paper/data/GaAs/HSE06/OUTCAR
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:01:35) complex
executed on CrayXC-Intel date 2016.06.02 11:42:52
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 Ga_d 06Jul2010
POTCAR: PAW_PBE As 22Sep2009
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 selected ISYM=2 for HF type calculation. This will symmetrize |
| the charge density but not the exchange potential. |
| I suggest to use ISYM=3 instead. This uses symmetry to obtain |
| the orbitals at all k-points in the Brillouine zone, but does not |
| apply symmetry to the Hartree potential directly. |
| The resultant charge might have lower symmetry than the crystal, |
| but at least, Hartree and exchange are fully compatible. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Ga_d 06Jul2010
VRHFIN =Ga: s2p1
LEXCH = PE
EATOM = 2148.8298 eV, 157.9345 Ry
TITEL = PAW_PBE Ga_d 06Jul2010
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.700 partial core radius
POMASS = 69.723; ZVAL = 13.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
ENMAX = 282.691; ENMIN = 212.018 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 490.690
DEXC = 0.000
RMAX = 2.341 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.413 radius for radial grids
RDEPT = 1.856 core radius for aug-charge
Atomic configuration
9 entries
n l j E occ.
1 0 0.50 -10228.7831 2.0000
2 0 0.50 -1262.1604 2.0000
2 1 1.50 -1098.6333 6.0000
3 0 0.50 -148.1110 2.0000
3 1 1.50 -98.8436 6.0000
3 2 2.50 -19.1549 10.0000
4 0 0.50 -8.9483 2.0000
4 1 0.50 -2.5791 1.0000
4 3 2.50 -2.7416 0.0000
Description
l E TYP RCUT TYP RCUT
2 -19.1549037 23 2.300
2 -5.4423304 23 2.300
0 -8.9483111 23 2.300
0 68.0291300 23 2.300
1 -2.5790802 23 2.100
1 81.6349560 23 2.300
3 6.8029130 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 As 22Sep2009
VRHFIN =As: s2p3
LEXCH = PE
EATOM = 170.1867 eV, 12.5084 Ry
TITEL = PAW_PBE As 22Sep2009
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.900 partial core radius
POMASS = 74.922; ZVAL = 5.000 mass and valenz
RCORE = 2.100 outmost cutoff radius
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
ENMAX = 208.702; ENMIN = 156.526 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 462.758
DEXC = 0.000
RMAX = 2.144 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.140 radius for radial grids
RDEPT = 1.956 core radius for aug-charge
Atomic configuration
10 entries
n l j E occ.
1 0 0.50 -11718.0418 2.0000
2 0 0.50 -1486.5454 2.0000
2 1 1.50 -1303.3889 6.0000
3 0 0.50 -190.2849 2.0000
3 1 1.50 -133.6555 6.0000
3 2 2.50 -40.6443 10.0000
4 0 0.50 -14.4936 2.0000
4 1 0.50 -5.1947 3.0000
4 2 1.50 -5.4423 0.0000
4 3 2.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -14.4935570 23 2.100
0 -11.9212055 23 2.100
1 -5.1947127 23 2.100
1 27.2116520 23 2.100
2 -5.4423304 23 2.100
3 -1.3605826 7 2.100
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
PAW_PBE Ga_d 06Jul2010 :
energy of atom 1 EATOM=-2148.8298
kinetic energy error for atom= 0.0026 (will be added to EATOM!!)
PAW_PBE As 22Sep2009 :
energy of atom 2 EATOM= -170.1867
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
POSCAR: GaAs (Madelung Handbook, RT)
positions in direct lattice
velocities in cartesian coordinates
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 2 2.45 2 2.45 2 2.45 2 2.45
2 0.250 0.250 0.250- 1 2.45 1 2.45 1 2.45 1 2.45
LATTYP: Found a face centered cubic cell.
ALAT = 5.6536000000
Lattice vectors:
A1 = ( 2.8268000000, 2.8268000000, 0.0000000000)
A2 = ( 2.8268000000, 0.0000000000, -2.8268000000)
A3 = ( 0.0000000000, 2.8268000000, -2.8268000000)
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 24 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry T_d .
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
face centered cubic supercell.
Subroutine GETGRP returns: Found 24 space group operations
(whereof 24 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry T_d .
Subroutine INISYM returns: Found 24 space group operations
(whereof 24 operations are pure point group operations),
and found 1 'primitive' translations
KPOINTS: Automatically generated mesh: SCF 16, 0.
k-points in reciprocal lattice
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 120.000000 -0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
3 1.000000 120.000000 0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
4 -1.000000 90.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
6 -1.000000 90.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
7 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 1.000000 120.000000 0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
9 1.000000 120.000000 -0.577350 0.577350 0.577350 0.000000 0.000000 0.000000
10 -1.000000 90.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
12 -1.000000 180.000000 0.707107 0.000000 -0.707107 0.000000 0.000000 0.000000
13 1.000000 120.000000 0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
14 1.000000 120.000000 0.577350 -0.577350 0.577350 0.000000 0.000000 0.000000
15 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
16 -1.000000 90.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000
17 -1.000000 180.000000 0.000000 -0.707107 0.707107 0.000000 0.000000 0.000000
18 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
19 1.000000 120.000000 -0.577350 -0.577350 -0.577350 0.000000 0.000000 0.000000
20 1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
21 1.000000 120.000000 -0.577350 0.577350 -0.577350 0.000000 0.000000 0.000000
22 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
23 -1.000000 180.000000 0.000000 0.707107 0.707107 0.000000 0.000000 0.000000
24 -1.000000 180.000000 0.707107 0.000000 0.707107 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Your generating k-point grid is not commensurate to the symmetry |
| of the lattice. This can cause slow convergence with respect |
| to k-points for HF type calculations |
| suggested SOLUTIONS: |
| ) if not already the case, use automatic k-point generation |
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |
| |
-----------------------------------------------------------------------------
Subroutine IBZKPT_HF returns following result:
==============================================
Found 362 k-points in 1st BZ
the following 362 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.00462963 1 t-inv F
0.166667 0.000000 0.000000 0.00462963 2 t-inv F
0.333333 0.000000 0.000000 0.00462963 3 t-inv F
0.500000 0.000000 0.000000 0.00462963 4 t-inv F
0.166667 0.166667 0.000000 0.00462963 5 t-inv F
0.333333 0.166667 0.000000 0.00462963 6 t-inv F
0.500000 0.166667 0.000000 0.00462963 7 t-inv F
-0.333333 0.166667 0.000000 0.00462963 8 t-inv F
-0.166667 0.166667 0.000000 0.00462963 9 t-inv F
0.333333 0.333333 0.000000 0.00462963 10 t-inv F
0.500000 0.333333 0.000000 0.00462963 11 t-inv F
-0.333333 0.333333 0.000000 0.00462963 12 t-inv F
0.500000 0.500000 0.000000 0.00462963 13 t-inv F
0.500000 0.333333 0.166667 0.00462963 14 t-inv F
-0.333333 0.333333 0.166667 0.00462963 15 t-inv F
-0.333333 0.500000 0.166667 0.00462963 16 t-inv F
0.000000 0.000000 0.000000 0.00000000 17 t-inv F
0.014286 0.000000 0.014286 0.00000000 18 t-inv F
0.028571 0.000000 0.028571 0.00000000 19 t-inv F
0.042857 0.000000 0.042857 0.00000000 20 t-inv F
0.057143 0.000000 0.057143 0.00000000 21 t-inv F
0.071429 0.000000 0.071429 0.00000000 22 t-inv F
0.085714 0.000000 0.085714 0.00000000 23 t-inv F
0.100000 0.000000 0.100000 0.00000000 24 t-inv F
