4.0315 1.00000
133 -4.0301 1.00000
134 -4.0233 1.00000
135 -4.0203 1.00000
136 -4.0146 1.00000
137 -3.9643 1.00000
138 -3.9618 1.00000
139 -3.9548 1.00000
140 -3.9440 1.00000
141 -3.9319 1.00000
142 -3.9126 1.00000
143 -3.9075 1.00000
144 -3.8723 1.00000
145 -3.8492 1.00000
146 -3.8297 1.00000
147 -3.7436 1.00000
148 -3.7348 1.00000
149 -3.7274 1.00000
150 -3.7244 1.00000
151 -3.7159 1.00000
152 -3.7126 1.00000
153 -3.6851 1.00000
154 -3.6469 1.00000
155 -3.6395 1.00000
156 -3.6224 1.00000
157 -3.6022 1.00000
158 -3.5986 1.00000
159 -3.5781 1.00000
160 -3.5702 1.00000
161 -3.5449 1.00000
162 -3.5320 1.00000
163 -3.5276 1.00000
164 -3.5184 1.00000
165 -3.5107 1.00000
166 -3.5047 1.00000
167 -3.4849 1.00000
168 -3.4774 1.00000
169 -3.4574 1.00000
170 -3.4385 1.00000
171 -3.4099 1.00000
172 -3.4026 1.00000
173 -3.3878 1.00000
174 -3.3743 1.00000
175 -3.3657 1.00000
176 -3.3574 1.00000
177 -3.3498 1.00000
178 -3.3449 1.00000
179 -3.3352 1.00000
180 -3.3192 1.00000
181 -3.3095 1.00000
182 -3.2581 1.00000
183 -3.2492 1.00000
184 -3.2321 1.00000
185 -3.2097 1.00000
186 -3.2027 1.00000
187 -3.2018 1.00000
188 -3.1865 1.00000
189 -3.1702 1.00000
190 -3.1644 1.00000
191 -3.1589 1.00000
192 -3.1483 1.00000
193 -3.1393 1.00000
194 -3.1309 1.00000
195 -3.1248 1.00000
196 -3.1183 1.00000
197 -3.1066 1.00000
198 -3.0811 1.00000
199 -3.0530 1.00000
200 -2.9642 1.00000
201 -2.9602 1.00000
202 -2.9459 1.00000
203 -2.9314 1.00000
204 -2.8798 1.00000
205 -2.8734 1.00000
206 -2.8667 1.00000
207 -2.8446 1.00000
208 -2.8365 1.00000
209 -2.8234 1.00000
210 -2.7534 1.00000
211 -2.7401 1.00000
212 -2.7333 1.00000
213 -2.7301 1.00000
214 -2.7220 1.00000
215 -2.5908 1.00000
216 -2.5855 1.00000
217 -2.5668 1.00000
218 -2.5624 1.00000
219 -2.5568 1.00000
220 -2.5188 1.00000
221 -2.4203 1.00000
222 -2.4078 1.00000
223 -2.3973 1.00000
224 -2.3915 1.00000
225 -2.3853 1.00000
226 -2.3827 1.00000
227 -2.3812 1.00000
228 -2.3780 1.00000
229 -2.3725 1.00000
230 -2.3644 1.00000
231 -2.3481 1.00000
232 -2.3256 1.00000
233 -2.3092 1.00000
234 -2.2913 1.00000
235 -2.2853 1.00000
236 -2.2747 1.00000
237 -2.2344 1.00000
238 -2.1961 1.00000
239 -2.1910 1.00000
240 -2.1838 1.00000
241 -2.1827 1.00000
242 -2.1344 1.00000
243 -2.1175 1.00000
244 -2.1066 1.00000
245 -2.0488 1.00000
246 -2.0165 1.00000
247 -1.9865 1.00000
248 -1.9808 1.00000
249 -1.9413 1.00000
250 -1.9336 1.00000
251 -1.9268 1.00000
252 -1.9131 1.00000
253 -1.8315 1.00000
254 -1.8256 1.00000
255 -1.8078 1.00000
256 -1.7965 1.00000
257 -1.7353 1.00000
258 -1.7273 1.00000
259 -1.6489 1.00000
260 -1.6297 1.00000
261 -1.6234 1.00000
262 -1.6054 1.00000
263 -1.5999 1.00000
264 -1.5865 1.00000
265 -1.5815 1.00000
266 -1.5479 1.00000
267 -1.5373 1.00000
268 -1.4495 1.00000
269 -1.4396 1.00000
270 -1.4229 1.00000
271 -1.4165 1.00000
272 -1.4135 1.00000
273 -1.3986 1.00000
274 -1.3601 1.00000
275 -1.3557 1.00000
276 -1.3383 1.00000
277 -1.3285 1.00000
278 -1.3239 1.00000
279 -1.3177 1.00000
280 -1.3130 1.00000
281 -1.2899 1.00000
282 -1.2797 1.00000
283 -1.2746 1.00000
284 -1.2484 1.00000
285 -1.2258 1.00000
286 -1.2168 1.00000
287 -1.2054 1.00000
288 -1.1758 1.00000
289 -1.1564 1.00000
290 -1.1223 1.00000
291 -1.1203 1.00000
292 -1.0752 1.00000
293 -1.0630 1.00000
294 -1.0595 1.00000
295 -1.0563 1.00000
296 -1.0421 1.00000
297 -1.0113 1.00000
298 -0.9046 1.00000
299 -0.8935 1.00000
300 -0.8710 1.00000
301 -0.8520 1.00000
302 -0.8392 1.00000
303 -0.8357 1.00000
304 -0.8099 1.00000
305 -0.7918 1.00000
306 -0.7739 1.00000
307 -0.7362 1.00000
308 -0.7208 1.00000
309 -0.7046 1.00000
310 -0.6656 1.00000
311 -0.6521 1.00000
312 -0.6513 1.00000
313 -0.6326 1.00000
314 -0.6033 1.00000
315 -0.5886 1.00000
316 -0.5856 1.00000
317 -0.5353 1.00000
318 -0.5311 1.00000
319 -0.5268 1.00000
320 -0.5182 1.00000
321 -0.4761 1.00000
322 -0.4678 1.00000
323 -0.4362 1.00000
324 -0.4269 1.00000
325 -0.4127 1.00000
326 -0.4047 1.00000
327 -0.4014 1.00000
328 -0.3895 1.00001
329 -0.3838 1.00001
330 -0.3549 1.00035
331 -0.3509 1.00052
332 -0.3405 1.00136
333 -0.3399 1.00143
334 -0.3242 1.00501
335 -0.3189 1.00724
336 -0.2757 1.03492
337 -0.2305 0.71394
338 -0.2096 0.37041
339 -0.1989 0.20971
340 -0.1918 0.12394
341 -0.1511 -0.03410
342 -0.1422 -0.02751
343 -0.1391 -0.02469
344 -0.1372 -0.02296
345 -0.1308 -0.01725
346 -0.1240 -0.01203
347 -0.1076 -0.00407
348 -0.1047 -0.00324
349 0.0203 -0.00000
350 0.0486 -0.00000
351 0.0543 -0.00000
352 0.0778 -0.00000
353 0.0919 -0.00000
354 0.1075 -0.00000
355 0.1232 -0.00000
356 0.1246 -0.00000
357 0.3202 -0.00000
358 0.4408 -0.00000
359 0.4520 -0.00000
360 0.4529 -0.00000
361 0.5526 -0.00000
362 0.5978 -0.00000
363 0.6303 -0.00000
364 0.6388 -0.00000
365 0.7277 -0.00000
366 1.2597 0.00000
367 1.3847 0.00000
368 1.3909 0.00000
369 1.4389 0.00000
370 1.5053 0.00000
371 1.5874 0.00000
372 1.6732 0.00000
373 1.7212 0.00000
374 1.7563 0.00000
375 1.7590 0.00000
376 1.8665 0.00000
377 1.9756 0.00000
378 2.0802 0.00000
379 2.0857 0.00000
380 2.2636 0.00000
381 2.2685 0.00000
382 2.7354 0.00000
383 2.7580 0.00000
384 2.7737 0.00000
385 2.8065 0.00000
386 2.9418 0.00000
387 3.0821 0.00000
388 3.3032 0.00000
389 3.3061 0.00000
390 3.3327 0.00000
391 3.3625 0.00000
392 3.7613 0.00000
393 3.8160 0.00000
394 3.8786 0.00000
395 3.9360 0.00000
396 4.0387 0.00000
397 4.0769 0.00000
398 4.1037 0.00000
399 4.2292 0.00000
400 4.2587 0.00000
401 4.5953 0.00000
402 4.8979 0.00000
403 5.0304 0.00000
404 5.0402 0.00000
405 5.1294 0.00000
406 5.2125 0.00000
407 5.2746 0.00000
408 5.3468 0.00000
409 5.3957 0.00000
410 5.4199 0.00000
411 5.4600 0.00000
412 5.5039 0.00000
413 5.5585 0.00000
414 5.6842 0.00000
415 5.7430 0.00000
416 5.7833 0.00000
417 5.8288 0.00000
418 5.8749 0.00000
419 5.9146 0.00000
420 5.9596 0.00000
421 5.9707 0.00000
422 5.9754 0.00000
423 5.9875 0.00000
424 5.9961 0.00000
425 6.0174 0.00000
426 6.0998 0.00000
427 6.1570 0.00000
428 6.2424 0.00000
429 6.3084 0.00000
430 6.4305 0.00000
431 6.4719 0.00000
432 6.5785 0.00000
433 6.6336 0.00000
434 6.6542 0.00000
435 6.7023 0.00000
436 6.7195 0.00000
437 6.7692 0.00000
438 6.7771 0.00000
439 6.8090 0.00000
440 6.8457 0.00000
441 6.8978 0.00000
442 6.9144 0.00000
443 6.9385 0.00000
444 6.9863 0.00000
445 7.1014 0.00000
446 7.1423 0.00000
447 7.2491 0.00000
448 7.3020 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1632 1.00000
2 -22.2843 1.00000
3 -21.4706 1.00000
4 -20.6418 1.00000
5 -10.3530 1.00000
6 -9.9634 1.00000
7 -9.5568 1.00000
8 -9.1326 1.00000
9 -9.1302 1.00000
10 -9.1276 1.00000
11 -7.8106 1.00000
12 -7.7813 1.00000
13 -7.7763 1.00000
14 -7.4468 1.00000
15 -7.4341 1.00000
16 -7.4266 1.00000
17 -7.3467 1.00000
18 -6.9973 1.00000
19 -6.9618 1.00000
20 -6.9594 1.00000
21 -6.9552 1.00000
22 -6.9524 1.00000
23 -6.9473 1.00000
24 -6.8373 1.00000
25 -6.6744 1.00000
26 -6.6677 1.00000
27 -6.6599 1.00000
28 -6.6533 1.00000
29 -6.6482 1.00000
30 -6.6382 1.00000
31 -6.5967 1.00000
32 -6.5926 1.00000
33 -6.5910 1.00000
34 -6.5890 1.00000
35 -6.5848 1.00000
36 -6.5800 1.00000
37 -6.4513 1.00000
38 -6.4463 1.00000
39 -6.4443 1.00000
40 -6.4407 1.00000
41 -6.4396 1.00000
42 -6.4314 1.00000
43 -6.3968 1.00000
44 -6.3946 1.00000
45 -6.3889 1.00000
46 -6.3585 1.00000
47 -6.3321 1.00000
48 -6.1578 1.00000
49 -6.1505 1.00000
50 -6.1465 1.00000
51 -6.1450 1.00000
52 -6.1413 1.00000
53 -6.1369 1.00000
54 -6.0341 1.00000
55 -6.0219 1.00000
56 -6.0159 1.00000
57 -5.9852 1.00000
58 -5.9422 1.00000
59 -5.9420 1.00000
60 -5.9398 1.00000
61 -5.9382 1.00000
62 -5.9369 1.00000
63 -5.7635 1.00000
64 -5.6719 1.00000
65 -5.6683 1.00000
66 -5.6438 1.00000
67 -5.6396 1.00000
68 -5.6383 1.00000
69 -5.6349 1.00000
70 -5.6332 1.00000
71 -5.6314 1.00000
72 -5.6251 1.00000
73 -5.6031 1.00000
74 -5.5987 1.00000
75 -5.5649 1.00000
76 -5.5048 1.00000
77 -5.5034 1.00000
78 -5.5008 1.00000
79 -5.4986 1.00000
80 -5.4948 1.00000
81 -5.4934 1.00000
82 -5.3773 1.00000
83 -5.3731 1.00000
84 -5.3542 1.00000
85 -5.1716 1.00000
86 -5.1521 1.00000
87 -5.1459 1.00000
88 -5.0691 1.00000
89 -5.0263 1.00000
90 -5.0215 1.00000
91 -5.0189 1.00000
92 -5.0174 1.00000
93 -5.0128 1.00000
94 -5.0038 1.00000
95 -4.9947 1.00000
96 -4.9923 1.00000
97 -4.9875 1.00000
98 -4.9850 1.00000
99 -4.8815 1.00000
100 -4.8739 1.00000
101 -4.8714 1.00000
102 -4.8034 1.00000
103 -4.7567 1.00000
104 -4.6879 1.00000
105 -4.6822 1.00000
106 -4.6797 1.00000
107 -4.6742 1.00000
108 -4.6676 1.00000
109 -4.6573 1.00000
110 -4.6288 1.00000
111 -4.5305 1.00000
112 -4.5286 1.00000
113 -4.5102 1.00000
114 -4.4021 1.00000
115 -4.3991 1.00000
116 -4.3809 1.00000
117 -4.3215 1.00000
118 -4.3033 1.00000
119 -4.3003 1.00000
120 -4.2975 1.00000
121 -4.2943 1.00000
122 -4.2915 1.00000
123 -4.2881 1.00000
124 -4.2855 1.00000
125 -4.2795 1.00000
126 -4.2750 1.00000
127 -4.2712 1.00000
128 -4.2689 1.00000
129 -4.2057 1.00000
130 -4.0218 1.00000
131 -4.0016 1.00000
132 -3.9951 1.00000
133 -3.9701 1.00000
134 -3.9686 1.00000
135 -3.9618 1.00000
136 -3.9572 1.00000
137 -3.9516 1.00000
138 -3.9318 1.00000
139 -3.9095 1.00000
140 -3.9015 1.00000
141 -3.8310 1.00000
142 -3.8272 1.00000
143 -3.8188 1.00000
144 -3.8145 1.00000
145 -3.8083 1.00000
146 -3.8052 1.00000
147 -3.7335 1.00000
148 -3.7291 1.00000
149 -3.7260 1.00000
150 -3.7231 1.00000
151 -3.7163 1.00000
152 -3.7153 1.00000
153 -3.7115 1.00000
154 -3.6995 1.00000
155 -3.6827 1.00000
156 -3.6542 1.00000
157 -3.6469 1.00000
158 -3.6415 1.00000
159 -3.6405 1.00000
160 -3.6282 1.00000
161 -3.6221 1.00000
162 -3.5865 1.00000
163 -3.5764 1.00000
164 -3.5688 1.00000
165 -3.5079 1.00000
166 -3.5024 1.00000
167 -3.4667 1.00000
168 -3.4437 1.00000
169 -3.4418 1.00000
170 -3.4369 1.00000
171 -3.4336 1.00000
172 -3.4284 1.00000
173 -3.4240 1.00000
174 -3.4218 1.00000
175 -3.4169 1.00000
176 -3.4090 1.00000
177 -3.3996 1.00000
178 -3.3899 1.00000
179 -3.3844 1.00000
180 -3.3656 1.00000
181 -3.3442 1.00000
182 -3.3414 1.00000
183 -3.3351 1.00000
184 -3.2877 1.00000
185 -3.2820 1.00000
186 -3.2704 1.00000
187 -3.2520 1.00000
188 -3.2493 1.00000
189 -3.2340 1.00000
190 -3.2024 1.00000
