vasp.5.4.1 24Jun15 (build Nov 25 2015 16:01:35) complex
executed on CrayXC-Intel date 2017.08.21 13:34:07
running on 96 total cores
distrk: each k-point on 24 cores, 4 groups
distr: one band on NCORES_PER_BAND= 6 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Zn 06Sep2000
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 have enabled k-point parallelism (KPAR>1). |
| This developmental code was originally written by Paul Kent at ORNL, |
| and carefully double checked in Vienna. |
| GW as well as linear response parallelism added by Martijn Marsman |
| and Georg Kresse. |
| Carefully verify results versus KPAR=1. |
| Report problems to Paul Kent and Vienna. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Zn 06Sep2000
VRHFIN =Zn: d10 p2
LEXCH = PE
EATOM = 1748.8345 eV, 128.5357 Ry
TITEL = PAW_PBE Zn 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 65.390; ZVAL = 12.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A)
ENMAX = 276.723; ENMIN = 207.542 eV
RCLOC = 1.828 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 575.892
DEXC = 0.000
RMAX = 2.347 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.324 radius for radial grids
RDEPT = 1.788 core radius for aug-charge
Atomic configuration
9 entries
n l j E occ.
1 0 0.50 -9524.6913 2.0000
2 0 0.50 -1158.1882 2.0000
2 1 1.50 -1003.8506 6.0000
3 0 0.50 -129.2194 2.0000
3 1 1.50 -83.3890 6.0000
3 2 2.50 -10.1410 10.0000
4 0 0.50 -5.9785 2.0000
4 1 0.50 -4.0817 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -10.1410010 23 2.300
2 -11.5015836 23 2.300
0 -5.9785163 23 2.300
0 1.1858015 23 2.300
1 -2.7211652 23 2.300
1 13.2444212 23 2.300
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 11.38, 22.75] = [ 36.24,144.96] Ry
Optimized for a Real-space Cutoff 1.39 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 8 11.376 46.356 0.27E-03 0.53E-04 0.10E-06
2 8 11.376 41.843 0.28E-03 0.56E-04 0.10E-06
0 9 11.376 48.958 0.76E-04 0.12E-03 0.19E-06
0 9 11.376 32.776 0.72E-04 0.11E-03 0.18E-06
1 9 11.376 17.787 0.48E-03 0.13E-03 0.16E-06
1 9 11.376 14.435 0.43E-03 0.12E-03 0.15E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry
Optimized for a Real-space Cutoff 1.00 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.387 20.381 0.39E-03 0.13E-02 0.15E-06
0 7 11.387 15.268 0.42E-03 0.14E-02 0.17E-06
1 6 11.387 5.964 0.41E-03 0.11E-02 0.17E-06
1 6 11.387 5.382 0.39E-03 0.87E-03 0.15E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 11.31, 22.82] = [ 35.82,145.81] Ry
Optimized for a Real-space Cutoff 1.16 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.310 187.594 0.35E-03 0.37E-03 0.44E-07
0 8 11.310 164.243 0.34E-03 0.37E-03 0.44E-07
1 7 11.310 67.533 0.33E-03 0.37E-03 0.88E-07
1 7 11.310 50.729 0.32E-03 0.36E-03 0.86E-07
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
PAW_PBE Zn 06Sep2000 :
energy of atom 1 EATOM=-1748.8345
kinetic energy error for atom= 0.0029 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 3 EATOM= -276.8230
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
POSCAR: Zn O
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 14
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.750- 57 2.15 57 2.15 58 2.15 56 2.15
2 0.500 0.500 0.781- 58 2.15 58 2.15 59 2.15 57 2.15
3 0.500 0.500 0.094- 41 2.15 41 2.15 45 2.15 39 2.15
4 0.000 0.000 0.812- 59 2.15 59 2.15 60 2.15 58 2.15
5 0.000 0.000 0.062- 45 2.15 45 2.15 47 2.15 41 2.15
6 0.000 0.000 0.125- 39 2.15 39 2.15 44 2.15 41 2.15
7 0.000 0.000 0.875- 61 2.15 61 2.15 62 2.15 60 2.15
8 0.500 0.500 0.906- 62 2.15 62 2.15 49 2.15 61 2.15
9 0.500 0.500 0.031- 47 2.15 47 2.15 43 2.15 45 2.15
10 0.000 0.000 0.938- 49 2.15 49 2.15 64 2.15 62 2.15
11 0.500 0.500 0.969- 64 2.15 64 2.15 43 2.15 49 2.15
12 0.500 0.500 0.844- 60 2.15 60 2.15 61 2.15 59 2.15
13 0.500 0.500 0.719- 56 2.15 56 2.15 57 2.15 55 2.15
14 0.000 0.000 0.312- 38 2.15 38 2.15 40 2.15 37 2.15
15 0.500 0.500 0.156- 44 2.15 44 2.15 48 2.15 39 2.15
16 0.000 0.000 0.375- 34 2.15 34 2.15 37 2.15 35 2.15
17 0.500 0.500 0.406- 35 2.15 35 2.15 36 2.15 34 2.15
18 0.500 0.500 0.281- 40 2.15 40 2.15 42 2.15 38 2.15
19 0.000 0.000 0.438- 36 2.15 36 2.15 33 2.15 35 2.15
20 0.500 0.500 0.469- 33 2.15 33 2.15 50 2.15 36 2.15
21 0.000 0.000 0.250- 42 2.15 42 2.15 46 2.15 40 2.15
22 0.000 0.000 0.500- 50 2.15 50 2.15 51 2.15 33 2.15
23 0.500 0.500 0.531- 51 2.15 51 2.15 52 2.15 50 2.15
24 0.500 0.500 0.219- 46 2.15 46 2.15 48 2.15 42 2.15
25 0.000 0.000 0.562- 52 2.15 52 2.15 53 2.15 51 2.15
26 0.500 0.500 0.594- 53 2.15 53 2.15 54 2.15 52 2.15
27 0.000 0.000 0.188- 48 2.15 48 2.15 44 2.15 46 2.15
28 0.000 0.000 0.625- 54 2.15 54 2.15 63 2.15 53 2.15
29 0.500 0.500 0.656- 63 2.15 63 2.15 54 2.15 55 2.15
30 0.500 0.500 0.344- 37 2.15 37 2.15 38 2.15 34 2.15
31 0.000 0.000 0.688- 55 2.15 55 2.15 63 2.15 56 2.15
32 0.000 0.000 0.000- 43 2.15 43 2.15 64 2.15 47 2.15
33 0.750 0.000 0.469- 20 2.15 20 2.15 22 2.15 19 2.15
34 0.250 0.500 0.375- 16 2.15 16 2.15 30 2.15 17 2.15
35 0.750 0.000 0.406- 17 2.15 17 2.15 19 2.15 16 2.15
36 0.250 0.500 0.438- 19 2.15 19 2.15 20 2.15 17 2.15
37 0.750 0.000 0.344- 30 2.15 30 2.15 14 2.15 16 2.15
38 0.250 0.500 0.312- 14 2.15 14 2.15 30 2.15 18 2.15
39 0.250 0.500 0.125- 6 2.15 6 2.15 15 2.15 3 2.15
40 0.750 0.000 0.281- 18 2.15 18 2.15 21 2.15 14 2.15
41 0.750 0.000 0.094- 3 2.15 3 2.15 6 2.15 5 2.15
42 0.250 0.500 0.250- 21 2.15 21 2.15 24 2.15 18 2.15
43 0.250 0.500 0.000- 32 2.15 32 2.15 9 2.15 11 2.15
44 0.750 0.000 0.156- 15 2.15 15 2.15 27 2.15 6 2.15
45 0.250 0.500 0.062- 5 2.15 5 2.15 9 2.15 3 2.15
46 0.750 0.000 0.219- 24 2.15 24 2.15 27 2.15 21 2.15
47 0.750 0.000 0.031- 9 2.15 9 2.15 32 2.15 5 2.15
48 0.250 0.500 0.188- 27 2.15 27 2.15 15 2.15 24 2.15
49 0.250 0.500 0.938- 10 2.15 10 2.15 11 2.15 8 2.15
50 0.250 0.500 0.500- 22 2.15 22 2.15 23 2.15 20 2.15
51 0.750 0.000 0.531- 23 2.15 23 2.15 25 2.15 22 2.15
52 0.250 0.500 0.562- 25 2.15 25 2.15 26 2.15 23 2.15
53 0.750 0.000 0.594- 26 2.15 26 2.15 28 2.15 25 2.15
54 0.250 0.500 0.625- 28 2.15 28 2.15 29 2.15 26 2.15
55 0.250 0.500 0.688- 31 2.15 31 2.15 13 2.15 29 2.15
56 0.750 0.000 0.719- 13 2.15 13 2.15 31 2.15 1 2.15
57 0.250 0.500 0.750- 1 2.15 1 2.15 13 2.15 2 2.15
58 0.750 0.000 0.781- 2 2.15 2 2.15 4 2.15 1 2.15
59 0.250 0.500 0.812- 4 2.15 4 2.15 12 2.15 2 2.15
60 0.750 0.000 0.844- 12 2.15 12 2.15 4 2.15 7 2.15
61 0.250 0.500 0.875- 7 2.15 7 2.15 12 2.15 8 2.15
62 0.750 0.000 0.906- 8 2.15 8 2.15 10 2.15 7 2.15
63 0.750 0.000 0.656- 29 2.15 29 2.15 31 2.15 28 2.15
64 0.750 0.000 0.969- 11 2.15 11 2.15 32 2.15 10 2.15
LATTYP: Found a simple orthorhombic cell.
ALAT = 3.5065124364
B/A-ratio = 1.4158315706
C/A-ratio = 16.0000000001
Lattice vectors:
A1 = ( 0.0000000000, -3.5065124364, 0.0000000000)
A2 = ( -4.9646310102, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, -56.1041989827)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1h.
The point group associated with its full space group is C_2v.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1h.
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatically generated k-point mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
3 -1.000000 180.000000 0.000000 0.000000 1.000000 -0.500000 -0.500000 -0.531250
4 1.000000 180.000000 1.000000 0.000000 0.000000 -0.500000 -0.500000 -0.531250
Subroutine IBZKPT returns following result:
===========================================
Found 16 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 2.000000
0.333333 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.166667 0.000000 2.000000
0.166667 0.166667 0.000000 4.000000
0.333333 0.166667 0.000000 4.000000
0.500000 0.166667 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.166667 0.333333 0.000000 4.000000
0.333333 0.333333 0.000000 4.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.166667 0.500000 0.000000 2.000000
0.333333 0.500000 0.000000 2.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033571 0.000000 0.000000 2.000000
0.067142 0.000000 0.000000 2.000000
0.100712 0.000000 0.000000 1.000000
0.000000 0.047531 0.000000 2.000000
0.033571 0.047531 0.000000 4.000000
0.067142 0.047531 0.000000 4.000000
0.100712 0.047531 0.000000 2.000000
0.000000 0.095061 0.000000 2.000000
0.033571 0.095061 0.000000 4.000000
0.067142 0.095061 0.000000 4.000000
0.100712 0.095061 0.000000 2.000000
0.000000 0.142592 0.000000 1.000000
0.033571 0.142592 0.000000 2.000000
0.067142 0.142592 0.000000 2.000000
0.100712 0.142592 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 16 k-points in BZ NKDIM = 16 number of bands NBANDS= 348
number of dos NEDOS = 301 number of ions NIONS = 64
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 430080
max r-space proj IRMAX = 5001 max aug-charges IRDMAX= 1933
dimension x,y,z NGX = 28 NGY = 20 NGZ = 768
dimension x,y,z NGXF= 28 NGYF= 20 NGZF= 768
support grid NGXF= 28 NGYF= 20 NGZF= 768
ions per type = 32 16 16
NGX,Y,Z is equivalent to a cutoff of 9.38, 9.48, 22.76 a.u.
NGXF,Y,Z is equivalent to a cutoff of 9.38, 9.48, 22.76 a.u.
I would recommend the setting:
dimension x,y,z NGX = 27 NGY = 19 NGZ = 307
SYSTEM = Name
POSCAR = Zn O
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = single 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 = 1 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 9.05 6.39102.29*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = T 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= 0 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = 0.1E-02 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 = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 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 =****** mass= -0.563E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 65.39 16.00 32.07
Ionic Valenz
ZVAL = 12.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 576.0000 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
ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 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 = 0.01
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.72E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 15.26 102.99
Fermi-wavevector in a.u.,A,eV,Ry = 1.372871 2.594350 25.643920 1.884775
Thomas-Fermi vector in A = 2.498439
Write flags
LWAVE = F write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = T write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT)
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Core level calculations are selected ICORELEVEL = 1
Exchange correlation treatment:
GGA = PS GGA type
LEXCH = 14 internal setting for exchange type
VOSKOWN= 0 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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 60
real space projection 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)
Gauss-broadening in eV SIGMA = 0.10
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 976.69
direct lattice vectors reciprocal lattice vectors
4.964631010 0.000000000 0.000000000 0.201424839 0.000000000 0.000000000
0.000000000 3.506512436 0.000000000 0.000000000 0.285183646 0.000000000
0.000000000 0.000000000 56.104198983 0.000000000 0.000000000 0.017823978
length of vectors
4.964631010 3.506512436 56.104198983 0.201424839 0.285183646 0.017823978
k-points in units of 2pi/SCALE and weight: Automatically generated k-point mesh
0.00000000 0.00000000 0.00000000 0.028
0.03357081 0.00000000 0.00000000 0.056
0.06714161 0.00000000 0.00000000 0.056
0.10071242 0.00000000 0.00000000 0.028
0.00000000 0.04753061 0.00000000 0.056
0.03357081 0.04753061 0.00000000 0.111
0.06714161 0.04753061 0.00000000 0.111
0.10071242 0.04753061 0.00000000 0.056
0.00000000 0.09506122 0.00000000 0.056
0.03357081 0.09506122 0.00000000 0.111
0.06714161 0.09506122 0.00000000 0.111
0.10071242 0.09506122 0.00000000 0.056
0.00000000 0.14259182 0.00000000 0.028
0.03357081 0.14259182 0.00000000 0.056
0.06714161 0.14259182 0.00000000 0.056
0.10071242 0.14259182 0.00000000 0.028
k-points in reciprocal lattice and weights: Automatically generated k-point mesh
0.00000000 0.00000000 0.00000000 0.028
0.16666667 0.00000000 0.00000000 0.056
0.33333333 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.028
0.00000000 0.16666667 0.00000000 0.056
0.16666667 0.16666667 0.00000000 0.111
0.33333333 0.16666667 0.00000000 0.111
0.50000000 0.16666667 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.056
0.16666667 0.33333333 0.00000000 0.111
0.33333333 0.33333333 0.00000000 0.111
0.50000000 0.33333333 0.00000000 0.056
0.00000000 0.50000000 0.00000000 0.028
0.16666667 0.50000000 0.00000000 0.056
0.33333333 0.50000000 0.00000000 0.056
0.50000000 0.50000000 0.00000000 0.028
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.75000000
0.50000000 0.50000000 0.78125000
0.50000000 0.50000000 0.09375000
0.00000000 0.00000000 0.81250000
0.00000000 0.00000000 0.06250000
0.00000000 0.00000000 0.12500000
0.00000000 0.00000000 0.87500000
0.50000000 0.50000000 0.90625000
0.50000000 0.50000000 0.03125000
0.00000000 0.00000000 0.93750000
0.50000000 0.50000000 0.96875000
0.50000000 0.50000000 0.84375000
0.50000000 0.50000000 0.71875000
0.00000000 0.00000000 0.31250000
0.50000000 0.50000000 0.15625000
0.00000000 0.00000000 0.37500000
0.50000000 0.50000000 0.40625000
0.50000000 0.50000000 0.28125000
0.00000000 0.00000000 0.43750000
0.50000000 0.50000000 0.46875000
0.00000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.50000000 0.50000000 0.53125000
0.50000000 0.50000000 0.21875000
0.00000000 0.00000000 0.56250000
0.50000000 0.50000000 0.59375000
0.00000000 0.00000000 0.18750000
0.00000000 0.00000000 0.62500000
0.50000000 0.50000000 0.65625000
0.50000000 0.50000000 0.34375000
0.00000000 0.00000000 0.68750000
0.00000000 0.00000000 0.00000000
0.75000000 0.00000000 0.46875000
0.25000000 0.50000000 0.37500000
0.75000000 0.00000000 0.40625000
0.25000000 0.50000000 0.43750000
0.75000000 0.00000000 0.34375000
0.25000000 0.50000000 0.31250000
0.25000000 0.50000000 0.12500000
0.75000000 0.00000000 0.28125000
0.75000000 0.00000000 0.09375000
0.25000000 0.50000000 0.25000000
0.25000000 0.50000000 0.00000000
0.75000000 0.00000000 0.15625000
0.25000000 0.50000000 0.06250000
0.75000000 0.00000000 0.21875000
0.75000000 0.00000000 0.03125000
0.25000000 0.50000000 0.18750000
0.25000000 0.50000000 0.93750000
0.25000000 0.50000000 0.50000000
0.75000000 0.00000000 0.53125000
0.25000000 0.50000000 0.56250000
0.75000000 0.00000000 0.59375000
0.25000000 0.50000000 0.62500000
0.25000000 0.50000000 0.68750000
0.75000000 0.00000000 0.71875000
0.25000000 0.50000000 0.75000000
0.75000000 0.00000000 0.78125000
0.25000000 0.50000000 0.81250000
0.75000000 0.00000000 0.84375000
0.25000000 0.50000000 0.87500000
0.75000000 0.00000000 0.90625000
0.75000000 0.00000000 0.65625000
0.75000000 0.00000000 0.96875000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 42.07814924
2.48231551 1.75325622 43.83140546
2.48231551 1.75325622 5.25976865
0.00000000 0.00000000 45.58466167
0.00000000 0.00000000 3.50651244
0.00000000 0.00000000 7.01302487
0.00000000 0.00000000 49.09117411
2.48231551 1.75325622 50.84443033
2.48231551 1.75325622 1.75325622
0.00000000 0.00000000 52.59768655
2.48231551 1.75325622 54.35094276
2.48231551 1.75325622 47.33791789
2.48231551 1.75325622 40.32489302
0.00000000 0.00000000 17.53256218
2.48231551 1.75325622 8.76628109
0.00000000 0.00000000 21.03907462
2.48231551 1.75325622 22.79233084
2.48231551 1.75325622 15.77930596
0.00000000 0.00000000 24.54558705
2.48231551 1.75325622 26.29884327
0.00000000 0.00000000 14.02604975
0.00000000 0.00000000 28.05209949
2.48231551 1.75325622 29.80535571
2.48231551 1.75325622 12.27279353
0.00000000 0.00000000 31.55861193
2.48231551 1.75325622 33.31186815
0.00000000 0.00000000 10.51953731
0.00000000 0.00000000 35.06512436
2.48231551 1.75325622 36.81838058
2.48231551 1.75325622 19.28581840
0.00000000 0.00000000 38.57163680
0.00000000 0.00000000 0.00000000
3.72347326 0.00000000 26.29884327
1.24115775 1.75325622 21.03907462
3.72347326 0.00000000 22.79233084
1.24115775 1.75325622 24.54558705
3.72347326 0.00000000 19.28581840
1.24115775 1.75325622 17.53256218
1.24115775 1.75325622 7.01302487
3.72347326 0.00000000 15.77930596
3.72347326 0.00000000 5.25976865
1.24115775 1.75325622 14.02604975
1.24115775 1.75325622 0.00000000
3.72347326 0.00000000 8.76628109
1.24115775 1.75325622 3.50651244
3.72347326 0.00000000 12.27279353
3.72347326 0.00000000 1.75325622
1.24115775 1.75325622 10.51953731
1.24115775 1.75325622 52.59768655
1.24115775 1.75325622 28.05209949
3.72347326 0.00000000 29.80535571
1.24115775 1.75325622 31.55861193
3.72347326 0.00000000 33.31186815
1.24115775 1.75325622 35.06512436
1.24115775 1.75325622 38.57163680
3.72347326 0.00000000 40.32489302
1.24115775 1.75325622 42.07814924
3.72347326 0.00000000 43.83140546
1.24115775 1.75325622 45.58466167
3.72347326 0.00000000 47.33791789
1.24115775 1.75325622 49.09117411
3.72347326 0.00000000 50.84443033
3.72347326 0.00000000 36.81838058
3.72347326 0.00000000 54.35094276
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 24739
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 24830
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 24886
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 24954
k-point 5 : 0.0000 0.1667 0.0000 plane waves: 24737
k-point 6 : 0.1667 0.1667 0.0000 plane waves: 24810
k-point 7 : 0.3333 0.1667 0.0000 plane waves: 24858
k-point 8 : 0.5000 0.1667 0.0000 plane waves: 24884
k-point 9 : 0.0000 0.3333 0.0000 plane waves: 24731
k-point 10 : 0.1667 0.3333 0.0000 plane waves: 24763
k-point 11 : 0.3333 0.3333 0.0000 plane waves: 24767
k-point 12 : 0.5000 0.3333 0.0000 plane waves: 24772
k-point 13 : 0.0000 0.5000 0.0000 plane waves: 24752
k-point 14 : 0.1667 0.5000 0.0000 plane waves: 24742
k-point 15 : 0.3333 0.5000 0.0000 plane waves: 24706
k-point 16 : 0.5000 0.5000 0.0000 plane waves: 24644
maximum and minimum number of plane-waves per node : 4190 4075
maximum number of plane-waves: 24954
maximum index in each direction:
IXMAX= 9 IYMAX= 6 IZMAX= 102
IXMIN= -9 IYMIN= -6 IZMIN= -102
WARNING: aliasing errors must be expected set NGX to 38 to avoid them
WARNING: aliasing errors must be expected set NGY to 26 to avoid them
NGZ is ok and might be reduce to 410
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
real space projection operators:
total allocation : 26192.50 KBytes
max/ min on nodes : 4732.75 3691.00
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 on root node 146148. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 11200. kBytes
fftplans : 3430. kBytes
grid : 5043. kBytes
one-center: 171. kBytes
wavefun : 96304. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 13 NGZ =205
(NGX = 28 NGY = 20 NGZ =768)
gives a total of 50635 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 576.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 979
Maximum index for augmentation-charges 324 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.179
Maximum number of real-space cells 5x 7x 1
Maximum number of reciprocal cells 2x 1x13
FEWALD executed in parallel
FEWALD: cpu time 0.0280: real time 0.0290
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0160
SETDIJ: cpu time 0.0040: real time 0.0049
EDDAV: cpu time 11.5407: real time 11.5469
DOS: cpu time 0.0040: real time 0.0053
--------------------------------------------
LOOP: cpu time 11.5727: real time 11.5986
eigenvalue-minimisations : 11144
total energy-change (2. order) : 0.6923379E+04 (-0.2395607E+05)
number of electron 576.0000000 magnetization
augmentation part 576.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21463.58121099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2505.73541030
PAW double counting = 55558.91300367 -61212.36517897
entropy T*S EENTRO = -0.01411978
eigenvalues EBANDS = 5036.84354909
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6923.37923335 eV
energy without entropy = 6923.39335313 energy(sigma->0) = 6923.38629324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 11.5367: real time 11.5452
DOS: cpu time 0.0080: real time 0.0064
--------------------------------------------
LOOP: cpu time 11.5487: real time 11.5619
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.5582162E+04 (-0.5349898E+04)
number of electron 576.0000000 magnetization
augmentation part 576.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21463.58121099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2505.73541030
PAW double counting = 55558.91300367 -61212.36517897
entropy T*S EENTRO = -0.04374795
eigenvalues EBANDS = -545.28888283
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1341.21717326 eV
energy without entropy = 1341.26092121 energy(sigma->0) = 1341.23904724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 11.9607: real time 11.9680
DOS: cpu time 0.0040: real time 0.0034
--------------------------------------------
LOOP: cpu time 11.9647: real time 11.9796
eigenvalue-minimisations : 11496
total energy-change (2. order) :-0.1440199E+04 (-0.1352281E+04)
number of electron 576.0000000 magnetization
augmentation part 576.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21463.58121099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2505.73541030
PAW double counting = 55558.91300367 -61212.36517897
entropy T*S EENTRO = -0.00754537
eigenvalues EBANDS = -1985.52382002
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.98156135 eV
energy without entropy = -98.97401598 energy(sigma->0) = -98.97778867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 12.7608: real time 12.7667
DOS: cpu time 0.0080: real time 0.0085
--------------------------------------------
LOOP: cpu time 12.7688: real time 12.8989
eigenvalue-minimisations : 12672
total energy-change (2. order) :-0.1854288E+03 (-0.1816451E+03)
number of electron 576.0000000 magnetization
augmentation part 576.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21463.58121099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2505.73541030
PAW double counting = 55558.91300367 -61212.36517897
entropy T*S EENTRO = -0.02218980
eigenvalues EBANDS = -2170.93797715
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.41036291 eV
energy without entropy = -284.38817311 energy(sigma->0) = -284.39926801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 12.5888: real time 12.5968
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.3880: real time 0.3889
MIXING: cpu time 0.0000: real time 0.0010
--------------------------------------------
LOOP: cpu time 12.9848: real time 17.3340
eigenvalue-minimisations : 12568
total energy-change (2. order) :-0.6268410E+01 (-0.6221101E+01)
number of electron 576.0050257 magnetization
augmentation part 253.6259841 magnetization
Broyden mixing:
rms(total) = 0.55025E+01 rms(broyden)= 0.55020E+01
rms(prec ) = 0.55316E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21463.58121099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2505.73541030
PAW double counting = 55558.91300367 -61212.36517897
entropy T*S EENTRO = -0.02280219
eigenvalues EBANDS = -2177.20577487
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -290.67877301 eV
energy without entropy = -290.65597083 energy(sigma->0) = -290.66737192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0027
EDDAV: cpu time 16.4490: real time 16.4614
DOS: cpu time 0.0080: real time 0.0067
CHARGE: cpu time 0.3840: real time 0.3861
MIXING: cpu time 0.0000: real time 0.0008
--------------------------------------------
LOOP: cpu time 16.8611: real time 20.2780
eigenvalue-minimisations : 17280
total energy-change (2. order) : 0.3464137E+02 (-0.1030377E+02)
number of electron 576.0049226 magnetization
augmentation part 254.1228374 magnetization
Broyden mixing:
rms(total) = 0.36232E+01 rms(broyden)= 0.36230E+01
rms(prec ) = 0.36254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
1.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21456.91508692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2517.39387140
PAW double counting = 60284.81011862 -65850.28419294
entropy T*S EENTRO = -0.00279854
eigenvalues EBANDS = -2248.88709219
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -256.03740054 eV
energy without entropy = -256.03460200 energy(sigma->0) = -256.03600127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0027
EDDAV: cpu time 12.5968: real time 12.6048
DOS: cpu time 0.0040: real time 0.0052
CHARGE: cpu time 0.3800: real time 0.3840
MIXING: cpu time 0.0040: real time 0.0008
--------------------------------------------
LOOP: cpu time 13.0088: real time 13.0198
eigenvalue-minimisations : 12152
total energy-change (2. order) :-0.2921167E+01 (-0.5592352E+01)
number of electron 576.0048759 magnetization
augmentation part 253.2035063 magnetization
