paper/data/GaAs/PBEsol/OUTCAR
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:01:35) complex
executed on CrayXC-Intel date 2016.06.02 12:06:32
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. |
| |
-----------------------------------------------------------------------------
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
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You enforced a specific xc-type in the INCAR file, |
| a different type was found on the POTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
PAW_PBE 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 = 14
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000- 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
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1158 k-points in BZ NKDIM = 1158 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 = 11 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= 2; 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 = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.01
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 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 = PS GGA type
LEXCH = 14 internal setting for exchange type
VOSKOWN= 0 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = 0.100 relaxation time in fs
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential remain constant during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
no mixing
using additional bands 7
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
WARNING: stress and forces are not correct
(second derivative of E(xc) not defined)
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
0.50000000 0.50000000 0.50000000 0.019
0.33333333 0.00000000 0.00000000 0.028
0.50000000 0.16666667 0.16666667 0.111
0.66666667 0.33333333 0.33333333 0.111
-0.16666667 -0.50000000 -0.50000000 0.111
0.00000000 -0.33333333 -0.33333333 0.056
0.66666667 0.00000000 0.00000000 0.028
0.83333333 0.16666667 0.16666667 0.111
0.00000000 -0.66666667 -0.66666667 0.056
1.00000000 0.00000000 0.00000000 0.014
0.66666667 0.33333333 0.00000000 0.111
-0.16666667 -0.50000000 -0.83333333 0.111
0.00000000 -0.66666667 -1.00000000 0.056
0.00000000 0.00000000 0.00000000 0.000
0.00000000 0.00366300 0.00000000 0.000
0.00000000 0.00732600 0.00000000 0.000
0.00000000 0.01098902 0.00000000 0.000
0.00000000 0.01465202 0.00000000 0.000
0.00000000 0.01831502 0.00000000 0.000
0.00000000 0.02197802 0.00000000 0.000
0.00000000 0.02564102 0.00000000 0.000
0.00000000 0.02930402 0.00000000 0.000
0.00000000 0.03296704 0.00000000 0.000
0.00000000 0.03663004 0.00000000 0.000
0.00000000 0.04029304 0.00000000 0.000
0.00000000 0.04395604 0.00000000 0.000
0.00000000 0.04761904 0.00000000 0.000
0.00000000 0.05128206 0.00000000 0.000
0.00000000 0.05494506 0.00000000 0.000
0.00000000 0.05860806 0.00000000 0.000
0.00000000 0.06227106 0.00000000 0.000
0.00000000 0.06593406 0.00000000 0.000
0.00000000 0.06959708 0.00000000 0.000
0.00000000 0.07326008 0.00000000 0.000
0.00000000 0.07692308 0.00000000 0.000