0.114286 0.000000 0.114286 0.00000000 25 t-inv F
0.128571 0.000000 0.128571 0.00000000 26 t-inv F
0.142857 0.000000 0.142857 0.00000000 27 t-inv F
0.157143 0.000000 0.157143 0.00000000 28 t-inv F
0.171429 0.000000 0.171429 0.00000000 29 t-inv F
0.185714 0.000000 0.185714 0.00000000 30 t-inv F
0.200000 0.000000 0.200000 0.00000000 31 t-inv F
0.214286 0.000000 0.214286 0.00000000 32 t-inv F
0.228571 0.000000 0.228571 0.00000000 33 t-inv F
0.242857 0.000000 0.242857 0.00000000 34 t-inv F
0.257143 0.000000 0.257143 0.00000000 35 t-inv F
0.271429 0.000000 0.271429 0.00000000 36 t-inv F
0.285714 0.000000 0.285714 0.00000000 37 t-inv F
0.300000 0.000000 0.300000 0.00000000 38 t-inv F
0.314286 0.000000 0.314286 0.00000000 39 t-inv F
0.328571 0.000000 0.328571 0.00000000 40 t-inv F
0.342857 0.000000 0.342857 0.00000000 41 t-inv F
0.357143 0.000000 0.357143 0.00000000 42 t-inv F
0.371429 0.000000 0.371429 0.00000000 43 t-inv F
0.385714 0.000000 0.385714 0.00000000 44 t-inv F
0.400000 0.000000 0.400000 0.00000000 45 t-inv F
0.414286 0.000000 0.414286 0.00000000 46 t-inv F
0.428571 0.000000 0.428571 0.00000000 47 t-inv F
0.442857 0.000000 0.442857 0.00000000 48 t-inv F
0.457143 0.000000 0.457143 0.00000000 49 t-inv F
0.471429 0.000000 0.471429 0.00000000 50 t-inv F
0.485714 0.000000 0.485714 0.00000000 51 t-inv F
0.500000 0.000000 0.500000 0.00000000 52 t-inv F
0.494565 0.016304 0.510870 0.00000000 53 t-inv F
0.489130 0.032609 0.521739 0.00000000 54 t-inv F
0.483696 0.048913 0.532609 0.00000000 55 t-inv F
0.478261 0.065217 0.543478 0.00000000 56 t-inv F
0.472826 0.081522 0.554348 0.00000000 57 t-inv F
0.467391 0.097826 0.565217 0.00000000 58 t-inv F
0.461957 0.114130 0.576087 0.00000000 59 t-inv F
0.456522 0.130435 0.586956 0.00000000 60 t-inv F
0.451087 0.146739 0.597826 0.00000000 61 t-inv F
0.445652 0.163043 0.608696 0.00000000 62 t-inv F
0.440217 0.179348 0.619565 0.00000000 63 t-inv F
0.434783 0.195652 0.630435 0.00000000 64 t-inv F
0.429348 0.211957 0.641304 0.00000000 65 t-inv F
0.423913 0.228261 0.652174 0.00000000 66 t-inv F
0.418478 0.244565 0.663044 0.00000000 67 t-inv F
0.413043 0.260870 0.673913 0.00000000 68 t-inv F
0.407609 0.277174 0.684783 0.00000000 69 t-inv F
0.402174 0.293478 0.695652 0.00000000 70 t-inv F
0.396739 0.309783 0.706522 0.00000000 71 t-inv F
0.391304 0.326087 0.717391 0.00000000 72 t-inv F
0.385870 0.342391 0.728261 0.00000000 73 t-inv F
0.380435 0.358696 0.739130 0.00000000 74 t-inv F
0.375000 0.375000 0.750000 0.00000000 75 t-inv F
0.366667 0.366667 0.733333 0.00000000 76 t-inv F
0.358333 0.358333 0.716667 0.00000000 77 t-inv F
0.350000 0.350000 0.700000 0.00000000 78 t-inv F
0.341667 0.341667 0.683333 0.00000000 79 t-inv F
0.333333 0.333333 0.666667 0.00000000 80 t-inv F
0.325000 0.325000 0.650000 0.00000000 81 t-inv F
0.316667 0.316667 0.633333 0.00000000 82 t-inv F
0.308333 0.308333 0.616667 0.00000000 83 t-inv F
0.300000 0.300000 0.600000 0.00000000 84 t-inv F
0.291667 0.291667 0.583333 0.00000000 85 t-inv F
0.283333 0.283333 0.566667 0.00000000 86 t-inv F
0.275000 0.275000 0.550000 0.00000000 87 t-inv F
0.266667 0.266667 0.533333 0.00000000 88 t-inv F
0.258333 0.258333 0.516667 0.00000000 89 t-inv F
0.250000 0.250000 0.500000 0.00000000 90 t-inv F
0.241667 0.241667 0.483333 0.00000000 91 t-inv F
0.233333 0.233333 0.466667 0.00000000 92 t-inv F
0.225000 0.225000 0.450000 0.00000000 93 t-inv F
0.216667 0.216667 0.433333 0.00000000 94 t-inv F
0.208333 0.208333 0.416667 0.00000000 95 t-inv F
0.200000 0.200000 0.400000 0.00000000 96 t-inv F
0.191667 0.191667 0.383333 0.00000000 97 t-inv F
0.183333 0.183333 0.366667 0.00000000 98 t-inv F
0.175000 0.175000 0.350000 0.00000000 99 t-inv F
0.166667 0.166667 0.333333 0.00000000 100 t-inv F
0.158333 0.158333 0.316667 0.00000000 101 t-inv F
0.150000 0.150000 0.300000 0.00000000 102 t-inv F
0.141667 0.141667 0.283333 0.00000000 103 t-inv F
0.133333 0.133333 0.266667 0.00000000 104 t-inv F
0.125000 0.125000 0.250000 0.00000000 105 t-inv F
0.116667 0.116667 0.233333 0.00000000 106 t-inv F
0.108333 0.108333 0.216667 0.00000000 107 t-inv F
0.100000 0.100000 0.200000 0.00000000 108 t-inv F
0.091667 0.091667 0.183333 0.00000000 109 t-inv F
0.083333 0.083333 0.166667 0.00000000 110 t-inv F
0.075000 0.075000 0.150000 0.00000000 111 t-inv F
0.066667 0.066667 0.133333 0.00000000 112 t-inv F
0.058333 0.058333 0.116667 0.00000000 113 t-inv F
0.050000 0.050000 0.100000 0.00000000 114 t-inv F
0.041667 0.041667 0.083333 0.00000000 115 t-inv F
0.033333 0.033333 0.066667 0.00000000 116 t-inv F
0.025000 0.025000 0.050000 0.00000000 117 t-inv F
0.016667 0.016667 0.033333 0.00000000 118 t-inv F
0.008333 0.008333 0.016667 0.00000000 119 t-inv F
0.000000 0.000000 0.000000 0.00000000 120 t-inv F
0.011905 0.011905 0.011905 0.00000000 121 t-inv F
0.023810 0.023810 0.023810 0.00000000 122 t-inv F
0.035714 0.035714 0.035714 0.00000000 123 t-inv F
0.047619 0.047619 0.047619 0.00000000 124 t-inv F
0.059524 0.059524 0.059524 0.00000000 125 t-inv F
0.071429 0.071429 0.071429 0.00000000 126 t-inv F
0.083333 0.083333 0.083333 0.00000000 127 t-inv F
0.095238 0.095238 0.095238 0.00000000 128 t-inv F
0.107143 0.107143 0.107143 0.00000000 129 t-inv F
0.119048 0.119048 0.119048 0.00000000 130 t-inv F
0.130952 0.130952 0.130952 0.00000000 131 t-inv F
0.142857 0.142857 0.142857 0.00000000 132 t-inv F
0.154762 0.154762 0.154762 0.00000000 133 t-inv F
0.166667 0.166667 0.166667 0.00000000 134 t-inv F
0.178571 0.178571 0.178571 0.00000000 135 t-inv F
0.190476 0.190476 0.190476 0.00000000 136 t-inv F
0.202381 0.202381 0.202381 0.00000000 137 t-inv F
0.214286 0.214286 0.214286 0.00000000 138 t-inv F
0.226190 0.226190 0.226190 0.00000000 139 t-inv F
0.238095 0.238095 0.238095 0.00000000 140 t-inv F
0.250000 0.250000 0.250000 0.00000000 141 t-inv F
0.261905 0.261905 0.261905 0.00000000 142 t-inv F
0.273810 0.273810 0.273810 0.00000000 143 t-inv F
0.285714 0.285714 0.285714 0.00000000 144 t-inv F
0.297619 0.297619 0.297619 0.00000000 145 t-inv F
0.309524 0.309524 0.309524 0.00000000 146 t-inv F
0.321429 0.321429 0.321429 0.00000000 147 t-inv F
0.333333 0.333333 0.333333 0.00000000 148 t-inv F
0.345238 0.345238 0.345238 0.00000000 149 t-inv F
0.357143 0.357143 0.357143 0.00000000 150 t-inv F
0.369048 0.369048 0.369048 0.00000000 151 t-inv F
0.380952 0.380952 0.380952 0.00000000 152 t-inv F
0.392857 0.392857 0.392857 0.00000000 153 t-inv F
0.404762 0.404762 0.404762 0.00000000 154 t-inv F
0.416667 0.416667 0.416667 0.00000000 155 t-inv F
0.428571 0.428571 0.428571 0.00000000 156 t-inv F
0.440476 0.440476 0.440476 0.00000000 157 t-inv F
0.452381 0.452381 0.452381 0.00000000 158 t-inv F
0.464286 0.464286 0.464286 0.00000000 159 t-inv F
0.476190 0.476190 0.476190 0.00000000 160 t-inv F
0.488095 0.488095 0.488095 0.00000000 161 t-inv F
0.500000 0.500000 0.500000 0.00000000 162 t-inv F
0.000000 0.166667 0.000000 0.00462963 2 t-inv F
0.000000 0.000000 0.166667 0.00462963 2 t-inv F
-0.166667 -0.166667 -0.166667 0.00462963 2 t-inv F
0.000000 0.333333 0.000000 0.00462963 3 t-inv F
0.000000 0.000000 0.333333 0.00462963 3 t-inv F
-0.333333 -0.333333 -0.333333 0.00462963 3 t-inv F
0.000000 0.500000 0.000000 0.00462963 4 t-inv F
0.000000 0.000000 0.500000 0.00462963 4 t-inv F
-0.500000 -0.500000 -0.500000 0.00462963 4 t-inv F
0.000000 0.166667 0.166667 0.00462963 5 t-inv F
0.166667 0.000000 0.166667 0.00462963 5 t-inv F
-0.166667 -0.166667 0.000000 0.00462963 5 t-inv F
-0.166667 0.000000 -0.166667 0.00462963 5 t-inv F