Broyden mixing:
rms(total) = 0.21590E+01 rms(broyden)= 0.21589E+01
rms(prec ) = 0.21615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
1.1090 2.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21470.24174658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2519.14073531
PAW double counting = 64500.47960062 -70147.66392817
entropy T*S EENTRO = -0.00442364
eigenvalues EBANDS = -2158.51658541
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.95856785 eV
energy without entropy = -258.95414421 energy(sigma->0) = -258.95635603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0142
SETDIJ: cpu time 0.0000: real time 0.0022
EDDAV: cpu time 14.7409: real time 14.7492
DOS: cpu time 0.0040: real time 0.0041
CHARGE: cpu time 0.3840: real time 0.3851
MIXING: cpu time 0.0000: real time 0.0008
--------------------------------------------
LOOP: cpu time 15.1449: real time 15.1637
eigenvalue-minimisations : 15096
total energy-change (2. order) :-0.6498668E+00 (-0.1846725E+01)
number of electron 576.0049381 magnetization
augmentation part 254.1433296 magnetization
Broyden mixing:
rms(total) = 0.87489E+00 rms(broyden)= 0.87461E+00
rms(prec ) = 0.88509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4482
2.5778 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21374.37554663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2512.95022876
PAW double counting = 69708.21200385 -75393.09059541
entropy T*S EENTRO = -0.00760531
eigenvalues EBANDS = -2211.14469991
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259.60843461 eV
energy without entropy = -259.60082930 energy(sigma->0) = -259.60463195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0022
EDDAV: cpu time 14.7889: real time 14.7971
DOS: cpu time 0.0040: real time 0.0044
CHARGE: cpu time 0.3880: real time 0.3895
MIXING: cpu time 0.0000: real time 0.0009
--------------------------------------------
LOOP: cpu time 15.2009: real time 17.2706
eigenvalue-minimisations : 15096
total energy-change (2. order) : 0.1543136E+01 (-0.6111035E+00)
number of electron 576.0049044 magnetization
augmentation part 253.6318321 magnetization
Broyden mixing:
rms(total) = 0.18296E+00 rms(broyden)= 0.18274E+00
rms(prec ) = 0.18539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.5100 0.9293 0.9293 0.8021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21413.21848539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.91710470
PAW double counting = 71109.98846338 -76797.64540488
entropy T*S EENTRO = -0.00435941
eigenvalues EBANDS = -2171.95039696
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.06529852 eV
energy without entropy = -258.06093911 energy(sigma->0) = -258.06311882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0025
EDDAV: cpu time 13.6008: real time 13.6098
DOS: cpu time 0.0040: real time 0.0044
CHARGE: cpu time 0.3880: real time 0.3850
MIXING: cpu time 0.0000: real time 0.0009
--------------------------------------------
LOOP: cpu time 14.0129: real time 14.0482
eigenvalue-minimisations : 13280
total energy-change (2. order) :-0.1434655E+00 (-0.1825683E+00)
number of electron 576.0048956 magnetization
augmentation part 253.4799850 magnetization
Broyden mixing:
rms(total) = 0.13267E+00 rms(broyden)= 0.13254E+00
rms(prec ) = 0.13592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
2.4802 1.0126 1.0126 0.8166 0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21413.55924141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.94105317
PAW double counting = 71044.01725266 -76729.13501231
entropy T*S EENTRO = -0.00464707
eigenvalues EBANDS = -2174.31594907
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.20876400 eV
energy without entropy = -258.20411693 energy(sigma->0) = -258.20644047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0141
SETDIJ: cpu time 0.0000: real time 0.0028
EDDAV: cpu time 14.6889: real time 14.6972
DOS: cpu time 0.0040: real time 0.0040
CHARGE: cpu time 0.3880: real time 0.3858
MIXING: cpu time 0.0000: real time 0.0010
--------------------------------------------
LOOP: cpu time 15.0969: real time 15.1455
eigenvalue-minimisations : 15192
total energy-change (2. order) : 0.3238212E-01 (-0.1258887E-01)
number of electron 576.0048999 magnetization
augmentation part 253.5512594 magnetization
Broyden mixing:
rms(total) = 0.44383E-01 rms(broyden)= 0.44374E-01
rms(prec ) = 0.49399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
2.4165 0.8885 0.8885 1.0303 1.0303 0.8337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.01382812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.32949167
PAW double counting = 70997.65645630 -76681.42465611
entropy T*S EENTRO = -0.00481604
eigenvalues EBANDS = -2182.56680960
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17638188 eV
energy without entropy = -258.17156584 energy(sigma->0) = -258.17397386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0033
EDDAV: cpu time 13.6649: real time 13.6730
DOS: cpu time 0.0040: real time 0.0065
CHARGE: cpu time 0.3880: real time 0.3870
MIXING: cpu time 0.0000: real time 0.0010
--------------------------------------------
LOOP: cpu time 14.0769: real time 14.1564
eigenvalue-minimisations : 13968
total energy-change (2. order) :-0.9034111E-04 (-0.4504156E-02)
number of electron 576.0049020 magnetization
augmentation part 253.5946053 magnetization
Broyden mixing:
rms(total) = 0.39928E-01 rms(broyden)= 0.39922E-01
rms(prec ) = 0.44186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.2421 1.8509 1.0699 1.0699 0.7493 0.7493 0.7310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21404.15662327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.15514089
PAW double counting = 70915.39409886 -76598.29452262
entropy T*S EENTRO = -0.00499869
eigenvalues EBANDS = -2185.11734741
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17647222 eV
energy without entropy = -258.17147353 energy(sigma->0) = -258.17397287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0021
EDDAV: cpu time 16.7050: real time 16.7178
DOS: cpu time 0.0040: real time 0.0034
CHARGE: cpu time 0.3840: real time 0.3836
MIXING: cpu time 0.0000: real time 0.0011
--------------------------------------------
LOOP: cpu time 17.1131: real time 17.1301
eigenvalue-minimisations : 17760
total energy-change (2. order) : 0.2155922E-02 (-0.6314680E-03)
number of electron 576.0049028 magnetization
augmentation part 253.6109509 magnetization
Broyden mixing:
rms(total) = 0.31276E-01 rms(broyden)= 0.31275E-01
rms(prec ) = 0.34416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2704
2.4386 2.1390 1.4949 0.7977 0.7977 0.8026 0.8462 0.8462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21403.98293205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.09706934
PAW double counting = 70858.42633660 -76541.11982392
entropy T*S EENTRO = -0.00481202
eigenvalues EBANDS = -2185.43793428
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17431630 eV
energy without entropy = -258.16950428 energy(sigma->0) = -258.17191029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0022
EDDAV: cpu time 15.7010: real time 15.7116
DOS: cpu time 0.0040: real time 0.0052
CHARGE: cpu time 0.3840: real time 0.3849
MIXING: cpu time 0.0000: real time 0.0012
--------------------------------------------
LOOP: cpu time 16.1130: real time 16.5250
eigenvalue-minimisations : 16384
total energy-change (2. order) : 0.3620832E-02 (-0.5458209E-03)
number of electron 576.0049021 magnetization
augmentation part 253.5946579 magnetization
Broyden mixing:
rms(total) = 0.14959E-01 rms(broyden)= 0.14958E-01
rms(prec ) = 0.17521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
2.5378 2.5378 1.5688 0.8495 0.8495 0.8501 0.8501 0.8038 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.06984843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.24763188
PAW double counting = 70868.17462838 -76551.24778356
entropy T*S EENTRO = -0.00403325
eigenvalues EBANDS = -2183.11907051
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17069547 eV
energy without entropy = -258.16666221 energy(sigma->0) = -258.16867884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0038
EDDAV: cpu time 16.8971: real time 16.9093
DOS: cpu time 0.0080: real time 0.0051
CHARGE: cpu time 0.3840: real time 0.3872
MIXING: cpu time 0.0040: real time 0.0013
--------------------------------------------
LOOP: cpu time 17.3131: real time 18.4590
eigenvalue-minimisations : 17496
total energy-change (2. order) : 0.1054776E-02 (-0.5376614E-03)
number of electron 576.0049015 magnetization
augmentation part 253.5828284 magnetization
Broyden mixing:
rms(total) = 0.55268E-02 rms(broyden)= 0.55204E-02
rms(prec ) = 0.78784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
2.5674 2.5674 1.6253 1.0452 1.0452 0.8768 0.8768 0.7893 0.7893 0.7178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.24724629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.32851124
PAW double counting = 70845.93906982 -76529.07813673
entropy T*S EENTRO = -0.00319287
eigenvalues EBANDS = -2181.95642588
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16964069 eV
energy without entropy = -258.16644781 energy(sigma->0) = -258.16804425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0142
SETDIJ: cpu time 0.0000: real time 0.0028
EDDAV: cpu time 13.7609: real time 13.7672
DOS: cpu time 0.0040: real time 0.0038
CHARGE: cpu time 0.3880: real time 0.3875
MIXING: cpu time 0.0000: real time 0.0015
--------------------------------------------
LOOP: cpu time 14.1689: real time 14.1999
eigenvalue-minimisations : 13792
total energy-change (2. order) :-0.1868234E-03 (-0.6210465E-03)
number of electron 576.0049013 magnetization
augmentation part 253.5797441 magnetization
Broyden mixing:
rms(total) = 0.12314E-01 rms(broyden)= 0.12313E-01
rms(prec ) = 0.12995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1996
2.3959 2.3959 1.8305 1.0967 1.0967 0.8930 0.8930 0.7940 0.7940 0.7007
0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.16297433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.32899223
PAW double counting = 70851.02631917 -76534.13537822
entropy T*S EENTRO = -0.00275730
eigenvalues EBANDS = -2182.07180910
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16982751 eV
energy without entropy = -258.16707021 energy(sigma->0) = -258.16844886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0023
EDDAV: cpu time 12.4888: real time 12.4981
DOS: cpu time 0.0040: real time 0.0035
CHARGE: cpu time 0.3920: real time 0.3913
MIXING: cpu time 0.0000: real time 0.0015
--------------------------------------------
LOOP: cpu time 12.9048: real time 12.9180
eigenvalue-minimisations : 12072
total energy-change (2. order) :-0.2240318E-03 (-0.2671752E-03)
number of electron 576.0049013 magnetization
augmentation part 253.5782180 magnetization
Broyden mixing:
rms(total) = 0.15945E-01 rms(broyden)= 0.15944E-01
rms(prec ) = 0.16459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1193
2.4245 2.3059 2.0075 1.0900 1.0900 0.8836 0.8836 0.7969 0.7969 0.6982
0.3626 0.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.08561484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.32568147
PAW double counting = 70853.73080381 -76536.83142815
entropy T*S EENTRO = -0.00272126
eigenvalues EBANDS = -2182.15455260
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17005154 eV
energy without entropy = -258.16733028 energy(sigma->0) = -258.16869091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0028
EDDAV: cpu time 14.6089: real time 14.6171
DOS: cpu time 0.0000: real time 0.0023
CHARGE: cpu time 0.3880: real time 0.3889
MIXING: cpu time 0.0040: real time 0.0017
--------------------------------------------
LOOP: cpu time 15.0209: real time 17.8835
eigenvalue-minimisations : 14856
total energy-change (2. order) : 0.1639483E-04 (-0.4187598E-05)
number of electron 576.0049012 magnetization
augmentation part 253.5774112 magnetization
Broyden mixing:
rms(total) = 0.17221E-01 rms(broyden)= 0.17221E-01
rms(prec ) = 0.17667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1119
2.5685 2.2161 1.9412 0.6107 1.1007 1.1007 0.8903 0.8903 0.7940 0.7940
0.6989 0.4247 0.4247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.16238620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.33131364
PAW double counting = 70855.75304649 -76538.88289195
entropy T*S EENTRO = -0.00266984
eigenvalues EBANDS = -2182.05422732
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17003515 eV
energy without entropy = -258.16736531 energy(sigma->0) = -258.16870023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0141
SETDIJ: cpu time 0.0000: real time 0.0024
EDDAV: cpu time 12.2888: real time 12.2945
DOS: cpu time 0.0040: real time 0.0024
CHARGE: cpu time 0.3840: real time 0.3858
MIXING: cpu time 0.0000: real time 0.0018
--------------------------------------------
LOOP: cpu time 12.6928: real time 17.6501
eigenvalue-minimisations : 12008
total energy-change (2. order) :-0.2908811E-05 (-0.3256918E-05)
number of electron 576.0049012 magnetization
augmentation part 253.5769004 magnetization
Broyden mixing:
rms(total) = 0.17904E-01 rms(broyden)= 0.17904E-01
rms(prec ) = 0.18336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.6068 2.4443 1.6547 0.6746 1.0704 1.0704 0.9041 0.9041 0.7796 0.7796
0.6576 0.6576 0.3390 0.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.16303568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.33140107
PAW double counting = 70855.65162264 -76538.78116136
entropy T*S EENTRO = -0.00266994
eigenvalues EBANDS = -2182.05397482
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17003806 eV
energy without entropy = -258.16736812 energy(sigma->0) = -258.16870309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0022
EDDAV: cpu time 11.6727: real time 11.6786
DOS: cpu time 0.0000: real time 0.0025
CHARGE: cpu time 0.3880: real time 0.3855
MIXING: cpu time 0.0000: real time 0.0019
--------------------------------------------
LOOP: cpu time 12.0808: real time 13.6483
eigenvalue-minimisations : 10952
total energy-change (2. order) : 0.2473727E-04 (-0.5737450E-06)
number of electron 576.0049012 magnetization
augmentation part 253.5762323 magnetization
Broyden mixing:
rms(total) = 0.18821E-01 rms(broyden)= 0.18821E-01
rms(prec ) = 0.19201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
2.6650 2.3870 1.0101 1.3788 1.3788 1.5023 1.0217 1.0217 0.8750 0.8750
0.8077 0.8077 0.7518 0.3073 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.23438510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.33330700
PAW double counting = 70855.12729286 -76538.28148711
entropy T*S EENTRO = -0.00261327
eigenvalues EBANDS = -2181.95990773
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17001332 eV
energy without entropy = -258.16740005 energy(sigma->0) = -258.16870669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0023
EDDAV: cpu time 16.7130: real time 16.7262
DOS: cpu time 0.0080: real time 0.0047
CHARGE: cpu time 0.3840: real time 0.3877
MIXING: cpu time 0.0040: real time 0.0020
--------------------------------------------
LOOP: cpu time 17.1291: real time 24.4770
eigenvalue-minimisations : 17312
total energy-change (2. order) :-0.8699929E-04 (-0.3993073E-04)
number of electron 576.0049011 magnetization
augmentation part 253.5726067 magnetization
Broyden mixing:
rms(total) = 0.29370E-01 rms(broyden)= 0.29370E-01
rms(prec ) = 0.29529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
3.0307 2.6934 2.3428 1.1908 1.5646 1.5646 1.0486 1.0486 0.8177 0.8177
0.8955 0.8955 0.8411 0.8411 0.3027 0.3027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.35607307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.33304444
PAW double counting = 70876.36071739 -76559.64215156
entropy T*S EENTRO = -0.00227148
eigenvalues EBANDS = -2181.71114607
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17010032 eV
energy without entropy = -258.16782884 energy(sigma->0) = -258.16896458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0025
EDDAV: cpu time 17.6691: real time 17.6837
DOS: cpu time 0.0040: real time 0.0043
CHARGE: cpu time 0.3840: real time 0.3862
MIXING: cpu time 0.0040: real time 0.0021
--------------------------------------------
LOOP: cpu time 18.0851: real time 18.1015
eigenvalue-minimisations : 18544
total energy-change (2. order) :-0.1850575E-03 (-0.4656152E-04)
number of electron 576.0049010 magnetization
augmentation part 253.5663160 magnetization
Broyden mixing:
rms(total) = 0.43577E-01 rms(broyden)= 0.43577E-01
rms(prec ) = 0.43649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
3.6806 2.4499 2.4499 1.2929 1.7200 1.7200 1.1877 1.1877 0.8200 0.8200
0.8959 0.8959 0.8140 0.8140 0.7523 0.3041 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.61308778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.34602081
PAW double counting = 70887.53697153 -76570.94054358
entropy T*S EENTRO = -0.00179640
eigenvalues EBANDS = -2181.34563000
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17028538 eV
energy without entropy = -258.16848898 energy(sigma->0) = -258.16938718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0035
EDDAV: cpu time 14.7169: real time 14.7283
DOS: cpu time 0.0040: real time 0.0041
CHARGE: cpu time 0.3840: real time 0.3854
MIXING: cpu time 0.0040: real time 0.0023
--------------------------------------------
LOOP: cpu time 15.1289: real time 15.1441
eigenvalue-minimisations : 15136
total energy-change (2. order) :-0.4198246E-03 (-0.1377314E-03)
number of electron 576.0049009 magnetization
augmentation part 253.5622263 magnetization
Broyden mixing:
rms(total) = 0.55767E-01 rms(broyden)= 0.55767E-01
rms(prec ) = 0.55849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
3.8253 2.4431 2.4431 1.3094 1.7412 1.7412 1.2032 1.2032 0.8206 0.8206
0.9042 0.9042 0.7571 0.8014 0.8014 0.3046 0.3046 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.61613738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.34538752
PAW double counting = 70895.71327166 -76579.11983872
entropy T*S EENTRO = -0.00166641
eigenvalues EBANDS = -2181.33950190
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17070520 eV
energy without entropy = -258.16903879 energy(sigma->0) = -258.16987200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0141
SETDIJ: cpu time 0.0000: real time 0.0020
EDDAV: cpu time 12.5688: real time 12.5805
DOS: cpu time 0.0040: real time 0.0032
CHARGE: cpu time 0.3880: real time 0.3879
MIXING: cpu time 0.0040: real time 0.0024
--------------------------------------------
LOOP: cpu time 12.9848: real time 13.3122
eigenvalue-minimisations : 12152
total energy-change (2. order) :-0.1239489E-03 (-0.3198819E-04)
number of electron 576.0049009 magnetization
augmentation part 253.5605801 magnetization
Broyden mixing:
rms(total) = 0.61323E-01 rms(broyden)= 0.61323E-01
rms(prec ) = 0.61406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1998
3.9118 2.4362 2.4362 1.3200 1.7622 1.7622 1.1888 1.1888 0.8197 0.8197
0.9030 0.9030 0.7511 0.7980 0.7980 0.3046 0.3046 0.1939 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.62495545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.34518786
PAW double counting = 70896.65489693 -76580.06903849
entropy T*S EENTRO = -0.00164630
eigenvalues EBANDS = -2181.32305373
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17082915 eV
energy without entropy = -258.16918285 energy(sigma->0) = -258.17000600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0141
SETDIJ: cpu time 0.0000: real time 0.0019
EDDAV: cpu time 15.6010: real time 15.6115
DOS: cpu time 0.0000: real time 0.0035
CHARGE: cpu time 0.3920: real time 0.3904
MIXING: cpu time 0.0040: real time 0.0026
--------------------------------------------
LOOP: cpu time 16.0170: real time 16.6258
eigenvalue-minimisations : 15936
total energy-change (2. order) :-0.1033462E-03 (-0.1735078E-05)
number of electron 576.0049008 magnetization
augmentation part 253.5597703 magnetization
Broyden mixing:
rms(total) = 0.63949E-01 rms(broyden)= 0.63949E-01
rms(prec ) = 0.64035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
4.1173 2.5010 2.5010 1.2514 1.2514 1.6529 1.6529 1.2174 1.2174 0.8237
0.8237 0.8710 0.8710 0.8329 0.8329 0.7414 0.4731 0.4731 0.3032 0.3032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.66946630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.34701294
PAW double counting = 70896.94395312 -76580.37610659
entropy T*S EENTRO = -0.00164064
eigenvalues EBANDS = -2181.26246505
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17093250 eV
energy without entropy = -258.16929186 energy(sigma->0) = -258.17011218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0142
SETDIJ: cpu time 0.0000: real time 0.0023
EDDAV: cpu time 14.7409: real time 14.7500
DOS: cpu time 0.0040: real time 0.0035
CHARGE: cpu time 0.3840: real time 0.3848
MIXING: cpu time 0.0040: real time 0.0027
--------------------------------------------
LOOP: cpu time 15.1489: real time 15.1777
eigenvalue-minimisations : 15232
total energy-change (2. order) : 0.8224657E-03 (-0.5376417E-04)
number of electron 576.0049010 magnetization
augmentation part 253.5660733 magnetization
Broyden mixing:
rms(total) = 0.44400E-01 rms(broyden)= 0.44400E-01
rms(prec ) = 0.44470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2098
4.1153 2.5048 2.5048 1.6365 1.6365 1.4278 1.4278 1.2131 1.2131 0.8213
0.8213 0.8765 0.8765 0.8029 0.8029 0.5963 0.5963 0.5678 0.3033 0.3033
0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.39531178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.33774012
PAW double counting = 70886.01282986 -76569.30292169
entropy T*S EENTRO = -0.00167186
eigenvalues EBANDS = -2181.66855472
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.17011003 eV
energy without entropy = -258.16843817 energy(sigma->0) = -258.16927410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0060
EDDAV: cpu time 15.5570: real time 15.5673
DOS: cpu time 0.0040: real time 0.0047
CHARGE: cpu time 0.3880: real time 0.3879
MIXING: cpu time 0.0000: real time 0.0028
--------------------------------------------
LOOP: cpu time 15.9730: real time 15.9896
eigenvalue-minimisations : 16192
total energy-change (2. order) : 0.3141314E-03 (-0.5612199E-04)
number of electron 576.0049011 magnetization
augmentation part 253.5715815 magnetization
Broyden mixing:
rms(total) = 0.31249E-01 rms(broyden)= 0.31249E-01
rms(prec ) = 0.31306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
4.2733 2.4234 2.4234 1.5880 1.5880 1.4684 1.4684 1.1642 1.1642 0.8225
0.8225 0.8657 0.8657 0.8977 0.8977 0.7268 0.6068 0.6068 0.4485 0.4485
0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.26935919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.33278546
PAW double counting = 70880.06996870 -76563.31601610
entropy T*S EENTRO = -0.00170796
eigenvalues EBANDS = -2181.83324684
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16979590 eV
energy without entropy = -258.16808794 energy(sigma->0) = -258.16894192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0034
EDDAV: cpu time 13.9169: real time 13.9231
DOS: cpu time 0.0040: real time 0.0039
CHARGE: cpu time 0.3840: real time 0.3868
MIXING: cpu time 0.0040: real time 0.0029
--------------------------------------------
LOOP: cpu time 14.3289: real time 14.3411
eigenvalue-minimisations : 14104
total energy-change (2. order) :-0.1612853E-03 (-0.1479789E-04)
number of electron 576.0049011 magnetization
augmentation part 253.5699150 magnetization
Broyden mixing:
rms(total) = 0.35023E-01 rms(broyden)= 0.35023E-01
rms(prec ) = 0.35082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
4.6206 1.7297 1.7297 2.5464 2.5464 1.3566 1.3566 1.2841 0.7946 0.7946
0.8878 0.8878 0.8228 0.8228 0.9756 0.8667 0.8667 0.6217 0.6217 0.5218
0.5218 0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.38893329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.33695769
PAW double counting = 70882.17593993 -76565.47574828
entropy T*S EENTRO = -0.00166708
eigenvalues EBANDS = -2181.66428619
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16995719 eV
energy without entropy = -258.16829011 energy(sigma->0) = -258.16912365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0141
SETDIJ: cpu time 0.0000: real time 0.0019
EDDAV: cpu time 15.3770: real time 15.3889
DOS: cpu time 0.0040: real time 0.0039
CHARGE: cpu time 0.3840: real time 0.3842
MIXING: cpu time 0.0040: real time 0.0031
--------------------------------------------
LOOP: cpu time 15.7890: real time 15.8031
eigenvalue-minimisations : 15904
total energy-change (2. order) : 0.3214709E-03 (-0.1862812E-04)
number of electron 576.0049012 magnetization
augmentation part 253.5739051 magnetization