0.00000000 0.08058608 0.00000000 0.000
0.00000000 0.08424908 0.00000000 0.000
0.00000000 0.08791210 0.00000000 0.000
0.00000000 0.09157510 0.00000000 0.000
0.00000000 0.09523810 0.00000000 0.000
0.00000000 0.09890110 0.00000000 0.000
0.00000000 0.10256410 0.00000000 0.000
0.00000000 0.10622710 0.00000000 0.000
0.00000000 0.10989012 0.00000000 0.000
0.00000000 0.11355312 0.00000000 0.000
0.00000000 0.11721612 0.00000000 0.000
0.00000000 0.12087912 0.00000000 0.000
0.00000000 0.12454212 0.00000000 0.000
0.00000000 0.12820514 0.00000000 0.000
0.00000000 0.13186814 0.00000000 0.000
0.00000000 0.13553114 0.00000000 0.000
0.00000000 0.13919414 0.00000000 0.000
0.00000000 0.14285714 0.00000000 0.000
0.00000000 0.14652016 0.00000000 0.000
0.00000000 0.15018316 0.00000000 0.000
0.00000000 0.15384616 0.00000000 0.000
0.00000000 0.15750916 0.00000000 0.000
0.00000000 0.16117216 0.00000000 0.000
0.00000000 0.16483516 0.00000000 0.000
0.00000000 0.16849818 0.00000000 0.000
0.00000000 0.17216118 0.00000000 0.000
0.00000000 0.17582418 0.00000000 0.000
0.00000000 0.17948718 0.00000000 0.000
0.00000000 0.18315018 0.00000000 0.000
0.00000000 0.18681320 0.00000000 0.000
0.00000000 0.19047620 0.00000000 0.000
0.00000000 0.19413920 0.00000000 0.000
0.00000000 0.19780220 0.00000000 0.000
0.00000000 0.20146520 0.00000000 0.000
0.00000000 0.20512820 0.00000000 0.000
0.00000000 0.20879122 0.00000000 0.000
0.00000000 0.21245422 0.00000000 0.000
0.00000000 0.21611722 0.00000000 0.000
0.00000000 0.21978022 0.00000000 0.000
0.00000000 0.22344322 0.00000000 0.000
0.00000000 0.22710622 0.00000000 0.000
0.00000000 0.23076924 0.00000000 0.000
0.00000000 0.23443224 0.00000000 0.000
0.00000000 0.23809524 0.00000000 0.000
0.00000000 0.24175824 0.00000000 0.000
0.00000000 0.24542124 0.00000000 0.000
0.00000000 0.24908424 0.00000000 0.000
0.00000000 0.25274726 0.00000000 0.000
0.00000000 0.25641028 0.00000000 0.000
0.00000000 0.26007328 0.00000000 0.000
0.00000000 0.26373628 0.00000000 0.000
0.00000000 0.26739928 0.00000000 0.000
0.00000000 0.27106228 0.00000000 0.000
0.00000000 0.27472528 0.00000000 0.000
0.00000000 0.27838830 0.00000000 0.000
0.00000000 0.28205130 0.00000000 0.000
0.00000000 0.28571430 0.00000000 0.000
0.00000000 0.28937730 0.00000000 0.000
0.00000000 0.29304030 0.00000000 0.000
0.00000000 0.29670330 0.00000000 0.000
0.00000000 0.30036632 0.00000000 0.000
0.00000000 0.30402932 0.00000000 0.000
0.00000000 0.30769232 0.00000000 0.000
0.00000000 0.31135532 0.00000000 0.000
0.00000000 0.31501832 0.00000000 0.000
0.00000000 0.31868132 0.00000000 0.000
0.00000000 0.32234434 0.00000000 0.000
0.00000000 0.32600734 0.00000000 0.000
0.00000000 0.32967034 0.00000000 0.000
0.00000000 0.33333334 0.00000000 0.000
0.00000000 0.33699634 0.00000000 0.000
0.00000000 0.34065936 0.00000000 0.000
0.00000000 0.34432236 0.00000000 0.000
0.00000000 0.34798536 0.00000000 0.000
0.00000000 0.35164836 0.00000000 0.000
0.00000000 0.35531134 0.00000000 0.000
0.00000000 0.35897436 0.00000000 0.000
0.00000000 0.36263740 0.00000000 0.000
0.00000000 0.36630038 0.00000000 0.000
