paper/data/CdTe/HSE06/OUTCAR
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:01:35) complex
executed on CrayXC-Intel date 2016.05.09 11:25:05
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 Cd 06Sep2000
POTCAR: PAW_PBE Te 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 Cd 06Sep2000
VRHFIN =Cd : s2 d10
LEXCH = PE
EATOM = 1293.1815 eV, 95.0462 Ry
TITEL = PAW_PBE Cd 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 112.411; ZVAL = 12.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.980; RWIGS = 1.577 wigner-seitz radius (au A)
ENMAX = 274.336; ENMIN = 205.752 eV
RCLOC = 2.054 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 456.106
DEXC = 0.000
RMAX = 2.358 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.450 radius for radial grids
RDEPT = 1.955 core radius for aug-charge
Atomic configuration
12 entries
n l j E occ.
1 0 0.50 -26519.7817 2.0000
2 0 0.50 -3936.9612 2.0000
2 1 1.50 -3532.2230 6.0000
3 0 0.50 -733.7908 2.0000
3 1 1.50 -601.0792 6.0000
3 2 2.50 -393.5307 10.0000
4 0 0.50 -105.8977 2.0000
4 1 1.50 -66.9488 6.0000
4 2 2.50 -11.7331 10.0000
5 0 0.50 -5.6592 2.0000
5 1 0.50 -1.3606 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -11.7331479 23 2.300
2 -13.0937305 23 2.300
0 -5.6591502 23 2.300
0 -1.5561433 23 2.300
1 -2.7211652 23 2.300
1 8.3548275 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 Te 08Apr2002
VRHFIN =Te: s2p4
LEXCH = PE
EATOM = 223.2721 eV, 16.4100 Ry
TITEL = PAW_PBE Te 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 127.600; ZVAL = 6.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.900; RWIGS = 1.535 wigner-seitz radius (au A)
ENMAX = 174.982; ENMIN = 131.236 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 368.792
DEXC = 0.000
RMAX = 2.345 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.397 radius for radial grids
RDEPT = 2.174 core radius for aug-charge
Atomic configuration
13 entries
n l j E occ.
1 0 0.50 -31621.2075 2.0000
2 0 0.50 -4848.7941 2.0000
2 1 1.50 -4352.1960 6.0000
3 0 0.50 -964.9612 2.0000
3 1 1.50 -803.6179 6.0000
3 2 2.50 -559.8710 10.0000
4 0 0.50 -164.3522 2.0000
4 1 1.50 -114.3756 6.0000
4 2 2.50 -41.6483 10.0000
5 0 0.50 -15.1072 2.0000
5 1 0.50 -5.9526 4.0000
5 2 1.50 -5.4423 0.0000
4 3 2.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -15.1072389 23 2.300
0 -16.4678215 23 2.300
1 -5.9526306 23 2.300
1 -2.4873968 23 2.300
2 -5.4423304 23 2.300
3 -1.3605826 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= 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 Cd 06Sep2000 :
energy of atom 1 EATOM=-1293.1815
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
PAW_PBE Te 08Apr2002 :
energy of atom 2 EATOM= -223.2721
kinetic energy error for atom= 0.0007 (will be added to EATOM!!)
POSCAR: CdTe (ICSD, 295K, Rabadanov 2001)
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 2.81 2 2.81 2 2.81 2 2.81
2 0.250 0.250 0.250- 1 2.81 1 2.81 1 2.81 1 2.81
LATTYP: Found a face centered cubic cell.
ALAT = 6.4827000000
Lattice vectors:
A1 = ( 3.2413500000, 3.2413500000, 0.0000000000)
A2 = ( 3.2413500000, 0.0000000000, -3.2413500000)
A3 = ( 0.0000000000, 3.2413500000, -3.2413500000)
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 ste
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 1212 k-points in 1st BZ
the following 1212 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
0.002101 0.000000 0.002101 0.00000000 18 t-inv F
0.004202 0.000000 0.004202 0.00000000 19 t-inv F
0.006303 0.000000 0.006303 0.00000000 20 t-inv F
0.008403 0.000000 0.008403 0.00000000 21 t-inv F
0.010504 0.000000 0.010504 0.00000000 22 t-inv F
0.012605 0.000000 0.012605 0.00000000 23 t-inv F
0.014706 0.000000 0.014706 0.00000000 24 t-inv F
0.016807 0.000000 0.016807 0.00000000 25 t-inv F
0.018908 0.000000 0.018908 0.00000000 26 t-inv F
0.021008 0.000000 0.021008 0.00000000 27 t-inv F
0.023109 0.000000 0.023109 0.00000000 28 t-inv F
0.025210 0.000000 0.025210 0.00000000 29 t-inv F
0.027311 0.000000 0.027311 0.00000000 30 t-inv F
0.029412 0.000000 0.029412 0.00000000 31 t-inv F
0.031513 0.000000 0.031513 0.00000000 32 t-inv F
0.033613 0.000000 0.033613 0.00000000 33 t-inv F
0.035714 0.000000 0.035714 0.00000000 34 t-inv F
0.037815 0.000000 0.037815 0.00000000 35 t-inv F
0.039916 0.000000 0.039916 0.00000000 36 t-inv F
0.042017 0.000000 0.042017 0.00000000 37 t-inv F
0.044118 0.000000 0.044118 0.00000000 38 t-inv F
0.046218 0.000000 0.046218 0.00000000 39 t-inv F
0.048319 0.000000 0.048319 0.00000000 40 t-inv F
0.050420 0.000000 0.050420 0.00000000 41 t-inv F
0.052521 0.000000 0.052521 0.00000000 42 t-inv F
0.054622 0.000000 0.054622 0.00000000 43 t-inv F
0.056723 0.000000 0.056723 0.00000000 44 t-inv F
0.058824 0.000000 0.058824 0.00000000 45 t-inv F
0.060924 0.000000 0.060924 0.00000000 46 t-inv F
0.063025 0.000000 0.063025 0.00000000 47 t-inv F
0.065126 0.000000 0.065126 0.00000000 48 t-inv F
0.067227 0.000000 0.067227 0.00000000 49 t-inv F
0.069328 0.000000 0.069328 0.00000000 50 t-inv F
0.071429 0.000000 0.071429 0.00000000 51 t-inv F
0.073529 0.000000 0.073529 0.00000000 52 t-inv F
0.075630 0.000000 0.075630 0.00000000 53 t-inv F
0.077731 0.000000 0.077731 0.00000000 54 t-inv F
0.079832 0.000000 0.079832 0.00000000 55 t-inv F
0.081933 0.000000 0.081933 0.00000000 56 t-inv F
0.084034 0.000000 0.084034 0.00000000 57 t-inv F
0.086134 0.000000 0.086134 0.00000000 58 t-inv F
0.088235 0.000000 0.088235 0.00000000 59 t-inv F
0.090336 0.000000 0.090336 0.00000000 60 t-inv F
0.092437 0.000000 0.092437 0.00000000 61 t-inv F
0.094538 0.000000 0.094538 0.00000000 62 t-inv F
0.096639 0.000000 0.096639 0.00000000 63 t-inv F
0.098739 0.000000 0.098739 0.00000000 64 t-inv F
0.100840 0.000000 0.100840 0.00000000 65 t-inv F
0.102941 0.000000 0.102941 0.00000000 66 t-inv F
0.105042 0.000000 0.105042 0.00000000 67 t-inv F
0.107143 0.000000 0.107143 0.00000000 68 t-inv F
0.109244 0.000000 0.109244 0.00000000 69 t-inv F
0.111345 0.000000 0.111345 0.00000000 70 t-inv F
0.113445 0.000000 0.113445 0.00000000 71 t-inv F
0.115546 0.000000 0.115546 0.00000000 72 t-inv F
0.117647 0.000000 0.117647 0.00000000 73 t-inv F
0.119748 0.000000 0.119748 0.00000000 74 t-inv F
0.121849 0.000000 0.121849 0.00000000 75 t-inv F
0.123950 0.000000 0.123950 0.00000000 76 t-inv F
0.126050 0.000000 0.126050 0.00000000 77 t-inv F
0.128151 0.000000 0.128151 0.00000000 78 t-inv F
0.130252 0.000000 0.130252 0.00000000 79 t-inv F
0.132353 0.000000 0.132353 0.00000000 80 t-inv F
0.134454 0.000000 0.134454 0.00000000 81 t-inv F