0.000000 -0.166667 -0.166667 0.00462963 5 t-inv F
0.000000 0.333333 0.166667 0.00462963 6 t-inv F
0.166667 0.000000 0.333333 0.00462963 6 t-inv F
-0.166667 -0.166667 0.166667 0.00462963 6 t-inv F
-0.333333 -0.166667 -0.333333 0.00462963 6 t-inv F
0.166667 0.333333 0.000000 0.00462963 6 t-inv F
0.166667 -0.166667 -0.166667 0.00462963 6 t-inv F
-0.333333 -0.333333 -0.166667 0.00462963 6 t-inv F
0.000000 0.166667 0.333333 0.00462963 6 t-inv F
-0.166667 0.166667 -0.166667 0.00462963 6 t-inv F
-0.166667 -0.333333 -0.333333 0.00462963 6 t-inv F
0.333333 0.000000 0.166667 0.00462963 6 t-inv F
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--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 162 k-points in BZ NKDIM = 362 number of bands NBANDS= 16
number of dos NEDOS = 301 number of ions NIONS = 2
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 27000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 24927
dimension x,y,z NGX = 30 NGY = 30 NGZ = 30
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 60
support grid NGXF= 60 NGYF= 60 NGZF= 60
ions per type = 1 1
NGX,Y,Z is equivalent to a cutoff of 12.48, 12.48, 12.48 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.95, 24.95, 24.95 a.u.
I would recommend the setting:
dimension x,y,z NGX = 29 NGY = 29 NGZ = 29
SYSTEM = Name
POSCAR = GaAs (Madelung Handbook, RT)
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 7.29 7.29 7.29*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 490.7 eV augmentation charge cutoff
NELM = 60; NELMIN= 5; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.5E-02 stopping-criterion for IOM
NSW = 1 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 11 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= -0.365E-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 = 69.72 74.92
Ionic Valenz
ZVAL = 13.00 5.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00
NELECT = 18.0000 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 = 0.01 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 58 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.16E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 22.59 152.43
Fermi-wavevector in a.u.,A,eV,Ry = 1.204649 2.276457 19.744497 1.451180
Thomas-Fermi vector in A = 2.340368
Write flags
LWAVE = T write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F 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 = PE GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=fast Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2070 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2070 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
preconditioned conjugated gradient
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 7
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.01
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 45.18
direct lattice vectors reciprocal lattice vectors
2.826800000 2.826800000 0.000000000 0.176878449 0.176878449 0.176878449
2.826800000 0.000000000 -2.826800000 0.176878449 -0.176878449 -0.176878449
0.000000000 2.826800000 -2.826800000 -0.176878449 0.176878449 -0.176878449
length of vectors
3.997698898 3.997698898 3.997698898 0.306362461 0.306362461 0.306362461
k-points in units of 2pi/SCALE and weight: Automatically generated mesh: SCF 16, 0.
0.00000000 0.00000000 0.00000000 0.005
0.16666667 0.16666667 0.16666667 0.037
0.33333333 0.33333333 0.33333333 0.037
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0.00000000 0.02857142 0.00000000 0.000
0.00000000 0.05714286 0.00000000 0.000
0.00000000 0.08571428 0.00000000 0.000
0.00000000 0.11428572 0.00000000 0.000
0.00000000 0.14285714 0.00000000 0.000
0.00000000 0.17142858 0.00000000 0.000
0.00000000 0.19999998 0.00000000 0.000
0.00000000 0.22857142 0.00000000 0.000
0.00000000 0.25714288 0.00000000 0.000
0.00000000 0.28571430 0.00000000 0.000
0.00000000 0.31428570 0.00000000 0.000
0.00000000 0.34285716 0.00000000 0.000
0.00000000 0.37142854 0.00000000 0.000
0.00000000 0.39999998 0.00000000 0.000
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position of ions in fractional coordinates (direct lattice)
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position of ions in cartesian coordinates (Angst):
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1.41340000 1.41340000 -1.41340000
--------------------------------------------------------------------------------------------------------
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k-point 97 : 0.1917 0.1917 0.3833 plane waves: 1151
k-point 98 : 0.1833 0.1833 0.3667 plane waves: 1151
k-point 99 : 0.1750 0.1750 0.3500 plane waves: 1147
k-point ** : 0.1667 0.1667 0.3333 plane waves: 1147
k-point ** : 0.1583 0.1583 0.3167 plane waves: 1143
k-point ** : 0.1500 0.1500 0.3000 plane waves: 1145
k-point ** : 0.1417 0.1417 0.2833 plane waves: 1153
k-point ** : 0.1333 0.1333 0.2667 plane waves: 1153
k-point ** : 0.1250 0.1250 0.2500 plane waves: 1159
k-point ** : 0.1167 0.1167 0.2333 plane waves: 1159
k-point ** : 0.1083 0.1083 0.2167 plane waves: 1159
k-point ** : 0.1000 0.1000 0.2000 plane waves: 1159
k-point ** : 0.0917 0.0917 0.1833 plane waves: 1159
k-point ** : 0.0833 0.0833 0.1667 plane waves: 1163
k-point ** : 0.0750 0.0750 0.1500 plane waves: 1163
k-point ** : 0.0667 0.0667 0.1333 plane waves: 1169
k-point ** : 0.0583 0.0583 0.1167 plane waves: 1169
k-point ** : 0.0500 0.0500 0.1000 plane waves: 1173
k-point ** : 0.0417 0.0417 0.0833 plane waves: 1163
k-point ** : 0.0333 0.0333 0.0667 plane waves: 1161
k-point ** : 0.0250 0.0250 0.0500 plane waves: 1157
k-point ** : 0.0167 0.0167 0.0333 plane waves: 1145
k-point ** : 0.0083 0.0083 0.0167 plane waves: 1139
k-point ** : 0.0000 0.0000 0.0000 plane waves: 1139
k-point ** : 0.0119 0.0119 0.0119 plane waves: 1139
k-point ** : 0.0238 0.0238 0.0238 plane waves: 1142
k-point ** : 0.0357 0.0357 0.0357 plane waves: 1157
k-point ** : 0.0476 0.0476 0.0476 plane waves: 1157
k-point ** : 0.0595 0.0595 0.0595 plane waves: 1158
k-point ** : 0.0714 0.0714 0.0714 plane waves: 1155
k-point ** : 0.0833 0.0833 0.0833 plane waves: 1161
k-point ** : 0.0952 0.0952 0.0952 plane waves: 1155
k-point ** : 0.1071 0.1071 0.1071 plane waves: 1155
k-point ** : 0.1190 0.1190 0.1190 plane waves: 1155
k-point ** : 0.1310 0.1310 0.1310 plane waves: 1155
k-point ** : 0.1429 0.1429 0.1429 plane waves: 1161
k-point ** : 0.1548 0.1548 0.1548 plane waves: 1167
k-point ** : 0.1667 0.1667 0.1667 plane waves: 1167
k-point ** : 0.1786 0.1786 0.1786 plane waves: 1167
k-point ** : 0.1905 0.1905 0.1905 plane waves: 1167
k-point ** : 0.2024 0.2024 0.2024 plane waves: 1167
k-point ** : 0.2143 0.2143 0.2143 plane waves: 1164
k-point ** : 0.2262 0.2262 0.2262 plane waves: 1158
k-point ** : 0.2381 0.2381 0.2381 plane waves: 1152
k-point ** : 0.2500 0.2500 0.2500 plane waves: 1152
k-point ** : 0.2619 0.2619 0.2619 plane waves: 1146
k-point ** : 0.2738 0.2738 0.2738 plane waves: 1149
k-point ** : 0.2857 0.2857 0.2857 plane waves: 1155
k-point ** : 0.2976 0.2976 0.2976 plane waves: 1155
k-point ** : 0.3095 0.3095 0.3095 plane waves: 1152
k-point ** : 0.3214 0.3214 0.3214 plane waves: 1149
k-point ** : 0.3333 0.3333 0.3333 plane waves: 1149
k-point ** : 0.3452 0.3452 0.3452 plane waves: 1149
k-point ** : 0.3571 0.3571 0.3571 plane waves: 1149
k-point ** : 0.3690 0.3690 0.3690 plane waves: 1155
k-point ** : 0.3810 0.3810 0.3810 plane waves: 1149
k-point ** : 0.3929 0.3929 0.3929 plane waves: 1149