Broyden mixing:
rms(total) = 0.20517E-01 rms(broyden)= 0.20517E-01
rms(prec ) = 0.20569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
4.7492 1.8055 1.8055 2.5477 2.5477 1.3973 1.3973 1.2001 1.2001 1.1322
1.1322 0.9828 0.8580 0.8580 0.8264 0.8264 0.7689 0.6725 0.5812 0.5812
0.4826 0.4826 0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.20593714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.32946157
PAW double counting = 70875.97658918 -76559.22011567
entropy T*S EENTRO = -0.00163629
eigenvalues EBANDS = -2181.89577740
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16963572 eV
energy without entropy = -258.16799943 energy(sigma->0) = -258.16881757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0141
SETDIJ: cpu time 0.0000: real time 0.0019
EDDAV: cpu time 15.1850: real time 15.1928
DOS: cpu time 0.0040: real time 0.0057
CHARGE: cpu time 0.3880: real time 0.3847
MIXING: cpu time 0.0000: real time 0.0032
--------------------------------------------
LOOP: cpu time 15.5930: real time 15.6981
eigenvalue-minimisations : 15560
total energy-change (2. order) : 0.2003892E-03 (-0.6421669E-04)
number of electron 576.0049014 magnetization
augmentation part 253.5810911 magnetization
Broyden mixing:
rms(total) = 0.63046E-02 rms(broyden)= 0.63039E-02
rms(prec ) = 0.63450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
4.8502 1.7817 1.7817 2.5082 2.5082 1.6224 1.6224 1.2934 1.2934 1.1241
1.1241 0.9392 0.8725 0.8725 0.8161 0.8161 0.7717 0.5763 0.5763 0.5788
0.5788 0.5143 0.5143 0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.96754063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.31856684
PAW double counting = 70864.35028363 -76547.52092929
entropy T*S EENTRO = -0.00161210
eigenvalues EBANDS = -2182.19598381
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16943533 eV
energy without entropy = -258.16782323 energy(sigma->0) = -258.16862928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0142
SETDIJ: cpu time 0.0040: real time 0.0029
EDDAV: cpu time 14.8929: real time 14.9031
DOS: cpu time 0.0080: real time 0.0052
CHARGE: cpu time 0.3840: real time 0.3866
MIXING: cpu time 0.0040: real time 0.0034
--------------------------------------------
LOOP: cpu time 15.3090: real time 15.3224
eigenvalue-minimisations : 15152
total energy-change (2. order) :-0.3245263E-04 (-0.2055240E-04)
number of electron 576.0049014 magnetization
augmentation part 253.5809583 magnetization
Broyden mixing:
rms(total) = 0.82609E-02 rms(broyden)= 0.82609E-02
rms(prec ) = 0.82826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
6.2433 1.7719 1.7719 2.6975 2.4708 1.8803 1.8803 1.3775 1.3775 0.8906
0.8906 0.9767 0.9439 0.9439 0.8442 0.8442 0.8209 0.8209 0.7280 0.7280
0.5680 0.5680 0.4932 0.4932 0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21407.02492192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.32007431
PAW double counting = 70865.32772451 -76548.53600362
entropy T*S EENTRO = -0.00154835
eigenvalues EBANDS = -2182.10257274
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16946778 eV
energy without entropy = -258.16791943 energy(sigma->0) = -258.16869361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0023
EDDAV: cpu time 16.8091: real time 16.8208
DOS: cpu time 0.0040: real time 0.0037
CHARGE: cpu time 0.3880: real time 0.3904
MIXING: cpu time 0.0040: real time 0.0035
--------------------------------------------
LOOP: cpu time 17.2251: real time 17.7280
eigenvalue-minimisations : 17312
total energy-change (2. order) :-0.5433554E-05 (-0.2453006E-05)
number of electron 576.0049014 magnetization
augmentation part 253.5808991 magnetization
Broyden mixing:
rms(total) = 0.11441E-01 rms(broyden)= 0.11441E-01
rms(prec ) = 0.11454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
6.6943 1.7730 1.7730 2.7913 2.5325 1.8589 1.8589 1.4650 1.4650 1.0128
1.0128 1.0074 0.9148 0.9148 0.8363 0.8363 0.8371 0.8371 0.7549 0.5639
0.5639 0.5986 0.5986 0.4994 0.4994 0.3033 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.97787318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.31647048
PAW double counting = 70866.90935326 -76550.11251295
entropy T*S EENTRO = -0.00147415
eigenvalues EBANDS = -2182.15121670
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16947321 eV
energy without entropy = -258.16799906 energy(sigma->0) = -258.16873614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0019
EDDAV: cpu time 14.0089: real time 14.0201
DOS: cpu time 0.0040: real time 0.0029
CHARGE: cpu time 0.3920: real time 0.3903
MIXING: cpu time 0.0040: real time 0.0037
--------------------------------------------
LOOP: cpu time 14.4289: real time 14.4417
eigenvalue-minimisations : 14224
total energy-change (2. order) : 0.7707422E-06 (-0.6950781E-05)
number of electron 576.0049014 magnetization
augmentation part 253.5811443 magnetization
Broyden mixing:
rms(total) = 0.11673E-01 rms(broyden)= 0.11673E-01
rms(prec ) = 0.11685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
6.7812 1.7735 1.7735 2.6695 2.6695 1.7431 1.7431 1.5526 1.5526 1.0749
1.0749 1.0409 0.8784 0.8784 0.8313 0.8313 0.8408 0.8408 0.7624 0.5660
0.5660 0.5722 0.5722 0.4966 0.4966 0.3033 0.3033 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.93848693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.31483373
PAW double counting = 70867.85501794 -76551.03786812
entropy T*S EENTRO = -0.00145640
eigenvalues EBANDS = -2182.20929269
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16947244 eV
energy without entropy = -258.16801604 energy(sigma->0) = -258.16874424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0142
SETDIJ: cpu time 0.0000: real time 0.0022
EDDAV: cpu time 12.2848: real time 12.2909
DOS: cpu time 0.0040: real time 0.0039
CHARGE: cpu time 0.3880: real time 0.3899
MIXING: cpu time 0.0040: real time 0.0039
--------------------------------------------
LOOP: cpu time 12.6968: real time 12.7889
eigenvalue-minimisations : 12024
total energy-change (2. order) : 0.3012537E-06 (-0.1943409E-05)
number of electron 576.0049014 magnetization
augmentation part 253.5812873 magnetization
Broyden mixing:
rms(total) = 0.11837E-01 rms(broyden)= 0.11837E-01
rms(prec ) = 0.11849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
6.8483 1.7754 1.7754 2.6272 2.6272 1.7669 1.7669 1.5260 1.5260 1.0643
1.0643 1.0383 0.9035 0.9035 0.8340 0.8340 0.8372 0.8372 0.7649 0.5675
0.5675 0.5709 0.5709 0.4946 0.4946 0.3033 0.3033 0.3971 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.92582668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.31427524
PAW double counting = 70868.28970574 -76551.46564601
entropy T*S EENTRO = -0.00145334
eigenvalues EBANDS = -2182.22830712
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16947214 eV
energy without entropy = -258.16801880 energy(sigma->0) = -258.16874547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0019
EDDAV: cpu time 11.1687: real time 11.1760
DOS: cpu time 0.0040: real time 0.0065
CHARGE: cpu time 0.3960: real time 0.3936
MIXING: cpu time 0.0040: real time 0.0040
--------------------------------------------
LOOP: cpu time 11.5927: real time 11.6268
eigenvalue-minimisations : 10088
total energy-change (2. order) : 0.1593544E-04 (-0.4397936E-06)
number of electron 576.0049014 magnetization
augmentation part 253.5818590 magnetization
Broyden mixing:
rms(total) = 0.94638E-02 rms(broyden)= 0.94638E-02
rms(prec ) = 0.94742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
6.9395 2.8219 1.7789 1.7789 2.4438 1.8235 1.8235 1.4529 1.4529 1.2600
1.2600 1.0036 0.9343 0.9343 0.8300 0.8300 0.8535 0.8535 0.8016 0.8016
0.7696 0.5753 0.5753 0.3033 0.3033 0.5642 0.5642 0.5102 0.5102 0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.90072155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.31337620
PAW double counting = 70866.92493396 -76550.08804392
entropy T*S EENTRO = -0.00146157
eigenvalues EBANDS = -2182.26531936
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16945620 eV
energy without entropy = -258.16799463 energy(sigma->0) = -258.16872542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0033
EDDAV: cpu time 15.0169: real time 15.0273
DOS: cpu time 0.0040: real time 0.0047
CHARGE: cpu time 0.3920: real time 0.3906
MIXING: cpu time 0.0040: real time 0.0043
--------------------------------------------
LOOP: cpu time 15.4370: real time 16.0817
eigenvalue-minimisations : 15368
total energy-change (2. order) : 0.1911908E-04 (-0.4627225E-05)
number of electron 576.0049015 magnetization
augmentation part 253.5836014 magnetization
Broyden mixing:
rms(total) = 0.50222E-02 rms(broyden)= 0.50222E-02
rms(prec ) = 0.50290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
7.2049 1.7796 1.7796 2.5649 2.5649 2.1237 1.8725 1.8725 1.7198 1.2037
1.2037 1.1213 1.1213 1.0209 0.8257 0.8257 0.8739 0.8739 0.8021 0.8021
0.5759 0.5759 0.7429 0.6131 0.6131 0.3033 0.3033 0.4983 0.4983 0.4892
0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.84418279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.31172265
PAW double counting = 70864.21267972 -76547.33950644
entropy T*S EENTRO = -0.00146978
eigenvalues EBANDS = -2182.35646047
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16943709 eV
energy without entropy = -258.16796731 energy(sigma->0) = -258.16870220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 0.0160: real time 0.0141
SETDIJ: cpu time 0.0000: real time 0.0019
EDDAV: cpu time 13.8169: real time 13.8236
DOS: cpu time 0.0040: real time 0.0064
CHARGE: cpu time 0.3880: real time 0.3907
MIXING: cpu time 0.0040: real time 0.0045
--------------------------------------------
LOOP: cpu time 14.2329: real time 14.2481
eigenvalue-minimisations : 13920
total energy-change (2. order) : 0.1404871E-05 (-0.1510468E-05)
number of electron 576.0049015 magnetization
augmentation part 253.5842958 magnetization
Broyden mixing:
rms(total) = 0.45938E-02 rms(broyden)= 0.45938E-02
rms(prec ) = 0.45981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
7.2877 1.7800 1.7800 2.6488 2.6488 2.4004 1.9668 1.9668 1.1974 1.1974
1.4043 1.0846 1.0846 1.0987 0.8803 0.8803 0.8254 0.8254 0.8088 0.8088
0.7548 0.5760 0.5760 0.5844 0.5844 0.3033 0.3033 0.5223 0.5223 0.4847
0.4847 0.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.80721596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.30871417
PAW double counting = 70865.90283134 -76549.02063181
entropy T*S EENTRO = -0.00145243
eigenvalues EBANDS = -2182.39946102
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16943568 eV
energy without entropy = -258.16798325 energy(sigma->0) = -258.16870946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0019
EDDAV: cpu time 12.6568: real time 12.6665
DOS: cpu time 0.0080: real time 0.0063
CHARGE: cpu time 0.3880: real time 0.3889
MIXING: cpu time 0.0040: real time 0.0047
--------------------------------------------
LOOP: cpu time 13.0768: real time 14.1034
eigenvalue-minimisations : 12136
total energy-change (2. order) : 0.2286135E-05 (-0.5972861E-06)
number of electron 576.0049015 magnetization
augmentation part 253.5848629 magnetization
Broyden mixing:
rms(total) = 0.33335E-02 rms(broyden)= 0.33335E-02
rms(prec ) = 0.33363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
7.5794 1.7802 1.7802 2.5689 2.5689 2.5618 2.1323 2.1323 1.4949 1.1554
1.1554 1.1257 1.1257 0.7632 0.7632 0.9598 0.9134 0.9134 0.8159 0.8159
0.7948 0.7948 0.5788 0.5788 0.7196 0.3033 0.3033 0.5350 0.5350 0.5345
0.5345 0.5116 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.78460478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.30736684
PAW double counting = 70865.59167304 -76548.70152761
entropy T*S EENTRO = -0.00145177
eigenvalues EBANDS = -2182.42866916
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16943339 eV
energy without entropy = -258.16798162 energy(sigma->0) = -258.16870751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 0.0120: real time 0.0141
SETDIJ: cpu time 0.0040: real time 0.0024
EDDAV: cpu time 9.3326: real time 9.3396
DOS: cpu time 0.0040: real time 0.0048
--------------------------------------------
LOOP: cpu time 9.3846: real time 9.3955
eigenvalue-minimisations : 8080
total energy-change (2. order) :-0.3449386E-06 (-0.2694230E-06)
number of electron 576.0049015 magnetization
augmentation part 253.5848629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2945.06998248
Ewald energy TEWEN = -43691.43788559
-Hartree energ DENC = -21406.79002227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2516.30777013
PAW double counting = 70866.25781546 -76549.36477081
entropy T*S EENTRO = -0.00145237
eigenvalues EBANDS = -2182.42655392
atomic energy EATOM = 67244.21568314
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.16943374 eV
energy without entropy = -258.16798137 energy(sigma->0) = -258.16870755
--------------------------------------------------------------------------------------------------------
the core state eigenenergies are
1- 1s -9519.1945 2s -1152.8890 2p -998.5265 3s -123.8283 3p -77.9870
2- 1s -9519.1935 2s -1152.8879 2p -998.5255 3s -123.8273 3p -77.9860
3- 1s -9516.7918 2s -1150.2041 2p -995.8627 3s -121.5553 3p -75.7379
4- 1s -9519.1898 2s -1152.8843 2p -998.5218 3s -123.8241 3p -77.9828
5- 1s -9516.8185 2s -1150.2311 2p -995.8897 3s -121.5828 3p -75.7654
6- 1s -9516.7726 2s -1150.1848 2p -995.8434 3s -121.5358 3p -75.7184
7- 1s -9519.1745 2s -1152.8691 2p -998.5066 3s -123.8097 3p -77.9684
8- 1s -9519.1649 2s -1152.8592 2p -998.4968 3s -123.7996 3p -77.9583
9- 1s -9516.8829 2s -1150.2961 2p -995.9547 3s -121.6459 3p -75.8285
10- 1s -9519.1297 2s -1152.8229 2p -998.4605 3s -123.7638 3p -77.9225
11- 1s -9518.6356 2s -1152.2551 2p -997.8988 3s -123.2751 3p -77.4382
12- 1s -9519.1856 2s -1152.8801 2p -998.5176 3s -123.8201 3p -77.9788
13- 1s -9519.1945 2s -1152.8890 2p -998.5265 3s -123.8283 3p -77.9870
14- 1s -9516.7609 2s -1150.1731 2p -995.8318 3s -121.5241 3p -75.7067
15- 1s -9516.7609 2s -1150.1731 2p -995.8318 3s -121.5241 3p -75.7067
16- 1s -9516.7918 2s -1150.2041 2p -995.8627 3s -121.5553 3p -75.7379
17- 1s -9516.8185 2s -1150.2311 2p -995.8897 3s -121.5828 3p -75.7654
18- 1s -9516.7536 2s -1150.1658 2p -995.8244 3s -121.5166 3p -75.6992
19- 1s -9516.8829 2s -1150.2961 2p -995.9547 3s -121.6459 3p -75.8285
20- 1s -9517.5752 2s -1151.0548 2p -996.7091 3s -122.2747 3p -76.4494
21- 1s -9516.7504 2s -1150.1626 2p -995.8212 3s -121.5132 3p -75.6958
22- 1s -9518.6356 2s -1152.2551 2p -997.8988 3s -123.2751 3p -77.4382
23- 1s -9519.1297 2s -1152.8229 2p -998.4605 3s -123.7638 3p -77.9225
24- 1s -9516.7504 2s -1150.1626 2p -995.8212 3s -121.5132 3p -75.6958
25- 1s -9519.1649 2s -1152.8592 2p -998.4968 3s -123.7996 3p -77.9583
26- 1s -9519.1745 2s -1152.8691 2p -998.5066 3s -123.8097 3p -77.9684
27- 1s -9516.7536 2s -1150.1658 2p -995.8244 3s -121.5166 3p -75.6992
28- 1s -9519.1856 2s -1152.8801 2p -998.5176 3s -123.8201 3p -77.9788
29- 1s -9519.1898 2s -1152.8843 2p -998.5218 3s -123.8241 3p -77.9828
30- 1s -9516.7726 2s -1150.1848 2p -995.8434 3s -121.5358 3p -75.7184
31- 1s -9519.1935 2s -1152.8879 2p -998.5255 3s -123.8273 3p -77.9860
32- 1s -9517.5752 2s -1151.0548 2p -996.7091 3s -122.2747 3p -76.4494
33- 1s -503.2763
34- 1s -503.2018
35- 1s -503.2341
36- 1s -503.2593
37- 1s -503.1858
38- 1s -503.1736
39- 1s -503.1858
40- 1s -503.1665
41- 1s -503.2018
42- 1s -503.1630
43- 1s -503.2763
44- 1s -503.1736
45- 1s -503.2341
46- 1s -503.1630
47- 1s -503.2593
48- 1s -503.1665
49- 1s -2396.7998 2s -203.1486 2p -147.8945
50- 1s -2396.8051 2s -203.1292 2p -147.8775
51- 1s -2396.7998 2s -203.1486 2p -147.8945
52- 1s -2396.8103 2s -203.1656 2p -147.9109
53- 1s -2396.8322 2s -203.1874 2p -147.9327
54- 1s -2396.8354 2s -203.1912 2p -147.9365
55- 1s -2396.8421 2s -203.1981 2p -147.9434
56- 1s -2396.8432 2s -203.1992 2p -147.9445
57- 1s -2396.8432 2s -203.1992 2p -147.9445
58- 1s -2396.8421 2s -203.1981 2p -147.9434
59- 1s -2396.8406 2s -203.1964 2p -147.9417
60- 1s -2396.8354 2s -203.1912 2p -147.9365
61- 1s -2396.8322 2s -203.1874 2p -147.9327
62- 1s -2396.8103 2s -203.1656 2p -147.9109
63- 1s -2396.8406 2s -203.1964 2p -147.9417
64- 1s -2396.8051 2s -203.1292 2p -147.8775
E-fermi : 2.2714 XC(G=0): -10.5130 alpha+bet : -8.2887
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -14.6039 2.00000
2 -14.6034 2.00000
3 -14.5248 2.00000
4 -14.4907 2.00000
5 -14.4372 2.00000
6 -14.3777 2.00000
7 -14.3170 2.00000
8 -14.2588 2.00000
9 -14.2069 2.00000
10 -14.1630 2.00000
11 -14.1255 2.00000
12 -14.0929 2.00000
13 -14.0657 2.00000
14 -14.0438 2.00000
15 -14.0264 2.00000
16 -14.0145 2.00000
17 -13.1386 2.00000
18 -13.0431 2.00000
19 -12.9017 2.00000
20 -12.7199 2.00000
21 -12.5066 2.00000
22 -12.2729 2.00000
23 -12.0324 2.00000
24 -11.7998 2.00000
25 -11.5911 2.00000
26 -11.4192 2.00000
27 -11.2903 2.00000
28 -11.2058 2.00000
29 -11.1625 2.00000
30 -11.1528 2.00000
31 -11.1133 2.00000
32 -11.1130 2.00000
33 -5.9953 2.00000
34 -5.9193 2.00000
35 -5.8192 2.00000
36 -5.7134 2.00000
37 -5.7116 2.00000
38 -5.7109 2.00000
39 -5.6758 2.00000
40 -5.6745 2.00000
41 -5.6523 2.00000
42 -5.6509 2.00000
43 -5.6501 2.00000
44 -5.6256 2.00000
45 -5.6229 2.00000
46 -5.6190 2.00000
47 -5.6123 2.00000
48 -5.5934 2.00000
49 -5.5823 2.00000
50 -5.5576 2.00000
51 -5.5549 2.00000
52 -5.5461 2.00000
53 -5.5265 2.00000
54 -5.5186 2.00000
55 -5.5163 2.00000
56 -5.5111 2.00000
57 -5.4871 2.00000
58 -5.4853 2.00000
59 -5.4630 2.00000
60 -5.4117 2.00000
61 -5.3964 2.00000
62 -5.3585 2.00000
63 -5.3043 2.00000
64 -5.2532 2.00000
65 -5.2497 2.00000
66 -5.2156 2.00000
67 -5.1965 2.00000
68 -5.1752 2.00000
69 -5.1479 2.00000
70 -5.1085 2.00000
71 -5.0877 2.00000
72 -5.0801 2.00000
73 -5.0624 2.00000
74 -5.0271 2.00000
75 -5.0099 2.00000
76 -4.9730 2.00000
77 -4.8930 2.00000
78 -4.8930 2.00000
79 -4.8575 2.00000
80 -4.8574 2.00000
81 -4.8398 2.00000
82 -4.8390 2.00000
83 -4.8232 2.00000
84 -4.8190 2.00000
85 -4.8169 2.00000
86 -4.8086 2.00000
87 -4.8062 2.00000
88 -4.7979 2.00000
89 -4.7918 2.00000
90 -4.7757 2.00000
91 -4.7752 2.00000
92 -4.7730 2.00000
93 -4.7540 2.00000
94 -4.7509 2.00000
95 -4.7471 2.00000
96 -4.7309 2.00000
97 -4.7213 2.00000
98 -4.7174 2.00000
99 -4.6909 2.00000
100 -4.6636 2.00000
101 -4.6598 2.00000
102 -4.6203 2.00000
103 -4.5215 2.00000
104 -4.5108 2.00000
105 -4.4621 2.00000
106 -4.3797 2.00000
107 -4.3398 2.00000
108 -4.2973 2.00000
109 -4.2428 2.00000
110 -4.2428 2.00000
111 -4.2327 2.00000
112 -4.2049 2.00000
113 -3.9385 2.00000
114 -3.9364 2.00000
115 -3.7669 2.00000
116 -3.7383 2.00000
117 -3.6504 2.00000
118 -3.6119 2.00000
119 -3.5929 2.00000
120 -3.5258 2.00000
121 -3.5045 2.00000
122 -3.5045 2.00000
123 -3.4662 2.00000
124 -3.4574 2.00000
125 -3.4435 2.00000
126 -3.3374 2.00000
127 -3.2520 2.00000
128 -3.2520 2.00000
129 -3.1830 2.00000
130 -3.1656 2.00000
131 -3.1655 2.00000
132 -3.1577 2.00000
133 -3.1187 2.00000
134 -3.1155 2.00000
135 -3.1055 2.00000
136 -3.1052 2.00000
137 -3.1037 2.00000
138 -3.1023 2.00000
139 -3.0971 2.00000
140 -3.0820 2.00000
141 -3.0689 2.00000
142 -3.0673 2.00000
143 -3.0645 2.00000
144 -3.0418 2.00000
145 -3.0400 2.00000
146 -3.0330 2.00000
147 -3.0280 2.00000
148 -3.0029 2.00000
149 -2.9929 2.00000
150 -2.9876 2.00000
151 -2.9684 2.00000
152 -2.9628 2.00000
153 -2.9614 2.00000
154 -2.9550 2.00000
155 -2.9504 2.00000
156 -2.9283 2.00000
157 -2.9173 2.00000
158 -2.8714 2.00000
159 -2.8247 2.00000
160 -2.7966 2.00000
161 -2.7774 2.00000
162 -2.7334 2.00000
163 -2.7296 2.00000
164 -2.6818 2.00000
165 -2.6486 2.00000
166 -2.6356 2.00000
167 -2.6205 2.00000
168 -2.6159 2.00000
169 -2.5929 2.00000
170 -2.5845 2.00000
171 -2.5635 2.00000
172 -2.5634 2.00000
173 -2.5599 2.00000
174 -2.5374 2.00000
175 -2.5323 2.00000
176 -2.5316 2.00000
177 -2.5000 2.00000
178 -2.4999 2.00000
179 -2.4886 2.00000
180 -2.4716 2.00000
181 -2.4701 2.00000
182 -2.4607 2.00000
183 -2.4573 2.00000
184 -2.4515 2.00000
185 -2.4501 2.00000
186 -2.4444 2.00000
187 -2.4354 2.00000
188 -2.4349 2.00000
189 -2.4250 2.00000
190 -2.4213 2.00000
191 -2.4210 2.00000
192 -2.4028 2.00000
193 -2.3914 2.00000
194 -2.3872 2.00000
195 -2.3793 2.00000
196 -2.3750 2.00000
197 -2.3552 2.00000
198 -2.3517 2.00000
199 -2.3510 2.00000
200 -2.3297 2.00000
201 -2.3022 2.00000
202 -2.2675 2.00000
203 -2.2364 2.00000
204 -2.1913 2.00000
205 -2.0690 2.00000
206 -2.0188 2.00000
207 -1.9352 2.00000
208 -1.7160 2.00000
209 -1.6508 2.00000
210 -1.5445 2.00000
211 -1.4053 2.00000
212 -1.3574 2.00000
213 -1.3175 2.00000
214 -1.2958 2.00000
215 -1.2455 2.00000
216 -1.2116 2.00000
217 -1.1766 2.00000
218 -1.1479 2.00000
219 -1.1234 2.00000
220 -1.0576 2.00000
221 -1.0244 2.00000
222 -0.9718 2.00000
223 -0.8716 2.00000
224 -0.8503 2.00000
225 -0.8432 2.00000
226 -0.6701 2.00000
227 -0.6157 2.00000
228 -0.4769 2.00000
229 -0.4477 2.00000
230 -0.3965 2.00000
231 -0.3571 2.00000
232 -0.2707 2.00000
233 -0.1963 2.00000
234 -0.1908 2.00000
235 -0.0885 2.00000
236 -0.0871 2.00000
237 -0.0083 2.00000
238 0.0561 2.00000
239 0.0612 2.00000
240 0.0681 2.00000
241 0.0958 2.00000
242 0.1542 2.00000
243 0.2620 2.00000
244 0.3149 2.00000
245 0.3474 2.00000
246 0.4232 2.00000
247 0.4299 2.00000
248 0.4666 2.00000
249 0.4745 2.00000
250 0.5393 2.00000
251 0.5620 2.00000
252 0.6603 2.00000
253 0.6728 2.00000
254 0.8163 2.00000
255 0.8190 2.00000
256 0.8768 2.00000
257 0.8885 2.00000
258 1.0358 2.00000
259 1.0911 2.00000
260 1.1058 2.00000
261 1.1491 2.00000
262 1.1738 2.00000
263 1.2012 2.00000
264 1.2758 2.00000
265 1.3182 2.00000
266 1.4529 2.00000
267 1.4565 2.00000
268 1.4778 2.00000
269 1.5112 2.00000
270 1.5583 2.00000
271 1.5909 2.00000
272 1.6315 2.00000
273 1.6821 2.00000
274 1.6902 2.00000
275 1.7019 2.00000
276 1.7144 2.00000
277 1.7302 2.00000
278 1.7840 2.00000
279 1.8051 2.00000
280 1.8235 2.00000
281 1.8277 2.00000
282 1.9484 2.00000
283 1.9659 1.99998
284 1.9859 1.99995
285 2.0700 1.99560
286 2.1029 1.98281
287 2.1370 1.94274
288 2.1571 1.89391
289 2.3651 0.18502
290 2.8128 0.00000
291 3.2845 0.00000
292 3.7856 0.00000
293 4.2938 0.00000
294 4.7811 0.00000
295 4.8381 0.00000
296 5.0421 0.00000
297 5.2622 0.00000
298 5.3239 0.00000
299 5.5728 0.00000
300 5.6244 0.00000
301 5.6839 0.00000
302 5.8799 0.00000
303 5.9697 0.00000
304 6.0979 0.00000
305 6.1524 0.00000
306 6.2739 0.00000
307 6.3566 0.00000
308 6.5272 0.00000
309 6.7046 0.00000
310 6.7321 0.00000
311 6.8343 0.00000
312 6.9455 0.00000
313 7.0048 0.00000
314 7.1568 0.00000
315 7.2272 0.00000
316 7.2483 0.00000
317 7.3207 0.00000
318 7.4962 0.00000
319 7.4963 0.00000
320 7.5266 0.00000
321 7.6593 0.00000
322 7.8352 0.00000
323 8.0150 0.00000
324 8.0558 0.00000
325 8.0608 0.00000
326 8.0926 0.00000
327 8.1156 0.00000
328 8.1610 0.00000
329 8.1697 0.00000
330 8.2201 0.00000
331 8.2327 0.00000
332 8.2831 0.00000
333 8.3887 0.00000
334 8.3949 0.00000
335 8.4665 0.00000
336 8.5438 0.00000
337 8.5486 0.00000
338 8.6260 0.00000
339 8.6793 0.00000
340 8.6838 0.00000
341 8.7041 0.00000
342 8.7279 0.00000
343 8.8872 0.00000
344 8.9019 0.00000
345 8.9856 0.00000
346 9.0181 0.00000
347 9.0749 0.00000
348 9.1535 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -14.5742 2.00000
2 -14.5738 2.00000
3 -14.4934 2.00000
4 -14.4636 2.00000
5 -14.4148 2.00000
6 -14.3610 2.00000
7 -14.3066 2.00000
8 -14.2554 2.00000
9 -14.2105 2.00000
10 -14.1727 2.00000
11 -14.1396 2.00000
12 -14.1107 2.00000
13 -14.0873 2.00000
14 -14.0690 2.00000
15 -14.0542 2.00000
16 -14.0468 2.00000
17 -13.0330 2.00000
18 -12.9404 2.00000
19 -12.8041 2.00000
20 -12.6299 2.00000
21 -12.4270 2.00000
22 -12.2074 2.00000
23 -11.9848 2.00000
24 -11.7746 2.00000
25 -11.5928 2.00000
26 -11.4514 2.00000
27 -11.3560 2.00000
28 -11.3229 2.00000
29 -11.3093 2.00000
30 -11.3071 2.00000
31 -11.2524 2.00000
32 -11.2515 2.00000
33 -5.9813 2.00000
34 -5.9090 2.00000
35 -5.8117 2.00000
36 -5.7066 2.00000
37 -5.7062 2.00000
38 -5.7048 2.00000
39 -5.6869 2.00000
40 -5.6754 2.00000
41 -5.6532 2.00000
42 -5.6292 2.00000
43 -5.6251 2.00000
44 -5.6167 2.00000
45 -5.6101 2.00000
46 -5.6029 2.00000
47 -5.5938 2.00000
48 -5.5755 2.00000
49 -5.5741 2.00000
50 -5.5477 2.00000
51 -5.5443 2.00000
52 -5.5435 2.00000
53 -5.5140 2.00000
54 -5.5086 2.00000
55 -5.5074 2.00000
56 -5.5011 2.00000
57 -5.4826 2.00000
58 -5.4789 2.00000
59 -5.4679 2.00000
60 -5.4254 2.00000
61 -5.3807 2.00000
62 -5.3724 2.00000
63 -5.3345 2.00000
64 -5.2871 2.00000
65 -5.2517 2.00000
66 -5.2402 2.00000
67 -5.2190 2.00000
68 -5.1967 2.00000
69 -5.1702 2.00000
70 -5.1609 2.00000
71 -5.1429 2.00000
72 -5.1425 2.00000
73 -5.1317 2.00000
74 -5.1036 2.00000
75 -5.0585 2.00000
76 -5.0548 2.00000
77 -4.9241 2.00000
78 -4.9241 2.00000
79 -4.8361 2.00000
80 -4.8361 2.00000
81 -4.8348 2.00000
82 -4.8323 2.00000
83 -4.8288 2.00000