0.00000000 0.36996334 0.00000000 0.000
0.00000000 0.37362638 0.00000000 0.000
0.00000000 0.37728942 0.00000000 0.000
0.00000000 0.38095238 0.00000000 0.000
0.00000000 0.38461536 0.00000000 0.000
0.00000000 0.38827840 0.00000000 0.000
0.00000000 0.39194142 0.00000000 0.000
0.00000000 0.39560440 0.00000000 0.000
0.00000000 0.39926738 0.00000000 0.000
0.00000000 0.40293040 0.00000000 0.000
0.00000000 0.40659344 0.00000000 0.000
0.00000000 0.41025642 0.00000000 0.000
0.00000000 0.41391938 0.00000000 0.000
0.00000000 0.41758242 0.00000000 0.000
0.00000000 0.42124546 0.00000000 0.000
0.00000000 0.42490842 0.00000000 0.000
0.00000000 0.42857140 0.00000000 0.000
0.00000000 0.43223444 0.00000000 0.000
0.00000000 0.43589746 0.00000000 0.000
0.00000000 0.43956044 0.00000000 0.000
0.00000000 0.44322342 0.00000000 0.000
0.00000000 0.44688646 0.00000000 0.000
0.00000000 0.45054948 0.00000000 0.000
0.00000000 0.45421246 0.00000000 0.000
0.00000000 0.45787546 0.00000000 0.000
0.00000000 0.46153846 0.00000000 0.000
0.00000000 0.46520150 0.00000000 0.000
0.00000000 0.46886448 0.00000000 0.000
0.00000000 0.47252748 0.00000000 0.000
0.00000000 0.47619048 0.00000000 0.000
0.00000000 0.47985352 0.00000000 0.000
0.00000000 0.48351648 0.00000000 0.000
0.00000000 0.48717948 0.00000000 0.000
0.00000000 0.49084250 0.00000000 0.000
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position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.25000000 0.25000000 0.25000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
1.41340000 1.41340000 -1.41340000
--------------------------------------------------------------------------------------------------------
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k-point ** : 0.0928 0.0928 0.0928 plane waves: 1155
k-point ** : 0.0943 0.0943 0.0943 plane waves: 1155
k-point ** : 0.0958 0.0958 0.0958 plane waves: 1155
k-point ** : 0.0973 0.0973 0.0973 plane waves: 1155
k-point ** : 0.0988 0.0988 0.0988 plane waves: 1155
k-point ** : 0.1003 0.1003 0.1003 plane waves: 1155
k-point ** : 0.1018 0.1018 0.1018 plane waves: 1155
k-point ** : 0.1033 0.1033 0.1033 plane waves: 1155
k-point ** : 0.1048 0.1048 0.1048 plane waves: 1155
k-point ** : 0.1063 0.1063 0.1063 plane waves: 1155
k-point ** : 0.1078 0.1078 0.1078 plane waves: 1155
k-point ** : 0.1093 0.1093 0.1093 plane waves: 1155
k-point ** : 0.1108 0.1108 0.1108 plane waves: 1155
k-point ** : 0.1123 0.1123 0.1123 plane waves: 1155
k-point ** : 0.1138 0.1138 0.1138 plane waves: 1155
k-point ** : 0.1153 0.1153 0.1153 plane waves: 1155
k-point ** : 0.1168 0.1168 0.1168 plane waves: 1155
k-point ** : 0.1183 0.1183 0.1183 plane waves: 1155
k-point ** : 0.1198 0.1198 0.1198 plane waves: 1155
k-point ** : 0.1213 0.1213 0.1213 plane waves: 1155
k-point ** : 0.1228 0.1228 0.1228 plane waves: 1155
k-point ** : 0.1243 0.1243 0.1243 plane waves: 1155
k-point ** : 0.1257 0.1257 0.1257 plane waves: 1155
k-point ** : 0.1272 0.1272 0.1272 plane waves: 1155
k-point ** : 0.1287 0.1287 0.1287 plane waves: 1155