k-point ** : 0.4048 0.4048 0.4048 plane waves: 1149
k-point ** : 0.4167 0.4167 0.4167 plane waves: 1149
k-point ** : 0.4286 0.4286 0.4286 plane waves: 1155
k-point ** : 0.4405 0.4405 0.4405 plane waves: 1155
k-point ** : 0.4524 0.4524 0.4524 plane waves: 1161
k-point ** : 0.4643 0.4643 0.4643 plane waves: 1164
k-point ** : 0.4762 0.4762 0.4762 plane waves: 1158
k-point ** : 0.4881 0.4881 0.4881 plane waves: 1158
k-point ** : 0.5000 0.5000 0.5000 plane waves: 1158
maximum and minimum number of plane-waves per node : 206 175
maximum number of plane-waves: 1173
maximum index in each direction:
IXMAX= 7 IYMAX= 7 IZMAX= 7
IXMIN= -7 IYMIN= -7 IZMIN= -8
NGX is ok and might be reduce to 30
NGY is ok and might be reduce to 30
WARNING: aliasing errors must be expected set NGZ to 32 to avoid them
aliasing errors are usually negligible using standard VASP settings
and one can safely disregard these warnings
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)
FFT grid for exact exchange (Hartree Fock)
NGX = 18; NGY = 18; NGZ = 18
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.392 (default was 1.031)
energy cutoff for augmentation 2000.0
for species 2 augmentation radius 1.434 (default was 1.062)
energy cutoff for augmentation 2000.0
real space projection operators:
total allocation : 609.18 KBytes
max/ min on nodes : 105.47 97.85
Maximum index for augmentation-charges in exchange 279
SETUP_FOCK is finished
total amount of memory used by VASP on root node 51846. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 11765. kBytes
fftplans : 555. kBytes
grid : 801. kBytes
one-center: 15. kBytes
HF : 64. kBytes
nonlr-proj: 186. kBytes
wavefun : 8460. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 15
(NGX = 60 NGY = 60 NGZ = 60)
gives a total of 3375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 18.0000000 magnetization
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1370 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.498
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD executed in parallel
FEWALD: cpu time 0.0040: real time 0.0033
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0240: real time 0.0225
SETDIJ: cpu time 0.2400: real time 0.2396
TRIAL : cpu time 0.2560: real time 0.2602
CORREC: cpu time 0.0000: real time 0.0010
--------------------------------------------
LOOP: cpu time 0.5200: real time 0.5284
eigenvalue-minimisations : 6592
total energy-change (2. order) : 0.7784881E+03 (-0.3478315E+04)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -725.79254029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.44814936
PAW double counting = 1758.35752223 -2059.93601497
entropy T*S EENTRO = -0.00039260
eigenvalues EBANDS = 671.87787777
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = 778.48812916 eV
energy without entropy = 778.48852176 energy(sigma->0) = 778.48832546
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 0.2440: real time 0.2477
CORREC: cpu time 0.0040: real time 0.0009
--------------------------------------------
LOOP: cpu time 0.2520: real time 0.2571
eigenvalue-minimisations : 6472
total energy-change (2. order) :-0.6581961E+03 (-0.6103873E+03)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -725.79254029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.44814936
PAW double counting = 1758.35752223 -2059.93601497
entropy T*S EENTRO = -0.00028567
eigenvalues EBANDS = 13.68168372
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = 120.29204203 eV
energy without entropy = 120.29232771 energy(sigma->0) = 120.29218487
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 0.2680: real time 0.2692
CORREC: cpu time 0.0000: real time 0.0004
--------------------------------------------
LOOP: cpu time 0.2680: real time 0.2762
eigenvalue-minimisations : 6584
total energy-change (2. order) :-0.8401449E+02 (-0.8007986E+02)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -725.79254029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.44814936
PAW double counting = 1758.35752223 -2059.93601497
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -70.33309318
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = 36.27755081 eV
energy without entropy = 36.27755081 energy(sigma->0) = 36.27755081
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 0.2520: real time 0.2531
CORREC: cpu time 0.0000: real time 0.0003
--------------------------------------------
LOOP: cpu time 0.2520: real time 0.2603
eigenvalue-minimisations : 6344
total energy-change (2. order) :-0.5015016E+01 (-0.4967718E+01)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -725.79254029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.44814936
PAW double counting = 1758.35752223 -2059.93601497
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -75.34810948
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = 31.26253451 eV
energy without entropy = 31.26253451 energy(sigma->0) = 31.26253451
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 0.2400: real time 0.2414
CORREC: cpu time 0.0000: real time 0.0003
CHARGE: cpu time 0.0040: real time 0.0054
--------------------------------------------
LOOP: cpu time 0.2480: real time 0.2540
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.7675717E-01 (-0.7673816E-01)
number of electron 17.9999995 magnetization
augmentation part 7.6384124 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -725.79254029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.44814936
PAW double counting = 1758.35752223 -2059.93601497
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -75.42486665
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = 31.18577733 eV
energy without entropy = 31.18577733 energy(sigma->0) = 31.18577733
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0240: real time 0.0219
SETDIJ: cpu time 0.2360: real time 0.2384
TRIAL : cpu time 45.4548: real time 45.4837
CORREC: cpu time 45.6309: real time 45.6583
CHARGE: cpu time 0.0040: real time 0.0050
--------------------------------------------
LOOP: cpu time 91.3497: real time 91.4145
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4063317E+02 (-0.2945864E+00)
number of electron 17.9999995 magnetization
augmentation part 7.7294872 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -705.41937817
-exchange EXHF = 40.98811293
-V(xc)+E(xc) XCENC = 23.16853491
PAW double counting = 2062.02680113 -2356.91910455
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -183.82588756
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.44739365 eV
energy without entropy = -9.44739365 energy(sigma->0) = -9.44739365
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0200: real time 0.0220
SETDIJ: cpu time 0.0000: real time 0.0009
TRIAL : cpu time 45.4628: real time 45.4892
CORREC: cpu time 45.5468: real time 45.5780
CHARGE: cpu time 0.0080: real time 0.0049
--------------------------------------------
LOOP: cpu time 91.0417: real time 91.4167
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2915033E+00 (-0.6095962E-01)
number of electron 17.9999995 magnetization
augmentation part 7.7276612 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -718.63711845
-exchange EXHF = 41.24392964
-V(xc)+E(xc) XCENC = 23.53820805
PAW double counting = 2079.49563122 -2384.40929515
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -161.50377989
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.73889692 eV
energy without entropy = -9.73889692 energy(sigma->0) = -9.73889692