84 -4.8206 2.00000
85 -4.8200 2.00000
86 -4.8195 2.00000
87 -4.8079 2.00000
88 -4.8027 2.00000
89 -4.8022 2.00000
90 -4.7927 2.00000
91 -4.7812 2.00000
92 -4.7786 2.00000
93 -4.7574 2.00000
94 -4.7562 2.00000
95 -4.7328 2.00000
96 -4.7322 2.00000
97 -4.7085 2.00000
98 -4.6963 2.00000
99 -4.6915 2.00000
100 -4.6898 2.00000
101 -4.6572 2.00000
102 -4.6566 2.00000
103 -4.6238 2.00000
104 -4.6197 2.00000
105 -4.5508 2.00000
106 -4.5280 2.00000
107 -4.4095 2.00000
108 -4.3861 2.00000
109 -4.2590 2.00000
110 -4.2561 2.00000
111 -4.2395 2.00000
112 -4.2395 2.00000
113 -4.1472 2.00000
114 -4.1002 2.00000
115 -3.9100 2.00000
116 -3.8155 2.00000
117 -3.6551 2.00000
118 -3.6242 2.00000
119 -3.5098 2.00000
120 -3.5098 2.00000
121 -3.5070 2.00000
122 -3.4785 2.00000
123 -3.4225 2.00000
124 -3.4187 2.00000
125 -3.3022 2.00000
126 -3.2617 2.00000
127 -3.2493 2.00000
128 -3.2493 2.00000
129 -3.1912 2.00000
130 -3.1791 2.00000
131 -3.1567 2.00000
132 -3.1312 2.00000
133 -3.1242 2.00000
134 -3.1205 2.00000
135 -3.1109 2.00000
136 -3.0965 2.00000
137 -3.0852 2.00000
138 -3.0839 2.00000
139 -3.0836 2.00000
140 -3.0790 2.00000
141 -3.0677 2.00000
142 -3.0601 2.00000
143 -3.0512 2.00000
144 -3.0437 2.00000
145 -3.0333 2.00000
146 -3.0295 2.00000
147 -3.0224 2.00000
148 -2.9996 2.00000
149 -2.9953 2.00000
150 -2.9877 2.00000
151 -2.9779 2.00000
152 -2.9745 2.00000
153 -2.9660 2.00000
154 -2.9573 2.00000
155 -2.9517 2.00000
156 -2.9299 2.00000
157 -2.9258 2.00000
158 -2.8920 2.00000
159 -2.8807 2.00000
160 -2.8526 2.00000
161 -2.8118 2.00000
162 -2.8046 2.00000
163 -2.7693 2.00000
164 -2.7257 2.00000
165 -2.7161 2.00000
166 -2.6824 2.00000
167 -2.6625 2.00000
168 -2.6577 2.00000
169 -2.6414 2.00000
170 -2.6362 2.00000
171 -2.6095 2.00000
172 -2.5935 2.00000
173 -2.5825 2.00000
174 -2.5627 2.00000
175 -2.5541 2.00000
176 -2.5540 2.00000
177 -2.5413 2.00000
178 -2.4904 2.00000
179 -2.4875 2.00000
180 -2.4875 2.00000
181 -2.4781 2.00000
182 -2.4581 2.00000
183 -2.4580 2.00000
184 -2.4531 2.00000
185 -2.4459 2.00000
186 -2.4419 2.00000
187 -2.4415 2.00000
188 -2.4385 2.00000
189 -2.4290 2.00000
190 -2.4285 2.00000
191 -2.4228 2.00000
192 -2.4204 2.00000
193 -2.4123 2.00000
194 -2.3974 2.00000
195 -2.3941 2.00000
196 -2.3829 2.00000
197 -2.3756 2.00000
198 -2.3575 2.00000
199 -2.3471 2.00000
200 -2.3274 2.00000
201 -2.2803 2.00000
202 -2.2605 2.00000
203 -2.1616 2.00000
204 -1.9438 2.00000
205 -1.7517 2.00000
206 -1.7379 2.00000
207 -1.6429 2.00000
208 -1.5580 2.00000
209 -1.5491 2.00000
210 -1.5236 2.00000
211 -1.4621 2.00000
212 -1.3838 2.00000
213 -1.3033 2.00000
214 -1.2388 2.00000
215 -1.2303 2.00000
216 -1.1602 2.00000
217 -1.1602 2.00000
218 -1.0299 2.00000
219 -0.9780 2.00000
220 -0.9648 2.00000
221 -0.9208 2.00000
222 -0.8494 2.00000
223 -0.8475 2.00000
224 -0.8328 2.00000
225 -0.7071 2.00000
226 -0.6804 2.00000
227 -0.4684 2.00000
228 -0.4670 2.00000
229 -0.3874 2.00000
230 -0.3335 2.00000
231 -0.2276 2.00000
232 -0.2112 2.00000
233 -0.0289 2.00000
234 0.0219 2.00000
235 0.0449 2.00000
236 0.0735 2.00000
237 0.1216 2.00000
238 0.1600 2.00000
239 0.1977 2.00000
240 0.1991 2.00000
241 0.2452 2.00000
242 0.2479 2.00000
243 0.3833 2.00000
244 0.4042 2.00000
245 0.4523 2.00000
246 0.4695 2.00000
247 0.4819 2.00000
248 0.5496 2.00000
249 0.5548 2.00000
250 0.5910 2.00000
251 0.6107 2.00000
252 0.7168 2.00000
253 0.7312 2.00000
254 0.8100 2.00000
255 0.8105 2.00000
256 0.9050 2.00000
257 0.9227 2.00000
258 0.9780 2.00000
259 1.0906 2.00000
260 1.0995 2.00000
261 1.1034 2.00000
262 1.1305 2.00000
263 1.1487 2.00000
264 1.2550 2.00000
265 1.2909 2.00000
266 1.3926 2.00000
267 1.4081 2.00000
268 1.4311 2.00000
269 1.4324 2.00000
270 1.4356 2.00000
271 1.5251 2.00000
272 1.5319 2.00000
273 1.6014 2.00000
274 1.6266 2.00000
275 1.6399 2.00000
276 1.6460 2.00000
277 1.6582 2.00000
278 1.6977 2.00000
279 1.7342 2.00000
280 1.7343 2.00000
281 1.7371 2.00000
282 1.7446 2.00000
283 1.7721 2.00000
284 1.8045 2.00000
285 1.8537 2.00000
286 1.8558 2.00000
287 1.8959 2.00000
288 1.9123 2.00000
289 2.9960 0.00000
290 3.2275 0.00000
291 3.5844 0.00000
292 4.0052 0.00000
293 4.4624 0.00000
294 4.9217 0.00000
295 4.9746 0.00000
296 5.1988 0.00000
297 5.4249 0.00000
298 5.4858 0.00000
299 5.7730 0.00000
300 5.8542 0.00000
301 6.0289 0.00000
302 6.0605 0.00000
303 6.1421 0.00000
304 6.1698 0.00000
305 6.1901 0.00000
306 6.2478 0.00000
307 6.3736 0.00000
308 6.4348 0.00000
309 6.4867 0.00000
310 6.5595 0.00000
311 6.6288 0.00000
312 6.7075 0.00000
313 6.7542 0.00000
314 6.8284 0.00000
315 6.8575 0.00000
316 6.9539 0.00000
317 7.0237 0.00000
318 7.0700 0.00000
319 7.2268 0.00000
320 7.2426 0.00000
321 7.3002 0.00000
322 7.5457 0.00000
323 7.6229 0.00000
324 7.8398 0.00000
325 7.9304 0.00000
326 8.1491 0.00000
327 8.3869 0.00000
328 8.4588 0.00000
329 8.5071 0.00000
330 8.5392 0.00000
331 8.5656 0.00000
332 8.5752 0.00000
333 8.5921 0.00000
334 8.6232 0.00000
335 8.6400 0.00000
336 8.6777 0.00000
337 8.7275 0.00000
338 8.7450 0.00000
339 8.7635 0.00000
340 8.8153 0.00000
341 8.8322 0.00000
342 8.8602 0.00000
343 8.8780 0.00000
344 8.9074 0.00000
345 8.9150 0.00000
346 8.9616 0.00000
347 8.9703 0.00000
348 8.9911 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -14.4982 2.00000
2 -14.4981 2.00000
3 -14.4084 2.00000
4 -14.3930 2.00000
5 -14.3579 2.00000
6 -14.3221 2.00000
7 -14.2869 2.00000
8 -14.2548 2.00000
9 -14.2260 2.00000
10 -14.1994 2.00000
11 -14.1760 2.00000
12 -14.1595 2.00000
13 -14.1438 2.00000
14 -14.1389 2.00000
15 -14.1164 2.00000
16 -14.1163 2.00000
17 -12.7296 2.00000
18 -12.6461 2.00000
19 -12.5254 2.00000
20 -12.3744 2.00000
21 -12.2035 2.00000
22 -12.0263 2.00000
23 -11.8578 2.00000
24 -11.7549 2.00000
25 -11.7136 2.00000
26 -11.7096 2.00000
27 -11.6533 2.00000
28 -11.6090 2.00000
29 -11.5975 2.00000
30 -11.5652 2.00000
31 -11.5186 2.00000
32 -11.5138 2.00000
33 -5.9333 2.00000
34 -5.8732 2.00000
35 -5.7892 2.00000
36 -5.7591 2.00000
37 -5.7371 2.00000
38 -5.7103 2.00000
39 -5.6880 2.00000
40 -5.6746 2.00000
41 -5.6265 2.00000
42 -5.5877 2.00000
43 -5.5672 2.00000
44 -5.5517 2.00000
45 -5.5491 2.00000
46 -5.5426 2.00000
47 -5.5368 2.00000
48 -5.5260 2.00000
49 -5.5229 2.00000
50 -5.5173 2.00000
51 -5.5076 2.00000
52 -5.5073 2.00000
53 -5.4969 2.00000
54 -5.4916 2.00000
55 -5.4905 2.00000
56 -5.4777 2.00000
57 -5.4711 2.00000
58 -5.4707 2.00000
59 -5.4484 2.00000
60 -5.4223 2.00000
61 -5.4075 2.00000
62 -5.3936 2.00000
63 -5.3631 2.00000
64 -5.3325 2.00000
65 -5.3207 2.00000
66 -5.3042 2.00000
67 -5.2941 2.00000
68 -5.2932 2.00000
69 -5.2800 2.00000
70 -5.2776 2.00000
71 -5.2731 2.00000
72 -5.2724 2.00000
73 -5.2166 2.00000
74 -5.2060 2.00000
75 -5.1775 2.00000
76 -5.1577 2.00000
77 -4.9802 2.00000
78 -4.9802 2.00000
79 -4.9410 2.00000
80 -4.9344 2.00000
81 -4.8708 2.00000
82 -4.8663 2.00000
83 -4.8521 2.00000
84 -4.8297 2.00000
85 -4.8160 2.00000
86 -4.8027 2.00000
87 -4.7921 2.00000
88 -4.7921 2.00000
89 -4.7829 2.00000
90 -4.7807 2.00000
91 -4.7736 2.00000
92 -4.7731 2.00000
93 -4.7656 2.00000
94 -4.7606 2.00000
95 -4.7567 2.00000
96 -4.7458 2.00000
97 -4.7395 2.00000
98 -4.7332 2.00000
99 -4.7207 2.00000
100 -4.7088 2.00000
101 -4.7054 2.00000
102 -4.7047 2.00000
103 -4.6900 2.00000
104 -4.6593 2.00000
105 -4.6464 2.00000
106 -4.6464 2.00000
107 -4.5995 2.00000
108 -4.5726 2.00000
109 -4.3412 2.00000
110 -4.3022 2.00000
111 -4.2610 2.00000
112 -4.2343 2.00000
113 -4.2343 2.00000
114 -4.2267 2.00000
115 -4.0923 2.00000
116 -3.9871 2.00000
117 -3.7929 2.00000
118 -3.7517 2.00000
119 -3.6006 2.00000
120 -3.5313 2.00000
121 -3.5179 2.00000
122 -3.5179 2.00000
123 -3.4280 2.00000
124 -3.4164 2.00000
125 -3.3761 2.00000
126 -3.2936 2.00000
127 -3.2475 2.00000
128 -3.2475 2.00000
129 -3.2087 2.00000
130 -3.1866 2.00000
131 -3.1734 2.00000
132 -3.1640 2.00000
133 -3.1229 2.00000
134 -3.1202 2.00000
135 -3.0924 2.00000
136 -3.0885 2.00000
137 -3.0377 2.00000
138 -3.0319 2.00000
139 -3.0319 2.00000
140 -3.0315 2.00000
141 -3.0164 2.00000
142 -3.0120 2.00000
143 -2.9982 2.00000
144 -2.9950 2.00000
145 -2.9946 2.00000
146 -2.9926 2.00000
147 -2.9870 2.00000
148 -2.9850 2.00000
149 -2.9786 2.00000
150 -2.9767 2.00000
151 -2.9744 2.00000
152 -2.9656 2.00000
153 -2.9495 2.00000
154 -2.9494 2.00000
155 -2.9491 2.00000
156 -2.9297 2.00000
157 -2.9077 2.00000
158 -2.8829 2.00000
159 -2.8672 2.00000
160 -2.8546 2.00000
161 -2.8231 2.00000
162 -2.8192 2.00000
163 -2.7976 2.00000
164 -2.7898 2.00000
165 -2.7721 2.00000
166 -2.7650 2.00000
167 -2.7567 2.00000
168 -2.7490 2.00000
169 -2.6821 2.00000
170 -2.6771 2.00000
171 -2.6025 2.00000
172 -2.5966 2.00000
173 -2.5749 2.00000
174 -2.5610 2.00000
175 -2.5370 2.00000
176 -2.5370 2.00000
177 -2.5178 2.00000
178 -2.5041 2.00000
179 -2.4811 2.00000
180 -2.4761 2.00000
181 -2.4712 2.00000
182 -2.4659 2.00000
183 -2.4647 2.00000
184 -2.4647 2.00000
185 -2.4397 2.00000
186 -2.4374 2.00000
187 -2.4346 2.00000
188 -2.4345 2.00000
189 -2.4175 2.00000
190 -2.4159 2.00000
191 -2.4096 2.00000
192 -2.4088 2.00000
193 -2.4046 2.00000
194 -2.3989 2.00000
195 -2.3948 2.00000
196 -2.3866 2.00000
197 -2.3847 2.00000
198 -2.3845 2.00000
199 -2.3745 2.00000
200 -2.3667 2.00000
201 -2.3160 2.00000
202 -2.3101 2.00000
203 -2.1081 2.00000
204 -2.0912 2.00000
205 -1.8932 2.00000
206 -1.8063 2.00000
207 -1.8035 2.00000
208 -1.6990 2.00000
209 -1.5152 2.00000
210 -1.4812 2.00000
211 -1.4037 2.00000
212 -1.2380 2.00000
213 -1.0345 2.00000
214 -0.9939 2.00000
215 -0.9713 2.00000
216 -0.7535 2.00000
217 -0.7026 2.00000
218 -0.6985 2.00000
219 -0.5913 2.00000
220 -0.5700 2.00000
221 -0.5663 2.00000
222 -0.5338 2.00000
223 -0.5278 2.00000
224 -0.4590 2.00000
225 -0.3728 2.00000
226 -0.3642 2.00000
227 -0.2274 2.00000
228 -0.2116 2.00000
229 -0.1471 2.00000
230 -0.0574 2.00000
231 -0.0353 2.00000
232 -0.0009 2.00000
233 0.1327 2.00000
234 0.1650 2.00000
235 0.2414 2.00000
236 0.3149 2.00000
237 0.3257 2.00000
238 0.3496 2.00000
239 0.4277 2.00000
240 0.4924 2.00000
241 0.4982 2.00000
242 0.5742 2.00000
243 0.6258 2.00000
244 0.6339 2.00000
245 0.6605 2.00000
246 0.6618 2.00000
247 0.7009 2.00000
248 0.7100 2.00000
249 0.7678 2.00000
250 0.7749 2.00000
251 0.8160 2.00000
252 0.8245 2.00000
253 0.8707 2.00000
254 0.8738 2.00000
255 0.9787 2.00000
256 0.9919 2.00000
257 1.0094 2.00000
258 1.0108 2.00000
259 1.0753 2.00000
260 1.0926 2.00000
261 1.0981 2.00000
262 1.1234 2.00000
263 1.1402 2.00000
264 1.1458 2.00000
265 1.1624 2.00000
266 1.1743 2.00000
267 1.1848 2.00000
268 1.2004 2.00000
269 1.2257 2.00000
270 1.2869 2.00000
271 1.2924 2.00000
272 1.2937 2.00000
273 1.2947 2.00000
274 1.3202 2.00000
275 1.3373 2.00000
276 1.3426 2.00000
277 1.3620 2.00000
278 1.3857 2.00000
279 1.3939 2.00000
280 1.4188 2.00000
281 1.4198 2.00000
282 1.4436 2.00000
283 1.4466 2.00000
284 1.4676 2.00000
285 1.4721 2.00000
286 1.4826 2.00000
287 1.5157 2.00000
288 1.5178 2.00000
289 4.0101 0.00000
290 4.1244 0.00000
291 4.3397 0.00000
292 4.6120 0.00000
293 4.9170 0.00000
294 5.2272 0.00000
295 5.3923 0.00000
296 5.4938 0.00000
297 5.6834 0.00000
298 5.7557 0.00000
299 5.9806 0.00000
300 5.9925 0.00000
301 6.0089 0.00000
302 6.0365 0.00000
303 6.0503 0.00000
304 6.1825 0.00000
305 6.2315 0.00000
306 6.2328 0.00000
307 6.2607 0.00000
308 6.2993 0.00000
309 6.4207 0.00000
310 6.4907 0.00000
311 6.4959 0.00000
312 6.5176 0.00000
313 6.5376 0.00000
314 6.6409 0.00000
315 6.6584 0.00000
316 6.7295 0.00000
317 6.7502 0.00000
318 6.7766 0.00000
319 6.7805 0.00000
320 6.8614 0.00000
321 6.8913 0.00000
322 7.0403 0.00000
323 7.2498 0.00000
324 7.4902 0.00000
325 7.6188 0.00000
326 7.9581 0.00000
327 8.1962 0.00000
328 8.2070 0.00000
329 8.2543 0.00000
330 8.3591 0.00000
331 8.4155 0.00000
332 8.5454 0.00000
333 8.6288 0.00000
334 8.7604 0.00000
335 8.8318 0.00000
336 8.8629 0.00000
337 8.8637 0.00000
338 8.8724 0.00000
339 8.8920 0.00000
340 8.9221 0.00000
341 9.0059 0.00000
342 9.0251 0.00000
343 9.0320 0.00000
344 9.0769 0.00000
345 9.2076 0.00000
346 9.2414 0.00000
347 9.2537 0.00000
348 9.2694 0.00000
k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -14.4382 2.00000
2 -14.4382 2.00000
3 -14.3450 2.00000
4 -14.3450 2.00000
5 -14.2948 2.00000
6 -14.2948 2.00000
7 -14.2706 2.00000
8 -14.2706 2.00000
9 -14.2460 2.00000
10 -14.2460 2.00000
11 -14.2146 2.00000
12 -14.2146 2.00000
13 -14.1813 2.00000
14 -14.1813 2.00000
15 -14.1481 2.00000
16 -14.1481 2.00000
17 -12.2735 2.00000
18 -12.2735 2.00000
19 -12.2058 2.00000
20 -12.2058 2.00000
21 -12.1121 2.00000
22 -12.1121 2.00000
23 -12.0007 2.00000
24 -12.0007 2.00000
25 -11.8836 2.00000
26 -11.8836 2.00000
27 -11.7762 2.00000
28 -11.7762 2.00000
29 -11.6970 2.00000
30 -11.6970 2.00000
31 -11.6368 2.00000
32 -11.6368 2.00000
33 -5.8516 2.00000
34 -5.8516 2.00000
35 -5.8094 2.00000
36 -5.8094 2.00000
37 -5.7506 2.00000
38 -5.7506 2.00000
39 -5.6750 2.00000
40 -5.6750 2.00000
41 -5.5840 2.00000
42 -5.5840 2.00000
43 -5.4995 2.00000
44 -5.4995 2.00000
45 -5.4766 2.00000
46 -5.4766 2.00000
47 -5.4749 2.00000
48 -5.4749 2.00000
49 -5.4619 2.00000
50 -5.4619 2.00000
51 -5.4514 2.00000
52 -5.4514 2.00000
53 -5.4491 2.00000
54 -5.4491 2.00000
55 -5.4486 2.00000
56 -5.4486 2.00000
57 -5.4366 2.00000
58 -5.4366 2.00000
59 -5.4322 2.00000
60 -5.4322 2.00000
61 -5.4278 2.00000
62 -5.4278 2.00000
63 -5.4274 2.00000
64 -5.4274 2.00000
65 -5.4166 2.00000
66 -5.4166 2.00000
67 -5.4096 2.00000
68 -5.4096 2.00000
69 -5.3734 2.00000
70 -5.3734 2.00000
71 -5.3523 2.00000
72 -5.3523 2.00000
73 -5.2625 2.00000
74 -5.2625 2.00000
75 -5.1766 2.00000
76 -5.1766 2.00000
77 -5.0057 2.00000
78 -5.0057 2.00000
79 -4.9800 2.00000
80 -4.9800 2.00000
81 -4.9021 2.00000
82 -4.9021 2.00000
83 -4.8724 2.00000
84 -4.8724 2.00000
85 -4.8378 2.00000
86 -4.8378 2.00000
87 -4.8030 2.00000
88 -4.8030 2.00000
89 -4.7734 2.00000
90 -4.7734 2.00000
91 -4.7580 2.00000
92 -4.7580 2.00000
93 -4.7570 2.00000
94 -4.7570 2.00000
95 -4.7529 2.00000
96 -4.7529 2.00000
97 -4.7476 2.00000
98 -4.7476 2.00000
99 -4.7431 2.00000
100 -4.7431 2.00000
101 -4.7338 2.00000
102 -4.7338 2.00000
103 -4.7214 2.00000
104 -4.7214 2.00000
105 -4.6829 2.00000
106 -4.6829 2.00000
107 -4.6412 2.00000
108 -4.6412 2.00000
109 -4.3344 2.00000
110 -4.3344 2.00000
111 -4.2571 2.00000
112 -4.2571 2.00000
113 -4.2324 2.00000
114 -4.2324 2.00000
115 -4.0775 2.00000
116 -4.0775 2.00000
117 -3.8164 2.00000
118 -3.8164 2.00000
119 -3.6122 2.00000
120 -3.6122 2.00000
121 -3.5211 2.00000
122 -3.5211 2.00000
123 -3.4377 2.00000
124 -3.4377 2.00000
125 -3.3388 2.00000
126 -3.3388 2.00000
127 -3.2481 2.00000
128 -3.2481 2.00000
129 -3.2137 2.00000
130 -3.2137 2.00000
131 -3.1798 2.00000
132 -3.1798 2.00000
133 -3.1558 2.00000
134 -3.1558 2.00000
135 -3.0739 2.00000
136 -3.0739 2.00000
137 -3.0362 2.00000
138 -3.0362 2.00000
139 -2.9991 2.00000
140 -2.9991 2.00000
141 -2.9809 2.00000
142 -2.9809 2.00000
143 -2.9785 2.00000
144 -2.9785 2.00000
145 -2.9630 2.00000
146 -2.9630 2.00000
147 -2.9475 2.00000
148 -2.9475 2.00000
149 -2.9426 2.00000
150 -2.9426 2.00000
151 -2.9328 2.00000
152 -2.9328 2.00000
153 -2.9199 2.00000
154 -2.9199 2.00000
155 -2.9198 2.00000
156 -2.9198 2.00000
157 -2.9036 2.00000
158 -2.9036 2.00000
159 -2.9017 2.00000
160 -2.9017 2.00000
161 -2.8851 2.00000
162 -2.8851 2.00000
163 -2.8841 2.00000
164 -2.8841 2.00000
165 -2.8774 2.00000
166 -2.8774 2.00000
167 -2.7718 2.00000
168 -2.7718 2.00000
169 -2.7322 2.00000
170 -2.7322 2.00000
171 -2.6041 2.00000
172 -2.6041 2.00000
173 -2.5527 2.00000
174 -2.5527 2.00000
175 -2.5291 2.00000
176 -2.5291 2.00000
177 -2.5238 2.00000
178 -2.5238 2.00000
179 -2.4978 2.00000
180 -2.4978 2.00000
181 -2.4749 2.00000
182 -2.4749 2.00000
183 -2.4533 2.00000
184 -2.4533 2.00000
185 -2.4492 2.00000
186 -2.4492 2.00000
187 -2.4246 2.00000
188 -2.4246 2.00000
189 -2.4235 2.00000
190 -2.4235 2.00000
191 -2.4154 2.00000
192 -2.4154 2.00000
193 -2.4041 2.00000
194 -2.4041 2.00000
195 -2.3922 2.00000
196 -2.3922 2.00000
197 -2.3854 2.00000
198 -2.3854 2.00000
199 -2.3853 2.00000
200 -2.3853 2.00000
201 -2.3793 2.00000
202 -2.3793 2.00000
203 -2.0088 2.00000
204 -2.0088 2.00000
205 -1.8992 2.00000
206 -1.8992 2.00000
207 -1.6111 2.00000
208 -1.6111 2.00000
209 -1.5360 2.00000
210 -1.5360 2.00000
211 -1.2132 2.00000
212 -1.2132 2.00000
213 -1.1208 2.00000
214 -1.1208 2.00000
215 -0.8584 2.00000
216 -0.8584 2.00000
217 -0.7633 2.00000
218 -0.7633 2.00000
219 -0.5528 2.00000
220 -0.5528 2.00000
221 -0.3474 2.00000
222 -0.3474 2.00000
223 -0.1578 2.00000
224 -0.1578 2.00000
225 0.2712 2.00000
226 0.2712 2.00000
227 0.2841 2.00000
228 0.2841 2.00000
229 0.3372 2.00000
230 0.3372 2.00000
231 0.3604 2.00000
232 0.3604 2.00000
233 0.4274 2.00000
234 0.4274 2.00000
235 0.4523 2.00000
236 0.4523 2.00000
237 0.5326 2.00000
238 0.5326 2.00000
239 0.5487 2.00000
240 0.5487 2.00000
241 0.6403 2.00000
242 0.6403 2.00000
243 0.6403 2.00000
244 0.6403 2.00000
245 0.7213 2.00000
246 0.7213 2.00000
247 0.7361 2.00000
248 0.7361 2.00000
249 0.7879 2.00000
250 0.7879 2.00000
251 0.8048 2.00000
252 0.8048 2.00000
253 0.8441 2.00000
254 0.8441 2.00000
255 0.9092 2.00000
256 0.9092 2.00000
257 0.9202 2.00000
258 0.9202 2.00000
259 0.9502 2.00000
260 0.9502 2.00000
261 1.0337 2.00000
262 1.0337 2.00000
263 1.0839 2.00000
264 1.0839 2.00000
265 1.0952 2.00000
266 1.0952 2.00000
267 1.1100 2.00000
268 1.1100 2.00000
269 1.1180 2.00000
270 1.1180 2.00000
271 1.1387 2.00000
272 1.1387 2.00000
273 1.1442 2.00000
274 1.1442 2.00000
275 1.1704 2.00000
276 1.1704 2.00000
277 1.1849 2.00000
278 1.1849 2.00000
279 1.2085 2.00000
280 1.2085 2.00000
281 1.2312 2.00000
282 1.2312 2.00000
283 1.2477 2.00000
284 1.2477 2.00000
285 1.2772 2.00000
286 1.2772 2.00000
287 1.2857 2.00000
288 1.2857 2.00000
289 5.0356 0.00000
290 5.0356 0.00000
291 5.1046 0.00000
292 5.1046 0.00000
293 5.2476 0.00000
294 5.2476 0.00000
295 5.4267 0.00000
296 5.4267 0.00000
297 5.6219 0.00000
298 5.6219 0.00000
299 5.8164 0.00000
300 5.8164 0.00000
301 5.8638 0.00000
302 5.8638 0.00000
303 6.0029 0.00000
304 6.0029 0.00000
305 6.0804 0.00000
306 6.0804 0.00000
307 6.1324 0.00000
308 6.1324 0.00000
309 6.1548 0.00000
310 6.1548 0.00000
311 6.3533 0.00000
312 6.3533 0.00000
313 6.4339 0.00000
314 6.4339 0.00000
315 6.5768 0.00000
316 6.5768 0.00000
317 6.7053 0.00000
318 6.7053 0.00000
319 6.8154 0.00000
320 6.8154 0.00000
321 7.2995 0.00000
322 7.2995 0.00000
323 7.5148 0.00000
324 7.5148 0.00000
325 7.8728 0.00000
326 7.8728 0.00000
327 8.2297 0.00000
328 8.2297 0.00000
329 8.3576 0.00000
330 8.3576 0.00000
331 8.4468 0.00000
332 8.4468 0.00000
333 8.5921 0.00000
334 8.5921 0.00000
335 8.7074 0.00000
336 8.7074 0.00000
337 8.7601 0.00000
338 8.7601 0.00000
339 8.8815 0.00000
340 8.8815 0.00000
341 8.9632 0.00000
342 8.9632 0.00000
343 9.0055 0.00000
344 9.0055 0.00000
345 9.2353 0.00000
346 9.2353 0.00000
347 9.2642 0.00000
348 9.2658 0.00000
k-point 5 : 0.0000 0.1667 0.0000
band No. band energies occupation
1 -14.5412 2.00000
2 -14.5408 2.00000
3 -14.4608 2.00000
4 -14.4314 2.00000
5 -14.3829 2.00000
6 -14.3296 2.00000
7 -14.2755 2.00000
8 -14.2243 2.00000
9 -14.1793 2.00000
10 -14.1413 2.00000
11 -14.1080 2.00000
12 -14.0788 2.00000
13 -14.0550 2.00000
14 -14.0363 2.00000
15 -14.0212 2.00000
16 -14.0129 2.00000
17 -12.9294 2.00000
18 -12.8367 2.00000
19 -12.7001 2.00000
20 -12.5254 2.00000
21 -12.3216 2.00000
22 -12.1003 2.00000
23 -11.8751 2.00000
24 -11.6611 2.00000
25 -11.4738 2.00000
26 -11.3252 2.00000
27 -11.2206 2.00000
28 -11.1614 2.00000
29 -11.1526 2.00000
30 -11.1446 2.00000
31 -11.0956 2.00000
32 -11.0955 2.00000
33 -5.8427 2.00000
34 -5.8098 2.00000
35 -5.8096 2.00000
36 -5.7738 2.00000
37 -5.7637 2.00000
38 -5.7634 2.00000
39 -5.7146 2.00000
40 -5.7078 2.00000
41 -5.6890 2.00000
42 -5.6655 2.00000
43 -5.6320 2.00000
44 -5.6129 2.00000
45 -5.5996 2.00000
46 -5.5921 2.00000
47 -5.5862 2.00000
48 -5.5684 2.00000
49 -5.5636 2.00000
50 -5.5427 2.00000
51 -5.5209 2.00000
52 -5.5080 2.00000
53 -5.4784 2.00000
54 -5.4748 2.00000
55 -5.4498 2.00000
56 -5.4355 2.00000
57 -5.4108 2.00000
58 -5.4101 2.00000
59 -5.3877 2.00000
60 -5.3678 2.00000
61 -5.3313 2.00000
62 -5.3157 2.00000
63 -5.2537 2.00000
64 -5.2492 2.00000
65 -5.2017 2.00000
66 -5.1904 2.00000
67 -5.1778 2.00000
68 -5.1697 2.00000
69 -5.1409 2.00000
70 -5.1305 2.00000
71 -5.0913 2.00000
72 -5.0807 2.00000
73 -5.0649 2.00000
74 -5.0365 2.00000
75 -5.0068 2.00000
76 -4.9585 2.00000
77 -4.9160 2.00000
78 -4.8896 2.00000
79 -4.8827 2.00000
80 -4.8814 2.00000
81 -4.8810 2.00000
82 -4.8657 2.00000
83 -4.8540 2.00000
84 -4.8534 2.00000
85 -4.8285 2.00000
86 -4.8278 2.00000
87 -4.8169 2.00000
88 -4.7981 2.00000
89 -4.7956 2.00000
90 -4.7851 2.00000
91 -4.7746 2.00000
92 -4.7649 2.00000
93 -4.7520 2.00000
94 -4.7430 2.00000
95 -4.7325 2.00000
96 -4.7296 2.00000
97 -4.7169 2.00000
98 -4.7164 2.00000
99 -4.6835 2.00000
100 -4.6476 2.00000
101 -4.5955 2.00000
102 -4.4989 2.00000
103 -4.4661 2.00000
104 -4.4409 2.00000
105 -4.3567 2.00000
106 -4.2982 2.00000
107 -4.2755 2.00000
108 -4.2356 2.00000
109 -4.2107 2.00000
110 -4.2074 2.00000
111 -4.1584 2.00000
112 -4.1414 2.00000
113 -3.8521 2.00000
114 -3.8415 2.00000
115 -3.7817 2.00000
116 -3.7583 2.00000
117 -3.7345 2.00000
118 -3.7146 2.00000
119 -3.6481 2.00000
120 -3.5109 2.00000
121 -3.4995 2.00000
122 -3.4589 2.00000
123 -3.4107 2.00000
124 -3.4020 2.00000
125 -3.3951 2.00000
126 -3.3517 2.00000
127 -3.3025 2.00000
128 -3.2691 2.00000
129 -3.1952 2.00000
130 -3.1886 2.00000
131 -3.1809 2.00000
132 -3.1613 2.00000
133 -3.1413 2.00000
134 -3.1201 2.00000
135 -3.1037 2.00000
136 -3.0908 2.00000
137 -3.0873 2.00000
138 -3.0838 2.00000
139 -3.0574 2.00000
140 -3.0531 2.00000
141 -3.0506 2.00000
142 -3.0340 2.00000
143 -3.0304 2.00000
144 -3.0256 2.00000
145 -3.0122 2.00000
146 -2.9861 2.00000
147 -2.9809 2.00000
148 -2.9781 2.00000
149 -2.9707 2.00000
150 -2.9442 2.00000
151 -2.9384 2.00000
152 -2.9191 2.00000
153 -2.9112 2.00000
154 -2.9000 2.00000
155 -2.8908 2.00000
156 -2.8654 2.00000
157 -2.8644 2.00000
158 -2.8253 2.00000
159 -2.8139 2.00000
160 -2.7663 2.00000
161 -2.7531 2.00000
162 -2.7479 2.00000
163 -2.6998 2.00000
164 -2.6968 2.00000
165 -2.6590 2.00000
166 -2.6507 2.00000
167 -2.6236 2.00000
168 -2.6208 2.00000
169 -2.6040 2.00000
170 -2.6030 2.00000
171 -2.5879 2.00000
172 -2.5790 2.00000
173 -2.5569 2.00000
174 -2.5386 2.00000
175 -2.5309 2.00000
176 -2.5252 2.00000
177 -2.5064 2.00000
178 -2.4939 2.00000
179 -2.4873 2.00000
180 -2.4796 2.00000
181 -2.4738 2.00000
182 -2.4735 2.00000
183 -2.4577 2.00000
184 -2.4570 2.00000
185 -2.4494 2.00000
186 -2.4408 2.00000
187 -2.4358 2.00000
188 -2.4353 2.00000
189 -2.4172 2.00000
190 -2.4165 2.00000
191 -2.4100 2.00000
192 -2.4019 2.00000
193 -2.3920 2.00000
194 -2.3802 2.00000
195 -2.3708 2.00000
196 -2.3568 2.00000
197 -2.3052 2.00000
198 -2.2753 2.00000
199 -2.2616 2.00000
200 -2.2241 2.00000
201 -2.2174 2.00000
202 -2.2108 2.00000
203 -2.2032 2.00000
204 -2.1579 2.00000
205 -1.9940 2.00000
206 -1.9538 2.00000
207 -1.9433 2.00000
208 -1.9024 2.00000
209 -1.8202 2.00000
210 -1.6728 2.00000
211 -1.6117 2.00000
212 -1.5002 2.00000
213 -1.4389 2.00000
214 -1.4331 2.00000
215 -1.3417 2.00000
216 -1.2609 2.00000
217 -1.2313 2.00000
218 -1.1893 2.00000
219 -1.1820 2.00000
220 -1.1632 2.00000
221 -1.1616 2.00000
222 -1.1336 2.00000
223 -1.1310 2.00000
224 -1.0727 2.00000
225 -0.9260 2.00000
226 -0.8870 2.00000
227 -0.8807 2.00000
228 -0.8205 2.00000
229 -0.6461 2.00000
230 -0.5957 2.00000
231 -0.4964 2.00000
232 -0.4484 2.00000
233 -0.3973 2.00000
234 -0.3375 2.00000
235 -0.2233 2.00000
236 -0.1509 2.00000
237 -0.1273 2.00000
238 -0.1218 2.00000
239 -0.1120 2.00000
240 -0.0365 2.00000
241 -0.0315 2.00000
242 -0.0166 2.00000
243 0.0412 2.00000
244 0.0527 2.00000
245 0.0609 2.00000
246 0.1404 2.00000
247 0.1776 2.00000
248 0.2741 2.00000
249 0.3058 2.00000
250 0.3101 2.00000
251 0.3343 2.00000
252 0.3379 2.00000
253 0.3735 2.00000
254 0.3749 2.00000
255 0.4242 2.00000
256 0.5241 2.00000
257 0.5263 2.00000
258 0.5566 2.00000
259 0.6337 2.00000
260 0.7007 2.00000
261 0.7017 2.00000
262 0.7042 2.00000
263 0.7048 2.00000
264 0.7096 2.00000
265 0.7776 2.00000
266 0.7942 2.00000
267 0.8616 2.00000
268 0.8736 2.00000
269 1.0054 2.00000
270 1.0061 2.00000
271 1.0148 2.00000
272 1.0214 2.00000
273 1.1617 2.00000
274 1.1648 2.00000
275 1.2422 2.00000
276 1.2555 2.00000
277 1.3036 2.00000
278 1.3122 2.00000
279 1.4117 2.00000
280 1.4244 2.00000
281 1.4828 2.00000
282 1.4943 2.00000
283 1.5055 2.00000
284 1.5386 2.00000
285 1.6105 2.00000
286 1.7126 2.00000
287 1.7179 2.00000
288 1.9235 2.00000
289 3.3919 0.00000
290 3.6172 0.00000
291 3.9567 0.00000
292 4.3557 0.00000
293 4.7899 0.00000
294 5.2442 0.00000
295 5.4681 0.00000
296 5.6714 0.00000