191 -3.1808 1.00000
192 -3.1275 1.00000
193 -3.1082 1.00000
194 -3.1036 1.00000
195 -3.0980 1.00000
196 -3.0870 1.00000
197 -2.9985 1.00000
198 -2.9938 1.00000
199 -2.9900 1.00000
200 -2.9847 1.00000
201 -2.9769 1.00000
202 -2.9576 1.00000
203 -2.9363 1.00000
204 -2.9168 1.00000
205 -2.9087 1.00000
206 -2.8862 1.00000
207 -2.8345 1.00000
208 -2.8077 1.00000
209 -2.8032 1.00000
210 -2.7122 1.00000
211 -2.6911 1.00000
212 -2.6876 1.00000
213 -2.4435 1.00000
214 -2.4356 1.00000
215 -2.4219 1.00000
216 -2.3646 1.00000
217 -2.3567 1.00000
218 -2.3545 1.00000
219 -2.3484 1.00000
220 -2.3432 1.00000
221 -2.3386 1.00000
222 -2.3190 1.00000
223 -2.3115 1.00000
224 -2.3033 1.00000
225 -2.2999 1.00000
226 -2.2629 1.00000
227 -2.2433 1.00000
228 -2.2362 1.00000
229 -2.2256 1.00000
230 -2.2109 1.00000
231 -2.2053 1.00000
232 -2.1977 1.00000
233 -2.1915 1.00000
234 -2.1868 1.00000
235 -2.1784 1.00000
236 -2.1728 1.00000
237 -2.1635 1.00000
238 -2.1587 1.00000
239 -2.0856 1.00000
240 -2.0764 1.00000
241 -2.0710 1.00000
242 -2.0642 1.00000
243 -2.0588 1.00000
244 -2.0560 1.00000
245 -2.0375 1.00000
246 -2.0299 1.00000
247 -1.9745 1.00000
248 -1.9368 1.00000
249 -1.9309 1.00000
250 -1.9251 1.00000
251 -1.9198 1.00000
252 -1.9178 1.00000
253 -1.9057 1.00000
254 -1.9005 1.00000
255 -1.8823 1.00000
256 -1.8705 1.00000
257 -1.8669 1.00000
258 -1.8514 1.00000
259 -1.8321 1.00000
260 -1.8294 1.00000
261 -1.8221 1.00000
262 -1.6048 1.00000
263 -1.5920 1.00000
264 -1.5681 1.00000
265 -1.4870 1.00000
266 -1.4819 1.00000
267 -1.4780 1.00000
268 -1.4341 1.00000
269 -1.4270 1.00000
270 -1.4211 1.00000
271 -1.4187 1.00000
272 -1.4157 1.00000
273 -1.3926 1.00000
274 -1.3229 1.00000
275 -1.3194 1.00000
276 -1.3025 1.00000
277 -1.2184 1.00000
278 -1.2096 1.00000
279 -1.2049 1.00000
280 -1.2007 1.00000
281 -1.1959 1.00000
282 -1.1919 1.00000
283 -1.1833 1.00000
284 -1.1775 1.00000
285 -1.1555 1.00000
286 -1.0939 1.00000
287 -1.0712 1.00000
288 -1.0636 1.00000
289 -1.0499 1.00000
290 -1.0482 1.00000
291 -1.0432 1.00000
292 -1.0390 1.00000
293 -1.0348 1.00000
294 -1.0333 1.00000
295 -1.0299 1.00000
296 -1.0260 1.00000
297 -1.0021 1.00000
298 -0.9943 1.00000
299 -0.9924 1.00000
300 -0.9873 1.00000
301 -0.9415 1.00000
302 -0.9317 1.00000
303 -0.9039 1.00000
304 -0.8313 1.00000
305 -0.7596 1.00000
306 -0.7521 1.00000
307 -0.7424 1.00000
308 -0.7357 1.00000
309 -0.7329 1.00000
310 -0.6882 1.00000
311 -0.6377 1.00000
312 -0.6325 1.00000
313 -0.6235 1.00000
314 -0.5657 1.00000
315 -0.5557 1.00000
316 -0.5532 1.00000
317 -0.5501 1.00000
318 -0.5451 1.00000
319 -0.5260 1.00000
320 -0.5205 1.00000
321 -0.5160 1.00000
322 -0.4976 1.00000
323 -0.4601 1.00000
324 -0.4538 1.00000
325 -0.4493 1.00000
326 -0.4460 1.00000
327 -0.4382 1.00000
328 -0.4295 1.00000
329 -0.4160 1.00000
330 -0.4082 1.00000
331 -0.3991 1.00000
332 -0.3935 1.00000
333 -0.3908 1.00001
334 -0.3892 1.00001
335 -0.3859 1.00001
336 -0.3797 1.00002
337 -0.3765 1.00003
338 -0.3735 1.00005
339 -0.3718 1.00006
340 -0.3505 1.00054
341 -0.3422 1.00117
342 -0.3393 1.00152
343 -0.2285 0.68401
344 -0.1125 -0.00576
345 -0.1056 -0.00348
346 -0.1029 -0.00283
347 -0.0962 -0.00162
348 -0.0930 -0.00123
349 -0.0748 -0.00021
350 -0.0520 -0.00002
351 -0.0505 -0.00001
352 -0.0155 -0.00000
353 0.2202 -0.00000
354 0.2229 -0.00000
355 0.2376 -0.00000
356 0.2415 -0.00000
357 0.2431 -0.00000
358 0.2487 -0.00000
359 0.4486 -0.00000
360 0.4573 -0.00000
361 0.4653 -0.00000
362 0.4701 -0.00000
363 0.4735 -0.00000
364 0.4745 -0.00000
365 0.5723 -0.00000
366 0.5920 -0.00000
367 0.6579 -0.00000
368 0.9804 -0.00000
369 0.9965 -0.00000
370 1.1008 -0.00000
371 1.4452 0.00000
372 1.4905 0.00000
373 1.5065 0.00000
374 1.5156 0.00000
375 1.5199 0.00000
376 1.6079 0.00000
377 1.6772 0.00000
378 2.4968 0.00000
379 2.5443 0.00000
380 2.5881 0.00000
381 2.6701 0.00000
382 2.6956 0.00000
383 2.8271 0.00000
384 3.0739 0.00000
385 3.0774 0.00000
386 3.0791 0.00000
387 3.5457 0.00000
388 3.5497 0.00000
389 3.5579 0.00000
390 3.7615 0.00000
391 3.7717 0.00000
392 3.7898 0.00000
393 3.8123 0.00000
394 3.8190 0.00000
395 3.9553 0.00000
396 4.0095 0.00000
397 4.0195 0.00000
398 4.0292 0.00000
399 4.4198 0.00000
400 4.4282 0.00000
401 4.4398 0.00000
402 4.6152 0.00000
403 4.6857 0.00000
404 4.7224 0.00000
405 4.7344 0.00000
406 4.8303 0.00000
407 4.9782 0.00000
408 5.2187 0.00000
409 5.3227 0.00000
410 5.3676 0.00000
411 5.5049 0.00000
412 5.5241 0.00000
413 5.7040 0.00000
414 5.7389 0.00000
415 5.7943 0.00000
416 5.8173 0.00000
417 5.8583 0.00000
418 5.8938 0.00000
419 5.9383 0.00000
420 5.9830 0.00000
421 6.0085 0.00000
422 6.0587 0.00000
423 6.0872 0.00000
424 6.1688 0.00000
425 6.1915 0.00000
426 6.2742 0.00000
427 6.3267 0.00000
428 6.3914 0.00000
429 6.4247 0.00000
430 6.4319 0.00000
431 6.4630 0.00000
432 6.5257 0.00000
433 6.5716 0.00000
434 6.5912 0.00000
435 6.6169 0.00000
436 6.6219 0.00000
437 6.6699 0.00000
438 6.7470 0.00000
439 6.8593 0.00000
440 6.9654 0.00000
441 6.9817 0.00000
442 7.0498 0.00000
443 7.2358 0.00000
444 7.2832 0.00000
445 7.3315 0.00000
446 7.3974 0.00000
447 7.4335 0.00000
448 7.5534 0.00000
Fermi energy: -0.2173510604
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1633 1.00000
2 -22.2843 1.00000
3 -21.4707 1.00000
4 -20.6418 1.00000
5 -10.3531 1.00000
6 -9.9639 1.00000
7 -9.8378 1.00000
8 -9.5565 1.00000
9 -8.4705 1.00000
10 -8.0089 1.00000
11 -8.0029 1.00000
12 -7.9999 1.00000
13 -7.9989 1.00000
14 -7.9934 1.00000
15 -7.9927 1.00000
16 -7.4174 1.00000
17 -7.3226 1.00000
18 -7.3003 1.00000
19 -7.0873 1.00000
20 -7.0683 1.00000
21 -7.0642 1.00000
22 -6.9842 1.00000
23 -6.9271 1.00000
24 -6.9228 1.00000
25 -6.9218 1.00000
26 -6.9015 1.00000
27 -6.8996 1.00000
28 -6.8987 1.00000
29 -6.8964 1.00000
30 -6.8954 1.00000
31 -6.7487 1.00000
32 -6.4660 1.00000
33 -6.4607 1.00000
34 -6.4568 1.00000
35 -6.3642 1.00000
36 -6.3333 1.00000
37 -6.1705 1.00000
38 -6.1602 1.00000
39 -6.1588 1.00000
40 -6.1587 1.00000
41 -6.1560 1.00000
42 -6.1546 1.00000
43 -6.1542 1.00000
44 -6.1532 1.00000
45 -6.1498 1.00000
46 -6.1474 1.00000
47 -6.1455 1.00000
48 -6.1448 1.00000
49 -6.1427 1.00000
50 -6.1408 1.00000
51 -6.1376 1.00000
52 -6.0547 1.00000
53 -6.0489 1.00000
54 -6.0481 1.00000
55 -6.0168 1.00000
56 -6.0019 1.00000
57 -5.9936 1.00000
58 -5.9897 1.00000
59 -5.9882 1.00000
60 -5.9855 1.00000
61 -5.8632 1.00000
62 -5.7985 1.00000
63 -5.7947 1.00000
64 -5.7924 1.00000
65 -5.7884 1.00000
66 -5.7813 1.00000
67 -5.7150 1.00000
68 -5.6763 1.00000
69 -5.6711 1.00000
70 -5.6701 1.00000
71 -5.6663 1.00000
72 -5.6658 1.00000
73 -5.6301 1.00000
74 -5.3274 1.00000
75 -5.3196 1.00000
76 -5.3159 1.00000
77 -5.3141 1.00000
78 -5.3127 1.00000
79 -5.3107 1.00000
80 -5.2415 1.00000
81 -5.2183 1.00000
82 -5.2134 1.00000
83 -5.1696 1.00000
84 -5.1585 1.00000
85 -5.1560 1.00000
86 -5.1545 1.00000
87 -5.1530 1.00000
88 -5.1348 1.00000
89 -5.1202 1.00000
90 -5.1177 1.00000
91 -5.1162 1.00000
92 -5.1128 1.00000
93 -5.1080 1.00000
94 -5.1049 1.00000
95 -4.8615 1.00000
96 -4.7167 1.00000
97 -4.7044 1.00000
98 -4.7011 1.00000
99 -4.6950 1.00000
100 -4.6917 1.00000
101 -4.6775 1.00000
102 -4.6571 1.00000
103 -4.6562 1.00000
104 -4.6538 1.00000
105 -4.6501 1.00000
106 -4.6466 1.00000
107 -4.6447 1.00000
108 -4.6427 1.00000
109 -4.6391 1.00000
110 -4.6382 1.00000
111 -4.6349 1.00000
112 -4.6269 1.00000
113 -4.5911 1.00000
114 -4.5162 1.00000
115 -4.5129 1.00000
116 -4.5093 1.00000
117 -4.5065 1.00000
118 -4.5043 1.00000
119 -4.4502 1.00000
120 -4.2944 1.00000
121 -4.2313 1.00000
122 -4.2257 1.00000
123 -4.2232 1.00000
124 -4.2162 1.00000
125 -4.2132 1.00000
126 -4.2098 1.00000
127 -4.2074 1.00000
128 -4.2047 1.00000
129 -4.1564 1.00000
130 -4.1289 1.00000
131 -4.1238 1.00000
132 -4.1095 1.00000
133 -4.0738 1.00000
134 -4.0665 1.00000
135 -4.0595 1.00000
136 -4.0580 1.00000
137 -4.0538 1.00000
138 -4.0523 1.00000
139 -4.0244 1.00000
140 -3.9191 1.00000
141 -3.9113 1.00000
142 -3.9064 1.00000
143 -3.9048 1.00000
144 -3.9024 1.00000
145 -3.8979 1.00000
146 -3.8927 1.00000
147 -3.8917 1.00000
148 -3.8772 1.00000
149 -3.7871 1.00000
150 -3.7854 1.00000
151 -3.6809 1.00000
152 -3.6768 1.00000
153 -3.6744 1.00000
154 -3.6721 1.00000
155 -3.6672 1.00000
156 -3.6519 1.00000
157 -3.6022 1.00000
158 -3.5949 1.00000
159 -3.5913 1.00000
160 -3.4602 1.00000
161 -3.4300 1.00000
162 -3.4270 1.00000
163 -3.4244 1.00000
164 -3.4242 1.00000
165 -3.4160 1.00000
166 -3.4133 1.00000
167 -3.3507 1.00000
168 -3.3327 1.00000
169 -3.3245 1.00000
170 -3.3231 1.00000
171 -3.3151 1.00000
172 -3.3085 1.00000
173 -3.3035 1.00000
174 -3.3029 1.00000
175 -3.2571 1.00000
176 -3.2562 1.00000
177 -3.2420 1.00000
178 -3.2382 1.00000
179 -3.2376 1.00000
180 -3.2329 1.00000
181 -3.2297 1.00000
182 -3.2285 1.00000
183 -3.2280 1.00000
184 -3.2265 1.00000
185 -3.2251 1.00000
186 -3.2238 1.00000
187 -3.2210 1.00000
188 -3.2204 1.00000
189 -3.2164 1.00000
190 -3.2134 1.00000
191 -3.2118 1.00000
192 -3.2100 1.00000
193 -3.2068 1.00000
194 -3.1892 1.00000
195 -3.0963 1.00000
196 -3.0932 1.00000
197 -3.0858 1.00000
198 -3.0847 1.00000
199 -3.0812 1.00000
200 -3.0784 1.00000
201 -3.0354 1.00000
202 -3.0344 1.00000
203 -3.0246 1.00000
204 -3.0175 1.00000
205 -3.0114 1.00000
206 -2.9915 1.00000
207 -2.9733 1.00000
208 -2.9451 1.00000
209 -2.9362 1.00000
210 -2.9338 1.00000
211 -2.9179 1.00000
212 -2.9065 1.00000
213 -2.9033 1.00000
214 -2.9004 1.00000
215 -2.8892 1.00000
216 -2.8662 1.00000
217 -2.8231 1.00000
218 -2.5321 1.00000
219 -2.5274 1.00000
220 -2.5220 1.00000
221 -2.5219 1.00000
222 -2.5176 1.00000
223 -2.5107 1.00000
224 -2.4480 1.00000
225 -2.4471 1.00000
226 -2.4437 1.00000
227 -2.4433 1.00000
228 -2.4427 1.00000
229 -2.4397 1.00000
230 -2.3997 1.00000
231 -2.3964 1.00000
232 -2.3912 1.00000
233 -2.3490 1.00000
234 -2.3381 1.00000
235 -2.3117 1.00000
236 -2.2631 1.00000
237 -2.2574 1.00000
238 -2.2521 1.00000
239 -2.2447 1.00000
240 -2.2437 1.00000
241 -2.2420 1.00000
242 -2.2281 1.00000
243 -2.1601 1.00000
244 -2.1559 1.00000
245 -2.1528 1.00000
246 -2.1500 1.00000
247 -2.1245 1.00000
248 -2.0544 1.00000