k-point ** : 0.1302 0.1302 0.1302 plane waves: 1155
k-point ** : 0.1317 0.1317 0.1317 plane waves: 1155
k-point ** : 0.1332 0.1332 0.1332 plane waves: 1155
k-point ** : 0.1347 0.1347 0.1347 plane waves: 1167
k-point ** : 0.1362 0.1362 0.1362 plane waves: 1167
k-point ** : 0.1377 0.1377 0.1377 plane waves: 1161
k-point ** : 0.1392 0.1392 0.1392 plane waves: 1161
k-point ** : 0.1407 0.1407 0.1407 plane waves: 1161
k-point ** : 0.1422 0.1422 0.1422 plane waves: 1161
k-point ** : 0.1437 0.1437 0.1437 plane waves: 1161
k-point ** : 0.1452 0.1452 0.1452 plane waves: 1161
k-point ** : 0.1467 0.1467 0.1467 plane waves: 1161
k-point ** : 0.1482 0.1482 0.1482 plane waves: 1161
k-point ** : 0.1497 0.1497 0.1497 plane waves: 1161
k-point ** : 0.1512 0.1512 0.1512 plane waves: 1161
k-point ** : 0.1527 0.1527 0.1527 plane waves: 1167
k-point ** : 0.1542 0.1542 0.1542 plane waves: 1167
k-point ** : 0.1557 0.1557 0.1557 plane waves: 1167
k-point ** : 0.1572 0.1572 0.1572 plane waves: 1167
k-point ** : 0.1587 0.1587 0.1587 plane waves: 1167
k-point ** : 0.1602 0.1602 0.1602 plane waves: 1167
k-point ** : 0.1617 0.1617 0.1617 plane waves: 1167
k-point ** : 0.1632 0.1632 0.1632 plane waves: 1167
k-point ** : 0.1647 0.1647 0.1647 plane waves: 1167
k-point ** : 0.1662 0.1662 0.1662 plane waves: 1167
k-point ** : 0.1677 0.1677 0.1677 plane waves: 1167
k-point ** : 0.1692 0.1692 0.1692 plane waves: 1167
k-point ** : 0.1707 0.1707 0.1707 plane waves: 1167
k-point ** : 0.1722 0.1722 0.1722 plane waves: 1167
k-point ** : 0.1737 0.1737 0.1737 plane waves: 1167
k-point ** : 0.1751 0.1751 0.1751 plane waves: 1167
k-point ** : 0.1766 0.1766 0.1766 plane waves: 1167
k-point ** : 0.1781 0.1781 0.1781 plane waves: 1167
k-point ** : 0.1796 0.1796 0.1796 plane waves: 1167
k-point ** : 0.1811 0.1811 0.1811 plane waves: 1167
k-point ** : 0.1826 0.1826 0.1826 plane waves: 1167
k-point ** : 0.1841 0.1841 0.1841 plane waves: 1167
k-point ** : 0.1856 0.1856 0.1856 plane waves: 1167
k-point ** : 0.1871 0.1871 0.1871 plane waves: 1167
k-point ** : 0.1886 0.1886 0.1886 plane waves: 1167
k-point ** : 0.1901 0.1901 0.1901 plane waves: 1167
k-point ** : 0.1916 0.1916 0.1916 plane waves: 1167
k-point ** : 0.1931 0.1931 0.1931 plane waves: 1167
k-point ** : 0.1946 0.1946 0.1946 plane waves: 1167
k-point ** : 0.1961 0.1961 0.1961 plane waves: 1167
k-point ** : 0.1976 0.1976 0.1976 plane waves: 1167
k-point ** : 0.1991 0.1991 0.1991 plane waves: 1167
k-point ** : 0.2006 0.2006 0.2006 plane waves: 1167
k-point ** : 0.2021 0.2021 0.2021 plane waves: 1167
k-point ** : 0.2036 0.2036 0.2036 plane waves: 1167
k-point ** : 0.2051 0.2051 0.2051 plane waves: 1167
k-point ** : 0.2066 0.2066 0.2066 plane waves: 1167
k-point ** : 0.2081 0.2081 0.2081 plane waves: 1167
k-point ** : 0.2096 0.2096 0.2096 plane waves: 1164
k-point ** : 0.2111 0.2111 0.2111 plane waves: 1164
k-point ** : 0.2126 0.2126 0.2126 plane waves: 1164
k-point ** : 0.2141 0.2141 0.2141 plane waves: 1164
k-point ** : 0.2156 0.2156 0.2156 plane waves: 1164
k-point ** : 0.2171 0.2171 0.2171 plane waves: 1164