0.136555 0.000000 0.136555 0.00000000 82 t-inv F
0.138655 0.000000 0.138655 0.00000000 83 t-inv F
0.140756 0.000000 0.140756 0.00000000 84 t-inv F
0.142857 0.000000 0.142857 0.00000000 85 t-inv F
0.144958 0.000000 0.144958 0.00000000 86 t-inv F
0.147059 0.000000 0.147059 0.00000000 87 t-inv F
0.149160 0.000000 0.149160 0.00000000 88 t-inv F
0.151260 0.000000 0.151260 0.00000000 89 t-inv F
0.153361 0.000000 0.153361 0.00000000 90 t-inv F
0.155462 0.000000 0.155462 0.00000000 91 t-inv F
0.157563 0.000000 0.157563 0.00000000 92 t-inv F
0.159664 0.000000 0.159664 0.00000000 93 t-inv F
0.161765 0.000000 0.161765 0.00000000 94 t-inv F
0.163866 0.000000 0.163866 0.00000000 95 t-inv F
0.165966 0.000000 0.165966 0.00000000 96 t-inv F
0.168067 0.000000 0.168067 0.00000000 97 t-inv F
0.170168 0.000000 0.170168 0.00000000 98 t-inv F
0.172269 0.000000 0.172269 0.00000000 99 t-inv F
0.174370 0.000000 0.174370 0.00000000 100 t-inv F
0.176471 0.000000 0.176471 0.00000000 101 t-inv F
0.178571 0.000000 0.178571 0.00000000 102 t-inv F
0.180672 0.000000 0.180672 0.00000000 103 t-inv F
0.182773 0.000000 0.182773 0.00000000 104 t-inv F
0.184874 0.000000 0.184874 0.00000000 105 t-inv F
0.186975 0.000000 0.186975 0.00000000 106 t-inv F
0.189076 0.000000 0.189076 0.00000000 107 t-inv F
0.191176 0.000000 0.191176 0.00000000 108 t-inv F
0.193277 0.000000 0.193277 0.00000000 109 t-inv F
0.195378 0.000000 0.195378 0.00000000 110 t-inv F
0.197479 0.000000 0.197479 0.00000000 111 t-inv F
0.199580 0.000000 0.199580 0.00000000 112 t-inv F
0.201681 0.000000 0.201681 0.00000000 113 t-inv F
0.203782 0.000000 0.203782 0.00000000 114 t-inv F
0.205882 0.000000 0.205882 0.00000000 115 t-inv F
0.207983 0.000000 0.207983 0.00000000 116 t-inv F
0.210084 0.000000 0.210084 0.00000000 117 t-inv F
0.212185 0.000000 0.212185 0.00000000 118 t-inv F
0.214286 0.000000 0.214286 0.00000000 119 t-inv F
0.216387 0.000000 0.216387 0.00000000 120 t-inv F
0.218487 0.000000 0.218487 0.00000000 121 t-inv F
0.220588 0.000000 0.220588 0.00000000 122 t-inv F
0.222689 0.000000 0.222689 0.00000000 123 t-inv F
0.224790 0.000000 0.224790 0.00000000 124 t-inv F
0.226891 0.000000 0.226891 0.00000000 125 t-inv F
0.228992 0.000000 0.228992 0.00000000 126 t-inv F
0.231092 0.000000 0.231092 0.00000000 127 t-inv F
0.233193 0.000000 0.233193 0.00000000 128 t-inv F
0.235294 0.000000 0.235294 0.00000000 129 t-inv F
0.237395 0.000000 0.237395 0.00000000 130 t-inv F
0.239496 0.000000 0.239496 0.00000000 131 t-inv F
0.241597 0.000000 0.241597 0.00000000 132 t-inv F
0.243697 0.000000 0.243697 0.00000000 133 t-inv F
0.245798 0.000000 0.245798 0.00000000 134 t-inv F
0.247899 0.000000 0.247899 0.00000000 135 t-inv F
0.250000 0.000000 0.250000 0.00000000 136 t-inv F
0.252101 0.000000 0.252101 0.00000000 137 t-inv F
0.254202 0.000000 0.254202 0.00000000 138 t-inv F
0.256303 0.000000 0.256303 0.00000000 139 t-inv F
0.258403 0.000000 0.258403 0.00000000 140 t-inv F
0.260504 0.000000 0.260504 0.00000000 141 t-inv F
0.262605 0.000000 0.262605 0.00000000 142 t-inv F
0.264706 0.000000 0.264706 0.00000000 143 t-inv F
0.266807 0.000000 0.266807 0.00000000 144 t-inv F
0.268908 0.000000 0.268908 0.00000000 145 t-inv F
0.271008 0.000000 0.271008 0.00000000 146 t-inv F
0.273109 0.000000 0.273109 0.00000000 147 t-inv F
0.275210 0.000000 0.275210 0.00000000 148 t-inv F
0.277311 0.000000 0.277311 0.00000000 149 t-inv F
0.279412 0.000000 0.279412 0.00000000 150 t-inv F
0.281513 0.000000 0.281513 0.00000000 151 t-inv F
0.283613 0.000000 0.283613 0.00000000 152 t-inv F
0.285714 0.000000 0.285714 0.00000000 153 t-inv F
0.287815 0.000000 0.287815 0.00000000 154 t-inv F
0.289916 0.000000 0.289916 0.00000000 155 t-inv F
0.292017 0.000000 0.292017 0.00000000 156 t-inv F
0.294118 0.000000 0.294118 0.00000000 157 t-inv F
0.296218 0.000000 0.296218 0.00000000 158 t-inv F
0.298319 0.000000 0.298319 0.00000000 159 t-inv F
0.300420 0.000000 0.300420 0.00000000 160 t-inv F
0.302521 0.000000 0.302521 0.00000000 161 t-inv F
0.304622 0.000000 0.304622 0.00000000 162 t-inv F
0.306723 0.000000 0.306723 0.00000000 163 t-inv F
0.308824 0.000000 0.308824 0.00000000 164 t-inv F
0.310924 0.000000 0.310924 0.00000000 165 t-inv F
0.313025 0.000000 0.313025 0.00000000 166 t-inv F
0.315126 0.000000 0.315126 0.00000000 167 t-inv F
0.317227 0.000000 0.317227 0.00000000 168 t-inv F
0.319328 0.000000 0.319328 0.00000000 169 t-inv F
0.321429 0.000000 0.321429 0.00000000 170 t-inv F
0.323529 0.000000 0.323529 0.00000000 171 t-inv F
0.325630 0.000000 0.325630 0.00000000 172 t-inv F
0.327731 0.000000 0.327731 0.00000000 173 t-inv F
0.329832 0.000000 0.329832 0.00000000 174 t-inv F
0.331933 0.000000 0.331933 0.00000000 175 t-inv F
0.334034 0.000000 0.334034 0.00000000 176 t-inv F
0.336134 0.000000 0.336134 0.00000000 177 t-inv F
0.338235 0.000000 0.338235 0.00000000 178 t-inv F
0.340336 0.000000 0.340336 0.00000000 179 t-inv F
0.342437 0.000000 0.342437 0.00000000 180 t-inv F
0.344538 0.000000 0.344538 0.00000000 181 t-inv F
0.346639 0.000000 0.346639 0.00000000 182 t-inv F
0.348739 0.000000 0.348739 0.00000000 183 t-inv F
0.350840 0.000000 0.350840 0.00000000 184 t-inv F
0.352941 0.000000 0.352941 0.00000000 185 t-inv F
0.355042 0.000000 0.355042 0.00000000 186 t-inv F
0.357143 0.000000 0.357143 0.00000000 187 t-inv F
0.359244 0.000000 0.359244 0.00000000 188 t-inv F
0.361345 0.000000 0.361345 0.00000000 189 t-inv F
0.363445 0.000000 0.363445 0.00000000 190 t-inv F
0.365546 0.000000 0.365546 0.00000000 191 t-inv F
0.367647 0.000000 0.367647 0.00000000 192 t-inv F
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0.333333 -0.166667 0.000000 0.00462963 8 t-inv T
0.000000 0.333333 -0.166667 0.00462963 8 t-inv T
-0.166667 0.000000 0.333333 0.00462963 8 t-inv T
0.166667 0.166667 0.500000 0.00462963 8 t-inv T
-0.333333 -0.500000 -0.333333 0.00462963 8 t-inv T
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0.500000 0.166667 0.166667 0.00462963 8 t-inv T
-0.333333 -0.333333 -0.500000 0.00462963 8 t-inv T
0.000000 -0.166667 0.333333 0.00462963 8 t-inv T
0.166667 0.500000 0.166667 0.00462963 8 t-inv T
-0.500000 -0.333333 -0.333333 0.00462963 8 t-inv T
0.333333 0.000000 -0.166667 0.00462963 8 t-inv T
-0.500000 -0.333333 0.000000 0.00462963 11 t-inv T
0.000000 -0.500000 -0.333333 0.00462963 11 t-inv T
-0.333333 0.000000 -0.500000 0.00462963 11 t-inv T
0.333333 0.333333 -0.166667 0.00462963 11 t-inv T
0.500000 0.166667 0.500000 0.00462963 11 t-inv T
-0.333333 -0.500000 0.000000 0.00462963 11 t-inv T