249 -1.8797 1.00000
250 -1.8742 1.00000
251 -1.8706 1.00000
252 -1.8498 1.00000
253 -1.8487 1.00000
254 -1.8471 1.00000
255 -1.8174 1.00000
256 -1.8019 1.00000
257 -1.7970 1.00000
258 -1.7841 1.00000
259 -1.7717 1.00000
260 -1.7681 1.00000
261 -1.7665 1.00000
262 -1.7641 1.00000
263 -1.7443 1.00000
264 -1.7402 1.00000
265 -1.7379 1.00000
266 -1.7361 1.00000
267 -1.7326 1.00000
268 -1.7300 1.00000
269 -1.5794 1.00000
270 -1.5741 1.00000
271 -1.5727 1.00000
272 -1.5588 1.00000
273 -1.5449 1.00000
274 -1.5431 1.00000
275 -1.5130 1.00000
276 -1.5073 1.00000
277 -1.4988 1.00000
278 -1.4950 1.00000
279 -1.4896 1.00000
280 -1.4677 1.00000
281 -1.4487 1.00000
282 -1.4454 1.00000
283 -1.4394 1.00000
284 -1.4359 1.00000
285 -1.4303 1.00000
286 -1.4176 1.00000
287 -1.4093 1.00000
288 -1.2928 1.00000
289 -1.2919 1.00000
290 -1.2783 1.00000
291 -1.2759 1.00000
292 -1.2721 1.00000
293 -1.2707 1.00000
294 -1.2614 1.00000
295 -1.1828 1.00000
296 -1.1791 1.00000
297 -1.1673 1.00000
298 -0.9863 1.00000
299 -0.9805 1.00000
300 -0.9562 1.00000
301 -0.7891 1.00000
302 -0.7811 1.00000
303 -0.7604 1.00000
304 -0.7560 1.00000
305 -0.7537 1.00000
306 -0.7507 1.00000
307 -0.7011 1.00000
308 -0.6980 1.00000
309 -0.6721 1.00000
310 -0.5627 1.00000
311 -0.5572 1.00000
312 -0.5532 1.00000
313 -0.5464 1.00000
314 -0.5449 1.00000
315 -0.4793 1.00000
316 -0.4466 1.00000
317 -0.4357 1.00000
318 -0.3792 1.00002
319 -0.3563 1.00030
320 -0.3545 1.00037
321 -0.3471 1.00075
322 -0.2494 0.93722
323 -0.2386 0.82630
324 -0.1960 0.17260
325 -0.1924 0.13038
326 -0.1786 0.01667
327 -0.1774 0.01023
328 -0.1764 0.00508
329 -0.1748 -0.00209
330 -0.1736 -0.00687
331 -0.1703 -0.01774
332 -0.1679 -0.02405
333 -0.1670 -0.02577
334 -0.1647 -0.02983
335 -0.1448 -0.02980
336 -0.1291 -0.01583
337 -0.1265 -0.01376
338 -0.1237 -0.01177
339 0.0255 -0.00000
340 0.0350 -0.00000
341 0.0423 -0.00000
342 0.0486 -0.00000
343 0.0531 -0.00000
344 0.0570 -0.00000
345 0.0597 -0.00000
346 0.0603 -0.00000
347 0.0753 -0.00000
348 0.0768 -0.00000
349 0.0813 -0.00000
350 0.0843 -0.00000
351 0.0869 -0.00000
352 0.0897 -0.00000
353 0.2215 -0.00000
354 0.3490 -0.00000
355 0.3531 -0.00000
356 0.3642 -0.00000
357 0.3870 -0.00000
358 0.3873 -0.00000
359 0.3905 -0.00000
360 0.4819 -0.00000
361 0.7212 -0.00000
362 0.7254 -0.00000
363 0.7753 -0.00000
364 1.5163 0.00000
365 1.8367 0.00000
366 1.8394 0.00000
367 1.8412 0.00000
368 1.8433 0.00000
369 1.8448 0.00000
370 1.8450 0.00000
371 2.1108 0.00000
372 2.1169 0.00000
373 2.1505 0.00000
374 2.1543 0.00000
375 2.1672 0.00000
376 2.1750 0.00000
377 2.1817 0.00000
378 2.1921 0.00000
379 2.3242 0.00000
380 2.3642 0.00000
381 2.3682 0.00000
382 2.3783 0.00000
383 2.3841 0.00000
384 2.3908 0.00000
385 2.4251 0.00000
386 2.5131 0.00000
387 2.5202 0.00000
388 2.5519 0.00000
389 2.8497 0.00000
390 2.8562 0.00000
391 2.8633 0.00000
392 3.4599 0.00000
393 3.4826 0.00000
394 3.4867 0.00000
395 3.4949 0.00000
396 3.5113 0.00000
397 3.5928 0.00000
398 4.1504 0.00000
399 4.2700 0.00000
400 4.3536 0.00000
401 4.4540 0.00000
402 4.4783 0.00000
403 4.5443 0.00000
404 4.7205 0.00000
405 5.0546 0.00000
406 5.2435 0.00000
407 5.2999 0.00000
408 5.3182 0.00000
409 5.3237 0.00000
410 5.3619 0.00000
411 5.3699 0.00000
412 5.4003 0.00000
413 5.4955 0.00000
414 5.5388 0.00000
415 5.6942 0.00000
416 5.7762 0.00000
417 5.8491 0.00000
418 5.8644 0.00000
419 5.8821 0.00000
420 5.9133 0.00000
421 5.9875 0.00000
422 6.0375 0.00000
423 6.1130 0.00000
424 6.2592 0.00000
425 6.3187 0.00000
426 6.3810 0.00000
427 6.3976 0.00000
428 6.4312 0.00000
429 6.4460 0.00000
430 6.5461 0.00000
431 6.6920 0.00000
432 6.8741 0.00000
433 6.9802 0.00000
434 7.0335 0.00000
435 7.0864 0.00000
436 7.1228 0.00000
437 7.1605 0.00000
438 7.2250 0.00000
439 7.2938 0.00000
440 7.3104 0.00000
441 7.3831 0.00000
442 7.4063 0.00000
443 7.4342 0.00000
444 7.4742 0.00000
445 7.5101 0.00000
446 8.7928 0.00000
447 8.7929 0.00000
448 8.9990 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1632 1.00000
2 -22.2842 1.00000
3 -21.4705 1.00000
4 -20.6417 1.00000
5 -10.3530 1.00000
6 -9.9633 1.00000
7 -9.5959 1.00000
8 -9.5551 1.00000
9 -8.9152 1.00000
10 -8.3087 1.00000
11 -8.3031 1.00000
12 -8.2305 1.00000
13 -7.6032 1.00000
14 -7.4286 1.00000
15 -7.4139 1.00000
16 -7.3648 1.00000
17 -7.2842 1.00000
18 -7.1052 1.00000
19 -7.0898 1.00000
20 -7.0789 1.00000
21 -7.0695 1.00000
22 -7.0565 1.00000
23 -6.9160 1.00000
24 -6.8977 1.00000
25 -6.8445 1.00000
26 -6.8146 1.00000
27 -6.7397 1.00000
28 -6.7356 1.00000
29 -6.6934 1.00000
30 -6.6751 1.00000
31 -6.6701 1.00000
32 -6.5640 1.00000
33 -6.5567 1.00000
34 -6.5258 1.00000
35 -6.4593 1.00000
36 -6.4558 1.00000
37 -6.4364 1.00000
38 -6.3691 1.00000
39 -6.3491 1.00000
40 -6.3381 1.00000
41 -6.3368 1.00000
42 -6.3296 1.00000
43 -6.3131 1.00000
44 -6.3072 1.00000
45 -6.2054 1.00000
46 -6.1969 1.00000
47 -6.1813 1.00000
48 -6.1385 1.00000
49 -6.0941 1.00000
50 -6.0910 1.00000
51 -6.0376 1.00000
52 -6.0299 1.00000
53 -6.0061 1.00000
54 -5.9964 1.00000
55 -5.9753 1.00000
56 -5.9658 1.00000
57 -5.9605 1.00000
58 -5.9400 1.00000
59 -5.9354 1.00000
60 -5.9339 1.00000
61 -5.9259 1.00000
62 -5.9226 1.00000
63 -5.9205 1.00000
64 -5.9190 1.00000
65 -5.8403 1.00000
66 -5.8321 1.00000
67 -5.7897 1.00000
68 -5.7623 1.00000
69 -5.7451 1.00000
70 -5.6924 1.00000
71 -5.6652 1.00000
72 -5.6385 1.00000
73 -5.5845 1.00000
74 -5.5724 1.00000
75 -5.5702 1.00000
76 -5.5329 1.00000
77 -5.5114 1.00000
78 -5.5066 1.00000
79 -5.3790 1.00000
80 -5.3756 1.00000
81 -5.2686 1.00000
82 -5.2595 1.00000
83 -5.2061 1.00000
84 -5.1979 1.00000
85 -5.1693 1.00000
86 -5.1480 1.00000
87 -5.1345 1.00000
88 -5.0556 1.00000
89 -5.0490 1.00000
90 -5.0333 1.00000
91 -5.0268 1.00000
92 -5.0034 1.00000
93 -4.9800 1.00000
94 -4.9672 1.00000
95 -4.9556 1.00000
96 -4.9189 1.00000
97 -4.8736 1.00000
98 -4.8576 1.00000
99 -4.8363 1.00000
100 -4.7985 1.00000
101 -4.7795 1.00000
102 -4.7583 1.00000
103 -4.7508 1.00000
104 -4.7285 1.00000
105 -4.7175 1.00000
106 -4.6919 1.00000
107 -4.6774 1.00000
108 -4.6505 1.00000
109 -4.6036 1.00000
110 -4.5941 1.00000
111 -4.5698 1.00000
112 -4.5507 1.00000
113 -4.5327 1.00000
114 -4.5255 1.00000
115 -4.4840 1.00000
116 -4.4752 1.00000
117 -4.4379 1.00000
118 -4.3525 1.00000
119 -4.3437 1.00000
120 -4.3384 1.00000
121 -4.3079 1.00000
122 -4.3011 1.00000
123 -4.2373 1.00000
124 -4.2286 1.00000
125 -4.2187 1.00000
126 -4.1432 1.00000
127 -4.1372 1.00000
128 -4.1334 1.00000
129 -4.1279 1.00000
130 -4.1030 1.00000
131 -4.0872 1.00000
132 -4.0352 1.00000
133 -4.0306 1.00000
134 -4.0300 1.00000
135 -4.0230 1.00000
136 -4.0124 1.00000
137 -3.9789 1.00000
138 -3.9632 1.00000
139 -3.9507 1.00000
140 -3.9351 1.00000
141 -3.9313 1.00000
142 -3.9059 1.00000
143 -3.9032 1.00000
144 -3.8719 1.00000
145 -3.8448 1.00000
146 -3.8221 1.00000
147 -3.7456 1.00000
148 -3.7373 1.00000
149 -3.7298 1.00000
150 -3.7258 1.00000
151 -3.7165 1.00000
152 -3.7141 1.00000
153 -3.6868 1.00000
154 -3.6512 1.00000
155 -3.6474 1.00000
156 -3.6218 1.00000
157 -3.5962 1.00000
158 -3.5905 1.00000
159 -3.5789 1.00000
160 -3.5718 1.00000
161 -3.5354 1.00000
162 -3.5281 1.00000
163 -3.5215 1.00000
164 -3.5146 1.00000
165 -3.5087 1.00000
166 -3.4994 1.00000
167 -3.4692 1.00000
168 -3.4626 1.00000
169 -3.4559 1.00000
170 -3.4308 1.00000
171 -3.4072 1.00000
172 -3.4018 1.00000
173 -3.3860 1.00000
174 -3.3772 1.00000
175 -3.3678 1.00000
176 -3.3584 1.00000
177 -3.3414 1.00000
178 -3.3363 1.00000
179 -3.3303 1.00000
180 -3.3171 1.00000
181 -3.3093 1.00000
182 -3.2612 1.00000
183 -3.2470 1.00000
184 -3.2293 1.00000
185 -3.2171 1.00000
186 -3.2064 1.00000
187 -3.2020 1.00000
188 -3.1851 1.00000
189 -3.1809 1.00000
190 -3.1685 1.00000
191 -3.1623 1.00000
192 -3.1591 1.00000
193 -3.1538 1.00000
194 -3.1351 1.00000
195 -3.1310 1.00000
196 -3.1189 1.00000
197 -3.1026 1.00000
198 -3.0752 1.00000
199 -3.0540 1.00000
200 -2.9803 1.00000
201 -2.9569 1.00000
202 -2.9447 1.00000
203 -2.9289 1.00000
204 -2.8781 1.00000
205 -2.8715 1.00000
206 -2.8574 1.00000
207 -2.8506 1.00000
208 -2.8404 1.00000
209 -2.8255 1.00000
210 -2.7521 1.00000
211 -2.7367 1.00000
212 -2.7317 1.00000
213 -2.7290 1.00000
214 -2.7229 1.00000
215 -2.5878 1.00000
216 -2.5816 1.00000
217 -2.5686 1.00000
218 -2.5644 1.00000
219 -2.5412 1.00000
220 -2.5323 1.00000
221 -2.4157 1.00000
222 -2.4031 1.00000
223 -2.3985 1.00000
224 -2.3949 1.00000
225 -2.3877 1.00000
226 -2.3846 1.00000
227 -2.3804 1.00000
228 -2.3745 1.00000
229 -2.3688 1.00000
230 -2.3651 1.00000
231 -2.3574 1.00000
232 -2.3225 1.00000
233 -2.3115 1.00000
234 -2.2975 1.00000
235 -2.2869 1.00000
236 -2.2789 1.00000
237 -2.2366 1.00000
238 -2.1991 1.00000
239 -2.1931 1.00000
240 -2.1836 1.00000
241 -2.1733 1.00000
242 -2.1405 1.00000
243 -2.1212 1.00000
244 -2.1038 1.00000
245 -2.0559 1.00000
246 -2.0133 1.00000
247 -1.9848 1.00000
248 -1.9796 1.00000
249 -1.9541 1.00000
250 -1.9360 1.00000
251 -1.9170 1.00000
252 -1.9155 1.00000
253 -1.8343 1.00000
254 -1.8241 1.00000
255 -1.8067 1.00000
256 -1.7936 1.00000
257 -1.7387 1.00000
258 -1.7297 1.00000
259 -1.6537 1.00000
260 -1.6227 1.00000
261 -1.6171 1.00000
262 -1.6084 1.00000
263 -1.6012 1.00000
264 -1.5881 1.00000
265 -1.5821 1.00000
266 -1.5445 1.00000
267 -1.5368 1.00000
268 -1.4512 1.00000
269 -1.4405 1.00000
270 -1.4185 1.00000
271 -1.4168 1.00000
272 -1.4097 1.00000
273 -1.3903 1.00000
274 -1.3635 1.00000
275 -1.3588 1.00000
276 -1.3350 1.00000
277 -1.3319 1.00000
278 -1.3242 1.00000
279 -1.3198 1.00000
280 -1.3156 1.00000
281 -1.2941 1.00000
282 -1.2771 1.00000
283 -1.2717 1.00000
284 -1.2500 1.00000
285 -1.2250 1.00000
286 -1.2193 1.00000
287 -1.2037 1.00000
288 -1.1729 1.00000
289 -1.1560 1.00000
290 -1.1234 1.00000
291 -1.1196 1.00000
292 -1.0763 1.00000
293 -1.0634 1.00000
294 -1.0612 1.00000
295 -1.0579 1.00000
296 -1.0422 1.00000
297 -1.0101 1.00000
298 -0.9053 1.00000
299 -0.8925 1.00000
300 -0.8689 1.00000
301 -0.8515 1.00000
302 -0.8399 1.00000
303 -0.8356 1.00000
304 -0.8154 1.00000
305 -0.7914 1.00000
306 -0.7732 1.00000
307 -0.7334 1.00000