297 5.9008 0.00000
298 6.1135 0.00000
299 6.3958 0.00000
300 6.4446 0.00000
301 6.5754 0.00000
302 6.5786 0.00000
303 6.6272 0.00000
304 6.7064 0.00000
305 6.7565 0.00000
306 6.8145 0.00000
307 6.9208 0.00000
308 7.0439 0.00000
309 7.1038 0.00000
310 7.1597 0.00000
311 7.2047 0.00000
312 7.2624 0.00000
313 7.2890 0.00000
314 7.3038 0.00000
315 7.4069 0.00000
316 7.4433 0.00000
317 7.4462 0.00000
318 7.4880 0.00000
319 7.5028 0.00000
320 7.5441 0.00000
321 7.6215 0.00000
322 7.6503 0.00000
323 7.6533 0.00000
324 7.7508 0.00000
325 7.8410 0.00000
326 7.8688 0.00000
327 8.0327 0.00000
328 8.0537 0.00000
329 8.0906 0.00000
330 8.2094 0.00000
331 8.3037 0.00000
332 8.3382 0.00000
333 8.3975 0.00000
334 8.4282 0.00000
335 8.6534 0.00000
336 8.6729 0.00000
337 8.6959 0.00000
338 8.7092 0.00000
339 8.7225 0.00000
340 8.7282 0.00000
341 8.7795 0.00000
342 8.9394 0.00000
343 8.9673 0.00000
344 8.9899 0.00000
345 9.0123 0.00000
346 9.0648 0.00000
347 9.0712 0.00000
348 9.0857 0.00000
k-point 6 : 0.1667 0.1667 0.0000
band No. band energies occupation
1 -14.5156 2.00000
2 -14.5153 2.00000
3 -14.4331 2.00000
4 -14.4078 2.00000
5 -14.3636 2.00000
6 -14.3155 2.00000
7 -14.2673 2.00000
8 -14.2224 2.00000
9 -14.1833 2.00000
10 -14.1498 2.00000
11 -14.1197 2.00000
12 -14.0938 2.00000
13 -14.0733 2.00000
14 -14.0576 2.00000
15 -14.0438 2.00000
16 -14.0393 2.00000
17 -12.8308 2.00000
18 -12.7410 2.00000
19 -12.6093 2.00000
20 -12.4419 2.00000
21 -12.2482 2.00000
22 -12.0402 2.00000
23 -11.8320 2.00000
24 -11.6388 2.00000
25 -11.4759 2.00000
26 -11.3546 2.00000
27 -11.2972 2.00000
28 -11.2805 2.00000
29 -11.2741 2.00000
30 -11.2588 2.00000
31 -11.2044 2.00000
32 -11.2042 2.00000
33 -5.8350 2.00000
34 -5.7779 2.00000
35 -5.7778 2.00000
36 -5.7654 2.00000
37 -5.7387 2.00000
38 -5.7372 2.00000
39 -5.7046 2.00000
40 -5.6861 2.00000
41 -5.6770 2.00000
42 -5.6476 2.00000
43 -5.6079 2.00000
44 -5.5954 2.00000
45 -5.5924 2.00000
46 -5.5800 2.00000
47 -5.5667 2.00000
48 -5.5613 2.00000
49 -5.5489 2.00000
50 -5.5366 2.00000
51 -5.5193 2.00000
52 -5.5020 2.00000
53 -5.4757 2.00000
54 -5.4723 2.00000
55 -5.4486 2.00000
56 -5.4337 2.00000
57 -5.4171 2.00000
58 -5.4025 2.00000
59 -5.3802 2.00000
60 -5.3770 2.00000
61 -5.3467 2.00000
62 -5.3399 2.00000
63 -5.3007 2.00000
64 -5.2985 2.00000
65 -5.2611 2.00000
66 -5.2449 2.00000
67 -5.2237 2.00000
68 -5.1946 2.00000
69 -5.1807 2.00000
70 -5.1623 2.00000
71 -5.1331 2.00000
72 -5.1216 2.00000
73 -5.0956 2.00000
74 -5.0608 2.00000
75 -5.0149 2.00000
76 -5.0006 2.00000
77 -4.9179 2.00000
78 -4.9163 2.00000
79 -4.8681 2.00000
80 -4.8673 2.00000
81 -4.8645 2.00000
82 -4.8544 2.00000
83 -4.8400 2.00000
84 -4.8397 2.00000
85 -4.8139 2.00000
86 -4.8116 2.00000
87 -4.8042 2.00000
88 -4.7932 2.00000
89 -4.7836 2.00000
90 -4.7815 2.00000
91 -4.7637 2.00000
92 -4.7589 2.00000
93 -4.7534 2.00000
94 -4.7419 2.00000
95 -4.7377 2.00000
96 -4.7315 2.00000
97 -4.7211 2.00000
98 -4.7069 2.00000
99 -4.6704 2.00000
100 -4.6590 2.00000
101 -4.6102 2.00000
102 -4.5774 2.00000
103 -4.5442 2.00000
104 -4.5321 2.00000
105 -4.4805 2.00000
106 -4.4621 2.00000
107 -4.3873 2.00000
108 -4.3739 2.00000
109 -4.2866 2.00000
110 -4.2691 2.00000
111 -4.2182 2.00000
112 -4.2156 2.00000
113 -4.0333 2.00000
114 -3.9758 2.00000
115 -3.8185 2.00000
116 -3.7600 2.00000
117 -3.6251 2.00000
118 -3.5893 2.00000
119 -3.5411 2.00000
120 -3.4719 2.00000
121 -3.4385 2.00000
122 -3.4182 2.00000
123 -3.3837 2.00000
124 -3.3727 2.00000
125 -3.3433 2.00000
126 -3.3323 2.00000
127 -3.3118 2.00000
128 -3.2847 2.00000
129 -3.2381 2.00000
130 -3.1666 2.00000
131 -3.1499 2.00000
132 -3.1380 2.00000
133 -3.1369 2.00000
134 -3.1253 2.00000
135 -3.1095 2.00000
136 -3.1055 2.00000
137 -3.0882 2.00000
138 -3.0854 2.00000
139 -3.0658 2.00000
140 -3.0611 2.00000
141 -3.0427 2.00000
142 -3.0365 2.00000
143 -3.0251 2.00000
144 -3.0193 2.00000
145 -3.0110 2.00000
146 -3.0063 2.00000
147 -2.9787 2.00000
148 -2.9752 2.00000
149 -2.9725 2.00000
150 -2.9662 2.00000
151 -2.9439 2.00000
152 -2.9414 2.00000
153 -2.9307 2.00000
154 -2.9235 2.00000
155 -2.8995 2.00000
156 -2.8884 2.00000
157 -2.8671 2.00000
158 -2.8517 2.00000
159 -2.8386 2.00000
160 -2.8346 2.00000
161 -2.8142 2.00000
162 -2.7922 2.00000
163 -2.7694 2.00000
164 -2.7541 2.00000
165 -2.7318 2.00000
166 -2.6873 2.00000
167 -2.6846 2.00000
168 -2.6808 2.00000
169 -2.6202 2.00000
170 -2.6092 2.00000
171 -2.5897 2.00000
172 -2.5864 2.00000
173 -2.5857 2.00000
174 -2.5510 2.00000
175 -2.5427 2.00000
176 -2.5274 2.00000
177 -2.5113 2.00000
178 -2.5091 2.00000
179 -2.4900 2.00000
180 -2.4810 2.00000
181 -2.4741 2.00000
182 -2.4704 2.00000
183 -2.4694 2.00000
184 -2.4564 2.00000
185 -2.4539 2.00000
186 -2.4394 2.00000
187 -2.4343 2.00000
188 -2.4334 2.00000
189 -2.4283 2.00000
190 -2.4199 2.00000
191 -2.4124 2.00000
192 -2.4086 2.00000
193 -2.4062 2.00000
194 -2.3875 2.00000
195 -2.3857 2.00000
196 -2.3787 2.00000
197 -2.3544 2.00000
198 -2.3390 2.00000
199 -2.3054 2.00000
200 -2.2925 2.00000
201 -2.2455 2.00000
202 -2.2339 2.00000
203 -2.1477 2.00000
204 -1.9675 2.00000
205 -1.9382 2.00000
206 -1.8540 2.00000
207 -1.7325 2.00000
208 -1.7156 2.00000
209 -1.6418 2.00000
210 -1.5318 2.00000
211 -1.4983 2.00000
212 -1.4427 2.00000
213 -1.4333 2.00000
214 -1.3380 2.00000
215 -1.3294 2.00000
216 -1.2280 2.00000
217 -1.1928 2.00000
218 -1.1757 2.00000
219 -1.1495 2.00000
220 -1.1014 2.00000
221 -1.0753 2.00000
222 -1.0582 2.00000
223 -1.0171 2.00000
224 -0.8546 2.00000
225 -0.8478 2.00000
226 -0.8366 2.00000
227 -0.8149 2.00000
228 -0.7832 2.00000
229 -0.6006 2.00000
230 -0.5440 2.00000
231 -0.4470 2.00000
232 -0.4275 2.00000
233 -0.3726 2.00000
234 -0.3007 2.00000
235 -0.1704 2.00000
236 -0.1390 2.00000
237 -0.1281 2.00000
238 -0.0685 2.00000
239 -0.0248 2.00000
240 0.0097 2.00000
241 0.0534 2.00000
242 0.0545 2.00000
243 0.0582 2.00000
244 0.0722 2.00000
245 0.1176 2.00000
246 0.1323 2.00000
247 0.1490 2.00000
248 0.1714 2.00000
249 0.2473 2.00000
250 0.2722 2.00000
251 0.3110 2.00000
252 0.3345 2.00000
253 0.3408 2.00000
254 0.3783 2.00000
255 0.3938 2.00000
256 0.4260 2.00000
257 0.4579 2.00000
258 0.5203 2.00000
259 0.5205 2.00000
260 0.5338 2.00000
261 0.6330 2.00000
262 0.6421 2.00000
263 0.6491 2.00000
264 0.6595 2.00000
265 0.7763 2.00000
266 0.7767 2.00000
267 0.9120 2.00000
268 0.9182 2.00000
269 0.9654 2.00000
270 0.9772 2.00000
271 1.0399 2.00000
272 1.0511 2.00000
273 1.1624 2.00000
274 1.1632 2.00000
275 1.2381 2.00000
276 1.2733 2.00000
277 1.3168 2.00000
278 1.3280 2.00000
279 1.4622 2.00000
280 1.4911 2.00000
281 1.5307 2.00000
282 1.5505 2.00000
283 1.6400 2.00000
284 1.6566 2.00000
285 1.6895 2.00000
286 1.6913 2.00000
287 1.7846 2.00000
288 1.7929 2.00000
289 3.6677 0.00000
290 3.8617 0.00000
291 4.1705 0.00000
292 4.5388 0.00000
293 4.9404 0.00000
294 5.3584 0.00000
295 5.6330 0.00000
296 5.7532 0.00000
297 6.0430 0.00000
298 6.1690 0.00000
299 6.3603 0.00000
300 6.5610 0.00000
301 6.5932 0.00000
302 6.6077 0.00000
303 6.6719 0.00000
304 6.7569 0.00000
305 6.7905 0.00000
306 6.8066 0.00000
307 6.9996 0.00000
308 7.0243 0.00000
309 7.0492 0.00000
310 7.1079 0.00000
311 7.2183 0.00000
312 7.2366 0.00000
313 7.2885 0.00000
314 7.3365 0.00000
315 7.3437 0.00000
316 7.4235 0.00000
317 7.5011 0.00000
318 7.5238 0.00000
319 7.5951 0.00000
320 7.6429 0.00000
321 7.6986 0.00000
322 7.8377 0.00000
323 7.8473 0.00000
324 7.8680 0.00000
325 7.8686 0.00000
326 7.9989 0.00000
327 8.0627 0.00000
328 8.1690 0.00000
329 8.1739 0.00000
330 8.2177 0.00000
331 8.2857 0.00000
332 8.3203 0.00000
333 8.3760 0.00000
334 8.4147 0.00000
335 8.4722 0.00000
336 8.5108 0.00000
337 8.7149 0.00000
338 8.7490 0.00000
339 8.8225 0.00000
340 8.8983 0.00000
341 8.9355 0.00000
342 8.9636 0.00000
343 9.0128 0.00000
344 9.0198 0.00000
345 9.0611 0.00000
346 9.0633 0.00000
347 9.0887 0.00000
348 9.2952 0.00000
k-point 7 : 0.3333 0.1667 0.0000
band No. band energies occupation
1 -14.4513 2.00000
2 -14.4512 2.00000
3 -14.3596 2.00000
4 -14.3477 2.00000
5 -14.3156 2.00000
6 -14.2841 2.00000
7 -14.2527 2.00000
8 -14.2236 2.00000
9 -14.1967 2.00000
10 -14.1717 2.00000
11 -14.1504 2.00000
12 -14.1366 2.00000
13 -14.1203 2.00000
14 -14.1172 2.00000
15 -14.0926 2.00000
16 -14.0926 2.00000
17 -12.5495 2.00000
18 -12.4684 2.00000
19 -12.3518 2.00000
20 -12.2065 2.00000
21 -12.0433 2.00000
22 -11.8754 2.00000
23 -11.7177 2.00000
24 -11.6706 2.00000
25 -11.6245 2.00000
26 -11.5855 2.00000
27 -11.5662 2.00000
28 -11.5079 2.00000
29 -11.4924 2.00000
30 -11.4661 2.00000
31 -11.4171 2.00000
32 -11.4142 2.00000
33 -5.8133 2.00000
34 -5.7478 2.00000
35 -5.7327 2.00000
36 -5.7158 2.00000
37 -5.6975 2.00000
38 -5.6732 2.00000
39 -5.6579 2.00000
40 -5.6406 2.00000
41 -5.6042 2.00000
42 -5.5706 2.00000
43 -5.5607 2.00000
44 -5.5436 2.00000
45 -5.5435 2.00000
46 -5.5362 2.00000
47 -5.5242 2.00000
48 -5.5201 2.00000
49 -5.5169 2.00000
50 -5.5091 2.00000
51 -5.4998 2.00000
52 -5.4924 2.00000
53 -5.4682 2.00000
54 -5.4679 2.00000
55 -5.4476 2.00000
56 -5.4428 2.00000
57 -5.4167 2.00000
58 -5.4140 2.00000
59 -5.4053 2.00000
60 -5.4050 2.00000
61 -5.3839 2.00000
62 -5.3787 2.00000
63 -5.3722 2.00000
64 -5.3686 2.00000
65 -5.3399 2.00000
66 -5.3243 2.00000
67 -5.3024 2.00000
68 -5.2767 2.00000
69 -5.2479 2.00000
70 -5.2380 2.00000
71 -5.2182 2.00000
72 -5.1907 2.00000
73 -5.1530 2.00000
74 -5.1454 2.00000
75 -5.1105 2.00000
76 -5.1077 2.00000
77 -4.9802 2.00000
78 -4.9791 2.00000
79 -4.9067 2.00000
80 -4.9039 2.00000
81 -4.8596 2.00000
82 -4.8572 2.00000
83 -4.8447 2.00000
84 -4.8246 2.00000
85 -4.8064 2.00000
86 -4.7999 2.00000
87 -4.7944 2.00000
88 -4.7921 2.00000
89 -4.7817 2.00000
90 -4.7769 2.00000
91 -4.7655 2.00000
92 -4.7651 2.00000
93 -4.7597 2.00000
94 -4.7502 2.00000
95 -4.7476 2.00000
96 -4.7409 2.00000
97 -4.7373 2.00000
98 -4.7174 2.00000
99 -4.7163 2.00000
100 -4.7064 2.00000
101 -4.6862 2.00000
102 -4.6834 2.00000
103 -4.6604 2.00000
104 -4.6467 2.00000
105 -4.6112 2.00000
106 -4.6076 2.00000
107 -4.5198 2.00000
108 -4.4797 2.00000
109 -4.3171 2.00000
110 -4.3012 2.00000
111 -4.2760 2.00000
112 -4.2642 2.00000
113 -4.1757 2.00000
114 -4.1430 2.00000
115 -3.9843 2.00000
116 -3.9250 2.00000
117 -3.6993 2.00000
118 -3.6947 2.00000
119 -3.5733 2.00000
120 -3.5299 2.00000
121 -3.4576 2.00000
122 -3.4571 2.00000
123 -3.3651 2.00000
124 -3.3553 2.00000
125 -3.3356 2.00000
126 -3.3036 2.00000
127 -3.2441 2.00000
128 -3.2332 2.00000
129 -3.1206 2.00000
130 -3.1200 2.00000
131 -3.1001 2.00000
132 -3.0883 2.00000
133 -3.0759 2.00000
134 -3.0695 2.00000
135 -3.0482 2.00000
136 -3.0404 2.00000
137 -3.0268 2.00000
138 -3.0254 2.00000
139 -3.0088 2.00000
140 -3.0020 2.00000
141 -2.9972 2.00000
142 -2.9920 2.00000
143 -2.9886 2.00000
144 -2.9882 2.00000
145 -2.9746 2.00000
146 -2.9719 2.00000
147 -2.9670 2.00000
148 -2.9610 2.00000
149 -2.9539 2.00000
150 -2.9515 2.00000
151 -2.9440 2.00000
152 -2.9352 2.00000
153 -2.9218 2.00000
154 -2.9190 2.00000
155 -2.9009 2.00000
156 -2.8978 2.00000
157 -2.8872 2.00000
158 -2.8720 2.00000
159 -2.8569 2.00000
160 -2.8567 2.00000
161 -2.8388 2.00000
162 -2.8343 2.00000
163 -2.7888 2.00000
164 -2.7771 2.00000
165 -2.7757 2.00000
166 -2.7538 2.00000
167 -2.7046 2.00000
168 -2.7010 2.00000
169 -2.6569 2.00000
170 -2.6529 2.00000
171 -2.6217 2.00000
172 -2.6134 2.00000
173 -2.5856 2.00000
174 -2.5780 2.00000
175 -2.5698 2.00000
176 -2.5614 2.00000
177 -2.5435 2.00000
178 -2.5195 2.00000
179 -2.4977 2.00000
180 -2.4896 2.00000
181 -2.4871 2.00000
182 -2.4690 2.00000
183 -2.4652 2.00000
184 -2.4603 2.00000
185 -2.4575 2.00000
186 -2.4481 2.00000
187 -2.4409 2.00000
188 -2.4392 2.00000
189 -2.4296 2.00000
190 -2.4231 2.00000
191 -2.4175 2.00000
192 -2.4161 2.00000
193 -2.4088 2.00000
194 -2.4019 2.00000
195 -2.4010 2.00000
196 -2.3861 2.00000
197 -2.3809 2.00000
198 -2.3733 2.00000
199 -2.3729 2.00000
200 -2.3473 2.00000
201 -2.3473 2.00000
202 -2.2958 2.00000
203 -2.2807 2.00000
204 -2.2091 2.00000
205 -1.9916 2.00000
206 -1.7377 2.00000
207 -1.6875 2.00000
208 -1.6782 2.00000
209 -1.5114 2.00000
210 -1.4908 2.00000
211 -1.4789 2.00000
212 -1.4254 2.00000
213 -1.3782 2.00000
214 -1.2815 2.00000
215 -1.2161 2.00000
216 -1.2137 2.00000
217 -1.1007 2.00000
218 -1.0730 2.00000
219 -1.0515 2.00000
220 -0.9568 2.00000
221 -0.9346 2.00000
222 -0.9189 2.00000
223 -0.8864 2.00000
224 -0.8707 2.00000
225 -0.8520 2.00000
226 -0.7258 2.00000
227 -0.6902 2.00000
228 -0.5695 2.00000
229 -0.5623 2.00000
230 -0.3789 2.00000
231 -0.3388 2.00000
232 -0.2317 2.00000
233 -0.2162 2.00000
234 -0.1643 2.00000
235 -0.1510 2.00000
236 -0.1491 2.00000
237 -0.1434 2.00000
238 -0.1035 2.00000
239 -0.0734 2.00000
240 -0.0405 2.00000
241 0.0158 2.00000
242 0.0605 2.00000
243 0.1017 2.00000
244 0.1581 2.00000
245 0.1736 2.00000
246 0.2155 2.00000
247 0.2513 2.00000
248 0.2745 2.00000
249 0.2995 2.00000
250 0.3047 2.00000
251 0.3605 2.00000
252 0.4206 2.00000
253 0.4614 2.00000
254 0.4775 2.00000
255 0.5331 2.00000
256 0.5797 2.00000
257 0.6555 2.00000
258 0.6805 2.00000
259 0.6929 2.00000
260 0.7285 2.00000
261 0.7809 2.00000
262 0.8237 2.00000
263 0.8742 2.00000
264 0.8763 2.00000
265 0.8879 2.00000
266 0.8919 2.00000
267 0.9467 2.00000
268 0.9493 2.00000
269 0.9546 2.00000
270 0.9602 2.00000
271 1.0084 2.00000
272 1.0096 2.00000
273 1.0555 2.00000
274 1.0589 2.00000
275 1.1309 2.00000
276 1.1835 2.00000
277 1.2156 2.00000
278 1.2356 2.00000
279 1.3710 2.00000
280 1.3889 2.00000
281 1.4269 2.00000
282 1.4563 2.00000
283 1.5233 2.00000
284 1.5397 2.00000
285 1.5762 2.00000
286 1.5820 2.00000
287 1.6105 2.00000
288 1.6125 2.00000
289 4.4245 0.00000
290 4.5607 0.00000
291 4.8019 0.00000
292 5.0961 0.00000
293 5.4149 0.00000
294 5.7323 0.00000
295 6.0090 0.00000
296 6.0550 0.00000
297 6.3101 0.00000
298 6.3364 0.00000
299 6.4343 0.00000
300 6.6204 0.00000
301 6.6496 0.00000
302 6.6537 0.00000
303 6.6546 0.00000
304 6.7354 0.00000
305 6.8112 0.00000
306 6.8451 0.00000
307 6.8586 0.00000
308 6.9626 0.00000
309 6.9898 0.00000
310 7.0832 0.00000
311 7.1031 0.00000
312 7.1558 0.00000
313 7.2228 0.00000
314 7.2443 0.00000
315 7.3135 0.00000
316 7.3379 0.00000
317 7.3944 0.00000
318 7.4375 0.00000
319 7.6641 0.00000
320 7.6822 0.00000
321 7.7478 0.00000
322 7.8394 0.00000
323 8.0208 0.00000
324 8.1470 0.00000
325 8.1557 0.00000
326 8.2129 0.00000
327 8.2245 0.00000
328 8.2362 0.00000
329 8.2423 0.00000
330 8.3134 0.00000
331 8.3247 0.00000
332 8.3532 0.00000
333 8.4152 0.00000
334 8.4420 0.00000
335 8.5021 0.00000
336 8.5463 0.00000
337 8.8122 0.00000
338 8.8252 0.00000
339 8.8793 0.00000
340 8.9459 0.00000
341 9.0102 0.00000
342 9.0206 0.00000
343 9.1421 0.00000
344 9.1553 0.00000
345 9.2039 0.00000
346 9.2501 0.00000
347 9.2566 0.00000
348 9.2776 0.00000
k-point 8 : 0.5000 0.1667 0.0000
band No. band energies occupation
1 -14.4030 2.00000
2 -14.4030 2.00000
3 -14.3109 2.00000
4 -14.3109 2.00000
5 -14.2607 2.00000
6 -14.2607 2.00000
7 -14.2364 2.00000
8 -14.2364 2.00000
9 -14.2126 2.00000
10 -14.2126 2.00000
11 -14.1822 2.00000
12 -14.1822 2.00000
13 -14.1497 2.00000
14 -14.1497 2.00000
15 -14.1172 2.00000
16 -14.1172 2.00000
17 -12.1329 2.00000
18 -12.1329 2.00000
19 -12.0667 2.00000
20 -12.0667 2.00000
21 -11.9754 2.00000
22 -11.9754 2.00000
23 -11.8671 2.00000
24 -11.8671 2.00000
25 -11.7537 2.00000
26 -11.7537 2.00000
27 -11.6500 2.00000
28 -11.6500 2.00000
29 -11.5740 2.00000
30 -11.5740 2.00000
31 -11.5147 2.00000
32 -11.5147 2.00000
33 -5.7761 2.00000
34 -5.7761 2.00000
35 -5.7271 2.00000
36 -5.7271 2.00000
37 -5.6585 2.00000
38 -5.6585 2.00000
39 -5.5716 2.00000
40 -5.5716 2.00000
41 -5.5001 2.00000
42 -5.5001 2.00000
43 -5.4966 2.00000
44 -5.4966 2.00000
45 -5.4866 2.00000
46 -5.4866 2.00000
47 -5.4769 2.00000
48 -5.4769 2.00000
49 -5.4679 2.00000
50 -5.4679 2.00000
51 -5.4600 2.00000
52 -5.4600 2.00000
53 -5.4459 2.00000
54 -5.4459 2.00000
55 -5.4314 2.00000
56 -5.4314 2.00000
57 -5.4306 2.00000
58 -5.4306 2.00000
59 -5.4220 2.00000
60 -5.4220 2.00000
61 -5.4187 2.00000
62 -5.4187 2.00000
63 -5.4123 2.00000
64 -5.4123 2.00000
65 -5.4033 2.00000
66 -5.4033 2.00000
67 -5.3772 2.00000
68 -5.3772 2.00000
69 -5.3668 2.00000
70 -5.3668 2.00000
71 -5.2921 2.00000
72 -5.2921 2.00000
73 -5.2103 2.00000
74 -5.2103 2.00000
75 -5.1102 2.00000
76 -5.1102 2.00000
77 -5.0039 2.00000
78 -5.0039 2.00000
79 -4.9646 2.00000
80 -4.9646 2.00000
81 -4.8688 2.00000
82 -4.8688 2.00000
83 -4.8587 2.00000
84 -4.8587 2.00000
85 -4.8432 2.00000
86 -4.8432 2.00000
87 -4.8213 2.00000
88 -4.8213 2.00000
89 -4.7959 2.00000
90 -4.7959 2.00000
91 -4.7779 2.00000
92 -4.7779 2.00000
93 -4.7446 2.00000
94 -4.7446 2.00000
95 -4.7349 2.00000
96 -4.7349 2.00000
97 -4.7274 2.00000
98 -4.7274 2.00000
99 -4.7200 2.00000
100 -4.7200 2.00000
101 -4.7056 2.00000
102 -4.7056 2.00000
103 -4.6675 2.00000
104 -4.6675 2.00000
105 -4.6358 2.00000
106 -4.6358 2.00000
107 -4.5708 2.00000
108 -4.5708 2.00000
109 -4.3049 2.00000
110 -4.3049 2.00000
111 -4.2888 2.00000
112 -4.2888 2.00000
113 -4.1863 2.00000
114 -4.1863 2.00000
115 -4.0004 2.00000
116 -4.0004 2.00000
117 -3.7354 2.00000
118 -3.7354 2.00000
119 -3.5733 2.00000
120 -3.5733 2.00000
121 -3.4750 2.00000
122 -3.4750 2.00000
123 -3.3672 2.00000
124 -3.3672 2.00000
125 -3.3055 2.00000
126 -3.3055 2.00000
127 -3.2597 2.00000
128 -3.2597 2.00000
129 -3.1290 2.00000
130 -3.1290 2.00000
131 -3.0902 2.00000
132 -3.0902 2.00000
133 -3.0618 2.00000
134 -3.0618 2.00000
135 -2.9941 2.00000
136 -2.9941 2.00000
137 -2.9868 2.00000
138 -2.9868 2.00000
139 -2.9730 2.00000
140 -2.9730 2.00000
141 -2.9684 2.00000
142 -2.9684 2.00000
143 -2.9574 2.00000
144 -2.9574 2.00000
145 -2.9445 2.00000
146 -2.9445 2.00000
147 -2.9411 2.00000
148 -2.9411 2.00000
149 -2.9331 2.00000
150 -2.9331 2.00000
151 -2.9231 2.00000
152 -2.9231 2.00000
153 -2.9155 2.00000
154 -2.9155 2.00000
155 -2.9101 2.00000
156 -2.9101 2.00000
157 -2.8942 2.00000
158 -2.8942 2.00000
159 -2.8919 2.00000
160 -2.8919 2.00000
161 -2.8807 2.00000
162 -2.8807 2.00000
163 -2.8601 2.00000
164 -2.8601 2.00000
165 -2.8426 2.00000
166 -2.8426 2.00000
167 -2.7162 2.00000
168 -2.7162 2.00000
169 -2.6812 2.00000
170 -2.6812 2.00000
171 -2.5931 2.00000
172 -2.5931 2.00000
173 -2.5742 2.00000
174 -2.5742 2.00000
175 -2.5280 2.00000
176 -2.5280 2.00000
177 -2.5096 2.00000
178 -2.5096 2.00000
179 -2.4799 2.00000
180 -2.4799 2.00000
181 -2.4738 2.00000
182 -2.4738 2.00000
183 -2.4605 2.00000
184 -2.4605 2.00000
185 -2.4487 2.00000
186 -2.4487 2.00000
187 -2.4396 2.00000
188 -2.4396 2.00000
189 -2.4132 2.00000
190 -2.4132 2.00000
191 -2.4037 2.00000
192 -2.4037 2.00000
193 -2.3924 2.00000
194 -2.3924 2.00000
195 -2.3738 2.00000
196 -2.3738 2.00000
197 -2.3699 2.00000
198 -2.3699 2.00000
199 -2.3342 2.00000
200 -2.3342 2.00000
201 -2.3153 2.00000
202 -2.3153 2.00000
203 -2.0494 2.00000
204 -2.0494 2.00000
205 -1.8859 2.00000
206 -1.8859 2.00000
207 -1.8327 2.00000
208 -1.8327 2.00000
209 -1.7490 2.00000
210 -1.7490 2.00000
211 -1.6044 2.00000
212 -1.6044 2.00000
213 -1.4333 2.00000
214 -1.4333 2.00000
215 -1.2343 2.00000
216 -1.2343 2.00000
217 -1.0137 2.00000
218 -1.0137 2.00000
219 -0.8682 2.00000
220 -0.8682 2.00000
221 -0.8561 2.00000
222 -0.8561 2.00000
223 -0.8027 2.00000
224 -0.8027 2.00000
225 -0.6552 2.00000
226 -0.6552 2.00000
227 -0.6148 2.00000
228 -0.6148 2.00000
229 -0.6079 2.00000
230 -0.6079 2.00000
231 -0.5407 2.00000
232 -0.5407 2.00000
233 -0.3921 2.00000
234 -0.3921 2.00000
235 -0.3411 2.00000
236 -0.3411 2.00000
237 -0.1337 2.00000
238 -0.1337 2.00000
239 0.1366 2.00000
240 0.1366 2.00000
241 0.3523 2.00000
242 0.3523 2.00000
243 0.4609 2.00000
244 0.4609 2.00000
245 0.5320 2.00000
246 0.5320 2.00000
247 0.5601 2.00000
248 0.5601 2.00000
249 0.6284 2.00000
250 0.6284 2.00000
251 0.6436 2.00000
252 0.6436 2.00000
253 0.6450 2.00000
254 0.6450 2.00000
255 0.6797 2.00000
256 0.6797 2.00000
257 0.7460 2.00000
258 0.7460 2.00000
259 0.8057 2.00000
260 0.8057 2.00000
261 0.8164 2.00000
262 0.8164 2.00000
263 0.8386 2.00000
264 0.8386 2.00000
265 0.9042 2.00000
266 0.9042 2.00000
267 0.9335 2.00000
268 0.9335 2.00000
269 0.9671 2.00000
270 0.9671 2.00000
271 1.0275 2.00000
272 1.0275 2.00000
273 1.0816 2.00000
274 1.0816 2.00000
275 1.1227 2.00000
276 1.1227 2.00000
277 1.1827 2.00000
278 1.1827 2.00000
279 1.1944 2.00000
280 1.1944 2.00000
281 1.2620 2.00000
282 1.2620 2.00000
283 1.2690 2.00000
284 1.2690 2.00000
285 1.3343 2.00000
286 1.3343 2.00000
287 1.3353 2.00000
288 1.3353 2.00000
289 5.3956 0.00000
290 5.3956 0.00000
291 5.4854 0.00000
292 5.4854 0.00000
293 5.6669 0.00000
294 5.6669 0.00000
295 5.8912 0.00000
296 5.8912 0.00000
297 6.1296 0.00000
298 6.1296 0.00000
299 6.3720 0.00000
300 6.3720 0.00000
301 6.5933 0.00000
302 6.5933 0.00000
303 6.7849 0.00000
304 6.7849 0.00000
305 6.8123 0.00000
306 6.8123 0.00000
307 6.8597 0.00000
308 6.8597 0.00000
309 6.9596 0.00000
310 6.9596 0.00000
311 7.1458 0.00000
312 7.1458 0.00000
313 7.2909 0.00000
314 7.2909 0.00000
315 7.4115 0.00000
316 7.4115 0.00000
317 7.6898 0.00000
318 7.6898 0.00000
319 7.8240 0.00000
320 7.8240 0.00000
321 7.9711 0.00000
322 7.9711 0.00000
323 8.0319 0.00000
324 8.0319 0.00000
325 8.0550 0.00000
326 8.0550 0.00000
327 8.0870 0.00000
328 8.0870 0.00000
329 8.2192 0.00000
330 8.2192 0.00000
331 8.3817 0.00000
332 8.3817 0.00000
333 8.4461 0.00000
334 8.4461 0.00000
335 8.5528 0.00000
336 8.5528 0.00000
337 8.7211 0.00000
338 8.7211 0.00000
339 8.7933 0.00000
340 8.7933 0.00000
341 8.9443 0.00000
342 8.9443 0.00000
343 9.0488 0.00000
344 9.0488 0.00000
345 9.1343 0.00000
346 9.1343 0.00000
347 9.3234 0.00000
348 9.3236 0.00000
k-point 9 : 0.0000 0.3333 0.0000
band No. band energies occupation
1 -14.3969 2.00000
2 -14.3968 2.00000
3 -14.3084 2.00000
4 -14.2941 2.00000
5 -14.2601 2.00000
6 -14.2255 2.00000
7 -14.1909 2.00000
8 -14.1591 2.00000
9 -14.1304 2.00000
10 -14.1039 2.00000
11 -14.0801 2.00000
12 -14.0619 2.00000
13 -14.0467 2.00000
14 -14.0395 2.00000
15 -14.0208 2.00000
16 -14.0205 2.00000
17 -12.3733 2.00000
18 -12.2903 2.00000
19 -12.1701 2.00000
20 -12.0194 2.00000
21 -11.8482 2.00000
22 -11.6692 2.00000
23 -11.4965 2.00000
24 -11.3448 2.00000
25 -11.2715 2.00000
26 -11.2347 2.00000
27 -11.2280 2.00000
28 -11.1914 2.00000
29 -11.1593 2.00000
30 -11.1549 2.00000
31 -11.0974 2.00000
32 -11.0961 2.00000
33 -5.9482 2.00000
34 -5.9481 2.00000
35 -5.8962 2.00000
36 -5.8961 2.00000
37 -5.8304 2.00000
38 -5.8299 2.00000
39 -5.7609 2.00000
40 -5.7597 2.00000
41 -5.7100 2.00000
42 -5.6703 2.00000
43 -5.6167 2.00000
44 -5.6033 2.00000
45 -5.5754 2.00000
46 -5.5705 2.00000
47 -5.5097 2.00000
48 -5.4987 2.00000
49 -5.4655 2.00000
50 -5.4549 2.00000
51 -5.4208 2.00000
52 -5.4085 2.00000
53 -5.3885 2.00000
54 -5.3463 2.00000
55 -5.3366 2.00000
56 -5.2958 2.00000
57 -5.2715 2.00000
58 -5.2685 2.00000
59 -5.2663 2.00000
60 -5.2454 2.00000
61 -5.2190 2.00000
62 -5.2175 2.00000
63 -5.1972 2.00000
64 -5.1840 2.00000
65 -5.1728 2.00000
66 -5.1654 2.00000
67 -5.1437 2.00000
68 -5.1431 2.00000
69 -5.1266 2.00000
70 -5.0920 2.00000
71 -5.0664 2.00000
72 -5.0438 2.00000
73 -5.0026 2.00000
74 -4.9601 2.00000
75 -4.9567 2.00000
76 -4.9477 2.00000
77 -4.9239 2.00000
78 -4.8959 2.00000
79 -4.8891 2.00000
80 -4.8877 2.00000
81 -4.8722 2.00000
82 -4.8650 2.00000
83 -4.8515 2.00000
84 -4.8443 2.00000
85 -4.8313 2.00000
86 -4.7913 2.00000
87 -4.7909 2.00000
88 -4.7776 2.00000
89 -4.7713 2.00000
90 -4.7576 2.00000
91 -4.7434 2.00000
92 -4.7293 2.00000
93 -4.7200 2.00000
94 -4.7112 2.00000
95 -4.7013 2.00000
96 -4.6869 2.00000
97 -4.6767 2.00000
98 -4.6698 2.00000
99 -4.6223 2.00000
100 -4.6108 2.00000
101 -4.5284 2.00000
102 -4.5142 2.00000
103 -4.4089 2.00000
104 -4.4065 2.00000
105 -4.3633 2.00000
106 -4.3592 2.00000
107 -4.3117 2.00000
108 -4.2978 2.00000
109 -4.2672 2.00000
110 -4.2534 2.00000
111 -4.1984 2.00000
112 -4.1952 2.00000
113 -3.8096 2.00000
114 -3.7976 2.00000
115 -3.7759 2.00000
116 -3.7539 2.00000
117 -3.7187 2.00000
118 -3.6925 2.00000
119 -3.6917 2.00000
120 -3.6356 2.00000
121 -3.4949 2.00000
122 -3.4847 2.00000
123 -3.4565 2.00000
124 -3.3799 2.00000
125 -3.3440 2.00000
126 -3.3204 2.00000
127 -3.3098 2.00000
128 -3.2493 2.00000
129 -3.2122 2.00000
130 -3.2093 2.00000
131 -3.1974 2.00000
132 -3.1920 2.00000
133 -3.1818 2.00000
134 -3.1493 2.00000
135 -3.1356 2.00000
136 -3.1048 2.00000
137 -3.0821 2.00000
138 -3.0699 2.00000
139 -3.0331 2.00000
140 -3.0305 2.00000
141 -3.0184 2.00000
142 -3.0143 2.00000
143 -2.9837 2.00000
144 -2.9752 2.00000
145 -2.9676 2.00000
146 -2.9580 2.00000
147 -2.9470 2.00000
148 -2.9163 2.00000
149 -2.8962 2.00000
150 -2.8781 2.00000
151 -2.8504 2.00000
152 -2.8396 2.00000
153 -2.8342 2.00000
154 -2.8138 2.00000
155 -2.7890 2.00000
156 -2.7749 2.00000
157 -2.7665 2.00000
158 -2.7613 2.00000