-0.166667 0.333333 0.333333 0.00462963 11 t-inv T
0.500000 0.500000 0.166667 0.00462963 11 t-inv T
0.000000 -0.333333 -0.500000 0.00462963 11 t-inv T
0.333333 -0.166667 0.333333 0.00462963 11 t-inv T
0.166667 0.500000 0.500000 0.00462963 11 t-inv T
-0.500000 0.000000 -0.333333 0.00462963 11 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1012 k-points in BZ NKDIM = 1212 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 = 46656
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 40037
dimension x,y,z NGX = 36 NGY = 36 NGZ = 36
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 72
support grid NGXF= 72 NGYF= 72 NGZF= 72
ions per type = 1 1
NGX,Y,Z is equivalent to a cutoff of 13.06, 13.06, 13.06 a.u.
NGXF,Y,Z is equivalent to a cutoff of 26.11, 26.11, 26.11 a.u.
I would recommend the setting:
dimension x,y,z NGX = 33 NGY = 33 NGZ = 33
SYSTEM = Name
POSCAR = CdTe (ICSD, 295K, Rabadanov 2001)
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. 8.36 8.36 8.36*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 456.1 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 = 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 = 1 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= -0.480E-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 = 112.41127.60
Ionic Valenz
ZVAL = 12.00 6.00
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 = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 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. = 34.05 229.81
Fermi-wavevector in a.u.,A,eV,Ry = 1.050581 1.985311 15.017042 1.103721
Thomas-Fermi vector in A = 2.185590
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 : 68.11
direct lattice vectors reciprocal lattice vectors
3.241350000 3.241350000 0.000000000 0.154256714 0.154256714 0.154256714
3.241350000 0.000000000 -3.241350000 0.154256714 -0.154256714 -0.154256714
0.000000000 3.241350000 -3.241350000 -0.154256714 0.154256714 -0.154256714
length of vectors
4.583961130 4.583961130 4.583961130 0.267180466 0.267180466 0.267180466
k-points in units of 2pi/SCALE and weight: Automatically generated mesh SCF: 16 ste
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position of ions in fractional coordinates (direct lattice)
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0.25000000 0.25000000 0.25000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
1.62067500 1.62067500 -1.62067500
--------------------------------------------------------------------------------------------------------
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k-point ** : 0.2509 0.2509 0.2509 plane waves: 1745
k-point ** : 0.2526 0.2526 0.2526 plane waves: 1745
k-point ** : 0.2543 0.2543 0.2543 plane waves: 1739
k-point ** : 0.2560 0.2560 0.2560 plane waves: 1739
k-point ** : 0.2577 0.2577 0.2577 plane waves: 1739
k-point ** : 0.2595 0.2595 0.2595 plane waves: 1739
k-point ** : 0.2612 0.2612 0.2612 plane waves: 1739
k-point ** : 0.2629 0.2629 0.2629 plane waves: 1739
k-point ** : 0.2646 0.2646 0.2646 plane waves: 1739
k-point ** : 0.2663 0.2663 0.2663 plane waves: 1739
k-point ** : 0.2680 0.2680 0.2680 plane waves: 1736
k-point ** : 0.2698 0.2698 0.2698 plane waves: 1736
k-point ** : 0.2715 0.2715 0.2715 plane waves: 1736
k-point ** : 0.2732 0.2732 0.2732 plane waves: 1736
k-point ** : 0.2749 0.2749 0.2749 plane waves: 1736
k-point ** : 0.2766 0.2766 0.2766 plane waves: 1736
k-point ** : 0.2784 0.2784 0.2784 plane waves: 1736
k-point ** : 0.2801 0.2801 0.2801 plane waves: 1736
k-point ** : 0.2818 0.2818 0.2818 plane waves: 1736
k-point ** : 0.2835 0.2835 0.2835 plane waves: 1724
k-point ** : 0.2852 0.2852 0.2852 plane waves: 1724
k-point ** : 0.2869 0.2869 0.2869 plane waves: 1724
k-point ** : 0.2887 0.2887 0.2887 plane waves: 1724
k-point ** : 0.2904 0.2904 0.2904 plane waves: 1724
k-point ** : 0.2921 0.2921 0.2921 plane waves: 1724
k-point ** : 0.2938 0.2938 0.2938 plane waves: 1724
k-point ** : 0.2955 0.2955 0.2955 plane waves: 1724
k-point ** : 0.2973 0.2973 0.2973 plane waves: 1724
k-point ** : 0.2990 0.2990 0.2990 plane waves: 1724
k-point ** : 0.3007 0.3007 0.3007 plane waves: 1724
k-point ** : 0.3024 0.3024 0.3024 plane waves: 1724
k-point ** : 0.3041 0.3041 0.3041 plane waves: 1724
k-point ** : 0.3058 0.3058 0.3058 plane waves: 1724
k-point ** : 0.3076 0.3076 0.3076 plane waves: 1730
k-point ** : 0.3093 0.3093 0.3093 plane waves: 1730
k-point ** : 0.3110 0.3110 0.3110 plane waves: 1730
k-point ** : 0.3127 0.3127 0.3127 plane waves: 1730
k-point ** : 0.3144 0.3144 0.3144 plane waves: 1730
k-point ** : 0.3162 0.3162 0.3162 plane waves: 1736
k-point ** : 0.3179 0.3179 0.3179 plane waves: 1736
k-point ** : 0.3196 0.3196 0.3196 plane waves: 1736
k-point ** : 0.3213 0.3213 0.3213 plane waves: 1736
k-point ** : 0.3230 0.3230 0.3230 plane waves: 1730
k-point ** : 0.3247 0.3247 0.3247 plane waves: 1730
k-point ** : 0.3265 0.3265 0.3265 plane waves: 1730
k-point ** : 0.3282 0.3282 0.3282 plane waves: 1730
k-point ** : 0.3299 0.3299 0.3299 plane waves: 1730
k-point ** : 0.3316 0.3316 0.3316 plane waves: 1730
k-point ** : 0.3333 0.3333 0.3333 plane waves: 1730
k-point ** : 0.3351 0.3351 0.3351 plane waves: 1730
k-point ** : 0.3368 0.3368 0.3368 plane waves: 1730
k-point ** : 0.3385 0.3385 0.3385 plane waves: 1730
k-point ** : 0.3402 0.3402 0.3402 plane waves: 1730
k-point ** : 0.3419 0.3419 0.3419 plane waves: 1730
k-point ** : 0.3436 0.3436 0.3436 plane waves: 1730
k-point ** : 0.3454 0.3454 0.3454 plane waves: 1730
k-point ** : 0.3471 0.3471 0.3471 plane waves: 1730
k-point ** : 0.3488 0.3488 0.3488 plane waves: 1730
k-point ** : 0.3505 0.3505 0.3505 plane waves: 1730
k-point ** : 0.3522 0.3522 0.3522 plane waves: 1730
k-point ** : 0.3540 0.3540 0.3540 plane waves: 1727
k-point ** : 0.3557 0.3557 0.3557 plane waves: 1727
k-point ** : 0.3574 0.3574 0.3574 plane waves: 1727
k-point ** : 0.3591 0.3591 0.3591 plane waves: 1727
k-point ** : 0.3608 0.3608 0.3608 plane waves: 1727
k-point ** : 0.3625 0.3625 0.3625 plane waves: 1727
k-point ** : 0.3643 0.3643 0.3643 plane waves: 1727
k-point ** : 0.3660 0.3660 0.3660 plane waves: 1721
k-point ** : 0.3677 0.3677 0.3677 plane waves: 1721
k-point ** : 0.3694 0.3694 0.3694 plane waves: 1721
k-point ** : 0.3711 0.3711 0.3711 plane waves: 1721
k-point ** : 0.3729 0.3729 0.3729 plane waves: 1721
k-point ** : 0.3746 0.3746 0.3746 plane waves: 1727
k-point ** : 0.3763 0.3763 0.3763 plane waves: 1727
k-point ** : 0.3780 0.3780 0.3780 plane waves: 1727