308 -0.7212 1.00000
309 -0.7058 1.00000
310 -0.6651 1.00000
311 -0.6538 1.00000
312 -0.6517 1.00000
313 -0.6324 1.00000
314 -0.6021 1.00000
315 -0.5869 1.00000
316 -0.5846 1.00000
317 -0.5377 1.00000
318 -0.5323 1.00000
319 -0.5242 1.00000
320 -0.5150 1.00000
321 -0.4753 1.00000
322 -0.4681 1.00000
323 -0.4357 1.00000
324 -0.4248 1.00000
325 -0.4082 1.00000
326 -0.4037 1.00000
327 -0.3972 1.00000
328 -0.3916 1.00000
329 -0.3849 1.00001
330 -0.3572 1.00028
331 -0.3536 1.00040
332 -0.3413 1.00127
333 -0.3395 1.00148
334 -0.3260 1.00440
335 -0.3224 1.00569
336 -0.2748 1.03450
337 -0.2375 0.81196
338 -0.2139 0.44112
339 -0.2060 0.31334
340 -0.1921 0.12755
341 -0.1540 -0.03519
342 -0.1485 -0.03259
343 -0.1419 -0.02728
344 -0.1405 -0.02602
345 -0.1326 -0.01881
346 -0.1287 -0.01552
347 -0.1070 -0.00386
348 -0.1058 -0.00353
349 0.0150 -0.00000
350 0.0481 -0.00000
351 0.0493 -0.00000
352 0.0881 -0.00000
353 0.0972 -0.00000
354 0.1143 -0.00000
355 0.1250 -0.00000
356 0.1282 -0.00000
357 0.3198 -0.00000
358 0.4348 -0.00000
359 0.4517 -0.00000
360 0.4531 -0.00000
361 0.5571 -0.00000
362 0.6037 -0.00000
363 0.6301 -0.00000
364 0.6377 -0.00000
365 0.7294 -0.00000
366 1.2609 0.00000
367 1.3817 0.00000
368 1.3897 0.00000
369 1.4361 0.00000
370 1.5385 0.00000
371 1.5736 0.00000
372 1.6709 0.00000
373 1.7171 0.00000
374 1.7572 0.00000
375 1.7598 0.00000
376 1.8588 0.00000
377 1.9757 0.00000
378 2.0813 0.00000
379 2.0935 0.00000
380 2.2629 0.00000
381 2.2748 0.00000
382 2.7342 0.00000
383 2.7592 0.00000
384 2.7774 0.00000
385 2.8055 0.00000
386 2.9519 0.00000
387 3.0828 0.00000
388 3.3021 0.00000
389 3.3039 0.00000
390 3.3382 0.00000
391 3.3621 0.00000
392 3.7644 0.00000
393 3.8020 0.00000
394 3.8805 0.00000
395 3.9543 0.00000
396 4.0288 0.00000
397 4.0800 0.00000
398 4.1070 0.00000
399 4.2296 0.00000
400 4.2488 0.00000
401 4.6032 0.00000
402 4.9183 0.00000
403 5.0328 0.00000
404 5.0392 0.00000
405 5.0934 0.00000
406 5.2059 0.00000
407 5.2526 0.00000
408 5.3338 0.00000
409 5.3728 0.00000
410 5.4097 0.00000
411 5.4503 0.00000
412 5.5163 0.00000
413 5.6058 0.00000
414 5.6899 0.00000
415 5.7385 0.00000
416 5.7608 0.00000
417 5.8765 0.00000
418 5.8969 0.00000
419 5.9305 0.00000
420 5.9610 0.00000
421 5.9723 0.00000
422 5.9771 0.00000
423 5.9895 0.00000
424 6.0361 0.00000
425 6.0659 0.00000
426 6.1117 0.00000
427 6.1781 0.00000
428 6.2466 0.00000
429 6.3638 0.00000
430 6.4582 0.00000
431 6.5021 0.00000
432 6.5309 0.00000
433 6.6354 0.00000
434 6.6925 0.00000
435 6.7269 0.00000
436 6.7502 0.00000
437 6.7776 0.00000
438 6.7998 0.00000
439 6.8158 0.00000
440 6.8676 0.00000
441 6.8906 0.00000
442 6.9354 0.00000
443 6.9927 0.00000
444 7.2136 0.00000
445 7.3331 0.00000
446 7.5195 0.00000
447 8.0939 0.00000
448 8.5134 0.00000
k-point 3 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1632 1.00000
2 -22.2842 1.00000
3 -21.4705 1.00000
4 -20.6417 1.00000
5 -10.3530 1.00000
6 -9.9632 1.00000
7 -9.5954 1.00000
8 -9.5555 1.00000
9 -8.9154 1.00000
10 -8.3086 1.00000
11 -8.3027 1.00000
12 -8.2305 1.00000
13 -7.6016 1.00000
14 -7.4299 1.00000
15 -7.4130 1.00000
16 -7.3674 1.00000
17 -7.2872 1.00000
18 -7.1059 1.00000
19 -7.0906 1.00000
20 -7.0796 1.00000
21 -7.0676 1.00000
22 -7.0557 1.00000
23 -6.9118 1.00000
24 -6.8972 1.00000
25 -6.8449 1.00000
26 -6.8141 1.00000
27 -6.7401 1.00000
28 -6.7354 1.00000
29 -6.6928 1.00000
30 -6.6747 1.00000
31 -6.6697 1.00000
32 -6.5646 1.00000
33 -6.5577 1.00000
34 -6.5282 1.00000
35 -6.4599 1.00000
36 -6.4549 1.00000
37 -6.4399 1.00000
38 -6.3686 1.00000
39 -6.3501 1.00000
40 -6.3380 1.00000
41 -6.3371 1.00000
42 -6.3291 1.00000
43 -6.3139 1.00000
44 -6.3071 1.00000
45 -6.2073 1.00000
46 -6.1963 1.00000
47 -6.1823 1.00000
48 -6.1376 1.00000
49 -6.0911 1.00000
50 -6.0878 1.00000
51 -6.0370 1.00000
52 -6.0282 1.00000
53 -6.0051 1.00000
54 -5.9962 1.00000
55 -5.9754 1.00000
56 -5.9658 1.00000
57 -5.9597 1.00000
58 -5.9425 1.00000
59 -5.9347 1.00000
60 -5.9328 1.00000
61 -5.9265 1.00000
62 -5.9215 1.00000
63 -5.9185 1.00000
64 -5.9146 1.00000
65 -5.8414 1.00000
66 -5.8303 1.00000
67 -5.7976 1.00000
68 -5.7627 1.00000
69 -5.7469 1.00000
70 -5.6928 1.00000
71 -5.6640 1.00000
72 -5.6378 1.00000
73 -5.5839 1.00000
74 -5.5714 1.00000
75 -5.5694 1.00000
76 -5.5302 1.00000
77 -5.5130 1.00000
78 -5.5080 1.00000
79 -5.3802 1.00000
80 -5.3758 1.00000
81 -5.2665 1.00000
82 -5.2613 1.00000
83 -5.2018 1.00000
84 -5.1975 1.00000
85 -5.1657 1.00000
86 -5.1479 1.00000
87 -5.1423 1.00000
88 -5.0573 1.00000
89 -5.0492 1.00000
90 -5.0347 1.00000
91 -5.0268 1.00000
92 -4.9919 1.00000
93 -4.9811 1.00000
94 -4.9582 1.00000
95 -4.9547 1.00000
96 -4.9414 1.00000
97 -4.8646 1.00000
98 -4.8566 1.00000
99 -4.8307 1.00000
100 -4.7998 1.00000
101 -4.7897 1.00000
102 -4.7601 1.00000
103 -4.7482 1.00000
104 -4.7256 1.00000
105 -4.7201 1.00000
106 -4.7008 1.00000
107 -4.6777 1.00000
108 -4.6368 1.00000
109 -4.6013 1.00000
110 -4.5961 1.00000
111 -4.5715 1.00000
112 -4.5631 1.00000
113 -4.5350 1.00000
114 -4.5227 1.00000
115 -4.4847 1.00000
116 -4.4755 1.00000
117 -4.4373 1.00000
118 -4.3511 1.00000
119 -4.3436 1.00000
120 -4.3375 1.00000
121 -4.3104 1.00000
122 -4.2980 1.00000
123 -4.2527 1.00000
124 -4.2278 1.00000
125 -4.2046 1.00000
126 -4.1437 1.00000
127 -4.1375 1.00000
128 -4.1320 1.00000
129 -4.1139 1.00000
130 -4.1019 1.00000
131 -4.0924 1.00000
132 -4.0360 1.00000
133 -4.0309 1.00000
134 -4.0296 1.00000
135 -4.0246 1.00000
136 -4.0096 1.00000
137 -3.9743 1.00000
138 -3.9640 1.00000
139 -3.9507 1.00000
140 -3.9404 1.00000
141 -3.9264 1.00000
142 -3.9082 1.00000
143 -3.8992 1.00000
144 -3.8629 1.00000
145 -3.8425 1.00000
146 -3.8326 1.00000
147 -3.7437 1.00000
148 -3.7380 1.00000
149 -3.7282 1.00000
150 -3.7254 1.00000
151 -3.7168 1.00000
152 -3.7145 1.00000
153 -3.6849 1.00000
154 -3.6486 1.00000
155 -3.6474 1.00000
156 -3.6228 1.00000
157 -3.5978 1.00000
158 -3.5925 1.00000
159 -3.5802 1.00000
160 -3.5716 1.00000
161 -3.5393 1.00000
162 -3.5302 1.00000
163 -3.5232 1.00000
164 -3.5156 1.00000
165 -3.5095 1.00000
166 -3.4999 1.00000
167 -3.4772 1.00000
168 -3.4721 1.00000
169 -3.4570 1.00000
170 -3.4268 1.00000
171 -3.4075 1.00000
172 -3.4031 1.00000
173 -3.3853 1.00000
174 -3.3721 1.00000
175 -3.3684 1.00000
176 -3.3612 1.00000
177 -3.3453 1.00000
178 -3.3420 1.00000
179 -3.3319 1.00000
180 -3.3188 1.00000
181 -3.3109 1.00000
182 -3.2599 1.00000
183 -3.2480 1.00000
184 -3.2297 1.00000
185 -3.2142 1.00000
186 -3.2096 1.00000
187 -3.2026 1.00000
188 -3.1855 1.00000
189 -3.1806 1.00000
190 -3.1640 1.00000
191 -3.1589 1.00000
192 -3.1549 1.00000
193 -3.1483 1.00000
194 -3.1352 1.00000
195 -3.1314 1.00000
196 -3.1180 1.00000
197 -3.1072 1.00000
198 -3.0735 1.00000
199 -3.0536 1.00000
200 -2.9740 1.00000
201 -2.9563 1.00000
202 -2.9490 1.00000
203 -2.9333 1.00000
204 -2.8814 1.00000
205 -2.8701 1.00000
206 -2.8643 1.00000
207 -2.8464 1.00000
208 -2.8421 1.00000
209 -2.8136 1.00000
210 -2.7521 1.00000
211 -2.7352 1.00000
212 -2.7299 1.00000
213 -2.7278 1.00000
214 -2.7220 1.00000
215 -2.5904 1.00000
216 -2.5812 1.00000
217 -2.5679 1.00000
218 -2.5662 1.00000
219 -2.5495 1.00000
220 -2.5305 1.00000
221 -2.4132 1.00000
222 -2.4075 1.00000
223 -2.4022 1.00000
224 -2.3937 1.00000
225 -2.3881 1.00000
226 -2.3844 1.00000
227 -2.3803 1.00000
228 -2.3780 1.00000
229 -2.3750 1.00000
230 -2.3628 1.00000
231 -2.3512 1.00000
232 -2.3243 1.00000
233 -2.3112 1.00000
234 -2.2944 1.00000
235 -2.2849 1.00000
236 -2.2777 1.00000
237 -2.2368 1.00000
238 -2.1937 1.00000
239 -2.1885 1.00000
240 -2.1872 1.00000
241 -2.1823 1.00000
242 -2.1361 1.00000
243 -2.1174 1.00000
244 -2.1014 1.00000
245 -2.0522 1.00000
246 -2.0150 1.00000
247 -1.9868 1.00000
248 -1.9807 1.00000
249 -1.9503 1.00000
250 -1.9361 1.00000
251 -1.9200 1.00000
252 -1.9119 1.00000
253 -1.8319 1.00000
254 -1.8266 1.00000
255 -1.8095 1.00000
256 -1.7939 1.00000
257 -1.7358 1.00000
258 -1.7299 1.00000
259 -1.6504 1.00000
260 -1.6296 1.00000
261 -1.6182 1.00000
262 -1.6055 1.00000
263 -1.5996 1.00000
264 -1.5864 1.00000
265 -1.5824 1.00000
266 -1.5444 1.00000
267 -1.5373 1.00000
268 -1.4522 1.00000
269 -1.4387 1.00000
270 -1.4196 1.00000
271 -1.4155 1.00000
272 -1.4116 1.00000
273 -1.3926 1.00000
274 -1.3628 1.00000
275 -1.3566 1.00000
276 -1.3386 1.00000
277 -1.3325 1.00000
278 -1.3243 1.00000
279 -1.3178 1.00000
280 -1.3144 1.00000
281 -1.2948 1.00000
282 -1.2779 1.00000
283 -1.2751 1.00000
284 -1.2480 1.00000
285 -1.2254 1.00000
286 -1.2182 1.00000
287 -1.2059 1.00000
288 -1.1754 1.00000
289 -1.1508 1.00000
290 -1.1231 1.00000
291 -1.1200 1.00000
292 -1.0757 1.00000
293 -1.0628 1.00000
294 -1.0599 1.00000
295 -1.0574 1.00000
296 -1.0424 1.00000
297 -1.0123 1.00000
298 -0.9054 1.00000
299 -0.8923 1.00000
300 -0.8651 1.00000
301 -0.8523 1.00000
302 -0.8382 1.00000
303 -0.8364 1.00000
304 -0.8171 1.00000
305 -0.7925 1.00000
306 -0.7725 1.00000
307 -0.7370 1.00000
308 -0.7224 1.00000
309 -0.7051 1.00000
310 -0.6659 1.00000
311 -0.6527 1.00000
312 -0.6519 1.00000
313 -0.6317 1.00000
314 -0.6026 1.00000
315 -0.5884 1.00000
316 -0.5826 1.00000
317 -0.5363 1.00000
318 -0.5323 1.00000
319 -0.5244 1.00000
320 -0.5179 1.00000
321 -0.4761 1.00000
322 -0.4673 1.00000
323 -0.4347 1.00000
324 -0.4284 1.00000
325 -0.4084 1.00000
326 -0.4039 1.00000
327 -0.3976 1.00000
328 -0.3915 1.00000
329 -0.3856 1.00001
330 -0.3554 1.00033
331 -0.3523 1.00045
332 -0.3418 1.00122
333 -0.3402 1.00140
334 -0.3247 1.00482
335 -0.3193 1.00705
336 -0.2737 1.03378
337 -0.2347 0.77461
338 -0.2115 0.40156
339 -0.2043 0.28785
340 -0.1905 0.11037
341 -0.1529 -0.03489
342 -0.1476 -0.03197
343 -0.1407 -0.02617
344 -0.1383 -0.02395
345 -0.1336 -0.01969
346 -0.1277 -0.01470
347 -0.1077 -0.00409
348 -0.1049 -0.00331
349 0.0161 -0.00000
350 0.0485 -0.00000
351 0.0490 -0.00000
352 0.0851 -0.00000
353 0.0950 -0.00000
354 0.1123 -0.00000
355 0.1247 -0.00000
356 0.1268 -0.00000
357 0.3228 -0.00000
358 0.4356 -0.00000
359 0.4513 -0.00000
360 0.4534 -0.00000
361 0.5554 -0.00000
362 0.6041 -0.00000
363 0.6295 -0.00000
364 0.6400 -0.00000
365 0.7305 -0.00000