159 -2.7486 2.00000
160 -2.7415 2.00000
161 -2.7215 2.00000
162 -2.7093 2.00000
163 -2.6943 2.00000
164 -2.6819 2.00000
165 -2.6752 2.00000
166 -2.6747 2.00000
167 -2.6580 2.00000
168 -2.6438 2.00000
169 -2.6231 2.00000
170 -2.5957 2.00000
171 -2.5738 2.00000
172 -2.5570 2.00000
173 -2.5561 2.00000
174 -2.5481 2.00000
175 -2.5352 2.00000
176 -2.5325 2.00000
177 -2.4996 2.00000
178 -2.4974 2.00000
179 -2.4968 2.00000
180 -2.4913 2.00000
181 -2.4891 2.00000
182 -2.4730 2.00000
183 -2.4696 2.00000
184 -2.4651 2.00000
185 -2.4520 2.00000
186 -2.4411 2.00000
187 -2.4364 2.00000
188 -2.4254 2.00000
189 -2.4190 2.00000
190 -2.4108 2.00000
191 -2.4070 2.00000
192 -2.4033 2.00000
193 -2.3960 2.00000
194 -2.3890 2.00000
195 -2.3887 2.00000
196 -2.3691 2.00000
197 -2.3673 2.00000
198 -2.3373 2.00000
199 -2.3247 2.00000
200 -2.2995 2.00000
201 -2.2558 2.00000
202 -2.2343 2.00000
203 -2.2301 2.00000
204 -2.2076 2.00000
205 -2.2048 2.00000
206 -2.1314 2.00000
207 -2.0827 2.00000
208 -1.8982 2.00000
209 -1.8781 2.00000
210 -1.7271 2.00000
211 -1.6500 2.00000
212 -1.6182 2.00000
213 -1.5397 2.00000
214 -1.4615 2.00000
215 -1.4429 2.00000
216 -1.4198 2.00000
217 -1.4035 2.00000
218 -1.3487 2.00000
219 -1.3406 2.00000
220 -1.3013 2.00000
221 -1.2484 2.00000
222 -1.2379 2.00000
223 -1.1997 2.00000
224 -1.1879 2.00000
225 -1.1499 2.00000
226 -1.1389 2.00000
227 -1.1243 2.00000
228 -1.1043 2.00000
229 -1.0961 2.00000
230 -1.0242 2.00000
231 -0.9913 2.00000
232 -0.8964 2.00000
233 -0.8860 2.00000
234 -0.7789 2.00000
235 -0.7541 2.00000
236 -0.6987 2.00000
237 -0.6981 2.00000
238 -0.5608 2.00000
239 -0.5142 2.00000
240 -0.4958 2.00000
241 -0.4388 2.00000
242 -0.4335 2.00000
243 -0.3531 2.00000
244 -0.3190 2.00000
245 -0.2960 2.00000
246 -0.2813 2.00000
247 -0.2642 2.00000
248 -0.2523 2.00000
249 -0.2288 2.00000
250 -0.1819 2.00000
251 -0.1750 2.00000
252 -0.1313 2.00000
253 -0.0993 2.00000
254 -0.0916 2.00000
255 -0.0635 2.00000
256 -0.0509 2.00000
257 0.0244 2.00000
258 0.0364 2.00000
259 0.0839 2.00000
260 0.0842 2.00000
261 0.1869 2.00000
262 0.2079 2.00000
263 0.2343 2.00000
264 0.2928 2.00000
265 0.3059 2.00000
266 0.3093 2.00000
267 0.3687 2.00000
268 0.4671 2.00000
269 0.4718 2.00000
270 0.4773 2.00000
271 0.4955 2.00000
272 0.6195 2.00000
273 0.6511 2.00000
274 0.6635 2.00000
275 0.6654 2.00000
276 0.7369 2.00000
277 0.8070 2.00000
278 0.8400 2.00000
279 0.9124 2.00000
280 0.9178 2.00000
281 0.9271 2.00000
282 0.9957 2.00000
283 1.0499 2.00000
284 1.2118 2.00000
285 1.2214 2.00000
286 1.4582 2.00000
287 1.4852 2.00000
288 1.5766 2.00000
289 4.8914 0.00000
290 4.9903 0.00000
291 5.1674 0.00000
292 5.2337 0.00000
293 5.2552 0.00000
294 5.4030 0.00000
295 5.4379 0.00000
296 5.4988 0.00000
297 5.7029 0.00000
298 5.7327 0.00000
299 5.8510 0.00000
300 6.0698 0.00000
301 6.0849 0.00000
302 6.2544 0.00000
303 6.2958 0.00000
304 6.4218 0.00000
305 6.4455 0.00000
306 6.4920 0.00000
307 6.5220 0.00000
308 6.6300 0.00000
309 6.6478 0.00000
310 6.7057 0.00000
311 6.8196 0.00000
312 6.9496 0.00000
313 6.9847 0.00000
314 7.0189 0.00000
315 7.0451 0.00000
316 7.1825 0.00000
317 7.2782 0.00000
318 7.3807 0.00000
319 7.4500 0.00000
320 7.4609 0.00000
321 7.4911 0.00000
322 7.5659 0.00000
323 7.6381 0.00000
324 7.6486 0.00000
325 7.9071 0.00000
326 8.0364 0.00000
327 8.0907 0.00000
328 8.1010 0.00000
329 8.1527 0.00000
330 8.1973 0.00000
331 8.2399 0.00000
332 8.2464 0.00000
333 8.6184 0.00000
334 8.6220 0.00000
335 8.7224 0.00000
336 8.7387 0.00000
337 8.7676 0.00000
338 8.7918 0.00000
339 8.8580 0.00000
340 8.8603 0.00000
341 8.9373 0.00000
342 8.9412 0.00000
343 9.1416 0.00000
344 9.1594 0.00000
345 9.2239 0.00000
346 9.3049 0.00000
347 9.3428 0.00000
348 9.3796 0.00000
k-point 10 : 0.1667 0.3333 0.0000
band No. band energies occupation
1 -14.3832 2.00000
2 -14.3832 2.00000
3 -14.2924 2.00000
4 -14.2814 2.00000
5 -14.2498 2.00000
6 -14.2190 2.00000
7 -14.1880 2.00000
8 -14.1591 2.00000
9 -14.1325 2.00000
10 -14.1075 2.00000
11 -14.0859 2.00000
12 -14.0707 2.00000
13 -14.0556 2.00000
14 -14.0511 2.00000
15 -14.0291 2.00000
16 -14.0290 2.00000
17 -12.3006 2.00000
18 -12.2200 2.00000
19 -12.1041 2.00000
20 -11.9596 2.00000
21 -11.7967 2.00000
22 -11.6282 2.00000
23 -11.4683 2.00000
24 -11.3430 2.00000
25 -11.3312 2.00000
26 -11.3022 2.00000
27 -11.2528 2.00000
28 -11.2312 2.00000
29 -11.2054 2.00000
30 -11.1842 2.00000
31 -11.1355 2.00000
32 -11.1317 2.00000
33 -5.8828 2.00000
34 -5.8827 2.00000
35 -5.8382 2.00000
36 -5.8378 2.00000
37 -5.7829 2.00000
38 -5.7822 2.00000
39 -5.7287 2.00000
40 -5.7237 2.00000
41 -5.6819 2.00000
42 -5.6412 2.00000
43 -5.5934 2.00000
44 -5.5871 2.00000
45 -5.5535 2.00000
46 -5.5500 2.00000
47 -5.5062 2.00000
48 -5.4997 2.00000
49 -5.4625 2.00000
50 -5.4580 2.00000
51 -5.4234 2.00000
52 -5.4078 2.00000
53 -5.3952 2.00000
54 -5.3633 2.00000
55 -5.3334 2.00000
56 -5.3295 2.00000
57 -5.3131 2.00000
58 -5.3090 2.00000
59 -5.2782 2.00000
60 -5.2654 2.00000
61 -5.2590 2.00000
62 -5.2330 2.00000
63 -5.2163 2.00000
64 -5.2017 2.00000
65 -5.1923 2.00000
66 -5.1874 2.00000
67 -5.1548 2.00000
68 -5.1525 2.00000
69 -5.1438 2.00000
70 -5.0915 2.00000
71 -5.0408 2.00000
72 -5.0345 2.00000
73 -5.0035 2.00000
74 -4.9964 2.00000
75 -4.9808 2.00000
76 -4.9679 2.00000
77 -4.9069 2.00000
78 -4.8935 2.00000
79 -4.8629 2.00000
80 -4.8620 2.00000
81 -4.8461 2.00000
82 -4.8412 2.00000
83 -4.8405 2.00000
84 -4.8147 2.00000
85 -4.8029 2.00000
86 -4.7944 2.00000
87 -4.7743 2.00000
88 -4.7719 2.00000
89 -4.7562 2.00000
90 -4.7433 2.00000
91 -4.7431 2.00000
92 -4.7318 2.00000
93 -4.7192 2.00000
94 -4.7098 2.00000
95 -4.7083 2.00000
96 -4.6920 2.00000
97 -4.6778 2.00000
98 -4.6500 2.00000
99 -4.6032 2.00000
100 -4.5558 2.00000
101 -4.4842 2.00000
102 -4.4618 2.00000
103 -4.4045 2.00000
104 -4.3987 2.00000
105 -4.3887 2.00000
106 -4.3812 2.00000
107 -4.3163 2.00000
108 -4.2966 2.00000
109 -4.2558 2.00000
110 -4.2543 2.00000
111 -4.1846 2.00000
112 -4.1601 2.00000
113 -4.1082 2.00000
114 -4.0417 2.00000
115 -3.9970 2.00000
116 -3.9486 2.00000
117 -3.9157 2.00000
118 -3.8445 2.00000
119 -3.7689 2.00000
120 -3.6981 2.00000
121 -3.5518 2.00000
122 -3.4932 2.00000
123 -3.4830 2.00000
124 -3.4110 2.00000
125 -3.3919 2.00000
126 -3.3276 2.00000
127 -3.3200 2.00000
128 -3.3000 2.00000
129 -3.2561 2.00000
130 -3.1985 2.00000
131 -3.1622 2.00000
132 -3.1604 2.00000
133 -3.1476 2.00000
134 -3.1451 2.00000
135 -3.1141 2.00000
136 -3.1022 2.00000
137 -3.0760 2.00000
138 -3.0675 2.00000
139 -3.0324 2.00000
140 -3.0312 2.00000
141 -3.0128 2.00000
142 -3.0109 2.00000
143 -2.9789 2.00000
144 -2.9733 2.00000
145 -2.9652 2.00000
146 -2.9618 2.00000
147 -2.9424 2.00000
148 -2.9372 2.00000
149 -2.9290 2.00000
150 -2.8938 2.00000
151 -2.8904 2.00000
152 -2.8658 2.00000
153 -2.8457 2.00000
154 -2.8315 2.00000
155 -2.8202 2.00000
156 -2.8131 2.00000
157 -2.7985 2.00000
158 -2.7825 2.00000
159 -2.7747 2.00000
160 -2.7608 2.00000
161 -2.7345 2.00000
162 -2.7282 2.00000
163 -2.7072 2.00000
164 -2.6899 2.00000
165 -2.6844 2.00000
166 -2.6834 2.00000
167 -2.6632 2.00000
168 -2.6630 2.00000
169 -2.6216 2.00000
170 -2.6138 2.00000
171 -2.5756 2.00000
172 -2.5706 2.00000
173 -2.5556 2.00000
174 -2.5445 2.00000
175 -2.5267 2.00000
176 -2.5222 2.00000
177 -2.5090 2.00000
178 -2.5032 2.00000
179 -2.4889 2.00000
180 -2.4797 2.00000
181 -2.4758 2.00000
182 -2.4711 2.00000
183 -2.4622 2.00000
184 -2.4568 2.00000
185 -2.4553 2.00000
186 -2.4394 2.00000
187 -2.4308 2.00000
188 -2.4235 2.00000
189 -2.4156 2.00000
190 -2.4126 2.00000
191 -2.4059 2.00000
192 -2.3907 2.00000
193 -2.3897 2.00000
194 -2.3880 2.00000
195 -2.3696 2.00000
196 -2.3696 2.00000
197 -2.3407 2.00000
198 -2.3180 2.00000
199 -2.2757 2.00000
200 -2.2689 2.00000
201 -2.2390 2.00000
202 -2.2354 2.00000
203 -2.2201 2.00000
204 -2.2004 2.00000
205 -2.1980 2.00000
206 -2.1243 2.00000
207 -2.0380 2.00000
208 -1.9581 2.00000
209 -1.9229 2.00000
210 -1.8716 2.00000
211 -1.8558 2.00000
212 -1.8472 2.00000
213 -1.7760 2.00000
214 -1.7319 2.00000
215 -1.6616 2.00000
216 -1.6393 2.00000
217 -1.6099 2.00000
218 -1.5354 2.00000
219 -1.5289 2.00000
220 -1.4213 2.00000
221 -1.3976 2.00000
222 -1.3318 2.00000
223 -1.2953 2.00000
224 -1.2329 2.00000
225 -1.2264 2.00000
226 -1.1280 2.00000
227 -1.0622 2.00000
228 -0.9878 2.00000
229 -0.8836 2.00000
230 -0.8487 2.00000
231 -0.8369 2.00000
232 -0.8168 2.00000
233 -0.7750 2.00000
234 -0.7597 2.00000
235 -0.7350 2.00000
236 -0.7119 2.00000
237 -0.6432 2.00000
238 -0.6178 2.00000
239 -0.6085 2.00000
240 -0.5857 2.00000
241 -0.5676 2.00000
242 -0.5309 2.00000
243 -0.5181 2.00000
244 -0.4269 2.00000
245 -0.3860 2.00000
246 -0.3149 2.00000
247 -0.2699 2.00000
248 -0.1870 2.00000
249 -0.1326 2.00000
250 -0.1209 2.00000
251 -0.1122 2.00000
252 -0.0608 2.00000
253 -0.0126 2.00000
254 0.0432 2.00000
255 0.0941 2.00000
256 0.1074 2.00000
257 0.1181 2.00000
258 0.1677 2.00000
259 0.2565 2.00000
260 0.3129 2.00000
261 0.3386 2.00000
262 0.3957 2.00000
263 0.4560 2.00000
264 0.5055 2.00000
265 0.5071 2.00000
266 0.5194 2.00000
267 0.5404 2.00000
268 0.5542 2.00000
269 0.5606 2.00000
270 0.5867 2.00000
271 0.6013 2.00000
272 0.6212 2.00000
273 0.6561 2.00000
274 0.7385 2.00000
275 0.7426 2.00000
276 0.7828 2.00000
277 0.7920 2.00000
278 0.8659 2.00000
279 0.8680 2.00000
280 0.9830 2.00000
281 1.0794 2.00000
282 1.1113 2.00000
283 1.1114 2.00000
284 1.1733 2.00000
285 1.2403 2.00000
286 1.3782 2.00000
287 1.3876 2.00000
288 1.5161 2.00000
289 4.9768 0.00000
290 5.0907 0.00000
291 5.2913 0.00000
292 5.5032 0.00000
293 5.5392 0.00000
294 5.5606 0.00000
295 5.7266 0.00000
296 5.7404 0.00000
297 5.7840 0.00000
298 6.0141 0.00000
299 6.0352 0.00000
300 6.0606 0.00000
301 6.2965 0.00000
302 6.3599 0.00000
303 6.4261 0.00000
304 6.4408 0.00000
305 6.5954 0.00000
306 6.6305 0.00000
307 6.6817 0.00000
308 6.7429 0.00000
309 6.7749 0.00000
310 6.9270 0.00000
311 6.9913 0.00000
312 6.9966 0.00000
313 7.0113 0.00000
314 7.1810 0.00000
315 7.2724 0.00000
316 7.2975 0.00000
317 7.3919 0.00000
318 7.5894 0.00000
319 7.5962 0.00000
320 7.6941 0.00000
321 7.7547 0.00000
322 7.8279 0.00000
323 7.8824 0.00000
324 7.9196 0.00000
325 8.0199 0.00000
326 8.0865 0.00000
327 8.1387 0.00000
328 8.1770 0.00000
329 8.2685 0.00000
330 8.2843 0.00000
331 8.3877 0.00000
332 8.4384 0.00000
333 8.5681 0.00000
334 8.5788 0.00000
335 8.6396 0.00000
336 8.6522 0.00000
337 8.6845 0.00000
338 8.7517 0.00000
339 8.7957 0.00000
340 8.8085 0.00000
341 8.8202 0.00000
342 8.8945 0.00000
343 8.9156 0.00000
344 8.9724 0.00000
345 9.0641 0.00000
346 9.2229 0.00000
347 9.2886 0.00000
348 9.5245 0.00000
k-point 11 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -14.3513 2.00000
2 -14.3513 2.00000
3 -14.2559 2.00000
4 -14.2532 2.00000
5 -14.2235 2.00000
6 -14.2048 2.00000
7 -14.1816 2.00000
8 -14.1590 2.00000
9 -14.1372 2.00000
10 -14.1196 2.00000
11 -14.1034 2.00000
12 -14.0986 2.00000
13 -14.0749 2.00000
14 -14.0749 2.00000
15 -14.0460 2.00000
16 -14.0459 2.00000
17 -12.0996 2.00000
18 -12.0263 2.00000
19 -11.9225 2.00000
20 -11.7958 2.00000
21 -11.6568 2.00000
22 -11.5428 2.00000
23 -11.5185 2.00000
24 -11.4926 2.00000
25 -11.4270 2.00000
26 -11.3952 2.00000
27 -11.3550 2.00000
28 -11.3001 2.00000
29 -11.2901 2.00000
30 -11.2557 2.00000
31 -11.2128 2.00000
32 -11.2073 2.00000
33 -5.6977 2.00000
34 -5.6976 2.00000
35 -5.6775 2.00000
36 -5.6771 2.00000
37 -5.6599 2.00000
38 -5.6549 2.00000
39 -5.6383 2.00000
40 -5.6174 2.00000
41 -5.5933 2.00000
42 -5.5657 2.00000
43 -5.5550 2.00000
44 -5.5372 2.00000
45 -5.5036 2.00000
46 -5.5027 2.00000
47 -5.4956 2.00000
48 -5.4942 2.00000
49 -5.4701 2.00000
50 -5.4589 2.00000
51 -5.4437 2.00000
52 -5.4271 2.00000
53 -5.4055 2.00000
54 -5.3970 2.00000
55 -5.3967 2.00000
56 -5.3755 2.00000
57 -5.3605 2.00000
58 -5.3402 2.00000
59 -5.3199 2.00000
60 -5.3134 2.00000
61 -5.2904 2.00000
62 -5.2818 2.00000
63 -5.2546 2.00000
64 -5.2526 2.00000
65 -5.2373 2.00000
66 -5.2282 2.00000
67 -5.1951 2.00000
68 -5.1862 2.00000
69 -5.1548 2.00000
70 -5.1442 2.00000
71 -5.0934 2.00000
72 -5.0888 2.00000
73 -5.0316 2.00000
74 -5.0312 2.00000
75 -4.9777 2.00000
76 -4.9776 2.00000
77 -4.9008 2.00000
78 -4.8992 2.00000
79 -4.8296 2.00000
80 -4.8289 2.00000
81 -4.8050 2.00000
82 -4.8031 2.00000
83 -4.7999 2.00000
84 -4.7985 2.00000
85 -4.7802 2.00000
86 -4.7798 2.00000
87 -4.7692 2.00000
88 -4.7677 2.00000
89 -4.7578 2.00000
90 -4.7570 2.00000
91 -4.7446 2.00000
92 -4.7378 2.00000
93 -4.7343 2.00000
94 -4.7270 2.00000
95 -4.7134 2.00000
96 -4.6898 2.00000
97 -4.6846 2.00000
98 -4.6774 2.00000
99 -4.6656 2.00000
100 -4.6528 2.00000
101 -4.6439 2.00000
102 -4.6219 2.00000
103 -4.5892 2.00000
104 -4.5712 2.00000
105 -4.5130 2.00000
106 -4.4929 2.00000
107 -4.4118 2.00000
108 -4.3960 2.00000
109 -4.2689 2.00000
110 -4.2510 2.00000
111 -4.2233 2.00000
112 -4.2000 2.00000
113 -4.0285 2.00000
114 -4.0165 2.00000
115 -3.9934 2.00000
116 -3.9215 2.00000
117 -3.8401 2.00000
118 -3.7836 2.00000
119 -3.7824 2.00000
120 -3.7267 2.00000
121 -3.6320 2.00000
122 -3.5519 2.00000
123 -3.4714 2.00000
124 -3.4513 2.00000
125 -3.4229 2.00000
126 -3.4033 2.00000
127 -3.3458 2.00000
128 -3.2912 2.00000
129 -3.2751 2.00000
130 -3.2418 2.00000
131 -3.1802 2.00000
132 -3.0545 2.00000
133 -3.0493 2.00000
134 -3.0422 2.00000
135 -3.0399 2.00000
136 -3.0311 2.00000
137 -3.0150 2.00000
138 -3.0107 2.00000
139 -3.0097 2.00000
140 -3.0087 2.00000
141 -2.9938 2.00000
142 -2.9881 2.00000
143 -2.9819 2.00000
144 -2.9685 2.00000
145 -2.9675 2.00000
146 -2.9607 2.00000
147 -2.9529 2.00000
148 -2.9509 2.00000
149 -2.9350 2.00000
150 -2.9339 2.00000
151 -2.9266 2.00000
152 -2.9012 2.00000
153 -2.8834 2.00000
154 -2.8807 2.00000
155 -2.8735 2.00000
156 -2.8681 2.00000
157 -2.8461 2.00000
158 -2.8372 2.00000
159 -2.8188 2.00000
160 -2.8030 2.00000
161 -2.7895 2.00000
162 -2.7801 2.00000
163 -2.7786 2.00000
164 -2.7547 2.00000
165 -2.7521 2.00000
166 -2.7458 2.00000
167 -2.7224 2.00000
168 -2.7113 2.00000
169 -2.6880 2.00000
170 -2.6733 2.00000
171 -2.6601 2.00000
172 -2.6360 2.00000
173 -2.6102 2.00000
174 -2.6086 2.00000
175 -2.5909 2.00000
176 -2.5819 2.00000
177 -2.5664 2.00000
178 -2.5650 2.00000
179 -2.5368 2.00000
180 -2.5358 2.00000
181 -2.5194 2.00000
182 -2.5180 2.00000
183 -2.5065 2.00000
184 -2.5059 2.00000
185 -2.4720 2.00000
186 -2.4718 2.00000
187 -2.4509 2.00000
188 -2.4493 2.00000
189 -2.4419 2.00000
190 -2.4406 2.00000
191 -2.4300 2.00000
192 -2.4273 2.00000
193 -2.4211 2.00000
194 -2.4144 2.00000
195 -2.4096 2.00000
196 -2.4078 2.00000
197 -2.3976 2.00000
198 -2.3973 2.00000
199 -2.3859 2.00000
200 -2.3752 2.00000
201 -2.3628 2.00000
202 -2.3458 2.00000
203 -2.3214 2.00000
204 -2.3128 2.00000
205 -2.2958 2.00000
206 -2.2837 2.00000
207 -2.2731 2.00000
208 -2.2690 2.00000
209 -2.2298 2.00000
210 -2.2289 2.00000
211 -2.0995 2.00000
212 -2.0313 2.00000
213 -1.9466 2.00000
214 -1.8577 2.00000
215 -1.6768 2.00000
216 -1.6424 2.00000
217 -1.6189 2.00000
218 -1.5782 2.00000
219 -1.5504 2.00000
220 -1.5016 2.00000
221 -1.4454 2.00000
222 -1.4131 2.00000
223 -1.3910 2.00000
224 -1.3759 2.00000
225 -1.3487 2.00000
226 -1.2856 2.00000
227 -1.1847 2.00000
228 -1.0746 2.00000
229 -1.0272 2.00000
230 -1.0199 2.00000
231 -0.9998 2.00000
232 -0.9850 2.00000
233 -0.9359 2.00000
234 -0.9356 2.00000
235 -0.7114 2.00000
236 -0.7070 2.00000
237 -0.5698 2.00000
238 -0.5621 2.00000
239 -0.4782 2.00000
240 -0.4676 2.00000
241 -0.3515 2.00000
242 -0.2681 2.00000
243 -0.2589 2.00000
244 -0.2370 2.00000
245 -0.1579 2.00000
246 -0.0819 2.00000
247 -0.0772 2.00000
248 -0.0413 2.00000
249 -0.0325 2.00000
250 0.0038 2.00000
251 0.0995 2.00000
252 0.1071 2.00000
253 0.1705 2.00000
254 0.1884 2.00000
255 0.1900 2.00000
256 0.2120 2.00000
257 0.2391 2.00000
258 0.3446 2.00000
259 0.4093 2.00000
260 0.4387 2.00000
261 0.4424 2.00000
262 0.4705 2.00000
263 0.5543 2.00000
264 0.6060 2.00000
265 0.6462 2.00000
266 0.6710 2.00000
267 0.6858 2.00000
268 0.7196 2.00000
269 0.7847 2.00000
270 0.7934 2.00000
271 0.8053 2.00000
272 0.8438 2.00000
273 0.8719 2.00000
274 0.8773 2.00000
275 0.9020 2.00000
276 0.9548 2.00000
277 1.0033 2.00000
278 1.0417 2.00000
279 1.0641 2.00000
280 1.0671 2.00000
281 1.0884 2.00000
282 1.1075 2.00000
283 1.2036 2.00000
284 1.2164 2.00000
285 1.2848 2.00000
286 1.3325 2.00000
287 1.3928 2.00000
288 1.4152 2.00000
289 5.3047 0.00000
290 5.4210 0.00000
291 5.6263 0.00000
292 5.8833 0.00000
293 6.0572 0.00000
294 6.1180 0.00000
295 6.1188 0.00000
296 6.2957 0.00000
297 6.3106 0.00000
298 6.3545 0.00000
299 6.4425 0.00000
300 6.6363 0.00000
301 6.6483 0.00000
302 6.6890 0.00000
303 6.7693 0.00000
304 6.7961 0.00000
305 6.9007 0.00000
306 6.9351 0.00000
307 7.0433 0.00000
308 7.0604 0.00000
309 7.1733 0.00000
310 7.1787 0.00000
311 7.2115 0.00000
312 7.2704 0.00000
313 7.3867 0.00000
314 7.4173 0.00000
315 7.5750 0.00000
316 7.6171 0.00000
317 7.6493 0.00000
318 7.6694 0.00000
319 7.8885 0.00000
320 7.9382 0.00000
321 8.0058 0.00000
322 8.0933 0.00000
323 8.1215 0.00000
324 8.1249 0.00000
325 8.1572 0.00000
326 8.1976 0.00000
327 8.2729 0.00000
328 8.3013 0.00000
329 8.3612 0.00000
330 8.5065 0.00000
331 8.5142 0.00000
332 8.5985 0.00000
333 8.6996 0.00000
334 8.7119 0.00000
335 8.7784 0.00000
336 8.8335 0.00000
337 8.8345 0.00000
338 8.9690 0.00000
339 8.9810 0.00000
340 9.0011 0.00000
341 9.0144 0.00000
342 9.0365 0.00000
343 9.0430 0.00000
344 9.0550 0.00000
345 9.1004 0.00000
346 9.1422 0.00000
347 9.2923 0.00000
348 9.3291 0.00000
k-point 12 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -14.3313 2.00000
2 -14.3313 2.00000
3 -14.2415 2.00000
4 -14.2415 2.00000
5 -14.1913 2.00000
6 -14.1913 2.00000
7 -14.1665 2.00000
8 -14.1665 2.00000
9 -14.1447 2.00000
10 -14.1447 2.00000
11 -14.1163 2.00000
12 -14.1163 2.00000
13 -14.0854 2.00000
14 -14.0854 2.00000
15 -14.0544 2.00000
16 -14.0544 2.00000
17 -11.8212 2.00000
18 -11.8212 2.00000
19 -11.7589 2.00000
20 -11.7589 2.00000
21 -11.6737 2.00000
22 -11.6737 2.00000
23 -11.5734 2.00000
24 -11.5734 2.00000
25 -11.4691 2.00000
26 -11.4691 2.00000
27 -11.3746 2.00000
28 -11.3746 2.00000
29 -11.3064 2.00000
30 -11.3064 2.00000
31 -11.2486 2.00000
32 -11.2486 2.00000
33 -5.5559 2.00000
34 -5.5559 2.00000
35 -5.5505 2.00000
36 -5.5505 2.00000
37 -5.5338 2.00000
38 -5.5338 2.00000
39 -5.5164 2.00000
40 -5.5164 2.00000
41 -5.5007 2.00000
42 -5.5007 2.00000
43 -5.4912 2.00000
44 -5.4912 2.00000
45 -5.4798 2.00000
46 -5.4798 2.00000
47 -5.4647 2.00000
48 -5.4647 2.00000
49 -5.4480 2.00000
50 -5.4480 2.00000
51 -5.4350 2.00000
52 -5.4350 2.00000
53 -5.4229 2.00000
54 -5.4229 2.00000
55 -5.4060 2.00000
56 -5.4060 2.00000
57 -5.3914 2.00000
58 -5.3914 2.00000
59 -5.3824 2.00000
60 -5.3824 2.00000
61 -5.3590 2.00000
62 -5.3590 2.00000
63 -5.3387 2.00000
64 -5.3387 2.00000
65 -5.3066 2.00000
66 -5.3066 2.00000
67 -5.2754 2.00000
68 -5.2754 2.00000
69 -5.1653 2.00000
70 -5.1653 2.00000
71 -5.1281 2.00000
72 -5.1281 2.00000
73 -5.0485 2.00000
74 -5.0485 2.00000
75 -4.9907 2.00000
76 -4.9907 2.00000
77 -4.9426 2.00000
78 -4.9426 2.00000
79 -4.8554 2.00000
80 -4.8554 2.00000
81 -4.8316 2.00000
82 -4.8316 2.00000
83 -4.8237 2.00000
84 -4.8237 2.00000
85 -4.8162 2.00000
86 -4.8162 2.00000
87 -4.7970 2.00000
88 -4.7970 2.00000
89 -4.7838 2.00000
90 -4.7838 2.00000
91 -4.7588 2.00000
92 -4.7588 2.00000
93 -4.7427 2.00000
94 -4.7427 2.00000
95 -4.7280 2.00000
96 -4.7280 2.00000
97 -4.7196 2.00000
98 -4.7196 2.00000
99 -4.6943 2.00000
100 -4.6943 2.00000
101 -4.6572 2.00000
102 -4.6572 2.00000
103 -4.6167 2.00000
104 -4.6167 2.00000
105 -4.5265 2.00000
106 -4.5265 2.00000
107 -4.4063 2.00000
108 -4.4063 2.00000
109 -4.2729 2.00000
110 -4.2729 2.00000
111 -4.2156 2.00000
112 -4.2156 2.00000
113 -3.9921 2.00000
114 -3.9921 2.00000
115 -3.7793 2.00000
116 -3.7793 2.00000
117 -3.6062 2.00000
118 -3.6062 2.00000
119 -3.5326 2.00000
120 -3.5326 2.00000
121 -3.5036 2.00000
122 -3.5036 2.00000
123 -3.4352 2.00000
124 -3.4352 2.00000
125 -3.3838 2.00000
126 -3.3838 2.00000
127 -3.3533 2.00000
128 -3.3533 2.00000
129 -3.3196 2.00000
130 -3.3196 2.00000
131 -3.2723 2.00000
132 -3.2723 2.00000
133 -3.2464 2.00000
134 -3.2464 2.00000
135 -3.1610 2.00000
136 -3.1610 2.00000
137 -3.0156 2.00000
138 -3.0156 2.00000
139 -2.9898 2.00000
140 -2.9898 2.00000
141 -2.9790 2.00000
142 -2.9790 2.00000
143 -2.9673 2.00000
144 -2.9673 2.00000
145 -2.9605 2.00000
146 -2.9605 2.00000
147 -2.9502 2.00000
148 -2.9502 2.00000
149 -2.9452 2.00000
150 -2.9452 2.00000
151 -2.9413 2.00000
152 -2.9413 2.00000
153 -2.9264 2.00000
154 -2.9264 2.00000
155 -2.9124 2.00000
156 -2.9124 2.00000
157 -2.8994 2.00000
158 -2.8994 2.00000
159 -2.8711 2.00000
160 -2.8711 2.00000
161 -2.8420 2.00000
162 -2.8420 2.00000
163 -2.8209 2.00000
164 -2.8209 2.00000
165 -2.8081 2.00000
166 -2.8081 2.00000
167 -2.7912 2.00000
168 -2.7912 2.00000
169 -2.7615 2.00000
170 -2.7615 2.00000
171 -2.7298 2.00000
172 -2.7298 2.00000
173 -2.6944 2.00000
174 -2.6944 2.00000
175 -2.6326 2.00000
176 -2.6326 2.00000
177 -2.5703 2.00000
178 -2.5703 2.00000
179 -2.5631 2.00000
180 -2.5631 2.00000
181 -2.5124 2.00000
182 -2.5124 2.00000
183 -2.5042 2.00000
184 -2.5042 2.00000
185 -2.4933 2.00000
186 -2.4933 2.00000
187 -2.4673 2.00000
188 -2.4673 2.00000
189 -2.4574 2.00000
190 -2.4574 2.00000
191 -2.4442 2.00000
192 -2.4442 2.00000
193 -2.4379 2.00000
194 -2.4379 2.00000
195 -2.4258 2.00000
196 -2.4258 2.00000
197 -2.4103 2.00000
198 -2.4103 2.00000
199 -2.3824 2.00000
200 -2.3824 2.00000
201 -2.3654 2.00000
202 -2.3654 2.00000
203 -2.3473 2.00000
204 -2.3473 2.00000
205 -2.3151 2.00000
206 -2.3151 2.00000
207 -2.2461 2.00000
208 -2.2461 2.00000
209 -2.1794 2.00000
210 -2.1794 2.00000
211 -1.9971 2.00000
212 -1.9971 2.00000
213 -1.9610 2.00000
214 -1.9610 2.00000
215 -1.8130 2.00000
216 -1.8130 2.00000
217 -1.5650 2.00000
218 -1.5650 2.00000
219 -1.4954 2.00000
220 -1.4954 2.00000
221 -1.4116 2.00000
222 -1.4116 2.00000
223 -1.3936 2.00000
224 -1.3936 2.00000
225 -1.3557 2.00000
226 -1.3557 2.00000
227 -1.3512 2.00000
228 -1.3512 2.00000
229 -1.2778 2.00000
230 -1.2778 2.00000
231 -1.2728 2.00000
232 -1.2728 2.00000
233 -1.0580 2.00000
234 -1.0580 2.00000
235 -0.7038 2.00000
236 -0.7038 2.00000
237 -0.5387 2.00000
238 -0.5387 2.00000
239 -0.4046 2.00000
240 -0.4046 2.00000
241 -0.2012 2.00000
242 -0.2012 2.00000
243 -0.1397 2.00000
244 -0.1397 2.00000
245 -0.0031 2.00000
246 -0.0031 2.00000
247 0.0432 2.00000
248 0.0432 2.00000
249 0.0747 2.00000
250 0.0747 2.00000
251 0.1002 2.00000
252 0.1002 2.00000
253 0.3353 2.00000
254 0.3353 2.00000
255 0.3917 2.00000
256 0.3917 2.00000
257 0.4078 2.00000
258 0.4078 2.00000
259 0.5454 2.00000
260 0.5454 2.00000
261 0.6836 2.00000
262 0.6836 2.00000
263 0.7098 2.00000
264 0.7098 2.00000
265 0.7300 2.00000
266 0.7300 2.00000
267 0.7354 2.00000
268 0.7354 2.00000
269 0.8450 2.00000
270 0.8450 2.00000
271 0.8585 2.00000
272 0.8585 2.00000
273 0.9409 2.00000
274 0.9409 2.00000
275 0.9587 2.00000
276 0.9587 2.00000
277 1.0516 2.00000
278 1.0516 2.00000
279 1.0906 2.00000
280 1.0906 2.00000
281 1.1846 2.00000
282 1.1846 2.00000
283 1.1951 2.00000
284 1.1951 2.00000
285 1.2874 2.00000
286 1.2874 2.00000
287 1.2890 2.00000
288 1.2890 2.00000
289 5.9139 0.00000
290 5.9139 0.00000
291 6.0521 0.00000
292 6.0521 0.00000
293 6.2399 0.00000
294 6.2399 0.00000
295 6.4817 0.00000
296 6.4817 0.00000
297 6.5294 0.00000
298 6.5294 0.00000
299 6.8554 0.00000
300 6.8554 0.00000
301 6.8995 0.00000
302 6.8995 0.00000
303 7.0549 0.00000
304 7.0549 0.00000
305 7.0702 0.00000
306 7.0702 0.00000
307 7.1300 0.00000
308 7.1300 0.00000
309 7.1884 0.00000
310 7.1884 0.00000
311 7.3411 0.00000
312 7.3411 0.00000
313 7.3817 0.00000
314 7.3817 0.00000
315 7.6316 0.00000
316 7.6316 0.00000
317 7.7994 0.00000
318 7.7994 0.00000
319 7.9356 0.00000
320 7.9356 0.00000
321 8.0444 0.00000
322 8.0444 0.00000
323 8.3420 0.00000
324 8.3420 0.00000
325 8.3814 0.00000
326 8.3814 0.00000
327 8.4994 0.00000
328 8.4994 0.00000
329 8.5601 0.00000
330 8.5601 0.00000
331 8.7090 0.00000
332 8.7090 0.00000
333 8.8587 0.00000
334 8.8587 0.00000
335 8.9108 0.00000
336 8.9108 0.00000
337 9.0023 0.00000
338 9.0023 0.00000
339 9.0899 0.00000
340 9.0899 0.00000
341 9.1888 0.00000
342 9.1888 0.00000
343 9.2549 0.00000
344 9.2598 0.00000
345 9.3378 0.00000
346 9.3555 0.00000
347 9.3819 0.00000
348 9.3835 0.00000
k-point 13 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -14.3008 2.00000
2 -14.3008 2.00000
3 -14.2114 2.00000
4 -14.2114 2.00000
5 -14.1613 2.00000
6 -14.1613 2.00000
7 -14.1365 2.00000
8 -14.1365 2.00000
9 -14.1148 2.00000
10 -14.1148 2.00000
11 -14.0865 2.00000
12 -14.0865 2.00000
13 -14.0558 2.00000
14 -14.0558 2.00000
15 -14.0250 2.00000
16 -14.0250 2.00000
17 -11.7084 2.00000