k-point ** : 0.3797 0.3797 0.3797 plane waves: 1727
k-point ** : 0.3814 0.3814 0.3814 plane waves: 1727
k-point ** : 0.3832 0.3832 0.3832 plane waves: 1727
k-point ** : 0.3849 0.3849 0.3849 plane waves: 1727
k-point ** : 0.3866 0.3866 0.3866 plane waves: 1727
k-point ** : 0.3883 0.3883 0.3883 plane waves: 1727
k-point ** : 0.3900 0.3900 0.3900 plane waves: 1727
k-point ** : 0.3918 0.3918 0.3918 plane waves: 1727
k-point ** : 0.3935 0.3935 0.3935 plane waves: 1727
k-point ** : 0.3952 0.3952 0.3952 plane waves: 1727
k-point ** : 0.3969 0.3969 0.3969 plane waves: 1727
k-point ** : 0.3986 0.3986 0.3986 plane waves: 1727
k-point ** : 0.4003 0.4003 0.4003 plane waves: 1730
k-point ** : 0.4021 0.4021 0.4021 plane waves: 1721
k-point ** : 0.4038 0.4038 0.4038 plane waves: 1721
k-point ** : 0.4055 0.4055 0.4055 plane waves: 1721
k-point ** : 0.4072 0.4072 0.4072 plane waves: 1721
k-point ** : 0.4089 0.4089 0.4089 plane waves: 1721
k-point ** : 0.4107 0.4107 0.4107 plane waves: 1721
k-point ** : 0.4124 0.4124 0.4124 plane waves: 1721
k-point ** : 0.4141 0.4141 0.4141 plane waves: 1721
k-point ** : 0.4158 0.4158 0.4158 plane waves: 1721
k-point ** : 0.4175 0.4175 0.4175 plane waves: 1727
k-point ** : 0.4192 0.4192 0.4192 plane waves: 1727
k-point ** : 0.4210 0.4210 0.4210 plane waves: 1727
k-point ** : 0.4227 0.4227 0.4227 plane waves: 1727
k-point ** : 0.4244 0.4244 0.4244 plane waves: 1727
k-point ** : 0.4261 0.4261 0.4261 plane waves: 1724
k-point ** : 0.4278 0.4278 0.4278 plane waves: 1724
k-point ** : 0.4296 0.4296 0.4296 plane waves: 1724
k-point ** : 0.4313 0.4313 0.4313 plane waves: 1724
k-point ** : 0.4330 0.4330 0.4330 plane waves: 1724
k-point ** : 0.4347 0.4347 0.4347 plane waves: 1724
k-point ** : 0.4364 0.4364 0.4364 plane waves: 1724
k-point ** : 0.4381 0.4381 0.4381 plane waves: 1724
k-point ** : 0.4399 0.4399 0.4399 plane waves: 1724
k-point ** : 0.4416 0.4416 0.4416 plane waves: 1724
k-point ** : 0.4433 0.4433 0.4433 plane waves: 1724
k-point ** : 0.4450 0.4450 0.4450 plane waves: 1730
k-point ** : 0.4467 0.4467 0.4467 plane waves: 1730
k-point ** : 0.4485 0.4485 0.4485 plane waves: 1730
k-point ** : 0.4502 0.4502 0.4502 plane waves: 1718
k-point ** : 0.4519 0.4519 0.4519 plane waves: 1718
k-point ** : 0.4536 0.4536 0.4536 plane waves: 1718
k-point ** : 0.4553 0.4553 0.4553 plane waves: 1718
k-point ** : 0.4570 0.4570 0.4570 plane waves: 1718
k-point ** : 0.4588 0.4588 0.4588 plane waves: 1718
k-point ** : 0.4605 0.4605 0.4605 plane waves: 1718
k-point ** : 0.4622 0.4622 0.4622 plane waves: 1718
k-point ** : 0.4639 0.4639 0.4639 plane waves: 1718
k-point ** : 0.4656 0.4656 0.4656 plane waves: 1718
k-point ** : 0.4674 0.4674 0.4674 plane waves: 1718
k-point ** : 0.4691 0.4691 0.4691 plane waves: 1718
k-point ** : 0.4708 0.4708 0.4708 plane waves: 1718
k-point ** : 0.4725 0.4725 0.4725 plane waves: 1718
k-point ** : 0.4742 0.4742 0.4742 plane waves: 1718
k-point ** : 0.4759 0.4759 0.4759 plane waves: 1718
k-point ** : 0.4777 0.4777 0.4777 plane waves: 1718
k-point ** : 0.4794 0.4794 0.4794 plane waves: 1718
k-point ** : 0.4811 0.4811 0.4811 plane waves: 1718
k-point ** : 0.4828 0.4828 0.4828 plane waves: 1718
k-point ** : 0.4845 0.4845 0.4845 plane waves: 1718
k-point ** : 0.4863 0.4863 0.4863 plane waves: 1718
k-point ** : 0.4880 0.4880 0.4880 plane waves: 1718
k-point ** : 0.4897 0.4897 0.4897 plane waves: 1718
k-point ** : 0.4914 0.4914 0.4914 plane waves: 1718
k-point ** : 0.4931 0.4931 0.4931 plane waves: 1718
k-point ** : 0.4948 0.4948 0.4948 plane waves: 1718
k-point ** : 0.4966 0.4966 0.4966 plane waves: 1718
k-point ** : 0.4983 0.4983 0.4983 plane waves: 1718
k-point ** : 0.5000 0.5000 0.5000 plane waves: 1718
maximum and minimum number of plane-waves per node : 304 278
maximum number of plane-waves: 1775
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 8
IXMIN= -8 IYMIN= -8 IZMIN= -9
NGX is ok and might be reduce to 34
NGY is ok and might be reduce to 34
NGZ is ok and might be reduce to 36
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 = 20; NGY = 20; NGZ = 20
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.444 (default was 1.070)
energy cutoff for augmentation 2000.0
for species 2 augmentation radius 1.606 (default was 1.190)
energy cutoff for augmentation 2000.0
real space projection operators:
total allocation : 698.05 KBytes
max/ min on nodes : 150.20 97.27
Maximum index for augmentation-charges in exchange 420
SETUP_FOCK is finished
total amount of memory used by VASP on root node 201447. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 99105. kBytes
fftplans : 858. kBytes
grid : 1202. kBytes
one-center: 15. kBytes
HF : 64. kBytes
nonlr-proj: 255. kBytes
wavefun : 69948. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX = 17 NGY = 17 NGZ = 17
(NGX = 72 NGY = 72 NGZ = 72)
gives a total of 4913 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 1676 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.434
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 0.0022
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0328
SETDIJ: cpu time 0.1520: real time 0.1517
TRIAL : cpu time 1.9681: real time 1.9763
CORREC: cpu time 0.0040: real time 0.0031
--------------------------------------------
LOOP: cpu time 2.1841: real time 2.1934
eigenvalue-minimisations : 41264
total energy-change (2. order) : 0.6385061E+03 (-0.4341250E+04)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -510.12304479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -19.76180362
PAW double counting = 1401.07110985 -1338.68056378
entropy T*S EENTRO = -0.00009815
eigenvalues EBANDS = 586.36160699
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = 638.50605584 eV
energy without entropy = 638.50615399 energy(sigma->0) = 638.50610491
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
TRIAL : cpu time 1.9481: real time 1.9550
CORREC: cpu time 0.0040: real time 0.0031
--------------------------------------------
LOOP: cpu time 1.9561: real time 1.9619
eigenvalue-minimisations : 41744
total energy-change (2. order) :-0.5440286E+03 (-0.5042271E+03)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -510.12304479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -19.76180362
PAW double counting = 1401.07110985 -1338.68056378
entropy T*S EENTRO = -0.00057134
eigenvalues EBANDS = 42.33343930
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = 94.47741496 eV
energy without entropy = 94.47798630 energy(sigma->0) = 94.47770063
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