366 1.2580 0.00000
367 1.3824 0.00000
368 1.3900 0.00000
369 1.4407 0.00000
370 1.5352 0.00000
371 1.5728 0.00000
372 1.6666 0.00000
373 1.7179 0.00000
374 1.7573 0.00000
375 1.7596 0.00000
376 1.8558 0.00000
377 1.9793 0.00000
378 2.0823 0.00000
379 2.0897 0.00000
380 2.2650 0.00000
381 2.2707 0.00000
382 2.7367 0.00000
383 2.7612 0.00000
384 2.7685 0.00000
385 2.8109 0.00000
386 2.9587 0.00000
387 3.0620 0.00000
388 3.3026 0.00000
389 3.3044 0.00000
390 3.3371 0.00000
391 3.3650 0.00000
392 3.7583 0.00000
393 3.8021 0.00000
394 3.9135 0.00000
395 3.9493 0.00000
396 4.0109 0.00000
397 4.0788 0.00000
398 4.1211 0.00000
399 4.2322 0.00000
400 4.2448 0.00000
401 4.5784 0.00000
402 4.9606 0.00000
403 5.0301 0.00000
404 5.0351 0.00000
405 5.0516 0.00000
406 5.2092 0.00000
407 5.2412 0.00000
408 5.3494 0.00000
409 5.4008 0.00000
410 5.4283 0.00000
411 5.4500 0.00000
412 5.5146 0.00000
413 5.6180 0.00000
414 5.7133 0.00000
415 5.7297 0.00000
416 5.7903 0.00000
417 5.8394 0.00000
418 5.9069 0.00000
419 5.9534 0.00000
420 5.9660 0.00000
421 5.9700 0.00000
422 5.9838 0.00000
423 5.9986 0.00000
424 6.0182 0.00000
425 6.0388 0.00000
426 6.0823 0.00000
427 6.1326 0.00000
428 6.2192 0.00000
429 6.3466 0.00000
430 6.4576 0.00000
431 6.4851 0.00000
432 6.5337 0.00000
433 6.5886 0.00000
434 6.6807 0.00000
435 6.7145 0.00000
436 6.7474 0.00000
437 6.7674 0.00000
438 6.7951 0.00000
439 6.8182 0.00000
440 6.8533 0.00000
441 6.8986 0.00000
442 6.9445 0.00000
443 6.9728 0.00000
444 7.0381 0.00000
445 7.1781 0.00000
446 7.2168 0.00000
447 7.3104 0.00000
448 8.4657 0.00000
k-point 4 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -23.1632 1.00000
2 -22.2842 1.00000
3 -21.4705 1.00000
4 -20.6417 1.00000
5 -10.3530 1.00000
6 -9.9634 1.00000
7 -9.5957 1.00000
8 -9.5554 1.00000
9 -8.9160 1.00000
10 -8.3062 1.00000
11 -8.3032 1.00000
12 -8.2310 1.00000
13 -7.6057 1.00000
14 -7.4238 1.00000
15 -7.4146 1.00000
16 -7.3639 1.00000
17 -7.2853 1.00000
18 -7.1055 1.00000
19 -7.0923 1.00000
20 -7.0790 1.00000
21 -7.0753 1.00000
22 -7.0544 1.00000
23 -6.9212 1.00000
24 -6.8941 1.00000
25 -6.8452 1.00000
26 -6.8135 1.00000
27 -6.7387 1.00000
28 -6.7375 1.00000
29 -6.6927 1.00000
30 -6.6731 1.00000
31 -6.6661 1.00000
32 -6.5648 1.00000
33 -6.5604 1.00000
34 -6.5257 1.00000
35 -6.4574 1.00000
36 -6.4566 1.00000
37 -6.4381 1.00000
38 -6.3685 1.00000
39 -6.3457 1.00000
40 -6.3407 1.00000
41 -6.3364 1.00000
42 -6.3303 1.00000
43 -6.3147 1.00000
44 -6.3119 1.00000
45 -6.2030 1.00000
46 -6.1999 1.00000
47 -6.1809 1.00000
48 -6.1359 1.00000
49 -6.0951 1.00000
50 -6.0885 1.00000
51 -6.0281 1.00000
52 -6.0256 1.00000
53 -6.0062 1.00000
54 -5.9937 1.00000
55 -5.9748 1.00000
56 -5.9664 1.00000
57 -5.9538 1.00000
58 -5.9432 1.00000
59 -5.9400 1.00000
60 -5.9328 1.00000
61 -5.9268 1.00000
62 -5.9213 1.00000
63 -5.9195 1.00000
64 -5.9173 1.00000
65 -5.8409 1.00000
66 -5.8324 1.00000
67 -5.7899 1.00000
68 -5.7615 1.00000
69 -5.7485 1.00000
70 -5.6957 1.00000
71 -5.6656 1.00000
72 -5.6351 1.00000
73 -5.5837 1.00000
74 -5.5717 1.00000
75 -5.5688 1.00000
76 -5.5289 1.00000
77 -5.5147 1.00000
78 -5.5085 1.00000
79 -5.3760 1.00000
80 -5.3745 1.00000
81 -5.2656 1.00000
82 -5.2592 1.00000
83 -5.2215 1.00000
84 -5.2012 1.00000
85 -5.1649 1.00000
86 -5.1484 1.00000
87 -5.1350 1.00000
88 -5.0613 1.00000
89 -5.0483 1.00000
90 -5.0363 1.00000
91 -5.0305 1.00000
92 -4.9969 1.00000
93 -4.9836 1.00000
94 -4.9624 1.00000
95 -4.9528 1.00000
96 -4.9189 1.00000
97 -4.8859 1.00000
98 -4.8599 1.00000
99 -4.8299 1.00000
100 -4.8000 1.00000
101 -4.7635 1.00000
102 -4.7574 1.00000
103 -4.7460 1.00000
104 -4.7230 1.00000
105 -4.7189 1.00000
106 -4.6927 1.00000
107 -4.6786 1.00000
108 -4.6512 1.00000
109 -4.6029 1.00000
110 -4.5931 1.00000
111 -4.5733 1.00000
112 -4.5714 1.00000
113 -4.5347 1.00000
114 -4.5224 1.00000
115 -4.4856 1.00000
116 -4.4738 1.00000
117 -4.4337 1.00000
118 -4.3564 1.00000
119 -4.3457 1.00000
120 -4.3410 1.00000
121 -4.3061 1.00000
122 -4.2946 1.00000
123 -4.2650 1.00000
124 -4.2232 1.00000
125 -4.1910 1.00000
126 -4.1452 1.00000
127 -4.1330 1.00000
128 -4.1283 1.00000
129 -4.1172 1.00000
130 -4.1036 1.00000
131 -4.0885 1.00000
132 -4.0315 1.00000
133 -4.0301 1.00000
134 -4.0233 1.00000
135 -4.0203 1.00000
136 -4.0146 1.00000
137 -3.9643 1.00000
138 -3.9618 1.00000
139 -3.9548 1.00000
140 -3.9440 1.00000
141 -3.9319 1.00000
142 -3.9126 1.00000
143 -3.9075 1.00000
144 -3.8723 1.00000
145 -3.8492 1.00000
146 -3.8297 1.00000
147 -3.7436 1.00000
148 -3.7348 1.00000
149 -3.7274 1.00000
150 -3.7244 1.00000
151 -3.7159 1.00000
152 -3.7126 1.00000
153 -3.6851 1.00000
154 -3.6470 1.00000
155 -3.6395 1.00000
156 -3.6224 1.00000
157 -3.6023 1.00000
158 -3.5986 1.00000
159 -3.5781 1.00000
160 -3.5702 1.00000
161 -3.5449 1.00000
162 -3.5320 1.00000
163 -3.5276 1.00000
164 -3.5184 1.00000
165 -3.5107 1.00000
166 -3.5047 1.00000
167 -3.4850 1.00000
168 -3.4774 1.00000
169 -3.4574 1.00000
170 -3.4385 1.00000
171 -3.4099 1.00000
172 -3.4026 1.00000
173 -3.3878 1.00000
174 -3.3743 1.00000
175 -3.3657 1.00000
176 -3.3574 1.00000
177 -3.3498 1.00000
178 -3.3449 1.00000
179 -3.3352 1.00000
180 -3.3192 1.00000
181 -3.3095 1.00000
182 -3.2581 1.00000
183 -3.2492 1.00000
184 -3.2321 1.00000
185 -3.2097 1.00000
186 -3.2027 1.00000
187 -3.2018 1.00000
188 -3.1865 1.00000
189 -3.1702 1.00000
190 -3.1644 1.00000
191 -3.1589 1.00000
192 -3.1483 1.00000
193 -3.1393 1.00000
194 -3.1309 1.00000
195 -3.1248 1.00000
196 -3.1183 1.00000
197 -3.1067 1.00000
198 -3.0811 1.00000
199 -3.0530 1.00000
200 -2.9642 1.00000
201 -2.9602 1.00000
202 -2.9459 1.00000
203 -2.9314 1.00000
204 -2.8798 1.00000
205 -2.8735 1.00000
206 -2.8667 1.00000
207 -2.8446 1.00000
208 -2.8365 1.00000
209 -2.8235 1.00000
210 -2.7534 1.00000
211 -2.7401 1.00000
212 -2.7333 1.00000
213 -2.7301 1.00000
214 -2.7220 1.00000
215 -2.5908 1.00000
216 -2.5855 1.00000
217 -2.5668 1.00000
218 -2.5624 1.00000
219 -2.5569 1.00000
220 -2.5188 1.00000
221 -2.4203 1.00000
222 -2.4078 1.00000
223 -2.3973 1.00000
224 -2.3915 1.00000
225 -2.3853 1.00000
226 -2.3828 1.00000
227 -2.3812 1.00000
228 -2.3780 1.00000
229 -2.3725 1.00000
230 -2.3644 1.00000
231 -2.3481 1.00000
232 -2.3256 1.00000
233 -2.3092 1.00000
234 -2.2914 1.00000
235 -2.2853 1.00000
236 -2.2747 1.00000
237 -2.2344 1.00000
238 -2.1961 1.00000
239 -2.1910 1.00000
240 -2.1838 1.00000
241 -2.1827 1.00000
242 -2.1344 1.00000
243 -2.1175 1.00000
244 -2.1066 1.00000
245 -2.0488 1.00000
246 -2.0165 1.00000
247 -1.9865 1.00000
248 -1.9808 1.00000
249 -1.9413 1.00000
250 -1.9336 1.00000
251 -1.9268 1.00000
252 -1.9131 1.00000
253 -1.8315 1.00000
254 -1.8256 1.00000
255 -1.8078 1.00000
256 -1.7965 1.00000
257 -1.7353 1.00000
258 -1.7273 1.00000
259 -1.6489 1.00000
260 -1.6297 1.00000
261 -1.6234 1.00000
262 -1.6055 1.00000
263 -1.5999 1.00000
264 -1.5865 1.00000
265 -1.5815 1.00000
266 -1.5479 1.00000
267 -1.5373 1.00000
268 -1.4495 1.00000
269 -1.4396 1.00000
270 -1.4229 1.00000
271 -1.4165 1.00000
272 -1.4135 1.00000
273 -1.3987 1.00000
274 -1.3601 1.00000
275 -1.3557 1.00000
276 -1.3383 1.00000
277 -1.3285 1.00000
278 -1.3239 1.00000
279 -1.3177 1.00000
280 -1.3130 1.00000
281 -1.2899 1.00000
282 -1.2797 1.00000
283 -1.2746 1.00000
284 -1.2484 1.00000
285 -1.2258 1.00000
286 -1.2168 1.00000
287 -1.2054 1.00000
288 -1.1758 1.00000
289 -1.1564 1.00000
290 -1.1223 1.00000
291 -1.1203 1.00000
292 -1.0752 1.00000
293 -1.0630 1.00000
294 -1.0595 1.00000
295 -1.0563 1.00000
296 -1.0421 1.00000
297 -1.0113 1.00000
298 -0.9047 1.00000
299 -0.8935 1.00000
300 -0.8710 1.00000
301 -0.8520 1.00000
302 -0.8393 1.00000
303 -0.8357 1.00000
304 -0.8099 1.00000
305 -0.7918 1.00000
306 -0.7739 1.00000
307 -0.7362 1.00000
308 -0.7208 1.00000
309 -0.7046 1.00000
310 -0.6656 1.00000
311 -0.6522 1.00000
312 -0.6513 1.00000
313 -0.6326 1.00000
314 -0.6033 1.00000
315 -0.5886 1.00000
316 -0.5856 1.00000
317 -0.5353 1.00000
318 -0.5311 1.00000
319 -0.5269 1.00000
320 -0.5182 1.00000
321 -0.4762 1.00000
322 -0.4679 1.00000
323 -0.4362 1.00000
324 -0.4269 1.00000
325 -0.4127 1.00000
326 -0.4047 1.00000
327 -0.4014 1.00000
328 -0.3895 1.00001
329 -0.3838 1.00001
330 -0.3549 1.00035
331 -0.3509 1.00052
332 -0.3405 1.00136
333 -0.3399 1.00143
334 -0.3242 1.00501
335 -0.3189 1.00723
336 -0.2758 1.03493
337 -0.2305 0.71411
338 -0.2096 0.37061
339 -0.1989 0.20988
340 -0.1918 0.12408
341 -0.1511 -0.03411
342 -0.1422 -0.02752
343 -0.1391 -0.02471
344 -0.1373 -0.02297
345 -0.1309 -0.01726
346 -0.1241 -0.01204
347 -0.1077 -0.00407
348 -0.1047 -0.00324
349 0.0203 -0.00000
350 0.0486 -0.00000
351 0.0543 -0.00000
352 0.0778 -0.00000
353 0.0919 -0.00000
354 0.1075 -0.00000
355 0.1232 -0.00000
356 0.1246 -0.00000
357 0.3202 -0.00000
358 0.4408 -0.00000
359 0.4520 -0.00000
360 0.4529 -0.00000
361 0.5526 -0.00000
362 0.5978 -0.00000
363 0.6303 -0.00000
364 0.6387 -0.00000
365 0.7277 -0.00000
366 1.2597 0.00000
367 1.3847 0.00000
368 1.3909 0.00000
369 1.4389 0.00000
370 1.5053 0.00000
371 1.5874 0.00000
372 1.6732 0.00000
373 1.7212 0.00000
374 1.7563 0.00000
375 1.7590 0.00000
376 1.8665 0.00000
377 1.9755 0.00000
378 2.0802 0.00000
379 2.0857 0.00000
380 2.2636 0.00000
381 2.2685 0.00000
382 2.7354 0.00000
383 2.7580 0.00000
384 2.7737 0.00000
385 2.8065 0.00000
386 2.9418 0.00000
387 3.0821 0.00000
388 3.3032 0.00000
389 3.3061 0.00000
390 3.3327 0.00000
391 3.3625 0.00000
392 3.7613 0.00000
393 3.8160 0.00000
394 3.8785 0.00000
395 3.9360 0.00000
396 4.0387 0.00000
397 4.0769 0.00000
398 4.1037 0.00000
399 4.2292 0.00000
400 4.2587 0.00000
401 4.5967 0.00000
402 4.8999 0.00000
403 5.0305 0.00000
404 5.0403 0.00000
405 5.1301 0.00000
406 5.2132 0.00000
407 5.2748 0.00000
408 5.3520 0.00000
409 5.4010 0.00000
410 5.4197 0.00000
411 5.4602 0.00000
412 5.5048 0.00000
413 5.5662 0.00000
414 5.6861 0.00000
415 5.7439 0.00000
416 5.7844 0.00000
417 5.8315 0.00000
418 5.8869 0.00000
419 5.9150 0.00000
420 5.9601 0.00000
421 5.9722 0.00000
422 5.9784 0.00000
423 5.9916 0.00000
424 6.0040 0.00000
425 6.0208 0.00000
426 6.1034 0.00000