k-point ** : 0.2186 0.2186 0.2186 plane waves: 1158
k-point ** : 0.2201 0.2201 0.2201 plane waves: 1158
k-point ** : 0.2216 0.2216 0.2216 plane waves: 1158
k-point ** : 0.2231 0.2231 0.2231 plane waves: 1158
k-point ** : 0.2246 0.2246 0.2246 plane waves: 1158
k-point ** : 0.2260 0.2260 0.2260 plane waves: 1158
k-point ** : 0.2275 0.2275 0.2275 plane waves: 1158
k-point ** : 0.2290 0.2290 0.2290 plane waves: 1158
k-point ** : 0.2305 0.2305 0.2305 plane waves: 1158
k-point ** : 0.2320 0.2320 0.2320 plane waves: 1158
k-point ** : 0.2335 0.2335 0.2335 plane waves: 1158
k-point ** : 0.2350 0.2350 0.2350 plane waves: 1158
k-point ** : 0.2365 0.2365 0.2365 plane waves: 1152
k-point ** : 0.2380 0.2380 0.2380 plane waves: 1152
k-point ** : 0.2395 0.2395 0.2395 plane waves: 1152
k-point ** : 0.2410 0.2410 0.2410 plane waves: 1152
k-point ** : 0.2425 0.2425 0.2425 plane waves: 1152
k-point ** : 0.2440 0.2440 0.2440 plane waves: 1152
k-point ** : 0.2455 0.2455 0.2455 plane waves: 1152
k-point ** : 0.2470 0.2470 0.2470 plane waves: 1152
k-point ** : 0.2485 0.2485 0.2485 plane waves: 1152
k-point ** : 0.2500 0.2500 0.2500 plane waves: 1152
k-point ** : 0.2515 0.2515 0.2515 plane waves: 1152
k-point ** : 0.2530 0.2530 0.2530 plane waves: 1152
k-point ** : 0.2545 0.2545 0.2545 plane waves: 1152
k-point ** : 0.2560 0.2560 0.2560 plane waves: 1152
k-point ** : 0.2575 0.2575 0.2575 plane waves: 1146
k-point ** : 0.2590 0.2590 0.2590 plane waves: 1146
k-point ** : 0.2605 0.2605 0.2605 plane waves: 1146
k-point ** : 0.2620 0.2620 0.2620 plane waves: 1146
k-point ** : 0.2635 0.2635 0.2635 plane waves: 1152
k-point ** : 0.2650 0.2650 0.2650 plane waves: 1152
k-point ** : 0.2665 0.2665 0.2665 plane waves: 1152
k-point ** : 0.2680 0.2680 0.2680 plane waves: 1152
k-point ** : 0.2695 0.2695 0.2695 plane waves: 1152
k-point ** : 0.2710 0.2710 0.2710 plane waves: 1149
k-point ** : 0.2725 0.2725 0.2725 plane waves: 1149
k-point ** : 0.2740 0.2740 0.2740 plane waves: 1149
k-point ** : 0.2754 0.2754 0.2754 plane waves: 1149
k-point ** : 0.2769 0.2769 0.2769 plane waves: 1149
k-point ** : 0.2784 0.2784 0.2784 plane waves: 1155
k-point ** : 0.2799 0.2799 0.2799 plane waves: 1155
k-point ** : 0.2814 0.2814 0.2814 plane waves: 1155
k-point ** : 0.2829 0.2829 0.2829 plane waves: 1155
k-point ** : 0.2844 0.2844 0.2844 plane waves: 1155
k-point ** : 0.2859 0.2859 0.2859 plane waves: 1155
k-point ** : 0.2874 0.2874 0.2874 plane waves: 1155
k-point ** : 0.2889 0.2889 0.2889 plane waves: 1155
k-point ** : 0.2904 0.2904 0.2904 plane waves: 1155
k-point ** : 0.2919 0.2919 0.2919 plane waves: 1155
k-point ** : 0.2934 0.2934 0.2934 plane waves: 1155
k-point ** : 0.2949 0.2949 0.2949 plane waves: 1155
k-point ** : 0.2964 0.2964 0.2964 plane waves: 1155
k-point ** : 0.2979 0.2979 0.2979 plane waves: 1155
k-point ** : 0.2994 0.2994 0.2994 plane waves: 1152
k-point ** : 0.3009 0.3009 0.3009 plane waves: 1152
k-point ** : 0.3024 0.3024 0.3024 plane waves: 1152
k-point ** : 0.3039 0.3039 0.3039 plane waves: 1152
k-point ** : 0.3054 0.3054 0.3054 plane waves: 1152