TRIAL : cpu time 1.9921: real time 1.9964
CORREC: cpu time 0.0000: real time 0.0013
--------------------------------------------
LOOP: cpu time 1.9961: real time 2.0010
eigenvalue-minimisations : 42384
total energy-change (2. order) :-0.6367658E+02 (-0.6052563E+02)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -510.12304479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -19.76180362
PAW double counting = 1401.07110985 -1338.68056378
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -21.34371454
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = 30.80083246 eV
energy without entropy = 30.80083246 energy(sigma->0) = 30.80083246
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
TRIAL : cpu time 1.8241: real time 1.8259
CORREC: cpu time 0.0000: real time 0.0015
--------------------------------------------
LOOP: cpu time 1.8241: real time 1.8309
eigenvalue-minimisations : 37056
total energy-change (2. order) :-0.2895420E+01 (-0.2889532E+01)
number of electron 18.0000000 magnetization
augmentation part 18.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -510.12304479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -19.76180362
PAW double counting = 1401.07110985 -1338.68056378
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -24.23913474
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = 27.90541226 eV
energy without entropy = 27.90541226 energy(sigma->0) = 27.90541226
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
TRIAL : cpu time 2.2481: real time 2.2518
CORREC: cpu time 0.0040: real time 0.0013
CHARGE: cpu time 0.0080: real time 0.0084
--------------------------------------------
LOOP: cpu time 2.2601: real time 2.2657
eigenvalue-minimisations : 50080
total energy-change (2. order) :-0.5239485E-01 (-0.5238738E-01)
number of electron 17.9999997 magnetization
augmentation part 4.3826788 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -510.12304479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -19.76180362
PAW double counting = 1401.07110985 -1338.68056378
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -24.29152959
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = 27.85301741 eV
energy without entropy = 27.85301741 energy(sigma->0) = 27.85301741
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0320
SETDIJ: cpu time 0.1400: real time 0.1415
TRIAL : cpu time 342.0654: real time 342.3027
CORREC: cpu time 342.7854: real time 343.0063
CHARGE: cpu time 0.0080: real time 0.0078
--------------------------------------------
LOOP: cpu time 685.0308: real time 685.4957
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3244455E+02 (-0.1215227E+01)
number of electron 17.9999996 magnetization
augmentation part 4.6326445 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -467.98286226
-exchange EXHF = 33.57054073
-V(xc)+E(xc) XCENC = -20.56015243
PAW double counting = 3613.44406496 -3549.15460629
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -133.54737051
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -4.59153646 eV
energy without entropy = -4.59153646 energy(sigma->0) = -4.59153646
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0321
SETDIJ: cpu time 0.1400: real time 0.1393
TRIAL : cpu time 344.0895: real time 344.3481
CORREC: cpu time 343.5215: real time 343.7448
CHARGE: cpu time 0.0080: real time 0.0080
--------------------------------------------
LOOP: cpu time 687.7910: real time 688.2800
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1206361E+01 (-0.1600336E+00)
number of electron 17.9999996 magnetization
augmentation part 4.6377962 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -499.72004952
-exchange EXHF = 34.31695161
-V(xc)+E(xc) XCENC = -19.80914213
PAW double counting = 3480.48607508 -3417.46926385
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -103.24131806
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -5.79789753 eV
energy without entropy = -5.79789753 energy(sigma->0) = -5.79789753
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0321
SETDIJ: cpu time 0.1360: real time 0.1376
TRIAL : cpu time 344.1455: real time 344.4908
CORREC: cpu time 343.6175: real time 343.8388
CHARGE: cpu time 0.0080: real time 0.0078
--------------------------------------------
LOOP: cpu time 687.9390: real time 688.5159
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1705197E+00 (-0.4404373E-01)
number of electron 17.9999996 magnetization
augmentation part 4.6270879 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -504.83210893
-exchange EXHF = 34.51377540
-V(xc)+E(xc) XCENC = -19.68419907
PAW double counting = 3392.94029847 -3329.76716708
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -98.77786535
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -5.96841722 eV
energy without entropy = -5.96841722 energy(sigma->0) = -5.96841722
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0321
SETDIJ: cpu time 0.1280: real time 0.1270
TRIAL : cpu time 344.3695: real time 344.6275
CORREC: cpu time 343.5415: real time 343.7649
CHARGE: cpu time 0.0080: real time 0.0083
--------------------------------------------
LOOP: cpu time 688.0790: real time 688.5794
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4471383E-01 (-0.1052554E-01)
number of electron 17.9999996 magnetization
augmentation part 4.6488265 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -504.24497750
-exchange EXHF = 34.53587212
-V(xc)+E(xc) XCENC = -19.69172679
PAW double counting = 3354.74230176 -3291.27537121
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -99.71807877
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -6.01313105 eV
energy without entropy = -6.01313105 energy(sigma->0) = -6.01313105
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0322
SETDIJ: cpu time 0.1400: real time 0.1419
TRIAL : cpu time 344.1455: real time 344.3756
CORREC: cpu time 343.6455: real time 343.8680
CHARGE: cpu time 0.0080: real time 0.0078
--------------------------------------------
LOOP: cpu time 687.9750: real time 688.4301
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1062224E-01 (-0.1992802E-02)
number of electron 17.9999996 magnetization
augmentation part 4.6447447 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -506.57815024
-exchange EXHF = 34.60197452
-V(xc)+E(xc) XCENC = -19.63023822
PAW double counting = 3335.64776949 -3272.26439522
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -97.43956297
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -6.02375329 eV