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0200: real time 0.0220
SETDIJ: cpu time 0.2400: real time 0.2386
TRIAL : cpu time 45.4508: real time 45.4890
CORREC: cpu time 45.5988: real time 45.6259
CHARGE: cpu time 0.0040: real time 0.0053
--------------------------------------------
LOOP: cpu time 91.3137: real time 91.3884
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6164154E-01 (-0.3295842E-01)
number of electron 17.9999995 magnetization
augmentation part 7.7169768 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -720.91177214
-exchange EXHF = 41.32331781
-V(xc)+E(xc) XCENC = 23.57645795
PAW double counting = 2100.25889826 -2406.01450726
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -158.56646074
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.80053846 eV
energy without entropy = -9.80053846 energy(sigma->0) = -9.80053846
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0240: real time 0.0220
SETDIJ: cpu time 0.0440: real time 0.0449
TRIAL : cpu time 45.4588: real time 45.4881
CORREC: cpu time 45.6068: real time 45.6329
CHARGE: cpu time 0.0040: real time 0.0052
--------------------------------------------
LOOP: cpu time 91.1377: real time 91.3941
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3307465E-01 (-0.8650750E-02)
number of electron 17.9999995 magnetization
augmentation part 7.7260671 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.07678374
-exchange EXHF = 41.36268215
-V(xc)+E(xc) XCENC = 23.62372157
PAW double counting = 2104.70978031 -2409.80697263
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -157.17956844
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.83361312 eV
energy without entropy = -9.83361312 energy(sigma->0) = -9.83361312
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0240: real time 0.0220
SETDIJ: cpu time 0.2360: real time 0.2379
TRIAL : cpu time 45.4588: real time 45.4871
CORREC: cpu time 45.6989: real time 45.7293
CHARGE: cpu time 0.0040: real time 0.0049
--------------------------------------------
LOOP: cpu time 91.4217: real time 91.4889
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8682944E-02 (-0.2581178E-02)
number of electron 17.9999995 magnetization
augmentation part 7.7274806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.84860182
-exchange EXHF = 41.39205473
-V(xc)+E(xc) XCENC = 23.65092630
PAW double counting = 2104.40232360 -2410.19706602
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -155.77546051
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84229606 eV
energy without entropy = -9.84229606 energy(sigma->0) = -9.84229606
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0200: real time 0.0220
SETDIJ: cpu time 0.2400: real time 0.2381
TRIAL : cpu time 45.4188: real time 45.5265
CORREC: cpu time 45.6549: real time 45.6861
CHARGE: cpu time 0.0040: real time 0.0052
--------------------------------------------
LOOP: cpu time 91.3417: real time 91.4858
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2580834E-02 (-0.5421233E-03)
number of electron 17.9999995 magnetization
augmentation part 7.7279153 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.40259546
-exchange EXHF = 41.39577431
-V(xc)+E(xc) XCENC = 23.64222348
PAW double counting = 2103.99640982 -2409.75393165
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -156.25628506
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84487689 eV
energy without entropy = -9.84487689 energy(sigma->0) = -9.84487689
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0200: real time 0.0220
SETDIJ: cpu time 0.2400: real time 0.2378
TRIAL : cpu time 45.4588: real time 45.4906
CORREC: cpu time 45.6109: real time 45.6382
CHARGE: cpu time 0.0040: real time 0.0049
--------------------------------------------
LOOP: cpu time 91.3377: real time 91.4010
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5425330E-03 (-0.1812434E-03)
number of electron 17.9999995 magnetization
augmentation part 7.7290373 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.43498478
-exchange EXHF = 41.39898173
-V(xc)+E(xc) XCENC = 23.64466287
PAW double counting = 2104.02162150 -2409.72829533
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -156.28093308
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84541943 eV
energy without entropy = -9.84541943 energy(sigma->0) = -9.84541943
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0240: real time 0.0220
SETDIJ: cpu time 0.2400: real time 0.2384
TRIAL : cpu time 45.4508: real time 45.4826
CORREC: cpu time 45.6189: real time 45.6490
CHARGE: cpu time 0.0040: real time 0.0048
--------------------------------------------
LOOP: cpu time 91.3377: real time 91.4048
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1811526E-03 (-0.7202724E-04)
number of electron 17.9999995 magnetization
augmentation part 7.7292468 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.54156697
-exchange EXHF = 41.40379087
-V(xc)+E(xc) XCENC = 23.64842407
PAW double counting = 2104.81592764 -2410.58244599
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -156.12325786
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84560058 eV
energy without entropy = -9.84560058 energy(sigma->0) = -9.84560058
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0200: real time 0.0220
SETDIJ: cpu time 0.2400: real time 0.2379
TRIAL : cpu time 45.5028: real time 45.5329
CORREC: cpu time 45.5948: real time 45.6259
CHARGE: cpu time 0.0040: real time 0.0048
--------------------------------------------
LOOP: cpu time 91.3657: real time 91.4306
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7200368E-04 (-0.2940370E-04)
number of electron 17.9999995 magnetization
augmentation part 7.7292192 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.52130218
-exchange EXHF = 41.40575055
-V(xc)+E(xc) XCENC = 23.64822341
PAW double counting = 2105.52646805 -2411.28036022
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -156.15797985
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84567258 eV
energy without entropy = -9.84567258 energy(sigma->0) = -9.84567258
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0200: real time 0.0220
SETDIJ: cpu time 0.2400: real time 0.2376
TRIAL : cpu time 45.5148: real time 53.0667
CORREC: cpu time 45.6589: real time 45.6882
CHARGE: cpu time 0.0080: real time 0.0056
--------------------------------------------
LOOP: cpu time 91.4457: real time 99.0288
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2938067E-04 (-0.1245260E-04)
number of electron 17.9999995 magnetization
augmentation part 7.7293969 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.50508198
-exchange EXHF = 41.40644449
-V(xc)+E(xc) XCENC = 23.64801591
PAW double counting = 2105.87939319 -2411.60988955
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -156.19811169
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84570196 eV
energy without entropy = -9.84570196 energy(sigma->0) = -9.84570196
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0240: real time 0.0220
SETDIJ: cpu time 0.2360: real time 0.2382
TRIAL : cpu time 45.4708: real time 45.5005
CORREC: cpu time 45.5868: real time 45.6138
CHARGE: cpu time 0.0040: real time 0.0048
--------------------------------------------
LOOP: cpu time 91.3217: real time 91.3861
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1245787E-04 (-0.4569610E-05)
number of electron 17.9999995 magnetization
augmentation part 7.7294847 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.52763584