18 -11.7084 2.00000
19 -11.6446 2.00000
20 -11.6446 2.00000
21 -11.5570 2.00000
22 -11.5570 2.00000
23 -11.4534 2.00000
24 -11.4534 2.00000
25 -11.3452 2.00000
26 -11.3452 2.00000
27 -11.2465 2.00000
28 -11.2465 2.00000
29 -11.1744 2.00000
30 -11.1744 2.00000
31 -11.1175 2.00000
32 -11.1175 2.00000
33 -6.0008 2.00000
34 -6.0008 2.00000
35 -5.9477 2.00000
36 -5.9477 2.00000
37 -5.8764 2.00000
38 -5.8764 2.00000
39 -5.7917 2.00000
40 -5.7917 2.00000
41 -5.6989 2.00000
42 -5.6989 2.00000
43 -5.6033 2.00000
44 -5.6033 2.00000
45 -5.5148 2.00000
46 -5.5148 2.00000
47 -5.4883 2.00000
48 -5.4883 2.00000
49 -5.4359 2.00000
50 -5.4359 2.00000
51 -5.4043 2.00000
52 -5.4043 2.00000
53 -5.3622 2.00000
54 -5.3622 2.00000
55 -5.3190 2.00000
56 -5.3190 2.00000
57 -5.2777 2.00000
58 -5.2777 2.00000
59 -5.2483 2.00000
60 -5.2483 2.00000
61 -5.2015 2.00000
62 -5.2015 2.00000
63 -5.1837 2.00000
64 -5.1837 2.00000
65 -5.1542 2.00000
66 -5.1542 2.00000
67 -5.1201 2.00000
68 -5.1201 2.00000
69 -5.1177 2.00000
70 -5.1177 2.00000
71 -5.0927 2.00000
72 -5.0927 2.00000
73 -5.0849 2.00000
74 -5.0849 2.00000
75 -5.0680 2.00000
76 -5.0680 2.00000
77 -4.8568 2.00000
78 -4.8568 2.00000
79 -4.8392 2.00000
80 -4.8392 2.00000
81 -4.8051 2.00000
82 -4.8051 2.00000
83 -4.7611 2.00000
84 -4.7611 2.00000
85 -4.7240 2.00000
86 -4.7240 2.00000
87 -4.7178 2.00000
88 -4.7178 2.00000
89 -4.7119 2.00000
90 -4.7119 2.00000
91 -4.6970 2.00000
92 -4.6970 2.00000
93 -4.6895 2.00000
94 -4.6895 2.00000
95 -4.6794 2.00000
96 -4.6794 2.00000
97 -4.6732 2.00000
98 -4.6732 2.00000
99 -4.6373 2.00000
100 -4.6373 2.00000
101 -4.6040 2.00000
102 -4.6040 2.00000
103 -4.5532 2.00000
104 -4.5532 2.00000
105 -4.4949 2.00000
106 -4.4949 2.00000
107 -4.4512 2.00000
108 -4.4512 2.00000
109 -4.3469 2.00000
110 -4.3469 2.00000
111 -4.2366 2.00000
112 -4.2366 2.00000
113 -3.7076 2.00000
114 -3.7076 2.00000
115 -3.6969 2.00000
116 -3.6969 2.00000
117 -3.5341 2.00000
118 -3.5341 2.00000
119 -3.4665 2.00000
120 -3.4665 2.00000
121 -3.3786 2.00000
122 -3.3786 2.00000
123 -3.3149 2.00000
124 -3.3149 2.00000
125 -3.2247 2.00000
126 -3.2247 2.00000
127 -3.1855 2.00000
128 -3.1855 2.00000
129 -3.1688 2.00000
130 -3.1688 2.00000
131 -3.1281 2.00000
132 -3.1281 2.00000
133 -3.0741 2.00000
134 -3.0741 2.00000
135 -3.0236 2.00000
136 -3.0236 2.00000
137 -3.0112 2.00000
138 -3.0112 2.00000
139 -2.9593 2.00000
140 -2.9593 2.00000
141 -2.9505 2.00000
142 -2.9505 2.00000
143 -2.9123 2.00000
144 -2.9123 2.00000
145 -2.8879 2.00000
146 -2.8879 2.00000
147 -2.8671 2.00000
148 -2.8671 2.00000
149 -2.8508 2.00000
150 -2.8508 2.00000
151 -2.8181 2.00000
152 -2.8181 2.00000
153 -2.7786 2.00000
154 -2.7786 2.00000
155 -2.7672 2.00000
156 -2.7672 2.00000
157 -2.7559 2.00000
158 -2.7559 2.00000
159 -2.7482 2.00000
160 -2.7482 2.00000
161 -2.7312 2.00000
162 -2.7312 2.00000
163 -2.7154 2.00000
164 -2.7154 2.00000
165 -2.6963 2.00000
166 -2.6963 2.00000
167 -2.6777 2.00000
168 -2.6777 2.00000
169 -2.6644 2.00000
170 -2.6644 2.00000
171 -2.6478 2.00000
172 -2.6478 2.00000
173 -2.6382 2.00000
174 -2.6382 2.00000
175 -2.6249 2.00000
176 -2.6249 2.00000
177 -2.6008 2.00000
178 -2.6008 2.00000
179 -2.5918 2.00000
180 -2.5918 2.00000
181 -2.5036 2.00000
182 -2.5036 2.00000
183 -2.4978 2.00000
184 -2.4978 2.00000
185 -2.4779 2.00000
186 -2.4779 2.00000
187 -2.4554 2.00000
188 -2.4554 2.00000
189 -2.4502 2.00000
190 -2.4502 2.00000
191 -2.4326 2.00000
192 -2.4326 2.00000
193 -2.4169 2.00000
194 -2.4169 2.00000
195 -2.4088 2.00000
196 -2.4088 2.00000
197 -2.3945 2.00000
198 -2.3945 2.00000
199 -2.3892 2.00000
200 -2.3892 2.00000
201 -2.3724 2.00000
202 -2.3724 2.00000
203 -2.3604 2.00000
204 -2.3604 2.00000
205 -2.3534 2.00000
206 -2.3534 2.00000
207 -2.3498 2.00000
208 -2.3498 2.00000
209 -1.5901 2.00000
210 -1.5901 2.00000
211 -1.5502 2.00000
212 -1.5502 2.00000
213 -1.5022 2.00000
214 -1.5022 2.00000
215 -1.4375 2.00000
216 -1.4375 2.00000
217 -1.3622 2.00000
218 -1.3622 2.00000
219 -1.2881 2.00000
220 -1.2881 2.00000
221 -1.2384 2.00000
222 -1.2384 2.00000
223 -1.2186 2.00000
224 -1.2186 2.00000
225 -1.1948 2.00000
226 -1.1948 2.00000
227 -1.1696 2.00000
228 -1.1696 2.00000
229 -1.1076 2.00000
230 -1.1076 2.00000
231 -1.0710 2.00000
232 -1.0710 2.00000
233 -1.0333 2.00000
234 -1.0333 2.00000
235 -1.0115 2.00000
236 -1.0115 2.00000
237 -1.0065 2.00000
238 -1.0065 2.00000
239 -0.9995 2.00000
240 -0.9995 2.00000
241 -0.9543 2.00000
242 -0.9543 2.00000
243 -0.9534 2.00000
244 -0.9534 2.00000
245 -0.8594 2.00000
246 -0.8594 2.00000
247 -0.6391 2.00000
248 -0.6391 2.00000
249 -0.3736 2.00000
250 -0.3736 2.00000
251 -0.1386 2.00000
252 -0.1386 2.00000
253 0.0109 2.00000
254 0.0109 2.00000
255 0.1328 2.00000
256 0.1328 2.00000
257 0.2086 2.00000
258 0.2086 2.00000
259 0.2568 2.00000
260 0.2568 2.00000
261 0.2794 2.00000
262 0.2794 2.00000
263 0.2969 2.00000
264 0.2969 2.00000
265 0.3105 2.00000
266 0.3105 2.00000
267 0.3188 2.00000
268 0.3188 2.00000
269 0.3250 2.00000
270 0.3250 2.00000
271 0.3314 2.00000
272 0.3314 2.00000
273 0.3414 2.00000
274 0.3414 2.00000
275 0.4714 2.00000
276 0.4714 2.00000
277 0.4972 2.00000
278 0.4972 2.00000
279 0.6907 2.00000
280 0.6907 2.00000
281 0.7557 2.00000
282 0.7557 2.00000
283 0.9370 2.00000
284 0.9370 2.00000
285 1.0902 2.00000
286 1.0902 2.00000
287 1.2311 2.00000
288 1.2311 2.00000
289 4.7764 0.00000
290 4.7764 0.00000
291 4.9987 0.00000
292 4.9987 0.00000
293 5.3272 0.00000
294 5.3272 0.00000
295 5.7540 0.00000
296 5.7540 0.00000
297 5.9010 0.00000
298 5.9010 0.00000
299 6.1510 0.00000
300 6.1510 0.00000
301 6.2782 0.00000
302 6.2782 0.00000
303 6.5250 0.00000
304 6.5250 0.00000
305 6.5585 0.00000
306 6.5585 0.00000
307 6.6132 0.00000
308 6.6132 0.00000
309 6.6896 0.00000
310 6.6896 0.00000
311 6.7942 0.00000
312 6.7942 0.00000
313 6.8543 0.00000
314 6.8543 0.00000
315 6.8915 0.00000
316 6.8915 0.00000
317 6.9063 0.00000
318 6.9063 0.00000
319 6.9151 0.00000
320 6.9151 0.00000
321 7.0569 0.00000
322 7.0569 0.00000
323 7.3557 0.00000
324 7.3557 0.00000
325 7.5079 0.00000
326 7.5079 0.00000
327 7.6449 0.00000
328 7.6449 0.00000
329 7.8550 0.00000
330 7.8550 0.00000
331 8.0791 0.00000
332 8.0791 0.00000
333 8.3862 0.00000
334 8.3862 0.00000
335 8.5071 0.00000
336 8.5071 0.00000
337 8.7631 0.00000
338 8.7631 0.00000
339 8.8305 0.00000
340 8.8305 0.00000
341 8.8948 0.00000
342 8.8948 0.00000
343 8.9878 0.00000
344 8.9878 0.00000
345 9.0957 0.00000
346 9.0957 0.00000
347 9.1168 0.00000
348 9.1168 0.00000
k-point 14 : 0.1667 0.5000 0.0000
band No. band energies occupation
1 -14.2993 2.00000
2 -14.2993 2.00000
3 -14.2101 2.00000
4 -14.2101 2.00000
5 -14.1600 2.00000
6 -14.1600 2.00000
7 -14.1351 2.00000
8 -14.1351 2.00000
9 -14.1137 2.00000
10 -14.1137 2.00000
11 -14.0855 2.00000
12 -14.0855 2.00000
13 -14.0550 2.00000
14 -14.0550 2.00000
15 -14.0243 2.00000
16 -14.0243 2.00000
17 -11.6931 2.00000
18 -11.6931 2.00000
19 -11.6303 2.00000
20 -11.6303 2.00000
21 -11.5442 2.00000
22 -11.5442 2.00000
23 -11.4427 2.00000
24 -11.4427 2.00000
25 -11.3368 2.00000
26 -11.3368 2.00000
27 -11.2406 2.00000
28 -11.2406 2.00000
29 -11.1707 2.00000
30 -11.1707 2.00000
31 -11.1138 2.00000
32 -11.1138 2.00000
33 -5.9198 2.00000
34 -5.9198 2.00000
35 -5.8735 2.00000
36 -5.8735 2.00000
37 -5.8118 2.00000
38 -5.8118 2.00000
39 -5.7380 2.00000
40 -5.7380 2.00000
41 -5.6565 2.00000
42 -5.6565 2.00000
43 -5.5719 2.00000
44 -5.5719 2.00000
45 -5.4958 2.00000
46 -5.4958 2.00000
47 -5.4699 2.00000
48 -5.4699 2.00000
49 -5.4226 2.00000
50 -5.4226 2.00000
51 -5.3991 2.00000
52 -5.3991 2.00000
53 -5.3498 2.00000
54 -5.3498 2.00000
55 -5.3254 2.00000
56 -5.3254 2.00000
57 -5.2745 2.00000
58 -5.2745 2.00000
59 -5.2567 2.00000
60 -5.2567 2.00000
61 -5.2191 2.00000
62 -5.2191 2.00000
63 -5.1910 2.00000
64 -5.1910 2.00000
65 -5.1693 2.00000
66 -5.1693 2.00000
67 -5.1459 2.00000
68 -5.1459 2.00000
69 -5.1258 2.00000
70 -5.1258 2.00000
71 -5.1119 2.00000
72 -5.1119 2.00000
73 -5.0996 2.00000
74 -5.0996 2.00000
75 -5.0689 2.00000
76 -5.0689 2.00000
77 -4.8504 2.00000
78 -4.8504 2.00000
79 -4.8116 2.00000
80 -4.8116 2.00000
81 -4.7748 2.00000
82 -4.7748 2.00000
83 -4.7381 2.00000
84 -4.7381 2.00000
85 -4.7228 2.00000
86 -4.7228 2.00000
87 -4.7181 2.00000
88 -4.7181 2.00000
89 -4.7072 2.00000
90 -4.7072 2.00000
91 -4.7044 2.00000
92 -4.7044 2.00000
93 -4.6982 2.00000
94 -4.6982 2.00000
95 -4.6826 2.00000
96 -4.6826 2.00000
97 -4.6524 2.00000
98 -4.6524 2.00000
99 -4.6158 2.00000
100 -4.6158 2.00000
101 -4.5602 2.00000
102 -4.5602 2.00000
103 -4.4905 2.00000
104 -4.4905 2.00000
105 -4.4745 2.00000
106 -4.4745 2.00000
107 -4.3910 2.00000
108 -4.3910 2.00000
109 -4.3412 2.00000
110 -4.3412 2.00000
111 -4.2342 2.00000
112 -4.2342 2.00000
113 -3.7189 2.00000
114 -3.7189 2.00000
115 -3.6851 2.00000
116 -3.6851 2.00000
117 -3.5610 2.00000
118 -3.5610 2.00000
119 -3.5184 2.00000
120 -3.5184 2.00000
121 -3.3827 2.00000
122 -3.3827 2.00000
123 -3.3745 2.00000
124 -3.3745 2.00000
125 -3.3701 2.00000
126 -3.3701 2.00000
127 -3.3324 2.00000
128 -3.3324 2.00000
129 -3.2957 2.00000
130 -3.2957 2.00000
131 -3.2750 2.00000
132 -3.2750 2.00000
133 -3.2560 2.00000
134 -3.2560 2.00000
135 -3.1429 2.00000
136 -3.1429 2.00000
137 -3.1330 2.00000
138 -3.1330 2.00000
139 -3.0983 2.00000
140 -3.0983 2.00000
141 -3.0574 2.00000
142 -3.0574 2.00000
143 -3.0392 2.00000
144 -3.0392 2.00000
145 -3.0034 2.00000
146 -3.0034 2.00000
147 -2.9640 2.00000
148 -2.9640 2.00000
149 -2.9527 2.00000
150 -2.9527 2.00000
151 -2.9097 2.00000
152 -2.9097 2.00000
153 -2.8832 2.00000
154 -2.8832 2.00000
155 -2.8722 2.00000
156 -2.8722 2.00000
157 -2.8410 2.00000
158 -2.8410 2.00000
159 -2.7965 2.00000
160 -2.7965 2.00000
161 -2.7519 2.00000
162 -2.7519 2.00000
163 -2.7409 2.00000
164 -2.7409 2.00000
165 -2.7240 2.00000
166 -2.7240 2.00000
167 -2.7006 2.00000
168 -2.7006 2.00000
169 -2.6967 2.00000
170 -2.6967 2.00000
171 -2.6753 2.00000
172 -2.6753 2.00000
173 -2.6570 2.00000
174 -2.6570 2.00000
175 -2.6502 2.00000
176 -2.6502 2.00000
177 -2.6247 2.00000
178 -2.6247 2.00000
179 -2.6007 2.00000
180 -2.6007 2.00000
181 -2.5860 2.00000
182 -2.5860 2.00000
183 -2.4830 2.00000
184 -2.4830 2.00000
185 -2.4710 2.00000
186 -2.4710 2.00000
187 -2.4377 2.00000
188 -2.4377 2.00000
189 -2.4254 2.00000
190 -2.4254 2.00000
191 -2.4079 2.00000
192 -2.4079 2.00000
193 -2.4004 2.00000
194 -2.4004 2.00000
195 -2.3807 2.00000
196 -2.3807 2.00000
197 -2.3795 2.00000
198 -2.3795 2.00000
199 -2.3655 2.00000
200 -2.3655 2.00000
201 -2.3600 2.00000
202 -2.3600 2.00000
203 -2.3515 2.00000
204 -2.3515 2.00000
205 -2.3439 2.00000
206 -2.3439 2.00000
207 -2.3315 2.00000
208 -2.3315 2.00000
209 -1.8932 2.00000
210 -1.8932 2.00000
211 -1.6279 2.00000
212 -1.6279 2.00000
213 -1.6027 2.00000
214 -1.6027 2.00000
215 -1.4503 2.00000
216 -1.4503 2.00000
217 -1.3891 2.00000
218 -1.3891 2.00000
219 -1.3234 2.00000
220 -1.3234 2.00000
221 -1.3052 2.00000
222 -1.3052 2.00000
223 -1.2619 2.00000
224 -1.2619 2.00000
225 -1.2024 2.00000
226 -1.2024 2.00000
227 -1.1475 2.00000
228 -1.1475 2.00000
229 -1.1013 2.00000
230 -1.1013 2.00000
231 -1.0833 2.00000
232 -1.0833 2.00000
233 -1.0735 2.00000
234 -1.0735 2.00000
235 -1.0595 2.00000
236 -1.0595 2.00000
237 -0.8904 2.00000
238 -0.8904 2.00000
239 -0.8657 2.00000
240 -0.8657 2.00000
241 -0.7781 2.00000
242 -0.7781 2.00000
243 -0.7272 2.00000
244 -0.7272 2.00000
245 -0.6186 2.00000
246 -0.6186 2.00000
247 -0.4697 2.00000
248 -0.4697 2.00000
249 -0.2815 2.00000
250 -0.2815 2.00000
251 -0.0982 2.00000
252 -0.0982 2.00000
253 0.0325 2.00000
254 0.0325 2.00000
255 0.1178 2.00000
256 0.1178 2.00000
257 0.1577 2.00000
258 0.1577 2.00000
259 0.2271 2.00000
260 0.2271 2.00000
261 0.2584 2.00000
262 0.2584 2.00000
263 0.2776 2.00000
264 0.2776 2.00000
265 0.3715 2.00000
266 0.3715 2.00000
267 0.4310 2.00000
268 0.4310 2.00000
269 0.4408 2.00000
270 0.4408 2.00000
271 0.5209 2.00000
272 0.5209 2.00000
273 0.5844 2.00000
274 0.5844 2.00000
275 0.5970 2.00000
276 0.5970 2.00000
277 0.5993 2.00000
278 0.5993 2.00000
279 0.7379 2.00000
280 0.7379 2.00000
281 0.8067 2.00000
282 0.8067 2.00000
283 0.9565 2.00000
284 0.9565 2.00000
285 1.0972 2.00000
286 1.0972 2.00000
287 1.2337 2.00000
288 1.2337 2.00000
289 5.2602 0.00000
290 5.2602 0.00000
291 5.3541 0.00000
292 5.3541 0.00000
293 5.5208 0.00000
294 5.5208 0.00000
295 5.7712 0.00000
296 5.7712 0.00000
297 6.1054 0.00000
298 6.1054 0.00000
299 6.4364 0.00000
300 6.4364 0.00000
301 6.4915 0.00000
302 6.4915 0.00000
303 6.5406 0.00000
304 6.5406 0.00000
305 6.6037 0.00000
306 6.6037 0.00000
307 6.7482 0.00000
308 6.7482 0.00000
309 6.8058 0.00000
310 6.8058 0.00000
311 6.8884 0.00000
312 6.8884 0.00000
313 7.0025 0.00000
314 7.0025 0.00000
315 7.0612 0.00000
316 7.0612 0.00000
317 7.1444 0.00000
318 7.1444 0.00000
319 7.1921 0.00000
320 7.1921 0.00000
321 7.2036 0.00000
322 7.2036 0.00000
323 7.2662 0.00000
324 7.2662 0.00000
325 7.4009 0.00000
326 7.4009 0.00000
327 7.8036 0.00000
328 7.8036 0.00000
329 8.0010 0.00000
330 8.0010 0.00000
331 8.1432 0.00000
332 8.1432 0.00000
333 8.2847 0.00000
334 8.2847 0.00000
335 8.3556 0.00000
336 8.3556 0.00000
337 8.6859 0.00000
338 8.6859 0.00000
339 8.7779 0.00000
340 8.7779 0.00000
341 8.8731 0.00000
342 8.8731 0.00000
343 9.0144 0.00000
344 9.0144 0.00000
345 9.1609 0.00000
346 9.1609 0.00000
347 9.3026 0.00000
348 9.3029 0.00000
k-point 15 : 0.3333 0.5000 0.0000
band No. band energies occupation
1 -14.2963 2.00000
2 -14.2963 2.00000
3 -14.2074 2.00000
4 -14.2074 2.00000
5 -14.1573 2.00000
6 -14.1573 2.00000
7 -14.1323 2.00000
8 -14.1323 2.00000
9 -14.1113 2.00000
10 -14.1113 2.00000
11 -14.0836 2.00000
12 -14.0836 2.00000
13 -14.0535 2.00000
14 -14.0535 2.00000
15 -14.0230 2.00000
16 -14.0230 2.00000
17 -11.6620 2.00000
18 -11.6620 2.00000
19 -11.6012 2.00000
20 -11.6012 2.00000
21 -11.5183 2.00000
22 -11.5183 2.00000
23 -11.4210 2.00000
24 -11.4210 2.00000
25 -11.3200 2.00000
26 -11.3200 2.00000
27 -11.2287 2.00000
28 -11.2287 2.00000
29 -11.1632 2.00000
30 -11.1632 2.00000
31 -11.1062 2.00000
32 -11.1062 2.00000
33 -5.7201 2.00000
34 -5.7201 2.00000
35 -5.6891 2.00000
36 -5.6891 2.00000
37 -5.6494 2.00000
38 -5.6494 2.00000
39 -5.6028 2.00000
40 -5.6028 2.00000
41 -5.5521 2.00000
42 -5.5521 2.00000
43 -5.5033 2.00000
44 -5.5033 2.00000
45 -5.4707 2.00000
46 -5.4707 2.00000
47 -5.4401 2.00000
48 -5.4401 2.00000
49 -5.4102 2.00000
50 -5.4102 2.00000
51 -5.3617 2.00000
52 -5.3617 2.00000
53 -5.3383 2.00000
54 -5.3383 2.00000
55 -5.3124 2.00000
56 -5.3124 2.00000
57 -5.2912 2.00000
58 -5.2912 2.00000
59 -5.2628 2.00000
60 -5.2628 2.00000
61 -5.2374 2.00000
62 -5.2374 2.00000
63 -5.2076 2.00000
64 -5.2076 2.00000
65 -5.1814 2.00000
66 -5.1814 2.00000
67 -5.1512 2.00000
68 -5.1512 2.00000
69 -5.1358 2.00000
70 -5.1358 2.00000
71 -5.0834 2.00000
72 -5.0834 2.00000
73 -5.0576 2.00000
74 -5.0576 2.00000
75 -5.0408 2.00000
76 -5.0408 2.00000
77 -4.8432 2.00000
78 -4.8432 2.00000
79 -4.7830 2.00000
80 -4.7830 2.00000
81 -4.7721 2.00000
82 -4.7721 2.00000
83 -4.7622 2.00000
84 -4.7622 2.00000
85 -4.7570 2.00000
86 -4.7570 2.00000
87 -4.7481 2.00000
88 -4.7481 2.00000
89 -4.7378 2.00000
90 -4.7378 2.00000
91 -4.7162 2.00000
92 -4.7162 2.00000
93 -4.6926 2.00000
94 -4.6926 2.00000
95 -4.6620 2.00000
96 -4.6620 2.00000
97 -4.6065 2.00000
98 -4.6065 2.00000
99 -4.5515 2.00000
100 -4.5515 2.00000
101 -4.4913 2.00000
102 -4.4913 2.00000
103 -4.4546 2.00000
104 -4.4546 2.00000
105 -4.3756 2.00000
106 -4.3756 2.00000
107 -4.2816 2.00000
108 -4.2816 2.00000
109 -4.2446 2.00000
110 -4.2446 2.00000
111 -4.2044 2.00000
112 -4.2044 2.00000
113 -4.1197 2.00000
114 -4.1197 2.00000
115 -4.0680 2.00000
116 -4.0680 2.00000
117 -3.9956 2.00000
118 -3.9956 2.00000
119 -3.9184 2.00000
120 -3.9184 2.00000
121 -3.8406 2.00000
122 -3.8406 2.00000
123 -3.7642 2.00000
124 -3.7642 2.00000
125 -3.7281 2.00000
126 -3.7281 2.00000
127 -3.5797 2.00000
128 -3.5797 2.00000
129 -3.5150 2.00000
130 -3.5150 2.00000
131 -3.3784 2.00000
132 -3.3784 2.00000
133 -3.3680 2.00000
134 -3.3680 2.00000
135 -3.1994 2.00000
136 -3.1994 2.00000
137 -3.1410 2.00000
138 -3.1410 2.00000
139 -3.0559 2.00000
140 -3.0559 2.00000
141 -3.0435 2.00000
142 -3.0435 2.00000
143 -3.0194 2.00000
144 -3.0194 2.00000
145 -3.0025 2.00000
146 -3.0025 2.00000
147 -2.9787 2.00000
148 -2.9787 2.00000
149 -2.9575 2.00000
150 -2.9575 2.00000
151 -2.9477 2.00000
152 -2.9477 2.00000
153 -2.9203 2.00000
154 -2.9203 2.00000
155 -2.8930 2.00000
156 -2.8930 2.00000
157 -2.8561 2.00000
158 -2.8561 2.00000
159 -2.8098 2.00000
160 -2.8098 2.00000
161 -2.7610 2.00000
162 -2.7610 2.00000
163 -2.7304 2.00000
164 -2.7304 2.00000
165 -2.7193 2.00000
166 -2.7193 2.00000
167 -2.6957 2.00000
168 -2.6957 2.00000
169 -2.6410 2.00000
170 -2.6410 2.00000
171 -2.6342 2.00000
172 -2.6342 2.00000
173 -2.6138 2.00000
174 -2.6138 2.00000
175 -2.6096 2.00000
176 -2.6096 2.00000
177 -2.5872 2.00000
178 -2.5872 2.00000
179 -2.5700 2.00000
180 -2.5700 2.00000
181 -2.5500 2.00000
182 -2.5500 2.00000
183 -2.4805 2.00000
184 -2.4805 2.00000
185 -2.4657 2.00000
186 -2.4657 2.00000
187 -2.4225 2.00000
188 -2.4225 2.00000
189 -2.4148 2.00000
190 -2.4148 2.00000
191 -2.4030 2.00000
192 -2.4030 2.00000
193 -2.3942 2.00000
194 -2.3942 2.00000
195 -2.3868 2.00000
196 -2.3868 2.00000
197 -2.3726 2.00000
198 -2.3726 2.00000
199 -2.3543 2.00000
200 -2.3543 2.00000
201 -2.3235 2.00000
202 -2.3235 2.00000
203 -2.2899 2.00000
204 -2.2899 2.00000
205 -2.2590 2.00000
206 -2.2590 2.00000
207 -2.2344 2.00000
208 -2.2344 2.00000
209 -2.2271 2.00000
210 -2.2271 2.00000
211 -1.9811 2.00000
212 -1.9811 2.00000
213 -1.9092 2.00000
214 -1.9092 2.00000
215 -1.7958 2.00000
216 -1.7958 2.00000
217 -1.7328 2.00000
218 -1.7328 2.00000
219 -1.6760 2.00000
220 -1.6760 2.00000
221 -1.6093 2.00000
222 -1.6093 2.00000
223 -1.5416 2.00000
224 -1.5416 2.00000
225 -1.5081 2.00000
226 -1.5081 2.00000
227 -1.3872 2.00000
228 -1.3872 2.00000
229 -1.3017 2.00000
230 -1.3017 2.00000
231 -1.1801 2.00000
232 -1.1801 2.00000
233 -1.1573 2.00000
234 -1.1573 2.00000
235 -1.1067 2.00000
236 -1.1067 2.00000
237 -0.7738 2.00000
238 -0.7738 2.00000
239 -0.7097 2.00000
240 -0.7097 2.00000
241 -0.4046 2.00000
242 -0.4046 2.00000
243 -0.3542 2.00000
244 -0.3542 2.00000
245 -0.1083 2.00000
246 -0.1083 2.00000
247 -0.0967 2.00000
248 -0.0967 2.00000
249 -0.0257 2.00000
250 -0.0257 2.00000
251 0.0449 2.00000
252 0.0449 2.00000
253 0.1397 2.00000
254 0.1397 2.00000
255 0.1576 2.00000
256 0.1576 2.00000
257 0.2337 2.00000
258 0.2337 2.00000
259 0.2717 2.00000
260 0.2717 2.00000
261 0.3402 2.00000
262 0.3402 2.00000
263 0.3795 2.00000
264 0.3795 2.00000
265 0.4678 2.00000
266 0.4678 2.00000
267 0.5511 2.00000
268 0.5511 2.00000
269 0.6169 2.00000
270 0.6169 2.00000
271 0.6748 2.00000
272 0.6748 2.00000
273 0.7351 2.00000
274 0.7351 2.00000
275 0.8407 2.00000
276 0.8407 2.00000
277 0.8689 2.00000
278 0.8689 2.00000
279 0.9582 2.00000
280 0.9582 2.00000
281 1.0128 2.00000
282 1.0128 2.00000
283 1.0556 2.00000
284 1.0556 2.00000
285 1.1356 2.00000
286 1.1356 2.00000
287 1.2374 2.00000
288 1.2374 2.00000
289 6.0759 0.00000
290 6.0759 0.00000
291 6.3294 0.00000
292 6.3294 0.00000
293 6.3426 0.00000
294 6.3426 0.00000
295 6.3470 0.00000
296 6.3470 0.00000
297 6.3895 0.00000
298 6.3895 0.00000
299 6.4525 0.00000
300 6.4525 0.00000
301 6.4816 0.00000
302 6.4816 0.00000
303 6.5451 0.00000
304 6.5451 0.00000
305 6.5736 0.00000
306 6.5736 0.00000
307 6.6341 0.00000
308 6.6341 0.00000
309 6.8562 0.00000
310 6.8562 0.00000
311 7.0492 0.00000
312 7.0492 0.00000
313 7.2686 0.00000
314 7.2686 0.00000
315 7.5296 0.00000
316 7.5296 0.00000
317 7.7569 0.00000
318 7.7569 0.00000
319 7.8417 0.00000
320 7.8417 0.00000
321 7.9369 0.00000
322 7.9369 0.00000
323 8.1106 0.00000
324 8.1106 0.00000
325 8.2049 0.00000
326 8.2049 0.00000
327 8.2704 0.00000
328 8.2704 0.00000
329 8.3819 0.00000
330 8.3819 0.00000
331 8.4768 0.00000
332 8.4768 0.00000
333 8.5700 0.00000
334 8.5700 0.00000
335 8.6673 0.00000
336 8.6673 0.00000
337 8.7323 0.00000
338 8.7323 0.00000
339 8.7756 0.00000
340 8.7756 0.00000
341 8.8093 0.00000
342 8.8095 0.00000
343 8.8996 0.00000
344 8.9053 0.00000
345 8.9367 0.00000
346 8.9598 0.00000
347 8.9882 0.00000
348 8.9990 0.00000
k-point 16 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -14.2947 2.00000
2 -14.2947 2.00000
3 -14.2061 2.00000
4 -14.2061 2.00000
5 -14.1560 2.00000
6 -14.1560 2.00000
7 -14.1309 2.00000
8 -14.1309 2.00000
9 -14.1100 2.00000
10 -14.1100 2.00000
11 -14.0826 2.00000
12 -14.0826 2.00000
13 -14.0527 2.00000
14 -14.0527 2.00000
15 -14.0224 2.00000
16 -14.0224 2.00000
17 -11.6461 2.00000
18 -11.6461 2.00000
19 -11.5864 2.00000
20 -11.5864 2.00000
21 -11.5052 2.00000
22 -11.5052 2.00000
23 -11.4100 2.00000
24 -11.4100 2.00000
25 -11.3115 2.00000
26 -11.3115 2.00000
27 -11.2227 2.00000
28 -11.2227 2.00000
29 -11.1595 2.00000
30 -11.1595 2.00000
31 -11.1023 2.00000
32 -11.1023 2.00000
33 -5.5838 2.00000
34 -5.5838 2.00000
35 -5.5579 2.00000
36 -5.5579 2.00000
37 -5.5290 2.00000
38 -5.5290 2.00000
39 -5.5026 2.00000
40 -5.5026 2.00000
41 -5.4850 2.00000
42 -5.4850 2.00000
43 -5.4731 2.00000
44 -5.4731 2.00000
45 -5.4677 2.00000
46 -5.4677 2.00000
47 -5.4392 2.00000
48 -5.4392 2.00000
49 -5.4243 2.00000
50 -5.4243 2.00000
51 -5.3978 2.00000
52 -5.3978 2.00000
53 -5.3585 2.00000
54 -5.3585 2.00000
55 -5.3125 2.00000
56 -5.3125 2.00000
57 -5.2641 2.00000
58 -5.2641 2.00000
59 -5.2528 2.00000
60 -5.2528 2.00000
61 -5.2092 2.00000
62 -5.2092 2.00000
63 -5.2005 2.00000
64 -5.2005 2.00000
65 -5.1601 2.00000
66 -5.1601 2.00000
67 -5.1157 2.00000
68 -5.1157 2.00000
69 -5.0459 2.00000
70 -5.0459 2.00000
71 -5.0103 2.00000
72 -5.0103 2.00000
73 -4.9765 2.00000
74 -4.9765 2.00000
75 -4.9402 2.00000
76 -4.9402 2.00000
77 -4.9048 2.00000
78 -4.9048 2.00000
79 -4.8872 2.00000
80 -4.8872 2.00000
81 -4.8674 2.00000
82 -4.8674 2.00000
83 -4.8189 2.00000
84 -4.8189 2.00000
85 -4.7831 2.00000
86 -4.7831 2.00000
87 -4.7649 2.00000
88 -4.7649 2.00000
89 -4.7526 2.00000
90 -4.7526 2.00000
91 -4.7217 2.00000
92 -4.7217 2.00000
93 -4.6922 2.00000
94 -4.6922 2.00000
95 -4.6326 2.00000
96 -4.6326 2.00000
97 -4.5838 2.00000
98 -4.5838 2.00000
99 -4.5243 2.00000
100 -4.5243 2.00000
101 -4.4735 2.00000
102 -4.4735 2.00000
103 -4.4323 2.00000
104 -4.4323 2.00000
105 -4.4076 2.00000
106 -4.4076 2.00000
107 -4.3919 2.00000
108 -4.3919 2.00000
109 -4.3270 2.00000
110 -4.3270 2.00000
111 -4.2877 2.00000
112 -4.2877 2.00000
113 -4.2627 2.00000
114 -4.2627 2.00000
115 -4.2246 2.00000
116 -4.2246 2.00000
117 -4.1569 2.00000
118 -4.1569 2.00000
119 -4.1235 2.00000
120 -4.1235 2.00000
121 -4.0431 2.00000
122 -4.0431 2.00000
123 -3.9542 2.00000
124 -3.9542 2.00000
125 -3.8547 2.00000
126 -3.8547 2.00000
127 -3.6312 2.00000
128 -3.6312 2.00000
129 -3.4527 2.00000
130 -3.4527 2.00000
131 -3.4322 2.00000
132 -3.4322 2.00000
133 -3.3880 2.00000
134 -3.3880 2.00000
135 -3.2199 2.00000
136 -3.2199 2.00000
137 -3.1939 2.00000
138 -3.1939 2.00000
139 -3.0230 2.00000
140 -3.0230 2.00000
141 -2.9933 2.00000
142 -2.9933 2.00000
143 -2.9707 2.00000
144 -2.9707 2.00000
145 -2.9576 2.00000
146 -2.9576 2.00000
147 -2.9537 2.00000
148 -2.9537 2.00000
149 -2.9473 2.00000
150 -2.9473 2.00000
151 -2.9440 2.00000
152 -2.9440 2.00000
153 -2.9365 2.00000
154 -2.9365 2.00000
155 -2.9138 2.00000
156 -2.9138 2.00000
157 -2.8828 2.00000
158 -2.8828 2.00000
159 -2.8415 2.00000
160 -2.8415 2.00000
161 -2.7903 2.00000
162 -2.7903 2.00000
163 -2.7285 2.00000
164 -2.7285 2.00000
165 -2.6953 2.00000
166 -2.6953 2.00000
167 -2.6849 2.00000
168 -2.6849 2.00000
169 -2.5984 2.00000
170 -2.5984 2.00000
171 -2.5755 2.00000
172 -2.5755 2.00000
173 -2.5525 2.00000
174 -2.5525 2.00000
175 -2.5391 2.00000
176 -2.5391 2.00000
177 -2.5257 2.00000
178 -2.5257 2.00000
179 -2.5125 2.00000
180 -2.5125 2.00000
181 -2.5055 2.00000
182 -2.5055 2.00000
183 -2.4887 2.00000
184 -2.4887 2.00000
185 -2.4679 2.00000
186 -2.4679 2.00000
187 -2.4463 2.00000
188 -2.4463 2.00000
189 -2.4441 2.00000
190 -2.4441 2.00000
191 -2.4346 2.00000
192 -2.4346 2.00000
193 -2.4079 2.00000
194 -2.4079 2.00000
195 -2.3874 2.00000
196 -2.3874 2.00000
197 -2.3865 2.00000
198 -2.3865 2.00000
199 -2.3724 2.00000
200 -2.3724 2.00000
201 -2.3192 2.00000
202 -2.3192 2.00000
203 -2.2741 2.00000
204 -2.2741 2.00000
205 -2.2387 2.00000
206 -2.2387 2.00000
207 -2.2087 2.00000
208 -2.2087 2.00000
209 -2.1783 2.00000
210 -2.1783 2.00000
211 -2.1488 2.00000
212 -2.1488 2.00000
213 -2.0212 2.00000
214 -2.0212 2.00000
215 -1.9756 2.00000
216 -1.9756 2.00000
217 -1.9550 2.00000
218 -1.9550 2.00000
219 -1.8715 2.00000
220 -1.8715 2.00000
221 -1.7700 2.00000
222 -1.7700 2.00000
223 -1.6454 2.00000
224 -1.6454 2.00000
225 -1.6069 2.00000
226 -1.6069 2.00000