energy without entropy = -6.02375329 energy(sigma->0) = -6.02375329
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0322
SETDIJ: cpu time 0.1040: real time 0.1058
TRIAL : cpu time 344.2575: real time 344.5688
CORREC: cpu time 343.8775: real time 344.1010
CHARGE: cpu time 0.0080: real time 0.0083
--------------------------------------------
LOOP: cpu time 688.2830: real time 688.8567
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1993067E-02 (-0.3828060E-03)
number of electron 17.9999996 magnetization
augmentation part 4.6460907 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -506.11245105
-exchange EXHF = 34.59800891
-V(xc)+E(xc) XCENC = -19.63850944
PAW double counting = 3336.10194297 -3272.70368800
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -97.90989908
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -6.02574636 eV
energy without entropy = -6.02574636 energy(sigma->0) = -6.02574636
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0322
SETDIJ: cpu time 0.1400: real time 0.1404
TRIAL : cpu time 344.2175: real time 344.4400
CORREC: cpu time 343.7055: real time 343.9286
CHARGE: cpu time 0.0080: real time 0.0082
--------------------------------------------
LOOP: cpu time 688.1070: real time 688.5557
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3797349E-03 (-0.1012056E-03)
number of electron 17.9999996 magnetization
augmentation part 4.6465350 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -506.33952952
-exchange EXHF = 34.60801059
-V(xc)+E(xc) XCENC = -19.63097265
PAW double counting = 3339.11117966 -3275.71442236
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -97.69924116
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -6.02612609 eV
energy without entropy = -6.02612609 energy(sigma->0) = -6.02612609
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0321
SETDIJ: cpu time 0.1120: real time 0.1110
TRIAL : cpu time 344.2335: real time 344.4809
CORREC: cpu time 343.6295: real time 343.8511
CHARGE: cpu time 0.0080: real time 0.0081
--------------------------------------------
LOOP: cpu time 688.0150: real time 688.5187
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1004843E-03 (-0.2586676E-04)
number of electron 17.9999996 magnetization
augmentation part 4.6470192 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -506.36020445
-exchange EXHF = 34.61085203
-V(xc)+E(xc) XCENC = -19.62931815
PAW double counting = 3341.78842866 -3278.38356622
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -97.69126779
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -6.02622657 eV
energy without entropy = -6.02622657 energy(sigma->0) = -6.02622657
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0322
SETDIJ: cpu time 0.1120: real time 0.1102
TRIAL : cpu time 344.1095: real time 344.3624
CORREC: cpu time 343.7695: real time 343.9932
CHARGE: cpu time 0.0080: real time 0.0077
--------------------------------------------
LOOP: cpu time 688.0310: real time 688.5418
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2548144E-04 (-0.5708949E-05)
number of electron 17.9999996 magnetization
augmentation part 4.6472713 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -506.36053664
-exchange EXHF = 34.61185711
-V(xc)+E(xc) XCENC = -19.62873337
PAW double counting = 3343.20833504 -3279.79996214
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -97.69606140
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -6.02625206 eV
energy without entropy = -6.02625206 energy(sigma->0) = -6.02625206
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0321
SETDIJ: cpu time 0.1400: real time 0.1421
TRIAL : cpu time 344.1095: real time 344.3966
CORREC: cpu time 343.5215: real time 343.7486
CHARGE: cpu time 0.0080: real time 0.0078
--------------------------------------------
LOOP: cpu time 687.8150: real time 688.3316
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.5477275E-05 (-0.1412355E-05)
number of electron 17.9999996 magnetization
augmentation part 4.6472630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -506.37223747
-exchange EXHF = 34.61265191
-V(xc)+E(xc) XCENC = -19.62820726
PAW double counting = 3343.66135913 -3280.25272846
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -97.68594473
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -6.02625753 eV
energy without entropy = -6.02625753 energy(sigma->0) = -6.02625753
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0321
SETDIJ: cpu time 0.1320: real time 0.1339
TRIAL : cpu time 344.3575: real time 344.6058
CORREC: cpu time 343.4815: real time 343.7032
CHARGE: cpu time 0.0080: real time 0.0078
--------------------------------------------
LOOP: cpu time 688.0150: real time 688.4953
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1387520E-05 (-0.4180147E-06)
number of electron 17.9999996 magnetization
augmentation part 4.6473278 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -506.36438939
-exchange EXHF = 34.61263970
-V(xc)+E(xc) XCENC = -19.62829390
PAW double counting = 3343.65861054 -3280.24962473
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -97.69405048
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -6.02625892 eV
energy without entropy = -6.02625892 energy(sigma->0) = -6.02625892
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 0.0320: real time 0.0321
SETDIJ: cpu time 0.0680: real time 0.0658
TRIAL : cpu time 344.0975: real time 344.4899
CORREC: cpu time 343.6735: real time 343.8992
CHARGE: cpu time 0.0080: real time 0.0079
--------------------------------------------
LOOP: cpu time 687.8790: real time 688.5884
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3709044E-06 (-0.8500541E-07)
number of electron 17.9999996 magnetization
augmentation part 4.6473200 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 50.17222034
Ewald energy TEWEN = -1044.83138452
-Hartree energ DENC = -506.36787111
-exchange EXHF = 34.61269967
-V(xc)+E(xc) XCENC = -19.62818428
PAW double counting = 3343.48760152 -3280.07901292
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -97.69034151
atomic energy EATOM = 1514.29801353
---------------------------------------------------
free energy TOTEN = -6.02625929 eV
energy without entropy = -6.02625929 energy(sigma->0) = -6.02625929
exchange ACFDT corr. = -0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
average scaling for gradient 0.8972
the core state eigenenergies are
1- 1s -32.6551 2s -32.5024 2p -32.5024 3s -32.5024 3p -32.5024
3d -32.5024 4s -32.5024 4p -32.5024