427 6.1671 0.00000
428 6.2468 0.00000
429 6.3298 0.00000
430 6.4398 0.00000
431 6.4793 0.00000
432 6.5989 0.00000
433 6.6385 0.00000
434 6.6667 0.00000
435 6.7082 0.00000
436 6.7263 0.00000
437 6.7706 0.00000
438 6.7785 0.00000
439 6.8251 0.00000
440 6.8610 0.00000
441 6.8958 0.00000
442 6.9202 0.00000
443 6.9617 0.00000
444 7.1000 0.00000
445 7.1783 0.00000
446 7.2288 0.00000
447 7.3407 0.00000
448 8.6611 0.00000
k-point 5 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -23.1632 1.00000
2 -22.2843 1.00000
3 -21.4706 1.00000
4 -20.6418 1.00000
5 -10.3530 1.00000
6 -9.9634 1.00000
7 -9.5568 1.00000
8 -9.1326 1.00000
9 -9.1302 1.00000
10 -9.1276 1.00000
11 -7.8106 1.00000
12 -7.7813 1.00000
13 -7.7763 1.00000
14 -7.4468 1.00000
15 -7.4341 1.00000
16 -7.4266 1.00000
17 -7.3467 1.00000
18 -6.9973 1.00000
19 -6.9618 1.00000
20 -6.9594 1.00000
21 -6.9552 1.00000
22 -6.9524 1.00000
23 -6.9473 1.00000
24 -6.8373 1.00000
25 -6.6744 1.00000
26 -6.6678 1.00000
27 -6.6599 1.00000
28 -6.6533 1.00000
29 -6.6482 1.00000
30 -6.6382 1.00000
31 -6.5967 1.00000
32 -6.5926 1.00000
33 -6.5910 1.00000
34 -6.5890 1.00000
35 -6.5848 1.00000
36 -6.5800 1.00000
37 -6.4513 1.00000
38 -6.4463 1.00000
39 -6.4443 1.00000
40 -6.4407 1.00000
41 -6.4396 1.00000
42 -6.4314 1.00000
43 -6.3968 1.00000
44 -6.3946 1.00000
45 -6.3889 1.00000
46 -6.3585 1.00000
47 -6.3321 1.00000
48 -6.1578 1.00000
49 -6.1505 1.00000
50 -6.1465 1.00000
51 -6.1450 1.00000
52 -6.1413 1.00000
53 -6.1369 1.00000
54 -6.0341 1.00000
55 -6.0219 1.00000
56 -6.0159 1.00000
57 -5.9852 1.00000
58 -5.9422 1.00000
59 -5.9420 1.00000
60 -5.9398 1.00000
61 -5.9382 1.00000
62 -5.9370 1.00000
63 -5.7635 1.00000
64 -5.6719 1.00000
65 -5.6684 1.00000
66 -5.6438 1.00000
67 -5.6396 1.00000
68 -5.6383 1.00000
69 -5.6349 1.00000
70 -5.6332 1.00000
71 -5.6314 1.00000
72 -5.6251 1.00000
73 -5.6031 1.00000
74 -5.5987 1.00000
75 -5.5649 1.00000
76 -5.5048 1.00000
77 -5.5034 1.00000
78 -5.5008 1.00000
79 -5.4986 1.00000
80 -5.4948 1.00000
81 -5.4934 1.00000
82 -5.3773 1.00000
83 -5.3731 1.00000
84 -5.3542 1.00000
85 -5.1716 1.00000
86 -5.1522 1.00000
87 -5.1459 1.00000
88 -5.0691 1.00000
89 -5.0263 1.00000
90 -5.0215 1.00000
91 -5.0189 1.00000
92 -5.0174 1.00000
93 -5.0128 1.00000
94 -5.0039 1.00000
95 -4.9947 1.00000
96 -4.9923 1.00000
97 -4.9875 1.00000
98 -4.9850 1.00000
99 -4.8815 1.00000
100 -4.8740 1.00000
101 -4.8714 1.00000
102 -4.8034 1.00000
103 -4.7567 1.00000
104 -4.6879 1.00000
105 -4.6823 1.00000
106 -4.6797 1.00000
107 -4.6742 1.00000
108 -4.6676 1.00000
109 -4.6573 1.00000
110 -4.6288 1.00000
111 -4.5306 1.00000
112 -4.5286 1.00000
113 -4.5102 1.00000
114 -4.4021 1.00000
115 -4.3991 1.00000
116 -4.3809 1.00000
117 -4.3215 1.00000
118 -4.3033 1.00000
119 -4.3003 1.00000
120 -4.2975 1.00000
121 -4.2944 1.00000
122 -4.2915 1.00000
123 -4.2881 1.00000
124 -4.2855 1.00000
125 -4.2795 1.00000
126 -4.2750 1.00000
127 -4.2712 1.00000
128 -4.2689 1.00000
129 -4.2057 1.00000
130 -4.0218 1.00000
131 -4.0016 1.00000
132 -3.9951 1.00000
133 -3.9701 1.00000
134 -3.9686 1.00000
135 -3.9618 1.00000
136 -3.9572 1.00000
137 -3.9517 1.00000
138 -3.9318 1.00000
139 -3.9095 1.00000
140 -3.9015 1.00000
141 -3.8311 1.00000
142 -3.8272 1.00000
143 -3.8188 1.00000
144 -3.8145 1.00000
145 -3.8083 1.00000
146 -3.8052 1.00000
147 -3.7335 1.00000
148 -3.7291 1.00000
149 -3.7260 1.00000
150 -3.7231 1.00000
151 -3.7163 1.00000
152 -3.7153 1.00000
153 -3.7116 1.00000
154 -3.6995 1.00000
155 -3.6827 1.00000
156 -3.6542 1.00000
157 -3.6469 1.00000
158 -3.6415 1.00000
159 -3.6405 1.00000
160 -3.6282 1.00000
161 -3.6222 1.00000
162 -3.5865 1.00000
163 -3.5765 1.00000
164 -3.5688 1.00000
165 -3.5079 1.00000
166 -3.5024 1.00000
167 -3.4667 1.00000
168 -3.4437 1.00000
169 -3.4418 1.00000
170 -3.4369 1.00000
171 -3.4336 1.00000
172 -3.4284 1.00000
173 -3.4240 1.00000
174 -3.4218 1.00000
175 -3.4169 1.00000
176 -3.4090 1.00000
177 -3.3996 1.00000
178 -3.3899 1.00000
179 -3.3844 1.00000
180 -3.3656 1.00000
181 -3.3442 1.00000
182 -3.3414 1.00000
183 -3.3351 1.00000
184 -3.2877 1.00000
185 -3.2820 1.00000
186 -3.2704 1.00000
187 -3.2520 1.00000
188 -3.2493 1.00000
189 -3.2340 1.00000
190 -3.2024 1.00000
191 -3.1808 1.00000
192 -3.1275 1.00000
193 -3.1082 1.00000
194 -3.1036 1.00000
195 -3.0980 1.00000
196 -3.0870 1.00000
197 -2.9985 1.00000
198 -2.9938 1.00000
199 -2.9901 1.00000
200 -2.9847 1.00000
201 -2.9769 1.00000
202 -2.9576 1.00000
203 -2.9363 1.00000
204 -2.9168 1.00000
205 -2.9088 1.00000
206 -2.8862 1.00000
207 -2.8345 1.00000
208 -2.8077 1.00000
209 -2.8032 1.00000
210 -2.7122 1.00000
211 -2.6912 1.00000
212 -2.6876 1.00000
213 -2.4435 1.00000
214 -2.4356 1.00000
215 -2.4219 1.00000
216 -2.3646 1.00000
217 -2.3567 1.00000
218 -2.3545 1.00000
219 -2.3484 1.00000
220 -2.3432 1.00000
221 -2.3386 1.00000
222 -2.3190 1.00000
223 -2.3115 1.00000
224 -2.3033 1.00000
225 -2.3000 1.00000
226 -2.2629 1.00000
227 -2.2434 1.00000
228 -2.2362 1.00000
229 -2.2257 1.00000
230 -2.2109 1.00000
231 -2.2053 1.00000
232 -2.1977 1.00000
233 -2.1915 1.00000
234 -2.1868 1.00000
235 -2.1784 1.00000
236 -2.1728 1.00000
237 -2.1635 1.00000
238 -2.1587 1.00000
239 -2.0857 1.00000
240 -2.0764 1.00000
241 -2.0710 1.00000
242 -2.0642 1.00000
243 -2.0588 1.00000
244 -2.0560 1.00000
245 -2.0375 1.00000
246 -2.0299 1.00000
247 -1.9746 1.00000
248 -1.9368 1.00000
249 -1.9309 1.00000
250 -1.9251 1.00000
251 -1.9198 1.00000
252 -1.9178 1.00000
253 -1.9057 1.00000
254 -1.9005 1.00000
255 -1.8823 1.00000
256 -1.8705 1.00000
257 -1.8669 1.00000
258 -1.8514 1.00000
259 -1.8322 1.00000
260 -1.8294 1.00000
261 -1.8221 1.00000
262 -1.6048 1.00000
263 -1.5920 1.00000
264 -1.5681 1.00000
265 -1.4871 1.00000
266 -1.4819 1.00000
267 -1.4780 1.00000
268 -1.4341 1.00000
269 -1.4271 1.00000
270 -1.4211 1.00000
271 -1.4187 1.00000
272 -1.4157 1.00000
273 -1.3926 1.00000
274 -1.3229 1.00000
275 -1.3194 1.00000
276 -1.3025 1.00000
277 -1.2184 1.00000
278 -1.2096 1.00000
279 -1.2049 1.00000
280 -1.2007 1.00000
281 -1.1959 1.00000
282 -1.1920 1.00000
283 -1.1833 1.00000
284 -1.1775 1.00000
285 -1.1555 1.00000
286 -1.0939 1.00000
287 -1.0713 1.00000
288 -1.0636 1.00000
289 -1.0499 1.00000
290 -1.0482 1.00000
291 -1.0432 1.00000
292 -1.0390 1.00000
293 -1.0348 1.00000
294 -1.0333 1.00000
295 -1.0300 1.00000
296 -1.0260 1.00000
297 -1.0021 1.00000
298 -0.9943 1.00000
299 -0.9924 1.00000
300 -0.9873 1.00000
301 -0.9415 1.00000
302 -0.9317 1.00000
303 -0.9039 1.00000
304 -0.8313 1.00000
305 -0.7596 1.00000
306 -0.7521 1.00000
307 -0.7424 1.00000
308 -0.7357 1.00000
309 -0.7330 1.00000
310 -0.6882 1.00000
311 -0.6377 1.00000
312 -0.6325 1.00000
313 -0.6235 1.00000
314 -0.5657 1.00000
315 -0.5557 1.00000
316 -0.5532 1.00000
317 -0.5501 1.00000
318 -0.5451 1.00000
319 -0.5260 1.00000
320 -0.5206 1.00000
321 -0.5160 1.00000
322 -0.4976 1.00000
323 -0.4601 1.00000
324 -0.4538 1.00000
325 -0.4494 1.00000
326 -0.4460 1.00000
327 -0.4382 1.00000
328 -0.4296 1.00000
329 -0.4160 1.00000
330 -0.4082 1.00000
331 -0.3991 1.00000
332 -0.3936 1.00000
333 -0.3908 1.00001
334 -0.3892 1.00001
335 -0.3859 1.00001
336 -0.3797 1.00002
337 -0.3765 1.00003
338 -0.3735 1.00005
339 -0.3718 1.00006
340 -0.3505 1.00054
341 -0.3422 1.00117
342 -0.3393 1.00151
343 -0.2285 0.68420
344 -0.1125 -0.00577
345 -0.1056 -0.00349
346 -0.1030 -0.00283
347 -0.0962 -0.00162
348 -0.0930 -0.00123
349 -0.0748 -0.00021
350 -0.0520 -0.00002
351 -0.0506 -0.00001
352 -0.0156 -0.00000
353 0.2202 -0.00000
354 0.2229 -0.00000
355 0.2376 -0.00000
356 0.2415 -0.00000
357 0.2430 -0.00000
358 0.2487 -0.00000
359 0.4486 -0.00000
360 0.4573 -0.00000
361 0.4653 -0.00000
362 0.4701 -0.00000
363 0.4735 -0.00000
364 0.4745 -0.00000
365 0.5723 -0.00000
366 0.5920 -0.00000
367 0.6579 -0.00000
368 0.9804 -0.00000
369 0.9964 -0.00000
370 1.1008 -0.00000
371 1.4452 0.00000
372 1.4905 0.00000
373 1.5065 0.00000
374 1.5156 0.00000
375 1.5198 0.00000
376 1.6079 0.00000
377 1.6772 0.00000
378 2.4968 0.00000
379 2.5443 0.00000
380 2.5881 0.00000
381 2.6700 0.00000
382 2.6956 0.00000
383 2.8271 0.00000
384 3.0739 0.00000
385 3.0774 0.00000
386 3.0791 0.00000
387 3.5457 0.00000
388 3.5497 0.00000
389 3.5579 0.00000
390 3.7615 0.00000
391 3.7717 0.00000
392 3.7897 0.00000
393 3.8123 0.00000
394 3.8190 0.00000
395 3.9553 0.00000
396 4.0095 0.00000
397 4.0195 0.00000
398 4.0292 0.00000
399 4.4198 0.00000
400 4.4282 0.00000
401 4.4398 0.00000
402 4.6156 0.00000
403 4.6857 0.00000
404 4.7224 0.00000
405 4.7345 0.00000
406 4.8316 0.00000
407 4.9804 0.00000
408 5.2201 0.00000
409 5.3243 0.00000
410 5.3686 0.00000
411 5.5066 0.00000
412 5.5344 0.00000
413 5.7071 0.00000
414 5.7422 0.00000
415 5.7943 0.00000
416 5.8177 0.00000
417 5.8595 0.00000
418 5.8940 0.00000
419 5.9432 0.00000
420 5.9859 0.00000
421 6.0121 0.00000
422 6.0639 0.00000
423 6.1072 0.00000
424 6.1879 0.00000
425 6.2059 0.00000
426 6.3027 0.00000
427 6.3475 0.00000
428 6.3955 0.00000
429 6.4267 0.00000
430 6.4462 0.00000
431 6.4646 0.00000
432 6.5304 0.00000
433 6.5770 0.00000
434 6.5967 0.00000
435 6.6209 0.00000
436 6.6229 0.00000
437 6.6771 0.00000
438 6.7536 0.00000
439 6.8742 0.00000
440 6.9682 0.00000
441 7.0153 0.00000
442 7.3448 0.00000
443 7.4410 0.00000
444 7.6148 0.00000
445 7.8916 0.00000
446 7.9036 0.00000
447 7.9254 0.00000
448 9.3336 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
-6.696 0.000 -0.001 -0.012 -0.000 -6.793 0.000 -0.001
0.000 -6.580 -0.000 0.001 -0.012 0.000 -6.680 -0.000
-0.001 -0.000 -6.572 -0.000 0.001 -0.001 -0.000 -6.672
-0.012 0.001 -0.000 -6.582 0.000 -0.011 0.001 -0.000
-0.000 -0.012 0.001 0.000 -6.696 -0.000 -0.011 0.001
-6.793 0.000 -0.001 -0.011 -0.000 -6.874 0.000 -0.001
0.000 -6.680 -0.000 0.001 -0.011 0.000 -6.764 -0.000
-0.001 -0.000 -6.672 -0.000 0.001 -0.001 -0.000 -6.757
-0.011 0.001 -0.000 -6.682 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.793 -0.000 -0.011 0.001
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.053 -0.000 0.000 -0.000 0.000 -0.052
-0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.001 -0.000