227 -1.5116 2.00000
228 -1.5116 2.00000
229 -1.4074 2.00000
230 -1.4074 2.00000
231 -1.2520 2.00000
232 -1.2520 2.00000
233 -1.1936 2.00000
234 -1.1936 2.00000
235 -1.1476 2.00000
236 -1.1476 2.00000
237 -0.7926 2.00000
238 -0.7926 2.00000
239 -0.7199 2.00000
240 -0.7199 2.00000
241 -0.3893 2.00000
242 -0.3893 2.00000
243 -0.3401 2.00000
244 -0.3401 2.00000
245 -0.1072 2.00000
246 -0.1072 2.00000
247 -0.0820 2.00000
248 -0.0820 2.00000
249 -0.0544 2.00000
250 -0.0544 2.00000
251 0.0523 2.00000
252 0.0523 2.00000
253 0.2406 2.00000
254 0.2406 2.00000
255 0.2638 2.00000
256 0.2638 2.00000
257 0.2787 2.00000
258 0.2787 2.00000
259 0.2872 2.00000
260 0.2872 2.00000
261 0.5326 2.00000
262 0.5326 2.00000
263 0.5404 2.00000
264 0.5404 2.00000
265 0.6354 2.00000
266 0.6354 2.00000
267 0.6382 2.00000
268 0.6382 2.00000
269 0.7452 2.00000
270 0.7452 2.00000
271 0.7511 2.00000
272 0.7511 2.00000
273 0.8673 2.00000
274 0.8673 2.00000
275 0.8929 2.00000
276 0.8929 2.00000
277 0.9720 2.00000
278 0.9720 2.00000
279 1.0621 2.00000
280 1.0621 2.00000
281 1.0846 2.00000
282 1.0846 2.00000
283 1.1826 2.00000
284 1.1826 2.00000
285 1.2308 2.00000
286 1.2308 2.00000
287 1.2642 2.00000
288 1.2642 2.00000
289 5.7629 0.00000
290 5.7629 0.00000
291 6.0226 0.00000
292 6.0226 0.00000
293 6.2575 0.00000
294 6.2575 0.00000
295 6.4939 0.00000
296 6.4939 0.00000
297 6.5475 0.00000
298 6.5475 0.00000
299 6.9916 0.00000
300 6.9916 0.00000
301 7.0109 0.00000
302 7.0109 0.00000
303 7.3768 0.00000
304 7.3768 0.00000
305 7.4742 0.00000
306 7.4742 0.00000
307 7.4872 0.00000
308 7.4872 0.00000
309 7.5002 0.00000
310 7.5002 0.00000
311 7.5399 0.00000
312 7.5399 0.00000
313 7.5656 0.00000
314 7.5656 0.00000
315 7.6786 0.00000
316 7.6786 0.00000
317 7.9059 0.00000
318 7.9059 0.00000
319 7.9639 0.00000
320 7.9639 0.00000
321 8.0282 0.00000
322 8.0282 0.00000
323 8.2301 0.00000
324 8.2301 0.00000
325 8.3411 0.00000
326 8.3411 0.00000
327 8.3957 0.00000
328 8.3957 0.00000
329 8.5288 0.00000
330 8.5288 0.00000
331 8.5884 0.00000
332 8.5884 0.00000
333 8.6754 0.00000
334 8.6754 0.00000
335 8.6942 0.00000
336 8.6942 0.00000
337 8.7759 0.00000
338 8.7759 0.00000
339 8.8076 0.00000
340 8.8105 0.00000
341 8.8141 0.00000
342 8.8185 0.00000
343 8.8349 0.00000
344 8.8362 0.00000
345 8.8542 0.00000
346 8.8543 0.00000
347 8.8620 0.00000
348 8.8621 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
pseudopotential strength for first ion, spin component: 1
-10.592 -0.000 0.000 0.000 -0.000 -10.912 -0.000 0.000
-0.000 -10.584 0.000 -0.000 -0.000 -0.000 -10.904 0.000
0.000 0.000 -10.590 -0.000 -0.003 0.000 0.000 -10.911
0.000 -0.000 -0.000 -10.592 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.003 -0.000 -10.588 -0.000 -0.000 -0.003
-10.912 -0.000 0.000 0.000 -0.000 -11.161 -0.000 0.000
-0.000 -10.904 0.000 -0.000 -0.000 -0.000 -11.153 0.000
0.000 0.000 -10.911 -0.000 -0.003 0.000 0.000 -11.160
0.000 -0.000 -0.000 -10.912 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.003 -0.000 -10.909 -0.000 -0.000 -0.003
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.005 -0.000 0.000 0.000 0.000 -0.004 -0.000 0.000
0.000 -0.000 -0.000 0.005 -0.000 0.000 -0.000 -0.000
-0.000 0.000 0.004 -0.000 0.003 -0.000 0.000 0.003
-0.007 -0.000 0.000 0.000 0.000 -0.005 -0.000 0.000
0.000 -0.000 -0.000 0.007 0.000 0.000 -0.000 -0.000
-0.000 0.000 0.006 -0.000 0.003 -0.000 0.000 0.005
total augmentation occupancy for first ion, spin component: 1
5.500 -0.000 0.000 0.000 0.000 -3.648 0.000 0.000 0.000 0.000 0.000 0.000 -1.122 0.000 0.000 0.176
-0.000 2.967 0.000 0.000 0.000 0.000 -1.079 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000
0.000 0.000 4.857 0.000 1.090 0.000 0.000 -2.996 -0.000 -1.106 0.002 -0.001 0.000 0.000 0.970 0.000
0.000 0.000 0.000 5.495 -0.000 0.000 0.000 -0.000 -3.644 -0.000 -0.000 0.000 0.000 1.122 0.000 0.000
0.000 0.000 1.090 -0.000 3.596 0.000 0.000 -1.106 -0.000 -1.717 -0.003 0.001 0.000 -0.000 0.561 0.000
-3.648 0.000 0.000 0.000 0.000 3.788 -0.000 0.000 0.000 0.000 0.000 0.000 1.106 0.000 0.000 -0.193
0.000 -1.079 0.000 0.000 0.000 -0.000 1.182 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000
0.000 0.000 -2.996 -0.000 -1.106 0.000 0.000 3.127 0.000 1.122 -0.001 0.000 0.000 -0.000 -0.957 0.000
0.000 0.000 -0.000 -3.644 -0.000 0.000 0.000 0.000 3.784 0.000 -0.000 -0.000 0.000 -1.106 -0.000 0.000
0.000 0.000 -1.106 -0.000 -1.717 0.000 0.000 1.122 0.000 1.830 0.003 -0.001 0.000 0.000 -0.553 0.000
0.000 0.000 0.002 -0.000 -0.003 0.000 0.000 -0.001 -0.000 0.003 3.489 -0.952 0.000 -0.000 -0.000 0.000
0.000 0.000 -0.001 0.000 0.001 0.000 0.000 0.000 -0.000 -0.001 -0.952 0.300 0.000 0.000 -0.000 0.000
-1.122 0.000 0.000 0.000 0.000 1.106 -0.000 0.000 0.000 0.000 0.000 0.000 0.587 0.000 0.000 -0.106
0.000 0.000 0.000 1.122 -0.000 0.000 0.000 -0.000 -1.106 0.000 -0.000 0.000 0.000 0.587 -0.000 0.000
0.000 0.000 0.970 0.000 0.561 0.000 0.000 -0.957 -0.000 -0.553 -0.000 -0.000 0.000 -0.000 0.587 0.000
0.176 -0.000 0.000 0.000 0.000 -0.193 0.000 0.000 0.000 0.000 0.000 0.000 -0.106 0.000 0.000 0.024
0.000 0.000 -0.000 -0.176 -0.000 0.000 0.000 0.000 0.193 0.000 0.000 -0.000 0.000 -0.106 -0.000 0.000
0.000 0.000 -0.153 -0.000 -0.088 0.000 0.000 0.167 0.000 0.096 0.000 -0.000 0.000 -0.000 -0.106 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
1 0.619 0.757 9.846 11.223
2 0.619 0.757 9.846 11.223
3 0.414 0.318 9.837 10.569
4 0.619 0.757 9.846 11.223
5 0.414 0.318 9.837 10.569
6 0.414 0.318 9.837 10.569
7 0.619 0.757 9.846 11.222
8 0.619 0.757 9.846 11.222
9 0.415 0.319 9.837 10.571
10 0.619 0.755 9.846 11.220
11 0.576 0.638 9.840 11.055
12 0.619 0.757 9.846 11.222
13 0.619 0.757 9.846 11.223
14 0.414 0.318 9.837 10.569
15 0.414 0.318 9.837 10.569
16 0.414 0.318 9.837 10.569
17 0.414 0.318 9.837 10.569
18 0.414 0.318 9.837 10.569
19 0.415 0.319 9.837 10.571
20 0.477 0.418 9.834 10.730
21 0.414 0.318 9.837 10.569
22 0.576 0.638 9.840 11.055
23 0.619 0.755 9.846 11.220
24 0.414 0.318 9.837 10.569
25 0.619 0.757 9.846 11.222
26 0.619 0.757 9.846 11.222
27 0.414 0.318 9.837 10.569
28 0.619 0.757 9.846 11.222
29 0.619 0.757 9.846 11.223
30 0.414 0.318 9.837 10.569
31 0.619 0.757 9.846 11.223
32 0.477 0.418 9.834 10.730
33 1.553 3.323 0.000 4.876
34 1.554 3.311 0.000 4.865
35 1.554 3.311 0.000 4.865
36 1.554 3.314 0.000 4.868
37 1.554 3.310 0.000 4.865
38 1.554 3.310 0.000 4.865
39 1.554 3.310 0.000 4.865
40 1.554 3.310 0.000 4.865
41 1.554 3.311 0.000 4.865
42 1.554 3.310 0.000 4.865
43 1.553 3.323 0.000 4.876
44 1.554 3.310 0.000 4.865
45 1.554 3.311 0.000 4.865
46 1.554 3.310 0.000 4.865
47 1.554 3.314 0.000 4.868
48 1.554 3.310 0.000 4.865
49 1.305 2.556 0.000 3.861
50 1.306 2.543 0.000 3.849
51 1.305 2.556 0.000 3.861
52 1.305 2.559 0.000 3.864
53 1.305 2.559 0.000 3.864
54 1.305 2.559 0.000 3.865
55 1.305 2.560 0.000 3.865
56 1.305 2.560 0.000 3.865
57 1.305 2.560 0.000 3.865
58 1.305 2.560 0.000 3.865
59 1.305 2.559 0.000 3.865
60 1.305 2.559 0.000 3.865
61 1.305 2.559 0.000 3.864
62 1.305 2.559 0.000 3.864
63 1.305 2.559 0.000 3.865
64 1.306 2.543 0.000 3.849
------------------------------------------------
tot 62.325 111.067 314.911 488.302
CHARGE: cpu time 0.3960: real time 0.3936
FORLOC: cpu time 0.0040: real time 0.0058
FORNL : cpu time 2.4122: real time 2.4133
STRESS: cpu time 7.2445: real time 7.2465
FORCOR: cpu time 0.0160: real time 0.0192
FORHAR: cpu time 0.0080: real time 0.0080
MIXING: cpu time 0.0040: real time 0.0047
OFIELD: cpu time 0.0040: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 2945.06998 2945.06998 2945.06998
Ewald -14551.57797-14570.05898-14570.05898 -0.00000 0.00000 0.00000
Hartree 7142.32251 7133.09923 7131.19375 -0.00000 -0.00007 -0.00006
E(xc) -3091.31966 -3091.24275 -3091.20634 -0.00000 0.00000 -0.00000
Local 1063.81870 1089.95620 1093.03870 0.00000 -0.00000 0.00000
n-local -250.88265 -250.35947 -251.01109 -1.18361 0.00000 -0.00000
augment 1088.60152 1088.60151 1086.29652 0.00000 -0.00000 -0.00000
Kinetic 5684.88898 5687.45238 5684.80672 1.80613 -0.00000 0.00000
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 30.92140 32.51809 28.12926 0.00000 0.00000 0.00000
in kB 50.72383 53.34306 46.14356 0.00000 0.00000 0.00000
external pressure = 50.07 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 976.69
direct lattice vectors reciprocal lattice vectors
4.964631010 0.000000000 0.000000000 0.201424839 0.000000000 0.000000000
0.000000000 3.506512436 0.000000000 0.000000000 0.285183646 0.000000000
0.000000000 0.000000000 56.104198983 0.000000000 0.000000000 0.017823978
length of vectors
4.964631010 3.506512436 56.104198983 0.201424839 0.285183646 0.017823978
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.180E-01 0.209E-13 0.460E-02 -.227E-08 -.884E-14 0.227E-12 0.185E-01 0.000E+00 -.353E-02 0.852E-04 0.134E-12 -.575E-03
-.162E-01 -.167E-11 0.118E-01 -.227E-08 -.349E-14 -.739E-12 0.170E-01 0.000E+00 -.908E-02 0.608E-04 -.129E-12 -.130E-02
0.265E-01 0.444E-12 0.159E+00 -.227E-08 -.884E-14 -.267E-11 -.297E-01 0.000E+00 -.119E+00 0.130E-02 -.171E-12 -.982E-02
-.225E-01 0.103E-13 0.250E-01 -.227E-08 -.459E-14 0.739E-12 0.224E-01 0.000E+00 -.215E-01 -.186E-03 0.254E-12 -.573E-03
-.553E-01 0.297E-13 0.215E+00 -.227E-08 -.349E-14 -.159E-11 0.391E-01 0.000E+00 -.164E+00 0.255E-03 0.106E-12 -.408E-02
0.448E-02 0.487E-13 0.102E+00 -.227E-08 -.459E-14 -.330E-11 -.112E-01 0.000E+00 -.697E-01 0.385E-03 0.222E-12 -.144E-01
-.377E-01 0.414E-13 0.772E-01 -.227E-08 -.943E-14 0.853E-12 0.352E-01 0.000E+00 -.728E-01 -.853E-03 0.173E-12 0.503E-02
0.886E-01 -.257E-11 0.671E-01 -.227E-08 -.306E-14 0.182E-11 -.735E-01 0.000E+00 -.607E-01 -.941E-03 -.215E-12 0.734E-02
-.577E-01 -.204E-11 0.360E+00 -.227E-08 -.409E-14 -.142E-11 0.429E-01 0.000E+00 -.271E+00 0.135E-02 -.168E-12 0.241E-02
0.159E+00 0.139E-13 0.680E-01 -.227E-08 -.340E-14 0.142E-11 -.149E+00 0.000E+00 -.649E-01 -.958E-03 0.267E-12 0.783E-02
-.291E+01 0.120E-11 0.485E+01 -.227E-08 -.555E-14 0.122E-11 0.148E+01 0.000E+00 -.269E+01 0.205E-02 -.255E-12 0.504E-02
-.696E-02 0.939E-12 0.324E-01 -.227E-08 -.124E-15 0.853E-12 0.946E-02 0.000E+00 -.299E-01 -.530E-03 -.511E-13 0.165E-02
-.180E-01 0.141E-12 -.460E-02 -.227E-08 -.412E-14 0.171E-11 0.185E-01 0.000E+00 0.353E-02 0.852E-04 -.125E-12 0.575E-03
0.105E-01 0.375E-13 -.739E-01 -.227E-08 -.886E-14 -.138E-11 -.159E-01 0.000E+00 0.475E-01 0.112E-03 0.193E-13 0.142E-01
0.105E-01 -.330E-12 0.739E-01 -.227E-08 -.412E-14 -.185E-11 -.159E-01 0.000E+00 -.475E-01 0.112E-03 -.138E-12 -.142E-01
0.265E-01 0.228E-13 -.159E+00 -.227E-08 -.993E-14 -.682E-12 -.297E-01 0.000E+00 0.119E+00 0.130E-02 0.146E-12 0.982E-02
-.553E-01 -.319E-12 -.215E+00 -.227E-08 -.377E-14 -.902E-12 0.391E-01 0.000E+00 0.164E+00 0.255E-03 -.141E-12 0.408E-02
0.783E-02 -.336E-12 -.436E-01 -.227E-08 -.220E-14 -.369E-12 -.135E-01 0.000E+00 0.263E-01 -.733E-04 -.190E-12 0.104E-01
-.577E-01 -.131E-14 -.360E+00 -.227E-08 -.382E-14 -.107E-11 0.429E-01 0.000E+00 0.271E+00 0.135E-02 0.166E-12 -.241E-02
0.241E+01 -.386E-12 -.406E+01 -.227E-08 -.496E-14 -.382E-12 -.102E+01 0.000E+00 0.193E+01 -.896E-03 -.216E-12 -.661E-02
0.814E-02 0.258E-13 -.148E-01 -.227E-08 -.337E-14 -.966E-12 -.138E-01 0.000E+00 0.877E-02 -.467E-04 0.612E-13 0.380E-02
-.291E+01 0.462E-13 -.485E+01 -.227E-08 -.407E-14 0.888E-13 0.148E+01 0.000E+00 0.269E+01 0.205E-02 0.106E-12 -.504E-02
0.159E+00 -.664E-14 -.680E-01 -.227E-08 -.411E-14 0.519E-12 -.149E+00 0.000E+00 0.649E-01 -.958E-03 -.175E-12 -.783E-02
0.814E-02 -.340E-12 0.148E-01 -.227E-08 -.559E-14 -.134E-11 -.138E-01 0.000E+00 -.877E-02 -.467E-04 -.740E-13 -.380E-02
0.886E-01 0.117E-12 -.671E-01 -.227E-08 -.421E-14 0.141E-11 -.735E-01 0.000E+00 0.607E-01 -.941E-03 0.357E-13 -.734E-02
-.377E-01 -.700E-12 -.772E-01 -.227E-08 -.337E-14 0.190E-11 0.352E-01 0.000E+00 0.728E-01 -.853E-03 -.266E-12 -.503E-02
0.783E-02 0.208E-13 0.436E-01 -.227E-08 0.665E-15 0.199E-12 -.135E-01 0.000E+00 -.263E-01 -.733E-04 0.179E-12 -.104E-01
-.696E-02 0.208E-13 -.324E-01 -.227E-08 -.366E-14 0.212E-11 0.946E-02 0.000E+00 0.299E-01 -.530E-03 0.191E-12 -.165E-02
-.225E-01 0.141E-14 -.250E-01 -.227E-08 -.476E-14 -.142E-12 0.224E-01 0.000E+00 0.215E-01 -.186E-03 -.208E-12 0.573E-03
0.448E-02 -.310E-12 -.102E+00 -.227E-08 0.586E-15 -.455E-12 -.112E-01 0.000E+00 0.697E-01 0.385E-03 -.228E-12 0.144E-01
-.162E-01 0.157E-13 -.118E-01 -.227E-08 0.586E-15 -.853E-13 0.170E-01 0.000E+00 0.908E-02 0.608E-04 0.237E-12 0.130E-02
0.241E+01 0.313E-13 0.406E+01 -.227E-08 0.586E-15 -.227E-12 -.102E+01 0.000E+00 -.193E+01 -.896E-03 0.101E-12 0.661E-02
-.178E+00 -.237E-12 -.125E+00 0.227E-08 0.857E-14 0.804E-12 0.233E+00 0.000E+00 -.693E-01 -.674E-03 -.183E-13 -.416E-02
-.189E-02 -.140E-12 -.647E-01 0.227E-08 0.850E-14 -.327E-12 0.187E-02 0.000E+00 0.828E-01 0.226E-04 -.221E-13 0.516E-02
-.219E-01 -.176E-12 -.117E+00 0.227E-08 0.963E-14 -.551E-12 0.255E-01 0.000E+00 0.163E+00 -.282E-03 0.154E-13 0.183E-02
-.113E+00 -.154E-12 -.520E-01 0.227E-08 0.110E-13 -.206E-12 0.167E+00 0.000E+00 0.304E-01 0.305E-03 -.309E-13 -.142E-02
-.381E-02 0.223E-13 -.619E-01 0.227E-08 0.977E-14 -.121E-12 0.374E-02 0.000E+00 0.738E-01 0.104E-03 0.194E-13 0.699E-02
-.197E-02 0.871E-13 -.415E-01 0.227E-08 0.976E-14 -.803E-12 0.179E-02 0.000E+00 0.462E-01 -.534E-05 -.117E-14 0.692E-02
-.381E-02 -.243E-13 0.619E-01 0.227E-08 0.857E-14 -.767E-12 0.374E-02 0.000E+00 -.738E-01 0.104E-03 0.507E-13 -.699E-02
-.201E-02 -.132E-13 -.264E-01 0.227E-08 0.974E-14 -.369E-12 0.175E-02 0.000E+00 0.281E-01 0.467E-04 -.359E-13 0.516E-02
-.189E-02 0.251E-12 0.647E-01 0.227E-08 0.990E-14 -.682E-12 0.187E-02 0.000E+00 -.828E-01 0.226E-04 0.607E-13 -.516E-02
-.186E-02 0.579E-13 -.867E-02 0.227E-08 0.995E-14 -.384E-12 0.150E-02 0.000E+00 0.892E-02 0.131E-03 -.244E-14 0.195E-02
-.178E+00 0.219E-12 0.125E+00 0.227E-08 0.871E-14 0.256E-12 0.233E+00 0.000E+00 0.693E-01 -.674E-03 0.547E-13 0.416E-02
-.197E-02 0.365E-13 0.415E-01 0.227E-08 0.974E-14 -.469E-12 0.179E-02 0.000E+00 -.462E-01 -.534E-05 0.542E-13 -.692E-02
-.219E-01 0.113E-12 0.117E+00 0.227E-08 0.928E-14 -.426E-12 0.255E-01 0.000E+00 -.163E+00 -.282E-03 0.608E-13 -.183E-02
-.186E-02 -.622E-14 0.867E-02 0.227E-08 0.960E-14 -.654E-12 0.150E-02 0.000E+00 -.892E-02 0.131E-03 0.361E-13 -.195E-02
-.113E+00 0.770E-13 0.520E-01 0.227E-08 0.111E-13 -.483E-12 0.167E+00 0.000E+00 -.304E-01 0.305E-03 0.886E-13 0.142E-02
-.201E-02 0.104E-12 0.264E-01 0.227E-08 0.109E-13 -.242E-12 0.175E-02 0.000E+00 -.281E-01 0.467E-04 0.701E-13 -.516E-02
-.207E-02 0.175E-12 0.107E+00 0.227E-08 0.841E-14 0.111E-11 -.531E-01 0.000E+00 0.118E+00 -.123E-03 0.311E-14 0.227E-02
-.133E+00 0.197E-12 -.568E-01 0.227E-08 0.975E-14 0.240E-12 0.108E+00 0.000E+00 -.643E+00 0.959E-03 -.292E-13 -.277E-02
-.207E-02 0.518E-13 -.107E+00 0.227E-08 0.975E-14 -.124E-12 -.531E-01 0.000E+00 -.118E+00 -.123E-03 -.407E-14 -.227E-02
0.130E-01 -.849E-13 -.272E-02 0.227E-08 0.975E-14 0.504E-12 -.172E-01 0.000E+00 0.159E-01 -.211E-03 -.318E-13 -.305E-02
0.175E-02 0.582E-13 0.175E-01 0.227E-08 0.975E-14 0.130E-11 -.127E-02 0.000E+00 -.209E-01 -.840E-04 0.117E-13 -.271E-02
0.874E-02 -.827E-14 0.600E-03 0.227E-08 0.975E-14 0.831E-12 -.694E-02 0.000E+00 0.478E-02 -.270E-06 -.253E-13 -.134E-02
0.738E-02 -.430E-13 -.741E-03 0.227E-08 0.841E-14 0.412E-12 -.607E-02 0.000E+00 0.204E-02 0.668E-04 -.371E-13 0.130E-03
0.716E-02 -.215E-13 -.871E-04 0.227E-08 0.100E-13 0.185E-12 -.581E-02 0.000E+00 0.154E-04 -.645E-04 0.191E-13 0.181E-03
0.716E-02 0.133E-12 0.871E-04 0.227E-08 0.981E-14 0.142E-12 -.581E-02 0.000E+00 -.154E-04 -.645E-04 -.548E-14 -.181E-03
0.738E-02 0.183E-13 0.741E-03 0.227E-08 0.954E-14 0.284E-12 -.607E-02 0.000E+00 -.204E-02 0.668E-04 0.352E-13 -.130E-03
0.658E-02 0.485E-12 -.159E-02 0.227E-08 0.996E-14 -.227E-12 -.516E-02 0.000E+00 0.622E-03 -.190E-03 -.209E-13 0.354E-03
0.874E-02 0.310E-13 -.600E-03 0.227E-08 0.967E-14 0.114E-12 -.694E-02 0.000E+00 -.478E-02 -.270E-06 0.116E-13 0.134E-02
0.175E-02 -.164E-12 -.175E-01 0.227E-08 0.966E-14 0.313E-12 -.127E-02 0.000E+00 0.209E-01 -.840E-04 0.625E-14 0.271E-02
0.130E-01 0.126E-13 0.272E-02 0.227E-08 0.112E-13 0.512E-12 -.172E-01 0.000E+00 -.159E-01 -.211E-03 0.385E-13 0.305E-02
0.658E-02 -.160E-12 0.159E-02 0.227E-08 0.109E-13 0.284E-12 -.516E-02 0.000E+00 -.622E-03 -.190E-03 0.246E-13 -.354E-03
-.133E+00 -.196E-12 0.568E-01 0.227E-08 0.109E-13 0.369E-12 0.108E+00 0.000E+00 0.643E+00 0.959E-03 0.354E-13 0.277E-02
-----------------------------------------------------------------------------------------------
-.165E+01 -.508E-11 0.331E-09 -.209E-13 0.180E-12 -.367E-11 0.156E+01 0.000E+00 0.222E-15 0.222E-02 0.813E-13 -.122E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 42.07815 0.001874 0.000000 0.000496
2.48232 1.75326 43.83141 0.002138 0.000000 0.001388
2.48232 1.75326 5.25977 -0.000537 0.000000 0.030004
0.00000 0.00000 45.58466 0.001106 0.000000 0.002878
0.00000 0.00000 3.50651 -0.014622 0.000000 0.046950
0.00000 0.00000 7.01302 -0.004941 0.000000 0.018214
0.00000 0.00000 49.09117 -0.001915 0.000000 0.009424
2.48232 1.75326 50.84443 0.015514 0.000000 0.013790
2.48232 1.75326 1.75326 -0.012175 0.000000 0.090930
0.00000 0.00000 52.59769 0.010498 0.000000 0.010874
2.48232 1.75326 54.35094 -1.435394 0.000000 2.166299
2.48232 1.75326 47.33792 0.003334 0.000000 0.004165
2.48232 1.75326 40.32489 0.001874 0.000000 -0.000496
0.00000 0.00000 17.53256 -0.003883 0.000000 -0.012182
2.48232 1.75326 8.76628 -0.003883 0.000000 0.012182
0.00000 0.00000 21.03907 -0.000537 0.000000 -0.030004
2.48232 1.75326 22.79233 -0.014622 0.000000 -0.046950
2.48232 1.75326 15.77931 -0.004426 0.000000 -0.006848
0.00000 0.00000 24.54559 -0.012175 0.000000 -0.090930
2.48232 1.75326 26.29884 1.392162 0.000000 -2.136526
0.00000 0.00000 14.02605 -0.004361 0.000000 -0.002256
0.00000 0.00000 28.05210 -1.435394 0.000000 -2.166299
2.48232 1.75326 29.80536 0.010498 0.000000 -0.010874
2.48232 1.75326 12.27279 -0.004361 0.000000 0.002256
0.00000 0.00000 31.55861 0.015514 0.000000 -0.013790
2.48232 1.75326 33.31187 -0.001915 0.000000 -0.009424
0.00000 0.00000 10.51954 -0.004426 0.000000 0.006848
0.00000 0.00000 35.06512 0.003334 0.000000 -0.004165
2.48232 1.75326 36.81838 0.001106 0.000000 -0.002878
2.48232 1.75326 19.28582 -0.004941 0.000000 -0.018214
0.00000 0.00000 38.57164 0.002138 0.000000 -0.001388
0.00000 0.00000 0.00000 1.392162 0.000000 2.136526
3.72347 0.00000 26.29884 0.055296 0.000000 -0.198937
1.24116 1.75326 21.03907 0.001360 0.000000 0.023203
3.72347 0.00000 22.79233 0.004666 0.000000 0.047161
1.24116 1.75326 24.54559 0.055926 0.000000 -0.023034
3.72347 0.00000 19.28582 0.001393 0.000000 0.018976
1.24116 1.75326 17.53256 0.001173 0.000000 0.011635
1.24116 1.75326 7.01302 0.001393 0.000000 -0.018976
3.72347 0.00000 15.77931 0.001144 0.000000 0.006933
3.72347 0.00000 5.25977 0.001360 0.000000 -0.023203
1.24116 1.75326 14.02605 0.001127 0.000000 0.002197
1.24116 1.75326 0.00000 0.055296 0.000000 0.198937
3.72347 0.00000 8.76628 0.001173 0.000000 -0.011635
1.24116 1.75326 3.50651 0.004666 0.000000 -0.047161
3.72347 0.00000 12.27279 0.001127 0.000000 -0.002197
3.72347 0.00000 1.75326 0.055926 0.000000 0.023034
1.24116 1.75326 10.51954 0.001144 0.000000 -0.006933
1.24116 1.75326 52.59769 -0.053891 0.000000 0.227034
1.24116 1.75326 28.05210 -0.022409 0.000000 -0.702782
3.72347 0.00000 29.80536 -0.053891 0.000000 -0.227034
1.24116 1.75326 31.55861 -0.003034 0.000000 0.010082
3.72347 0.00000 33.31187 0.001747 0.000000 -0.006202
1.24116 1.75326 35.06512 0.003155 0.000000 0.004036
1.24116 1.75326 38.57164 0.002737 0.000000 0.001427
3.72347 0.00000 40.32489 0.002648 0.000000 0.000110
1.24116 1.75326 42.07815 0.002648 0.000000 -0.000110
3.72347 0.00000 43.83141 0.002737 0.000000 -0.001427
1.24116 1.75326 45.58466 0.002593 0.000000 -0.000617
3.72347 0.00000 47.33792 0.003155 0.000000 -0.004036
1.24116 1.75326 49.09117 0.001747 0.000000 0.006202
3.72347 0.00000 50.84443 -0.003034 0.000000 -0.010082
3.72347 0.00000 36.81838 0.002593 0.000000 0.000617
3.72347 0.00000 54.35094 -0.022409 0.000000 0.702782
-----------------------------------------------------------------------------------
total drift: -0.086972 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -258.16943374 eV
energy without entropy= -258.16798137 energy(sigma->0) = -258.16870755
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0240: real time 0.0241
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 572.4838: real time 605.0881
4ORBIT: cpu time 0.0000: real time 0.0000
total charge
# of ion s p d tot
----------------------------------------
1 0.619 0.757 9.846 11.223
2 0.619 0.757 9.846 11.223
3 0.414 0.318 9.837 10.569
4 0.619 0.757 9.846 11.223
5 0.414 0.318 9.837 10.569
6 0.414 0.318 9.837 10.569
7 0.619 0.757 9.846 11.222
8 0.619 0.757 9.846 11.222
9 0.415 0.319 9.837 10.571
10 0.619 0.755 9.846 11.220
11 0.576 0.638 9.840 11.055
12 0.619 0.757 9.846 11.222
13 0.619 0.757 9.846 11.223
14 0.414 0.318 9.837 10.569
15 0.414 0.318 9.837 10.569
16 0.414 0.318 9.837 10.569
17 0.414 0.318 9.837 10.569
18 0.414 0.318 9.837 10.569
19 0.415 0.319 9.837 10.571
20 0.477 0.418 9.834 10.730
21 0.414 0.318 9.837 10.569
22 0.576 0.638 9.840 11.055
23 0.619 0.755 9.846 11.220
24 0.414 0.318 9.837 10.569
25 0.619 0.757 9.846 11.222
26 0.619 0.757 9.846 11.222
27 0.414 0.318 9.837 10.569
28 0.619 0.757 9.846 11.222
29 0.619 0.757 9.846 11.223
30 0.414 0.318 9.837 10.569
31 0.619 0.757 9.846 11.223
32 0.477 0.418 9.834 10.730
33 1.553 3.323 0.000 4.876
34 1.554 3.311 0.000 4.865
35 1.554 3.311 0.000 4.865
36 1.554 3.314 0.000 4.868
37 1.554 3.310 0.000 4.865
38 1.554 3.310 0.000 4.865
39 1.554 3.310 0.000 4.865
40 1.554 3.310 0.000 4.865
41 1.554 3.311 0.000 4.865
42 1.554 3.310 0.000 4.865
43 1.553 3.323 0.000 4.876
44 1.554 3.310 0.000 4.865
45 1.554 3.311 0.000 4.865
46 1.554 3.310 0.000 4.865
47 1.554 3.314 0.000 4.868
48 1.554 3.310 0.000 4.865
49 1.305 2.556 0.000 3.861
50 1.306 2.543 0.000 3.849
51 1.305 2.556 0.000 3.861
52 1.305 2.559 0.000 3.864
53 1.305 2.559 0.000 3.864
54 1.305 2.559 0.000 3.865
55 1.305 2.560 0.000 3.865
56 1.305 2.560 0.000 3.865
57 1.305 2.560 0.000 3.865
58 1.305 2.560 0.000 3.865
59 1.305 2.559 0.000 3.865
60 1.305 2.559 0.000 3.865
61 1.305 2.559 0.000 3.864
62 1.305 2.559 0.000 3.864
63 1.305 2.559 0.000 3.865
64 1.306 2.543 0.000 3.849
------------------------------------------------
tot 62.325 111.067 314.911 488.302
total amount of memory used by VASP on root node 146148. kBytes
========================================================================
base : 30000. kBytes
nonlr-proj: 11200. kBytes
fftplans : 3430. kBytes
grid : 5043. kBytes
one-center: 171. kBytes
wavefun : 96304. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 598.149
User time (sec): 583.900
System time (sec): 14.249
Elapsed time (sec): 653.820
Maximum memory used (kb): 152156.
Average memory used (kb): 0.
Minor page faults: 81395
Major page faults: 0
Voluntary context switches: 1264
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:01:35) complex
executed on CrayXC-Intel date 2017.08.21 13:34:07
running on 96 total cores
distrk: each k-point on 24 cores, 4 groups
distr: one band on NCORES_PER_BAND= 6 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Zn 06Sep2000
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 have enabled k-point parallelism (KPAR>1). |
| This developmental code was originally written by Paul Kent at ORNL, |
| and carefully double checked in Vienna. |
| GW as well as linear response parallelism added by Martijn Marsman |
| and Georg Kresse. |
| Carefully verify results versus KPAR=1. |
| Report problems to Paul Kent and Vienna. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Zn 06Sep2000
VRHFIN =Zn: d10 p2
LEXCH = PE
EATOM = 1748.8345 eV, 128.5357 Ry
TITEL = PAW_PBE Zn 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 65.390; ZVAL = 12.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.400; RWIGS = 1.270 wigner-seitz radius (au A)
ENMAX = 276.723; ENMIN = 207.542 eV
RCLOC = 1.828 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 575.892
DEXC = 0.000
RMAX = 2.347 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.324 radius for radial grids
RDEPT = 1.788 core radius for aug-charge
Atomic configuration
9 entries
n l j E occ.
1 0 0.50 -9524.6913 2.0000
2 0 0.50 -1158.1882 2.0000
2 1 1.50 -1003.8506 6.0000
3 0 0.50 -129.2194 2.0000
3 1 1.50 -83.3890 6.0000
3 2 2.50 -10.1410 10.0000
4 0 0.50 -5.9785 2.0000
4 1 0.50 -4.0817 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -10.1410010 23 2.300
2 -11.5015836 23 2.300
0 -5.9785163 23 2.300
0 1.1858015 23 2.300
1 -2.7211652 23 2.300
1 13.2444212 23 2.300
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 O 08Apr2002