-exchange EXHF = 41.40713467
-V(xc)+E(xc) XCENC = 23.64881585
PAW double counting = 2106.05896570 -2411.79521852
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -156.17130394
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84571442 eV
energy without entropy = -9.84571442 energy(sigma->0) = -9.84571442
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0240: real time 0.0220
SETDIJ: cpu time 0.2360: real time 0.2378
TRIAL : cpu time 45.4988: real time 46.0541
CORREC: cpu time 45.6589: real time 45.6903
CHARGE: cpu time 0.0080: real time 0.0049
--------------------------------------------
LOOP: cpu time 91.4257: real time 92.0173
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4573809E-05 (-0.1719440E-05)
number of electron 17.9999995 magnetization
augmentation part 7.7294507 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.53324650
-exchange EXHF = 41.40738544
-V(xc)+E(xc) XCENC = 23.64901758
PAW double counting = 2106.16568725 -2411.90496167
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -156.16312876
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84571900 eV
energy without entropy = -9.84571900 energy(sigma->0) = -9.84571900
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 0.0200: real time 0.0220
SETDIJ: cpu time 0.0040: real time 0.0009
TRIAL : cpu time 45.4348: real time 45.4656
CORREC: cpu time 45.6909: real time 45.7213
CHARGE: cpu time 0.0080: real time 0.0049
--------------------------------------------
LOOP: cpu time 91.1577: real time 92.1831
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1718583E-05 (-0.5668676E-06)
number of electron 17.9999995 magnetization
augmentation part 7.7294491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.52529566
-exchange EXHF = 41.40734454
-V(xc)+E(xc) XCENC = 23.64877535
PAW double counting = 2106.20711943 -2411.94145874
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -156.17573330
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84572071 eV
energy without entropy = -9.84572071 energy(sigma->0) = -9.84572071
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 0.0200: real time 0.0220
SETDIJ: cpu time 0.2240: real time 0.2209
TRIAL : cpu time 45.3988: real time 45.4276
CORREC: cpu time 45.7069: real time 45.7371
CHARGE: cpu time 0.0040: real time 0.0054
--------------------------------------------
LOOP: cpu time 91.3537: real time 91.4453
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5674783E-06 (-0.2259670E-06)
number of electron 17.9999995 magnetization
augmentation part 7.7294555 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -723.52657580
-exchange EXHF = 41.40737132
-V(xc)+E(xc) XCENC = 23.64879754
PAW double counting = 2106.20428605 -2411.93842766
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -156.17470041
atomic energy EATOM = 2315.74433272
---------------------------------------------------
free energy TOTEN = -9.84572128 eV
energy without entropy = -9.84572128 energy(sigma->0) = -9.84572128
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.7130
the core state eigenenergies are
1- 1s -59.4188 2s -59.7100 2p -59.7100 3s -59.7100 3p -59.7100
2- 1s -46.6041 2s -46.9473 2p -46.9473 3s -46.9473 3p -46.9473
3d -46.9473
E-fermi : 3.6484 XC(G=0): -7.9652 alpha+bet : -9.7375
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -13.8645 2.00000
2 -13.8645 2.00000
3 -13.8645 2.00000
4 -13.7843 2.00000
5 -13.7843 2.00000
6 -10.4575 2.00000
7 3.5085 2.00000
8 3.5085 2.00000
9 3.5085 2.00000
10 4.9229 0.00000
11 8.0457 0.00000
12 8.0457 0.00000
13 8.0457 0.00000
14 12.0841 0.00000
15 14.6021 0.00000
16 14.6067 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -13.8784 2.00000
2 -13.8591 2.00000
3 -13.8591 2.00000
4 -13.7845 2.00000
5 -13.7845 2.00000
6 -10.1132 2.00000
7 0.7206 2.00000
8 3.1076 2.00000
9 3.1076 2.00000
10 5.9644 0.00000
11 8.6273 0.00000
12 8.6273 0.00000
13 9.0519 0.00000
14 13.4610 0.00000
15 13.4621 0.00000
16 13.4836 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -13.9049 2.00000
2 -13.8499 2.00000
3 -13.8499 2.00000
4 -13.7833 2.00000
5 -13.7833 2.00000
6 -9.2136 2.00000
7 -2.2824 2.00000
8 2.5154 2.00000
9 2.5154 2.00000
10 5.5058 0.00000
11 9.0493 0.00000
12 9.0493 0.00000
13 11.7775 0.00000
14 13.2440 0.00000
15 14.1567 0.00000
16 14.1568 0.00000
k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -13.9176 2.00000
2 -13.8463 2.00000
3 -13.8463 2.00000
4 -13.7817 2.00000
5 -13.7817 2.00000
6 -8.5376 2.00000
7 -3.6982 2.00000
8 2.2786 2.00000
9 2.2786 2.00000
10 5.2714 0.00000
11 8.9650 0.00000
12 8.9650 0.00000
13 12.1591 0.00000
14 15.0927 0.00000
15 16.5457 0.00000
16 16.5487 0.00000
k-point 5 : 0.1667 0.1667 0.0000
band No. band energies occupation
1 -13.8882 2.00000
2 -13.8538 2.00000
3 -13.8538 2.00000
4 -13.7888 2.00000
5 -13.7815 2.00000
6 -9.9971 2.00000
7 0.7652 2.00000
8 2.4340 2.00000
9 2.4340 2.00000
10 6.7958 0.00000
11 7.4472 0.00000
12 9.6892 0.00000
13 9.6893 0.00000
14 11.8201 0.00000
15 14.2527 0.00000
16 15.0755 0.00000
k-point 6 : 0.3333 0.1667 0.0000
band No. band energies occupation
1 -13.9094 2.00000
2 -13.8457 2.00000
3 -13.8437 2.00000
4 -13.7914 2.00000
5 -13.7796 2.00000
6 -9.2665 2.00000
7 -1.5449 2.00000
8 1.5581 2.00000
9 1.8240 2.00000
10 6.7487 0.00000
11 8.1769 0.00000
12 9.9759 0.00000
13 10.5296 0.00000
14 13.3926 0.00000
15 15.3357 0.00000
16 15.4686 0.00000
k-point 7 : 0.5000 0.1667 0.0000
band No. band energies occupation
1 -13.9222 2.00000
2 -13.8425 2.00000
3 -13.8392 2.00000
4 -13.7881 2.00000
5 -13.7803 2.00000
6 -8.3918 2.00000
7 -3.4077 2.00000
8 0.7180 2.00000
9 1.7425 2.00000
10 6.5954 0.00000
11 8.8120 0.00000
12 10.1870 0.00000
13 11.5229 0.00000
14 14.3919 0.00000
15 16.2225 0.00000
16 16.5493 0.00000
k-point 8 : -0.3333 0.1667 0.0000
band No. band energies occupation
1 -13.9167 2.00000
2 -13.8438 2.00000
3 -13.8430 2.00000
4 -13.7849 2.00000
5 -13.7837 2.00000
6 -8.6404 2.00000
7 -2.9380 2.00000
8 0.4918 2.00000
9 2.2184 2.00000
10 6.7870 0.00000
11 9.0492 0.00000
12 9.7257 0.00000
13 11.6665 0.00000
14 13.5033 0.00000
15 14.6081 0.00000
16 16.3793 0.00000
k-point 9 : -0.1667 0.1667 0.0000
band No. band energies occupation
1 -13.8968 2.00000
2 -13.8530 2.00000
3 -13.8497 2.00000
4 -13.7870 2.00000
5 -13.7827 2.00000
6 -9.5737 2.00000
7 -0.8460 2.00000
8 1.2915 2.00000
9 2.9460 2.00000
10 6.9708 0.00000
11 8.7933 0.00000
12 8.9691 0.00000
13 10.0597 0.00000
14 12.3750 0.00000
15 14.4405 0.00000
16 15.2720 0.00000
k-point 10 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -13.9292 2.00000
2 -13.8317 2.00000
3 -13.8317 2.00000
4 -13.8000 2.00000
5 -13.7760 2.00000
6 -8.7588 2.00000
7 -2.2256 2.00000
8 1.1038 2.00000
9 1.1038 2.00000
10 5.7298 0.00000
11 6.8839 0.00000
12 12.6503 0.00000
13 12.6503 0.00000
14 13.2570 0.00000
15 16.4610 0.00000
16 17.8321 0.00000
k-point 11 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -13.9379 2.00000
2 -13.8291 2.00000
3 -13.8261 2.00000
4 -13.8000 2.00000
5 -13.7762 2.00000
6 -7.9988 2.00000
7 -3.4082 2.00000
8 -0.0199 2.00000
9 0.9333 2.00000
10 6.0219 0.00000
11 7.6103 0.00000
12 12.2223 0.00000
13 12.9239 0.00000
14 15.3845 0.00000
15 16.9229 0.00000
16 17.6996 0.00000
k-point 12 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -13.9303 2.00000
2 -13.8363 2.00000
3 -13.8309 2.00000
4 -13.7919 2.00000
5 -13.7816 2.00000
6 -7.9300 2.00000
7 -3.4589 2.00000
8 -0.7863 2.00000
9 1.3972 2.00000
10 6.4608 0.00000
11 10.3866 0.00000