0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000
0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.696 0.000 -0.001 -0.012 -0.000 -6.793 0.000 -0.001
0.000 -6.580 -0.000 0.001 -0.012 0.000 -6.680 -0.000
-0.001 -0.000 -6.572 -0.000 0.001 -0.001 -0.000 -6.672
-0.012 0.001 -0.000 -6.582 0.000 -0.011 0.001 -0.000
-0.000 -0.012 0.001 0.000 -6.696 -0.000 -0.011 0.001
-6.793 0.000 -0.001 -0.011 -0.000 -6.874 0.000 -0.001
0.000 -6.680 -0.000 0.001 -0.011 0.000 -6.764 -0.000
-0.001 -0.000 -6.672 -0.000 0.001 -0.001 -0.000 -6.757
-0.011 0.001 -0.000 -6.682 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.793 -0.000 -0.011 0.001
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.053 -0.000 0.000 -0.000 0.000 -0.052
-0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.001 -0.000
0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000
0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000
total augmentation occupancy for first ion, spin component: 1
3.170 0.005 -0.006 -0.237 0.001 -2.132 -0.004 0.004 0.054 -0.001 0.001 -0.001 0.000 0.000 -0.051 -0.000
0.005 4.027 -0.002 0.010 -0.235 -0.004 -2.229 0.002 -0.007 0.060 0.001 -0.000 -0.269 0.001 0.000 0.016
-0.006 -0.002 4.362 -0.004 0.005 0.004 0.002 -2.781 0.001 -0.004 0.849 -0.138 0.000 -0.332 0.000 -0.000
-0.237 0.010 -0.004 4.008 0.007 0.062 -0.007 0.001 -2.216 -0.005 -0.003 -0.000 0.000 -0.000 -0.269 0.000
0.001 -0.235 0.005 0.007 3.167 -0.001 0.051 -0.004 -0.005 -2.131 -0.001 0.001 -0.050 -0.001 0.000 0.003
-2.132 -0.004 0.004 0.062 -0.001 2.727 0.004 -0.003 0.069 0.002 0.000 -0.000 -0.000 -0.000 0.050 -0.000
-0.004 -2.229 0.002 -0.007 0.051 0.004 2.261 -0.002 0.005 0.072 -0.001 0.000 0.255 -0.001 -0.000 -0.018
0.004 0.002 -2.781 0.001 -0.004 -0.003 -0.002 2.976 0.000 0.002 -0.736 0.096 -0.000 0.385 0.000 0.000
0.054 -0.007 0.001 -2.216 -0.005 0.069 0.005 0.000 2.251 0.004 0.003 -0.000 -0.000 0.000 0.255 -0.000
-0.001 0.060 -0.004 -0.005 -2.131 0.002 0.072 0.002 0.004 2.727 0.000 0.000 0.050 0.000 -0.000 -0.003
0.001 0.001 0.849 -0.003 -0.001 0.000 -0.001 -0.736 0.003 0.000 2.323 -0.471 -0.000 0.191 0.000 0.000
-0.001 -0.000 -0.138 -0.000 0.001 -0.000 0.000 0.096 -0.000 0.000 -0.471 0.119 -0.000 -0.069 0.000 0.000
0.000 -0.269 0.000 0.000 -0.050 -0.000 0.255 -0.000 -0.000 0.050 -0.000 -0.000 0.280 0.000 -0.000 -0.014
0.000 0.001 -0.332 -0.000 -0.001 -0.000 -0.001 0.385 0.000 0.000 0.191 -0.069 0.000 0.155 0.000 0.000
-0.051 0.000 0.000 -0.269 0.000 0.050 -0.000 0.000 0.255 -0.000 0.000 0.000 -0.000 0.000 0.280 -0.000
-0.000 0.016 -0.000 0.000 0.003 -0.000 -0.018 0.000 -0.000 -0.003 0.000 0.000 -0.014 0.000 -0.000 0.001
0.000 -0.000 0.008 -0.000 0.000 0.000 0.000 -0.021 -0.000 -0.000 -0.017 0.005 0.000 -0.009 -0.000 -0.000
0.003 0.000 0.000 0.016 -0.000 -0.003 -0.000 -0.000 -0.018 -0.000 -0.000 0.000 -0.000 -0.000 -0.014 0.000
total augmentation occupancy for first ion, spin component: 2
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000
-0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000
0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64814
E6 (eV) : -19.8912
E8 (eV) : -17.7569
% E8 : 47.17
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 385208.16709384474.94695************ -191.76858 301.52861 131.36739
Hartree395403.24089394823.31279************ -71.75424 210.24260 172.87351
E(xc) -2990.94055 -2991.65562 -3010.61676 -0.48196 0.31847 -0.24483
Local ************************798655.67268 237.01925 -505.36979 -313.39996
n-local 309.61739 309.25409 246.63394 -0.54310 0.60398 -0.88532
augment 3336.01543 3337.44504 3449.87528 1.32569 -0.82163 0.54305
Kinetic 9853.91105 9860.41650 10171.46070 25.79215 -6.08961 10.64523
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61818 -39.55707 -26.56411 -0.00034 -0.01982 -0.03337
-------------------------------------------------------------------------------------
Total -64.92713 -64.94759 3.01296 -0.41113 0.39280 0.86571
in kB -33.63595 -33.64655 1.56088 -0.21299 0.20349 0.44849
external pressure = -21.91 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
-----------------------------------------------------------------------------------------------
-.509E+00 -.848E-01 0.286E+04 0.516E+00 0.873E-01 -.286E+04 -.133E-01 0.334E-02 -.105E+01 0.450E-03 0.214E-03 0.524E-02
-.189E+00 -.947E-01 0.286E+04 0.186E+00 0.107E+00 -.286E+04 0.162E-02 -.168E-01 -.105E+01 0.200E-04 0.110E-03 0.522E-02
-.328E+00 -.441E+00 0.286E+04 0.321E+00 0.441E+00 -.286E+04 0.113E-01 0.710E-02 -.106E+01 0.158E-03 0.567E-03 0.515E-02
-.115E+00 -.362E+00 0.286E+04 0.108E+00 0.369E+00 -.286E+04 0.372E-02 -.358E-02 -.111E+01 -.387E-05 0.316E-03 0.516E-02
-.655E+00 -.307E+00 0.286E+04 0.647E+00 0.279E+00 -.286E+04 0.977E-02 0.288E-01 -.107E+01 0.160E-03 0.194E-04 0.501E-02
-.158E+01 -.611E+00 0.286E+04 0.151E+01 0.584E+00 -.286E+04 0.718E-01 0.328E-01 -.109E+01 0.358E-03 -.160E-03 0.498E-02
-.764E+00 -.130E+00 0.286E+04 0.759E+00 0.122E+00 -.286E+04 0.412E-02 0.457E-02 -.110E+01 0.633E-03 -.624E-04 0.500E-02
-.164E+00 -.322E+00 0.286E+04 0.139E+00 0.341E+00 -.286E+04 0.237E-01 -.119E-01 -.107E+01 -.169E-03 -.788E-04 0.504E-02
0.139E+00 0.122E+01 0.286E+04 -.142E+00 -.116E+01 -.286E+04 0.325E-03 -.578E-01 -.110E+01 -.206E-04 -.144E-03 0.502E-02
0.318E+00 0.710E+00 0.286E+04 -.304E+00 -.674E+00 -.286E+04 -.169E-01 -.374E-01 -.108E+01 -.209E-03 0.120E-03 0.508E-02
0.142E+00 0.474E+00 0.286E+04 -.136E+00 -.463E+00 -.286E+04 -.382E-02 -.619E-02 -.112E+01 0.461E-05 -.399E-03 0.512E-02
0.505E+00 0.175E+00 0.286E+04 -.527E+00 -.153E+00 -.286E+04 0.212E-01 -.199E-01 -.109E+01 -.398E-03 0.382E-03 0.512E-02
0.794E+00 -.281E-01 0.286E+04 -.745E+00 0.541E-02 -.286E+04 -.478E-01 0.260E-01 -.109E+01 0.236E-03 -.518E-03 0.488E-02
0.654E+00 -.122E+00 0.286E+04 -.646E+00 0.989E-01 -.286E+04 -.883E-02 0.259E-01 -.107E+01 -.272E-03 0.173E-04 0.491E-02
0.910E+00 0.104E+00 0.286E+04 -.875E+00 -.101E+00 -.286E+04 -.394E-01 -.232E-03 -.108E+01 -.425E-03 -.395E-03 0.497E-02
0.752E+00 0.161E-01 0.287E+04 -.754E+00 -.112E-01 -.286E+04 -.331E-02 -.353E-02 -.994E+00 -.520E-03 0.938E-05 0.500E-02
0.267E+00 -.100E+01 0.105E+04 -.268E+00 0.984E+00 -.105E+04 0.618E-02 0.103E-01 -.414E+00 -.103E-03 0.542E-05 0.178E-01
-.106E+01 -.133E+00 0.106E+04 0.108E+01 0.136E+00 -.106E+04 -.155E-01 -.107E-01 -.394E+00 0.314E-03 0.258E-03 0.179E-01
-.179E+01 -.140E+01 0.105E+04 0.178E+01 0.141E+01 -.105E+04 0.880E-02 -.109E-01 -.396E+00 0.183E-03 0.353E-03 0.181E-01
0.390E+01 -.123E+01 0.105E+04 -.389E+01 0.122E+01 -.105E+04 0.931E-03 0.698E-02 -.360E+00 -.169E-03 0.194E-03 0.178E-01
-.524E+00 0.223E+01 0.106E+04 0.493E+00 -.221E+01 -.105E+04 0.296E-01 -.214E-01 -.406E+00 -.262E-03 -.441E-03 0.180E-01
0.237E+01 0.383E+01 0.105E+04 -.238E+01 -.381E+01 -.105E+04 0.778E-02 -.279E-01 -.365E+00 -.277E-03 -.227E-03 0.181E-01
0.689E+00 0.212E+00 0.106E+04 -.674E+00 -.176E+00 -.105E+04 -.100E-01 -.344E-01 -.395E+00 -.332E-04 -.113E-03 0.181E-01
0.101E+01 0.101E+01 0.105E+04 -.925E+00 -.958E+00 -.105E+04 -.611E-01 -.470E-01 -.437E+00 0.365E-04 -.206E-03 0.179E-01
-.289E+01 -.302E+00 0.106E+04 0.288E+01 0.327E+00 -.106E+04 0.111E-01 -.333E-01 -.409E+00 0.132E-03 0.425E-03 0.184E-01
-.376E+00 -.352E+01 0.106E+04 0.379E+00 0.350E+01 -.106E+04 -.417E-02 0.132E-01 -.428E+00 -.119E-04 0.391E-03 0.184E-01
0.180E-01 -.172E+01 0.106E+04 -.424E-01 0.171E+01 -.106E+04 0.247E-01 0.525E-02 -.359E+00 -.275E-03 0.295E-03 0.184E-01
0.177E+01 -.260E+01 0.106E+04 -.178E+01 0.253E+01 -.106E+04 0.872E-02 0.468E-01 -.428E+00 -.692E-04 0.119E-03 0.180E-01
-.247E+01 0.150E+01 0.106E+04 0.246E+01 -.148E+01 -.106E+04 0.137E-01 -.927E-02 -.442E+00 0.464E-03 -.227E-03 0.181E-01
-.132E+00 0.175E+01 0.106E+04 0.126E+00 -.173E+01 -.105E+04 0.282E-02 -.249E-01 -.415E+00 0.690E-04 -.465E-03 0.179E-01
-.108E+01 0.327E+01 0.106E+04 0.100E+01 -.323E+01 -.106E+04 0.616E-01 -.331E-01 -.429E+00 -.226E-03 -.234E-03 0.182E-01
-.171E+00 -.752E+00 0.106E+04 0.186E+00 0.768E+00 -.106E+04 -.137E-02 -.179E-01 -.412E+00 0.225E-03 -.120E-03 0.181E-01
0.330E+00 0.128E+02 -.758E+03 -.545E+00 -.127E+02 0.758E+03 0.227E+00 -.116E+00 0.156E+00 -.318E-03 0.181E-03 0.188E-01
0.110E+02 -.137E+02 -.772E+03 -.110E+02 0.136E+02 0.772E+03 0.211E-02 0.181E+00 0.218E+00 0.295E-03 -.735E-04 0.185E-01
0.164E+02 0.844E+01 -.785E+03 -.162E+02 -.829E+01 0.785E+03 -.258E+00 -.159E+00 0.106E+00 0.238E-03 -.257E-03 0.186E-01
0.699E+01 -.561E+01 -.779E+03 -.697E+01 0.562E+01 0.779E+03 -.248E-01 -.170E-02 0.455E+00 0.115E-03 0.832E-04 0.179E-01
-.280E+01 0.143E+02 -.774E+03 0.285E+01 -.142E+02 0.774E+03 -.484E-01 -.309E-01 0.536E+00 -.221E-03 -.686E-04 0.183E-01
-.692E+00 -.263E-01 -.787E+03 0.712E+00 0.293E-01 0.787E+03 -.147E-01 0.181E-02 0.477E+00 -.206E-03 0.984E-04 0.177E-01
0.402E+01 0.124E+02 -.777E+03 -.402E+01 -.124E+02 0.776E+03 -.408E-02 -.662E-02 0.452E+00 -.323E-03 -.286E-04 0.184E-01
0.481E+01 -.545E+01 -.780E+03 -.476E+01 0.544E+01 0.780E+03 -.461E-01 0.695E-02 0.532E+00 0.168E-03 -.939E-04 0.180E-01
-.104E+02 -.700E+01 -.778E+03 0.104E+02 0.699E+01 0.777E+03 0.818E-02 0.207E-02 0.468E+00 -.972E-04 0.329E-03 0.179E-01
-.135E+02 0.855E+01 -.755E+03 0.135E+02 -.862E+01 0.755E+03 -.106E-02 0.679E-01 0.540E+00 -.148E-03 0.298E-04 0.185E-01
-.743E+01 -.129E+02 -.750E+03 0.742E+01 0.129E+02 0.750E+03 0.219E-01 -.119E-01 0.427E+00 -.311E-03 0.290E-03 0.185E-01
-.237E+01 0.378E+01 -.777E+03 0.239E+01 -.381E+01 0.777E+03 -.296E-01 0.336E-01 0.539E+00 0.247E-03 -.321E-03 0.182E-01
-.503E+01 -.786E+01 -.783E+03 0.503E+01 0.784E+01 0.782E+03 -.808E-03 0.182E-01 0.467E+00 -.249E-03 0.252E-03 0.180E-01
0.256E+01 0.228E+01 -.782E+03 -.261E+01 -.224E+01 0.781E+03 0.402E-01 -.357E-01 0.530E+00 0.126E-03 -.243E-03 0.185E-01
0.854E+00 -.135E+02 -.773E+03 -.917E+00 0.135E+02 0.772E+03 0.626E-01 -.163E-01 0.547E+00 0.287E-03 0.332E-04 0.183E-01
-.386E+01 0.420E+01 -.790E+03 0.385E+01 -.420E+01 0.790E+03 0.118E-01 0.559E-02 0.390E+00 0.418E-03 -.214E-03 0.182E-01
-.405E+02 0.209E+02 -.243E+04 0.410E+02 -.210E+02 0.243E+04 -.535E+00 0.441E-01 0.107E+01 -.714E-03 0.225E-04 0.547E-02