2- 1s -87.5181 2s -87.7001 2p -87.7001 3s -87.7001 3p -87.7001
3d -87.7001 4s -87.7001 4p -87.7001 4d -87.7001
E-fermi : 1.8770 XC(G=0): -7.1635 alpha+bet : -7.4227
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -10.3103 2.00000
2 -7.7527 2.00000
3 -7.7527 2.00000
4 -7.7527 2.00000
5 -7.4891 2.00000
6 -7.4891 2.00000
7 1.8315 2.00000
8 1.8315 2.00000
9 1.8315 2.00000
10 3.3757 0.00000
11 7.3029 0.00000
12 7.3029 0.00000
13 7.3029 0.00000
14 10.3353 0.00000
15 12.1719 0.00000
16 12.1720 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -10.2075 2.00000
2 -7.7343 2.00000
3 -7.7343 2.00000
4 -7.6510 2.00000
5 -7.4903 2.00000
6 -7.4903 2.00000
7 0.0674 2.00000
8 1.5905 2.00000
9 1.5905 2.00000
10 4.4594 0.00000
11 7.4070 0.00000
12 7.6645 0.00000
13 7.6645 0.00000
14 11.2310 0.00000
15 11.2310 0.00000
16 11.3038 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -10.0112 2.00000
2 -7.7024 2.00000
3 -7.7024 2.00000
4 -7.4870 2.00000
5 -7.4870 2.00000
6 -7.3218 2.00000
7 -1.9821 2.00000
8 1.1817 2.00000
9 1.1817 2.00000
10 4.5613 0.00000
11 7.9428 0.00000
12 7.9428 0.00000
13 9.0325 0.00000
14 10.8530 0.00000
15 11.6943 0.00000
16 11.6943 0.00000
k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -9.9210 2.00000
2 -7.6896 2.00000
3 -7.6896 2.00000
4 -7.4817 2.00000
5 -7.4817 2.00000
6 -7.0440 2.00000
7 -2.9069 2.00000
8 1.0027 2.00000
9 1.0027 2.00000
10 4.4429 0.00000
11 7.8847 0.00000
12 7.8847 0.00000
13 9.8096 0.00000
14 11.5794 0.00000
15 13.2481 0.00000
16 13.2485 0.00000
k-point 5 : 0.1667 0.1667 0.0000
band No. band energies occupation
1 -10.1739 2.00000
2 -7.7158 2.00000
3 -7.7158 2.00000
4 -7.6464 2.00000
5 -7.4948 2.00000
6 -7.4819 2.00000
7 0.0856 2.00000
8 1.1916 2.00000
9 1.1916 2.00000
10 5.1186 0.00000
11 6.3375 0.00000
12 8.3123 0.00000
13 8.3123 0.00000
14 9.8596 0.00000
15 12.1513 0.00000
16 12.4291 0.00000
k-point 6 : 0.3333 0.1667 0.0000
band No. band energies occupation
1 -10.0117 2.00000
2 -7.6900 2.00000
3 -7.6800 2.00000
4 -7.5300 2.00000
5 -7.4767 2.00000
6 -7.3579 2.00000
7 -1.4692 2.00000
8 0.6569 2.00000
9 0.7515 2.00000
10 5.5330 0.00000
11 6.7048 0.00000
12 8.3994 0.00000
13 8.9047 0.00000
14 10.7159 0.00000
15 12.6122 0.00000
16 12.6320 0.00000
k-point 7 : 0.5000 0.1667 0.0000
band No. band energies occupation
1 -9.8932 2.00000
2 -7.6747 2.00000
3 -7.6644 2.00000
4 -7.5047 2.00000
5 -7.4786 2.00000
6 -7.0097 2.00000
7 -2.6685 2.00000
8 0.0968 2.00000
9 0.6604 2.00000
10 5.4306 0.00000
11 7.3694 0.00000
12 8.6889 0.00000
13 9.3565 0.00000
14 11.6744 0.00000
15 12.9244 0.00000
16 13.3306 0.00000
k-point 8 : -0.3333 0.1667 0.0000
band No. band energies occupation
1 -9.9218 2.00000
2 -7.6785 2.00000
3 -7.6760 2.00000
4 -7.4929 2.00000
5 -7.4913 2.00000
6 -7.1035 2.00000
7 -2.3780 2.00000
8 -0.0529 2.00000
9 0.9788 2.00000
10 5.5092 0.00000
11 7.6070 0.00000
12 8.3867 0.00000
13 9.1316 0.00000
14 11.2608 0.00000
15 12.0818 0.00000
16 13.2292 0.00000
k-point 9 : -0.1667 0.1667 0.0000
band No. band energies occupation
1 -10.0750 2.00000
2 -7.7136 2.00000
3 -7.6987 2.00000
4 -7.5127 2.00000
5 -7.4983 2.00000
6 -7.4461 2.00000
7 -1.0144 2.00000
8 0.5154 2.00000
9 1.4597 2.00000
10 5.3502 0.00000
11 7.3519 0.00000
12 7.9216 0.00000
13 8.2128 0.00000
14 10.4316 0.00000
15 11.8376 0.00000
16 12.7116 0.00000
k-point 10 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -9.9212 2.00000
2 -7.6364 2.00000
3 -7.6364 2.00000
4 -7.5683 2.00000
5 -7.4676 2.00000
6 -7.2089 2.00000
7 -1.8540 2.00000
8 0.2292 2.00000
9 0.2292 2.00000
10 5.3257 0.00000
11 5.7637 0.00000
12 10.1265 0.00000
13 10.4109 0.00000
14 10.4109 0.00000
15 13.1361 0.00000
16 15.0028 0.00000
k-point 11 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -9.8380 2.00000
2 -7.6310 2.00000
3 -7.6158 2.00000
4 -7.5512 2.00000
5 -7.4687 2.00000
6 -6.9204 2.00000
7 -2.5366 2.00000
8 -0.4738 2.00000
9 0.0840 2.00000
10 5.4080 0.00000
11 6.3594 0.00000
12 9.7930 0.00000
13 10.5900 0.00000
14 12.0828 0.00000
15 13.6237 0.00000
16 14.4484 0.00000
k-point 12 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -9.8390 2.00000
2 -7.6502 2.00000
3 -7.6344 2.00000
4 -7.5159 2.00000
5 -7.4849 2.00000
6 -6.8598 2.00000
7 -2.5612 2.00000
8 -0.9707 2.00000
9 0.4167 2.00000
10 5.6766 0.00000
11 7.9036 0.00000
12 9.6877 0.00000
13 9.7419 0.00000
14 10.3114 0.00000
15 11.8097 0.00000
16 15.1619 0.00000
k-point 13 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -9.8108 2.00000
2 -7.5935 2.00000
3 -7.5935 2.00000
4 -7.5842 2.00000
5 -7.4604 2.00000
6 -6.8595 2.00000
7 -2.7707 2.00000
8 -0.1681 2.00000
9 -0.1681 2.00000
10 5.1008 0.00000
11 5.2952 0.00000
12 11.8063 0.00000
13 12.2007 0.00000
14 12.2007 0.00000
15 13.7253 0.00000
16 14.4752 0.00000
k-point 14 : 0.5000 0.3333 0.1667
band No. band energies occupation
1 -9.8933 2.00000
2 -7.6586 2.00000
3 -7.6497 2.00000
4 -7.5273 2.00000
5 -7.4775 2.00000
6 -7.0700 2.00000
7 -2.1877 2.00000
8 -0.3769 2.00000
9 0.4316 2.00000
10 6.3270 0.00000
11 6.7531 0.00000
12 7.9576 0.00000
13 10.2868 0.00000
14 11.0230 0.00000
15 13.2134 0.00000
16 14.4647 0.00000
k-point 15 : -0.3333 0.3333 0.1667
band No. band energies occupation
1 -9.8390 2.00000
2 -7.6499 2.00000
3 -7.6358 2.00000
4 -7.5134 2.00000
5 -7.4863 2.00000
6 -6.8592 2.00000
7 -2.6055 2.00000
8 -0.7196 2.00000
9 0.1265 2.00000
10 6.4445 0.00000
11 7.2430 0.00000
12 8.5358 0.00000
13 10.0400 0.00000
14 10.8399 0.00000
15 13.3989 0.00000
16 14.1714 0.00000
k-point 16 : -0.3333 0.5000 0.1667
band No. band energies occupation
1 -9.8124 2.00000
2 -7.6238 2.00000
3 -7.6192 2.00000
4 -7.5362 2.00000
5 -7.4770 2.00000
6 -6.7989 2.00000
7 -2.6534 2.00000
8 -0.5524 2.00000
9 -0.4240 2.00000
10 6.3473 0.00000
11 6.4484 0.00000
12 9.4814 0.00000
13 9.7661 0.00000
14 12.6534 0.00000
15 14.0617 0.00000
16 14.3073 0.00000
k-point 17 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -10.3103 2.00000
2 -7.7527 2.00000
3 -7.7527 2.00000
4 -7.7527 2.00000
5 -7.4891 2.00000
6 -7.4891 2.00000
7 1.8315 2.00000
8 1.8315 2.00000
9 1.8315 2.00000
10 3.3757 0.00000
11 7.3029 0.00000
12 7.3029 0.00000
13 7.3029 0.00000
14 10.3353 0.00000
15 12.1719 0.00000
16 12.1723 0.00000
k-point 18 : 0.0021 0.0000 0.0021
band No. band energies occupation
1 -10.3103 2.00000
2 -7.7527 2.00000
3 -7.7527 2.00000
4 -7.7526 2.00000
5 -7.4891 2.00000
6 -7.4891 2.00000
7 1.8308 2.00000
8 1.8314 2.00000
9 1.8314 2.00000
10 3.3764 0.00000
11 7.3027 0.00000
12 7.3031 0.00000
13 7.3031 0.00000
14 10.3357 0.00000
15 12.1703 0.00000