12 11.7380 0.00000
13 12.0875 0.00000
14 12.2159 0.00000
15 14.1137 0.00000
16 19.0131 0.00000
k-point 13 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -13.9476 2.00000
2 -13.8204 2.00000
3 -13.8204 2.00000
4 -13.8062 2.00000
5 -13.7733 2.00000
6 -7.7165 2.00000
7 -3.8730 2.00000
8 0.6044 2.00000
9 0.6044 2.00000
10 5.5775 0.00000
11 5.8391 0.00000
12 15.0173 0.00000
13 15.0176 0.00000
14 15.7556 0.00000
15 17.9585 0.00000
16 17.9897 0.00000
k-point 14 : 0.5000 0.3333 0.1667
band No. band energies occupation
1 -13.9247 2.00000
2 -13.8397 2.00000
3 -13.8335 2.00000
4 -13.7935 2.00000
5 -13.7793 2.00000
6 -8.4841 2.00000
7 -2.7301 2.00000
8 0.0572 2.00000
9 1.3144 2.00000
10 7.7278 0.00000
11 8.2521 0.00000
12 9.3929 0.00000
13 12.4381 0.00000
14 13.9453 0.00000
15 15.7938 0.00000
16 17.9142 0.00000
k-point 15 : -0.3333 0.3333 0.1667
band No. band energies occupation
1 -13.9300 2.00000
2 -13.8391 2.00000
3 -13.8288 2.00000
4 -13.7918 2.00000
5 -13.7814 2.00000
6 -7.9289 2.00000
7 -3.5036 2.00000
8 -0.4352 2.00000
9 0.8688 2.00000
10 7.9655 0.00000
11 8.6442 0.00000
12 10.7165 0.00000
13 11.9164 0.00000
14 13.1588 0.00000
15 16.8428 0.00000
16 17.5347 0.00000
k-point 16 : -0.3333 0.5000 0.1667
band No. band energies occupation
1 -13.9383 2.00000
2 -13.8322 2.00000
3 -13.8227 2.00000
4 -13.7982 2.00000
5 -13.7782 2.00000
6 -7.6710 2.00000
7 -3.7106 2.00000
8 -0.1130 2.00000
9 0.0634 2.00000
10 7.4927 0.00000
11 7.7772 0.00000
12 11.6559 0.00000
13 11.9405 0.00000
14 15.8376 0.00000
15 16.9658 0.00000
16 18.0686 0.00000
k-point 17 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -13.8645 2.00000
2 -13.8645 2.00000
3 -13.8645 2.00000
4 -13.7843 2.00000
5 -13.7843 2.00000
6 -10.4575 2.00000
7 3.5085 2.00000
8 3.5085 2.00000
9 3.5085 2.00000
10 4.9229 0.00000
11 8.0457 0.00000
12 8.0457 0.00000
13 8.0457 0.00000
14 12.0841 0.00000
15 14.6017 0.00000
16 14.6024 0.00000
k-point 18 : 0.0143 0.0000 0.0143
band No. band energies occupation
1 -13.8647 2.00000
2 -13.8644 2.00000
3 -13.8644 2.00000
4 -13.7843 2.00000
5 -13.7842 2.00000
6 -10.4540 2.00000
7 3.4970 2.00000
8 3.4970 2.00000
9 3.4484 2.00000
10 4.9824 0.00000
11 8.0324 0.00000
12 8.0615 0.00000
13 8.0615 0.00000
14 12.1050 0.00000
15 14.5276 0.00000
16 14.6052 0.00000
k-point 19 : 0.0286 0.0000 0.0286
band No. band energies occupation
1 -13.8653 2.00000
2 -13.8642 2.00000
3 -13.8642 2.00000
4 -13.7844 2.00000
5 -13.7842 2.00000
6 -10.4437 2.00000
7 3.2948 2.00000
8 3.4634 2.00000
9 3.4634 2.00000
10 5.1340 0.00000
11 7.9932 0.00000
12 8.1078 0.00000
13 8.1078 0.00000
14 12.1668 0.00000
15 14.3376 0.00000
16 14.6162 0.00000
k-point 20 : 0.0429 0.0000 0.0429
band No. band energies occupation
1 -13.8663 2.00000
2 -13.8638 2.00000
3 -13.8638 2.00000
4 -13.7846 2.00000
5 -13.7841 2.00000
6 -10.4264 2.00000
7 3.0836 2.00000
8 3.4089 2.00000
9 3.4089 2.00000
10 5.3413 0.00000
11 7.9307 0.00000
12 8.1835 0.00000
13 8.1835 0.00000
14 12.2666 0.00000
15 14.0816 0.00000
16 14.6332 0.00000
k-point 21 : 0.0571 0.0000 0.0571
band No. band energies occupation
1 -13.8677 2.00000
2 -13.8632 2.00000
3 -13.8632 2.00000
4 -13.7848 2.00000
5 -13.7839 2.00000
6 -10.4024 2.00000
7 2.8421 2.00000
8 3.3358 2.00000
9 3.3358 2.00000
10 5.5760 0.00000
11 7.8488 0.00000
12 8.2863 0.00000
13 8.2863 0.00000
14 12.4002 0.00000
15 13.7940 0.00000
16 14.6585 0.00000
k-point 22 : 0.0714 0.0000 0.0714
band No. band energies occupation
1 -13.8694 2.00000
2 -13.8624 2.00000
3 -13.8624 2.00000
4 -13.7851 2.00000
5 -13.7837 2.00000
6 -10.3714 2.00000
7 2.5845 2.00000
8 3.2467 2.00000
9 3.2467 2.00000
10 5.8225 0.00000
11 7.7518 0.00000
12 8.4134 0.00000
13 8.4134 0.00000
14 12.5610 0.00000
15 13.5011 0.00000
16 14.6890 0.00000
k-point 23 : 0.0857 0.0000 0.0857
band No. band energies occupation
1 -13.8715 2.00000
2 -13.8615 2.00000
3 -13.8615 2.00000
4 -13.7854 2.00000
5 -13.7835 2.00000
6 -10.3338 2.00000
7 2.3180 2.00000
8 3.1445 2.00000
9 3.1445 2.00000
10 6.0713 0.00000
11 7.6445 0.00000
12 8.5620 0.00000
13 8.5621 0.00000
14 12.7328 0.00000
15 13.2245 0.00000
16 14.7273 0.00000
k-point 24 : 0.1000 0.0000 0.1000
band No. band energies occupation
1 -13.8739 2.00000
2 -13.8605 2.00000
3 -13.8605 2.00000
4 -13.7859 2.00000
5 -13.7832 2.00000
6 -10.2895 2.00000
7 2.0466 2.00000
8 3.0318 2.00000
9 3.0318 2.00000
10 6.3146 0.00000
11 7.5321 0.00000
12 8.7294 0.00000
13 8.7294 0.00000
14 12.7887 0.00000
15 13.0959 0.00000
16 14.7727 0.00000
k-point 25 : 0.1143 0.0000 0.1143
band No. band energies occupation
1 -13.8766 2.00000
2 -13.8593 2.00000
3 -13.8593 2.00000
4 -13.7864 2.00000
5 -13.7829 2.00000
6 -10.2386 2.00000
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9 2.9111 2.00000
10 6.5429 0.00000
11 7.4223 0.00000
12 8.9129 0.00000
13 8.9129 0.00000
14 12.5793 0.00000
15 13.2682 0.00000
16 14.8249 0.00000
k-point 26 : 0.1286 0.0000 0.1286
band No. band energies occupation
1 -13.8795 2.00000
2 -13.8579 2.00000
3 -13.8579 2.00000
4 -13.7869 2.00000
5 -13.7826 2.00000
6 -10.1811 2.00000
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9 2.7848 2.00000
10 6.7380 0.00000
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13 9.1102 0.00000
14 12.3376 0.00000
15 13.5112 0.00000
16 14.8841 0.00000
k-point 27 : 0.1429 0.0000 0.1429
band No. band energies occupation
1 -13.8826 2.00000
2 -13.8565 2.00000
3 -13.8565 2.00000
4 -13.7876 2.00000
5 -13.7822 2.00000
6 -10.1173 2.00000
7 1.2224 2.00000
8 2.6547 2.00000
9 2.6547 2.00000
10 6.8547 0.00000
11 7.2994 0.00000
12 9.3193 0.00000
13 9.3193 0.00000
14 12.1153 0.00000
15 13.7772 0.00000
16 14.9503 0.00000
k-point 28 : 0.1571 0.0000 0.1571
band No. band energies occupation
1 -13.8859 2.00000
2 -13.8549 2.00000
3 -13.8549 2.00000
4 -13.7883 2.00000
5 -13.7818 2.00000
6 -10.0472 2.00000
7 0.9477 2.00000
8 2.5225 2.00000
9 2.5225 2.00000
10 6.8467 0.00000
11 7.3699 0.00000
12 9.5384 0.00000
13 9.5384 0.00000
14 11.9249 0.00000
15 14.0584 0.00000
16 15.0231 0.00000
k-point 29 : 0.1714 0.0000 0.1714
band No. band energies occupation
1 -13.8894 2.00000
2 -13.8532 2.00000
3 -13.8532 2.00000
4 -13.7890 2.00000
5 -13.7814 2.00000
6 -9.9711 2.00000
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10 6.7641 0.00000
11 7.4867 0.00000
12 9.7660 0.00000
13 9.7660 0.00000
14 11.7751 0.00000
15 14.3516 0.00000
16 15.1030 0.00000
k-point 30 : 0.1857 0.0000 0.1857
band No. band energies occupation
1 -13.8930 2.00000
2 -13.8515 2.00000
3 -13.8515 2.00000
4 -13.7899 2.00000
5 -13.7809 2.00000
6 -9.8889 2.00000
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8 2.2574 2.00000
9 2.2574 2.00000
10 6.6585 0.00000
11 7.5925 0.00000
12 10.0008 0.00000
13 10.0008 0.00000
14 11.6736 0.00000
15 14.6546 0.00000
16 15.1895 0.00000
k-point 31 : 0.2000 0.0000 0.2000
band No. band energies occupation
1 -13.8966 2.00000
2 -13.8497 2.00000
3 -13.8497 2.00000
4 -13.7907 2.00000
5 -13.7805 2.00000
6 -9.8010 2.00000
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8 2.1268 2.00000
9 2.1268 2.00000
10 6.5474 0.00000
11 7.6650 0.00000
12 10.2417 0.00000
13 10.2417 0.00000
14 11.6264 0.00000
15 14.9653 0.00000
16 15.2827 0.00000
k-point 32 : 0.2143 0.0000 0.2143
band No. band energies occupation
1 -13.9003 2.00000
2 -13.8478 2.00000
3 -13.8478 2.00000
4 -13.7917 2.00000
5 -13.7800 2.00000
6 -9.7076 2.00000
7 -0.1359 2.00000
8 1.9986 2.00000
9 1.9986 2.00000
10 6.4369 0.00000
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12 10.4877 0.00000
13 10.4877 0.00000
14 11.6364 0.00000