0.399E+01 0.795E+02 -.256E+04 -.380E+01 -.799E+02 0.256E+04 -.200E+00 0.345E+00 0.983E+00 -.524E-03 0.498E-03 0.543E-02
0.590E+02 0.180E+02 -.244E+04 -.591E+02 -.181E+02 0.243E+04 0.692E-01 0.104E+00 0.209E+01 0.149E-03 -.271E-03 0.491E-02
-.322E+02 0.527E+02 -.260E+04 0.322E+02 -.527E+02 0.260E+04 -.432E-02 0.138E-01 0.692E+00 -.731E-04 0.476E-04 0.527E-02
0.107E+02 -.836E+02 -.253E+04 -.105E+02 0.840E+02 0.253E+04 -.191E+00 -.379E+00 0.818E+00 -.423E-04 -.237E-03 0.523E-02
0.490E+01 -.212E+02 -.263E+04 -.491E+01 0.212E+02 0.263E+04 0.118E-01 0.624E-02 0.928E+00 0.407E-03 -.652E-04 0.514E-02
0.426E+02 -.482E+02 -.259E+04 -.428E+02 0.485E+02 0.259E+04 0.139E+00 -.240E+00 0.745E+00 0.516E-03 -.337E-03 0.536E-02
0.130E+01 0.120E+02 -.263E+04 -.130E+01 -.120E+02 0.263E+04 -.225E-02 0.236E-01 0.945E+00 -.123E-04 0.196E-03 0.525E-02
0.331E+02 0.417E+02 -.260E+04 -.333E+02 -.421E+02 0.260E+04 0.196E+00 0.366E+00 0.121E+01 0.998E-04 0.123E-03 0.538E-02
0.371E+02 0.656E+01 -.260E+04 -.375E+02 -.655E+01 0.260E+04 0.380E+00 -.192E-01 0.107E+01 0.616E-03 -.514E-03 0.541E-02
-.590E+01 0.163E+02 -.263E+04 0.588E+01 -.163E+02 0.263E+04 0.123E-01 -.146E-03 0.972E+00 0.493E-03 -.254E-03 0.520E-02
-.528E+02 0.983E+01 -.258E+04 0.528E+02 -.982E+01 0.258E+04 -.431E-01 -.111E-01 0.825E+00 -.606E-04 -.297E-03 0.521E-02
-.544E+01 0.332E+01 -.263E+04 0.544E+01 -.339E+01 0.263E+04 0.135E-02 0.697E-01 0.985E+00 -.399E-03 0.544E-03 0.510E-02
-.445E+02 -.561E+02 -.257E+04 0.445E+02 0.561E+02 0.257E+04 0.121E-01 0.459E-01 0.545E+00 -.566E-03 0.209E-03 0.497E-02
-.692E+00 -.310E+02 -.262E+04 0.722E+00 0.310E+02 0.262E+04 -.296E-01 0.324E-01 0.960E+00 0.578E-05 0.265E-03 0.499E-02
-.101E+02 -.205E+02 -.262E+04 0.101E+02 0.205E+02 0.262E+04 0.375E-01 0.103E-02 0.977E+00 0.875E-04 0.887E-04 0.517E-02
-.479E+02 0.906E+02 -.279E+03 0.520E+02 -.976E+02 0.278E+03 -.399E+01 0.716E+01 0.788E+00 -.485E-04 0.892E-05 -.564E-03
-.487E+02 -.660E+02 -.254E+03 0.526E+02 0.715E+02 0.250E+03 -.384E+01 -.564E+01 0.396E+01 -.542E-04 -.301E-04 -.543E-03
-.336E+02 -.595E-01 -.316E+03 0.404E+02 0.492E+00 0.318E+03 -.679E+01 -.461E+00 -.188E+01 -.109E-03 -.193E-04 -.595E-03
0.561E+02 -.770E+02 -.327E+03 -.600E+02 0.843E+02 0.328E+03 0.383E+01 -.717E+01 -.172E+01 0.407E-04 -.106E-03 -.577E-03
0.590E+00 0.252E+02 -.170E+04 -.320E+02 -.183E+02 0.172E+04 0.312E+02 -.688E+01 -.210E+02 -.269E-03 -.651E-04 -.356E-02
0.142E+03 0.648E+02 -.186E+04 -.158E+03 -.102E+03 0.186E+04 0.159E+02 0.375E+02 0.587E+01 -.720E-04 -.460E-04 -.376E-02
-.316E+03 0.274E+02 -.142E+04 0.363E+03 -.286E+02 0.141E+04 -.477E+02 0.128E+01 0.112E+02 -.105E-03 -.544E-04 -.312E-02
0.136E+03 -.245E+03 -.141E+04 -.158E+03 0.288E+03 0.142E+04 0.220E+02 -.425E+02 -.159E+02 -.465E-04 -.657E-04 -.309E-02
0.956E+02 0.187E+03 -.145E+04 -.996E+02 -.195E+03 0.145E+04 0.486E+01 0.673E+01 -.178E+01 -.948E-04 -.467E-04 -.314E-02
-----------------------------------------------------------------------------------------------
-.154E+02 0.992E+01 0.208E+02 0.426E-13 0.142E-12 0.132E-10 0.154E+02 -.992E+01 -.216E+02 -.757E-03 -.408E-03 0.727E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08765 6.40204 29.03845 -0.005939 0.006080 -0.052829
9.70213 8.80174 29.03833 -0.000801 -0.004073 -0.056431
8.31669 6.40200 29.03875 0.004748 0.007410 -0.052565
6.93036 8.80217 29.03662 -0.003208 0.004257 -0.075629
12.47313 4.00088 29.03847 0.002016 0.000903 -0.033698
11.08647 1.60023 29.03621 0.000372 0.006358 -0.065572
9.70205 4.00109 29.03665 0.000244 -0.003670 -0.071204
2.77215 1.60068 29.03833 -0.001650 0.007418 -0.040094
15.24555 8.80354 29.03692 -0.002298 0.002859 -0.064051
13.85955 6.40277 29.03870 -0.003242 -0.001103 -0.033152
12.47401 8.80228 29.03671 0.001559 0.003775 -0.066587
5.54474 6.40255 29.03908 -0.000991 0.002281 -0.037884
8.31759 1.60029 29.03642 0.000991 0.002739 -0.067450
6.93131 4.00111 29.03892 -0.001782 0.002564 -0.040857
5.54537 1.60039 29.03861 -0.004184 0.002346 -0.036571
4.15865 4.00137 29.03702 -0.005574 0.001401 -0.042600
12.47353 7.19986 2.27400 0.005283 -0.008455 -0.025555
11.08906 4.80178 2.27346 0.007859 -0.007616 -0.030621
9.70234 7.20103 2.27732 0.003502 -0.004134 -0.006347
2.77602 4.79822 2.28168 0.004580 -0.005574 0.009226
5.54336 0.00009 2.27356 -0.001396 -0.002870 -0.028214
4.15729 2.40404 2.28026 -0.000224 -0.003433 0.003727
2.77413 0.00056 2.27281 0.005237 0.001268 -0.035223
1.39287 2.40372 2.27750 0.023551 0.008345 -0.012005
8.31668 4.80218 2.27316 0.000353 -0.007957 -0.032832
6.93139 7.20125 2.27360 -0.001058 -0.003707 -0.023521
5.54086 4.79890 2.27930 0.000233 -0.005799 -0.008787
4.15856 7.19605 2.27584 0.000706 -0.021054 -0.020373
9.70356 2.39888 2.27347 0.008112 0.003739 -0.026092
8.31742 0.00114 2.27359 -0.002469 -0.004438 -0.032310
6.92600 2.40255 2.27521 -0.015966 0.005495 -0.025765
0.00098 0.00134 2.27282 0.013643 -0.001467 -0.039844
5.53555 3.19871 4.53664 0.011130 -0.003231 0.080347
4.16104 5.58865 4.54312 0.005321 0.013235 0.085701
2.78569 3.20206 4.54988 -0.009549 -0.009150 0.084347
12.47470 5.59697 4.52528 -0.006481 0.001767 0.078355
6.93662 0.79696 4.51884 0.002820 0.001030 0.059284
11.09278 7.99685 4.52263 0.004330 0.004706 0.059279
4.16023 0.79189 4.52270 -0.000579 -0.004810 0.074529
13.86514 7.99736 4.51816 0.002156 0.003579 0.056673
9.70382 5.59311 4.52616 -0.002186 -0.006798 0.061303
8.32233 3.18973 4.51336 -0.005637 0.001393 0.057253
6.93473 5.59967 4.52002 0.007228 0.001711 0.068780
11.09283 3.19334 4.51860 -0.005517 -0.001933 0.063958
8.31637 7.99654 4.52419 -0.007476 0.001692 0.058870
1.38677 0.79775 4.51781 -0.001624 -0.003550 0.059801
5.54296 8.00000 4.51622 0.000046 0.000727 0.053262
9.70480 0.79507 4.52901 0.001755 0.000462 0.050313
6.95832 3.98687 6.78357 -0.006152 -0.010155 -0.056422
5.55756 1.56603 6.81190 -0.002459 0.002629 0.010949
4.16183 3.98108 6.87447 -0.015810 0.004039 -0.001458
8.32428 1.58517 6.83200 -0.002117 -0.002577 0.007823
5.55997 6.40740 6.81154 -0.011351 -0.001965 0.013243
15.24975 8.79151 6.82484 0.001078 0.001786 0.002821
13.85297 6.40403 6.81839 0.004296 -0.003228 0.009204
12.47982 8.78777 6.82176 -0.001597 0.001649 0.002636
2.76794 1.56733 6.81393 0.003175 0.007264 0.014777
12.45700 3.99088 6.81776 0.004269 -0.001868 0.007346
11.09011 1.58733 6.82441 -0.002589 -0.000722 0.008253
9.70946 3.98833 6.82670 0.003976 0.002758 0.006383
9.70623 8.78258 6.82292 -0.004259 0.000677 0.000408
8.32429 6.39079 6.83658 -0.000082 0.001590 0.017202
6.93416 8.78819 6.82120 0.000742 -0.001492 0.000120
11.08817 6.39088 6.82549 -0.001037 -0.001366 0.000067
7.21728 3.37545 9.61722 0.119847 0.114809 -0.193801
7.22542 4.90799 9.21659 0.067070 -0.150003 -0.120802
5.16964 4.13672 9.38774 -0.051735 -0.027415 -0.174220
3.77652 4.89414 9.32519 -0.103977 0.058012 0.019706
6.72757 4.21816 9.72168 -0.200015 0.021158 -0.338685
4.20322 4.04050 9.11920 -0.213154 -0.037617 0.024055
8.46883 4.49764 11.74198 -0.183686 0.076422 0.362510
6.45120 5.74104 12.50328 -0.225087 0.510507 -0.034024
7.04830 4.50302 12.07150 0.792710 -0.549608 0.531565
-----------------------------------------------------------------------------------
total drift: -0.000159 0.000228 0.007069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4221620038 eV
energy without entropy= -455.4239267006 energy(sigma->0) = -455.42275024
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.376 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.215 7.203 7.793
5 0.375 0.214 7.203 7.792
6 0.375 0.214 7.205 7.794
7 0.375 0.215 7.203 7.793
8 0.375 0.214 7.203 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.214 7.203 7.793
11 0.375 0.214 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.214 7.205 7.794
14 0.375 0.215 7.203 7.793
15 0.375 0.214 7.203 7.793
16 0.376 0.214 7.203 7.793
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.199 7.839
19 0.366 0.275 7.197 7.839
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.839
22 0.366 0.275 7.198 7.839
23 0.366 0.275 7.199 7.840
24 0.365 0.274 7.202 7.841
25 0.366 0.275 7.198 7.839
26 0.367 0.275 7.198 7.839
27 0.366 0.275 7.198 7.838
28 0.365 0.274 7.201 7.841
29 0.367 0.275 7.196 7.838
30 0.366 0.275 7.196 7.838
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.838
33 0.366 0.275 7.197 7.839
34 0.366 0.274 7.197 7.837
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.198 7.838
37 0.366 0.274 7.199 7.839
38 0.366 0.273 7.198 7.837
39 0.366 0.274 7.199 7.839
40 0.366 0.274 7.199 7.839
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.366 0.274 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.200 7.840
49 0.377 0.223 7.215 7.815
50 0.375 0.214 7.210 7.800
51 0.355 0.239 7.167 7.761
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.212 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.217 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.797
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.201 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.154 0.614 0.349 2.118
66 1.138 0.620 0.342 2.100
67 1.137 0.739 0.338 2.214
68 1.172 0.626 0.351 2.149
69 0.147 0.644 0.000 0.791
70 0.147 0.640 0.000 0.787
71 0.155 0.624 0.000 0.779
72 0.155 0.624 0.000 0.779
73 0.522 0.695 0.113 1.330
--------------------------------------------------
tot 29.44 21.51 462.34 513.29
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 0.000 0.000 -0.000 -0.000
53 0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 0.000 0.000 -0.000 -0.000
56 0.000 0.000 -0.000 -0.000
57 0.000 0.000 -0.000 -0.000
58 0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 0.000 0.000 -0.000 -0.000
62 0.000 0.000 -0.000 -0.000
63 0.000 0.000 -0.000 -0.000
64 0.000 0.000 -0.000 -0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 0.000 0.000 -0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6573.425
User time (sec): 5157.834
System time (sec): 1415.590
Elapsed time (sec): 6579.633
Maximum memory used (kb): 220368.
Average memory used (kb): N/A
Minor page faults: 405447
Major page faults: 10
Voluntary context switches: 3701