16 12.1719 0.00000
k-point 19 : 0.0042 0.0000 0.0042
band No. band energies occupation
1 -10.3102 2.00000
2 -7.7526 2.00000
3 -7.7526 2.00000
4 -7.7526 2.00000
5 -7.4891 2.00000
6 -7.4891 2.00000
7 1.8289 2.00000
8 1.8310 2.00000
9 1.8310 2.00000
10 3.3784 0.00000
11 7.3019 0.00000
12 7.3037 0.00000
13 7.3037 0.00000
14 10.3368 0.00000
15 12.1654 0.00000
16 12.1724 0.00000
k-point 20 : 0.0063 0.0000 0.0063
band No. band energies occupation
1 -10.3101 2.00000
2 -7.7526 2.00000
3 -7.7526 2.00000
4 -7.7525 2.00000
5 -7.4891 2.00000
6 -7.4891 2.00000
7 1.8257 2.00000
8 1.8303 2.00000
9 1.8303 2.00000
10 3.3817 0.00000
11 7.3006 0.00000
12 7.3046 0.00000
13 7.3046 0.00000
14 10.3387 0.00000
15 12.1567 0.00000
16 12.1723 0.00000
k-point 21 : 0.0084 0.0000 0.0084
band No. band energies occupation
1 -10.3100 2.00000
2 -7.7526 2.00000
3 -7.7526 2.00000
4 -7.7524 2.00000
5 -7.4891 2.00000
6 -7.4891 2.00000
7 1.8212 2.00000
8 1.8294 2.00000
9 1.8294 2.00000
10 3.3863 0.00000
11 7.2988 0.00000
12 7.3059 0.00000
13 7.3059 0.00000
14 10.3414 0.00000
15 12.1454 0.00000
16 12.1728 0.00000
k-point 22 : 0.0105 0.0000 0.0105
band No. band energies occupation
1 -10.3097 2.00000
2 -7.7525 2.00000
3 -7.7525 2.00000
4 -7.7523 2.00000
5 -7.4891 2.00000
6 -7.4890 2.00000
7 1.8155 2.00000
8 1.8283 2.00000
9 1.8283 2.00000
10 3.3922 0.00000
11 7.2965 0.00000
12 7.3076 0.00000
13 7.3076 0.00000
14 10.3448 0.00000
15 12.1319 0.00000
16 12.1729 0.00000
k-point 23 : 0.0126 0.0000 0.0126
band No. band energies occupation
1 -10.3095 2.00000
2 -7.7524 2.00000
3 -7.7524 2.00000
4 -7.7521 2.00000
5 -7.4892 2.00000
6 -7.4890 2.00000
7 1.8086 2.00000
8 1.8269 2.00000
9 1.8269 2.00000
10 3.3993 0.00000
11 7.2936 0.00000
12 7.3097 0.00000
13 7.3097 0.00000
14 10.3490 0.00000
15 12.1158 0.00000
16 12.1735 0.00000
k-point 24 : 0.0147 0.0000 0.0147
band No. band energies occupation
1 -10.3092 2.00000
2 -7.7524 2.00000
3 -7.7524 2.00000
4 -7.7519 2.00000
5 -7.4892 2.00000
6 -7.4890 2.00000
7 1.8005 2.00000
8 1.8252 2.00000
9 1.8252 2.00000
10 3.4076 0.00000
11 7.2903 0.00000
12 7.3121 0.00000
13 7.3121 0.00000
14 10.3539 0.00000
15 12.0990 0.00000
16 12.1740 0.00000
k-point 25 : 0.0168 0.0000 0.0168
band No. band energies occupation
1 -10.3088 2.00000
2 -7.7523 2.00000
3 -7.7523 2.00000
4 -7.7516 2.00000
5 -7.4892 2.00000
6 -7.4890 2.00000
7 1.7912 2.00000
8 1.8233 2.00000
9 1.8233 2.00000
10 3.4171 0.00000
11 7.2865 0.00000
12 7.3149 0.00000
13 7.3149 0.00000
14 10.3596 0.00000
15 12.0780 0.00000
16 12.1746 0.00000
k-point 26 : 0.0189 0.0000 0.0189
band No. band energies occupation
1 -10.3084 2.00000
2 -7.7522 2.00000
3 -7.7522 2.00000
4 -7.7513 2.00000
5 -7.4893 2.00000
6 -7.4890 2.00000
7 1.7809 2.00000
8 1.8211 2.00000
9 1.8211 2.00000
10 3.4278 0.00000
11 7.2821 0.00000
12 7.3181 0.00000
13 7.3181 0.00000
14 10.3660 0.00000
15 12.0543 0.00000
16 12.1752 0.00000
k-point 27 : 0.0210 0.0000 0.0210
band No. band energies occupation
1 -10.3079 2.00000
2 -7.7520 2.00000
3 -7.7520 2.00000
4 -7.7510 2.00000
5 -7.4893 2.00000
6 -7.4890 2.00000
7 1.7695 2.00000
8 1.8187 2.00000
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--------------------------------------------------------------------------------------------------------
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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
1 0.442 0.313 9.574 10.329
2 1.309 2.230 0.020 3.558
------------------------------------------------
tot 1.751 2.542 9.594 13.887
FORLOC: cpu time 0.0000: real time 0.0006
FORHF : cpu time 1143.1194: real time 1143.8413
FORNL : cpu time 0.1120: real time 0.1118
STRESS: cpu time 1.3881: real time 1.3901
FORCOR: cpu time 0.0320: real time 0.0329
OFIELD: cpu time 0.0000: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 50.17222 50.17222 50.17222
Ewald -348.27726 -348.27726 -348.27726 0.00000 0.00000 0.00000
Hartree 168.78850 168.78850 168.78850 0.00000 -0.00000 -0.00000
E(xc) -66.47792 -66.47792 -66.47792 -0.00000 0.00000 0.00000
Local -16.90486 -16.90486 -16.90486 0.00001 -0.00001 -0.00001
n-local 62.85805 67.65808 66.83420 -1.73757 -2.78582 -1.16058
augment -0.14318 -0.14318 -0.14318 -0.00001 0.00001 0.00001
Kinetic 200.92929 204.03276 204.22515 -1.61380 -2.87090 -1.21955
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 : 68.11
direct lattice vectors reciprocal lattice vectors
3.241350000 3.241350000 0.000000000 0.154256714 0.154256714 0.154256714
3.241350000 0.000000000 -3.241350000 0.154256714 -0.154256714 -0.154256714
0.000000000 3.241350000 -3.241350000 -0.154256714 0.154256714 -0.154256714
length of vectors
4.583961130 4.583961130 4.583961130 0.267180466 0.267180466 0.267180466
FORCES acting on ions:
Electron-Ion Ewald-Force Non-Local-Force
-----------------------------------------------------------------------------------------------
-.125E-07 -.118E-07 0.118E-07 -.744E-14 -.454E-14 0.998E-14 -.781E-17 -.347E-16 0.347E-17
0.182E-06 0.188E-06 -.188E-06 0.759E-14 0.606E-14 -.102E-13 -.392E-16 -.139E-16 0.833E-16
-----------------------------------------------------------------------------------------------
-.889E-06 -.883E-06 0.883E-06 0.152E-15 0.152E-14 -.238E-15 -.471E-16 -.486E-16 0.867E-16
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 NaN NaN NaN
1.62068 1.62068 -1.62068 NaN NaN NaN
-----------------------------------------------------------------------------------
total drift: NaN NaN NaN
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -6.02625929 eV
energy without entropy= -6.02625929 energy(sigma->0) = -6.02625929
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.1840: real time 0.1818
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 9411.3442: real time 9419.4516
4ORBIT: cpu time 0.0000: real time 0.0000
total charge
# of ion s p d tot
----------------------------------------
1 0.442 0.313 9.574 10.329
2 1.309 2.230 0.020 3.558
------------------------------------------------
tot 1.751 2.542 9.594 13.887
total amount of memory used by VASP on root node 202104. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 99105. kBytes
fftplans : 858. kBytes
grid : 1202. kBytes
one-center: 15. kBytes
HF : 64. kBytes
nonlr-proj: 912. kBytes
wavefun : 69948. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 9544.532
User time (sec): 9535.692
System time (sec): 8.841
Elapsed time (sec): 9553.454
Maximum memory used (kb): 347440.
Average memory used (kb): 0.
Minor page faults: 92848
Major page faults: 0
Voluntary context switches: 15482