15 15.2820 0.00000
16 15.3827 0.00000
k-point 33 : 0.2286 0.0000 0.2286
band No. band energies occupation
1 -13.9040 2.00000
2 -13.8458 2.00000
3 -13.8458 2.00000
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band No. band energies occupation
1 -13.9173 2.00000
2 -13.8464 2.00000
3 -13.8464 2.00000
4 -13.7818 2.00000
5 -13.7818 2.00000
6 -8.5561 2.00000
7 -3.6644 2.00000
8 2.2836 2.00000
9 2.2836 2.00000
10 5.2763 0.00000
11 8.9681 0.00000
12 8.9681 0.00000
13 12.1627 0.00000
14 14.9821 0.00000
15 16.3669 0.00000
16 16.3683 0.00000
k-point 161 : 0.4881 0.4881 0.4881
band No. band energies occupation
1 -13.9176 2.00000
2 -13.8463 2.00000
3 -13.8463 2.00000
4 -13.7817 2.00000
5 -13.7817 2.00000
6 -8.5423 2.00000
7 -3.6897 2.00000
8 2.2798 2.00000
9 2.2798 2.00000
10 5.2726 0.00000
11 8.9657 0.00000
12 8.9657 0.00000
13 12.1600 0.00000
14 15.0651 0.00000
15 16.4969 0.00000
16 16.5050 0.00000
k-point 162 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -13.9176 2.00000
2 -13.8463 2.00000
3 -13.8463 2.00000
4 -13.7817 2.00000
5 -13.7817 2.00000
6 -8.5376 2.00000
7 -3.6982 2.00000
8 2.2786 2.00000
9 2.2786 2.00000
10 5.2714 0.00000
11 8.9650 0.00000
12 8.9650 0.00000
13 12.1591 0.00000
14 15.0936 0.00000
15 16.5453 0.00000
16 16.5589 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
-11.427 -0.000 -0.000 -0.000 0.000 0.297 0.000 0.000
-0.000 -11.427 -0.000 0.000 0.000 0.000 0.297 0.000
-0.000 -0.000 -11.424 -0.000 0.000 0.000 0.000 0.296
-0.000 0.000 -0.000 -11.427 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 -0.000 -11.424 -0.000 -0.000 -0.000
0.297 0.000 0.000 0.000 -0.000 4.977 -0.000 -0.000
0.000 0.297 0.000 -0.000 -0.000 -0.000 4.977 -0.000
0.000 0.000 0.296 0.000 -0.000 -0.000 -0.000 4.978
0.000 -0.000 0.000 0.297 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.296 -0.000 0.000 0.000
0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.002 -0.000 0.000 -0.000 0.000
-0.002 -0.000 -0.000 -0.000 -0.000 0.001 0.000 0.000
-0.000 -0.002 -0.000 0.000 0.000 0.000 0.001 0.000
0.000 -0.000 0.000 0.010 0.000 -0.000 0.000 -0.000
0.010 0.000 0.000 0.000 0.000 -0.007 -0.000 -0.000
0.000 0.010 0.000 -0.000 -0.000 -0.000 -0.007 -0.000
total augmentation occupancy for first ion, spin component: 1
1.994 0.000 0.000 0.000 -0.000 0.002 0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.023 -0.000 -0.000
0.000 1.994 -0.000 0.000 0.000 0.000 0.002 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.023 0.000
-0.000 0.000 1.991 0.000 0.000 0.000 0.000 -0.009 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 1.994 0.000 -0.000 0.000 0.000 0.002 -0.000 -0.000 -0.000 -0.023 -0.000 0.000 -0.002
-0.000 -0.000 0.000 0.000 1.991 -0.000 0.000 0.000 0.000 -0.009 0.000 0.000 0.000 0.000 0.000 0.000
0.002 -0.000 0.000 0.000 0.000 0.046 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.164 0.000 0.000
0.000 0.002 -0.000 -0.000 0.000 0.000 0.046 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.164 0.000
0.000 0.000 -0.009 0.000 0.000 0.000 0.000 0.012 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 0.000 0.002 0.000 0.000 -0.000 0.000 0.046 -0.000 -0.000 -0.000 -0.164 0.000 0.000 -0.003
-0.000 0.000 0.000 -0.000 -0.009 0.000 0.000 -0.000 -0.000 0.012 -0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 1.411 0.042 0.000 -0.000 0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.042 0.002 0.000 0.000 0.000 0.000
-0.000 -0.000 0.000 -0.023 -0.000 0.000 -0.000 0.000 -0.164 0.000 0.000 -0.000 0.945 0.000 0.000 0.019
-0.023 -0.000 -0.000 -0.000 -0.000 -0.164 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.945 -0.000 -0.000
-0.000 -0.023 -0.000 0.000 -0.000 0.000 -0.164 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.945 -0.000
-0.000 0.000 0.000 -0.002 0.000 -0.000 -0.000 -0.000 -0.003 0.000 0.000 0.000 0.019 0.000 0.000 0.000
-0.002 -0.000 0.000 -0.000 -0.000 -0.003 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.019 0.000 0.000
-0.000 -0.002 -0.000 0.000 0.000 0.000 -0.003 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.019 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
1 0.840 0.802 10.010 11.652
2 1.217 1.649 0.032 2.898
------------------------------------------------
tot 2.057 2.451 10.042 14.550
FORLOC: cpu time 0.0000: real time 0.0004
FORHF : cpu time 155.1897: real time 155.2887
FORNL : cpu time 0.0160: real time 0.0158
STRESS: cpu time 0.1800: real time 0.1823
FORCOR: cpu time 0.0240: real time 0.0226
OFIELD: cpu time 0.0000: real time 0.0001
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 60.29113 60.29113 60.29113
Ewald -421.83412 -421.83412 -421.83412 -0.00000 -0.00000 -0.00000
Hartree 241.17621 241.17621 241.17621 0.00000 -0.00000 -0.00000
E(xc) -74.01919 -74.01919 -74.01919 0.00001 -0.00001 -0.00001
Local -60.29740 -60.29740 -60.29740 0.00011 -0.00011 -0.00011
n-local 153.61069 157.37293 156.81845 -0.81181 -1.63134 -0.52023
augment 108.13454 108.13454 108.13454 -0.00010 0.00010 0.00010
Kinetic 106.75708 111.08708 111.90769 -1.59986 -3.94471 -1.30186
Fock NaN NaN NaN NaN NaN NaN
-------------------------------------------------------------------------------------
Total NaN NaN NaN NaN NaN NaN
in kB NaN NaN NaN NaN NaN NaN
external pressure = NaN kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 45.18
direct lattice vectors reciprocal lattice vectors
2.826800000 2.826800000 0.000000000 0.176878449 0.176878449 0.176878449
2.826800000 0.000000000 -2.826800000 0.176878449 -0.176878449 -0.176878449
0.000000000 2.826800000 -2.826800000 -0.176878449 0.176878449 -0.176878449
length of vectors
3.997698898 3.997698898 3.997698898 0.306362461 0.306362461 0.306362461
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
0.302E-06 0.321E-06 -.321E-06 -.206E-13 -.524E-14 0.156E-13 -.382E-16 -.416E-16 0.833E-16
-.256E-06 -.384E-06 0.384E-06 0.196E-13 0.339E-14 -.154E-13 -.156E-16 -.278E-16 0.278E-16
-----------------------------------------------------------------------------------------------
0.480E-06 0.365E-06 -.365E-06 -.109E-14 -.185E-14 0.200E-15 -.538E-16 -.694E-16 0.111E-15
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 NaN NaN NaN
1.41340 1.41340 -1.41340 NaN NaN NaN
-----------------------------------------------------------------------------------
total drift: NaN NaN NaN
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -9.84572128 eV
energy without entropy= -9.84572128 energy(sigma->0) = -9.84572128
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.2640: real time 0.2652
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
reached required accuracy - stopping structural energy minimisation
writing wavefunctions
LOOP+: cpu time 1436.6018: real time 1452.7205
4ORBIT: cpu time 0.0000: real time 0.0000
total charge
# of ion s p d tot
----------------------------------------
1 0.840 0.802 10.010 11.652
2 1.217 1.649 0.032 2.898
------------------------------------------------
tot 2.057 2.451 10.042 14.550
total amount of memory used by VASP on root node 52359. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 11765. kBytes
fftplans : 555. kBytes
grid : 801. kBytes
one-center: 15. kBytes
HF : 64. kBytes
nonlr-proj: 699. kBytes
wavefun : 8460. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1468.952
User time (sec): 1466.932
System time (sec): 2.020
Elapsed time (sec): 1486.423
Maximum memory used (kb): 150392.
Average memory used (kb): 0.
Minor page faults: 38189
Major page faults: 0
Voluntary context switches: 3881