k-point ** : 0.3069 0.3069 0.3069 plane waves: 1152
k-point ** : 0.3084 0.3084 0.3084 plane waves: 1152
k-point ** : 0.3099 0.3099 0.3099 plane waves: 1152
k-point ** : 0.3114 0.3114 0.3114 plane waves: 1149
k-point ** : 0.3129 0.3129 0.3129 plane waves: 1149
k-point ** : 0.3144 0.3144 0.3144 plane waves: 1149
k-point ** : 0.3159 0.3159 0.3159 plane waves: 1149
k-point ** : 0.3174 0.3174 0.3174 plane waves: 1149
k-point ** : 0.3189 0.3189 0.3189 plane waves: 1149
k-point ** : 0.3204 0.3204 0.3204 plane waves: 1149
k-point ** : 0.3219 0.3219 0.3219 plane waves: 1149
k-point ** : 0.3234 0.3234 0.3234 plane waves: 1149
k-point ** : 0.3249 0.3249 0.3249 plane waves: 1149
k-point ** : 0.3263 0.3263 0.3263 plane waves: 1149
k-point ** : 0.3278 0.3278 0.3278 plane waves: 1149
k-point ** : 0.3293 0.3293 0.3293 plane waves: 1149
k-point ** : 0.3308 0.3308 0.3308 plane waves: 1149
k-point ** : 0.3323 0.3323 0.3323 plane waves: 1149
k-point ** : 0.3338 0.3338 0.3338 plane waves: 1149
k-point ** : 0.3353 0.3353 0.3353 plane waves: 1149
k-point ** : 0.3368 0.3368 0.3368 plane waves: 1149
k-point ** : 0.3383 0.3383 0.3383 plane waves: 1149
k-point ** : 0.3398 0.3398 0.3398 plane waves: 1149
k-point ** : 0.3413 0.3413 0.3413 plane waves: 1149
k-point ** : 0.3428 0.3428 0.3428 plane waves: 1149
k-point ** : 0.3443 0.3443 0.3443 plane waves: 1149
k-point ** : 0.3458 0.3458 0.3458 plane waves: 1149
k-point ** : 0.3473 0.3473 0.3473 plane waves: 1149
k-point ** : 0.3488 0.3488 0.3488 plane waves: 1149
k-point ** : 0.3503 0.3503 0.3503 plane waves: 1149
k-point ** : 0.3518 0.3518 0.3518 plane waves: 1149
k-point ** : 0.3533 0.3533 0.3533 plane waves: 1149
k-point ** : 0.3548 0.3548 0.3548 plane waves: 1149
k-point ** : 0.3563 0.3563 0.3563 plane waves: 1149
k-point ** : 0.3578 0.3578 0.3578 plane waves: 1149
k-point ** : 0.3593 0.3593 0.3593 plane waves: 1149
k-point ** : 0.3608 0.3608 0.3608 plane waves: 1149
k-point ** : 0.3623 0.3623 0.3623 plane waves: 1155
k-point ** : 0.3638 0.3638 0.3638 plane waves: 1155
k-point ** : 0.3653 0.3653 0.3653 plane waves: 1155
k-point ** : 0.3668 0.3668 0.3668 plane waves: 1155
k-point ** : 0.3683 0.3683 0.3683 plane waves: 1155
k-point ** : 0.3698 0.3698 0.3698 plane waves: 1155
k-point ** : 0.3713 0.3713 0.3713 plane waves: 1155
k-point ** : 0.3728 0.3728 0.3728 plane waves: 1155
k-point ** : 0.3743 0.3743 0.3743 plane waves: 1155
k-point ** : 0.3757 0.3757 0.3757 plane waves: 1155
k-point ** : 0.3772 0.3772 0.3772 plane waves: 1155
k-point ** : 0.3787 0.3787 0.3787 plane waves: 1155
k-point ** : 0.3802 0.3802 0.3802 plane waves: 1149
k-point ** : 0.3817 0.3817 0.3817 plane waves: 1149
k-point ** : 0.3832 0.3832 0.3832 plane waves: 1149
k-point ** : 0.3847 0.3847 0.3847 plane waves: 1149
k-point ** : 0.3862 0.3862 0.3862 plane waves: 1149
k-point ** : 0.3877 0.3877 0.3877 plane waves: 1149
k-point ** : 0.3892 0.3892 0.3892 plane waves: 1149
k-point ** : 0.3907 0.3907 0.3907 plane waves: 1149
k-point ** : 0.3922 0.3922 0.3922 plane waves: 1149
k-point ** : 0.3937 0.3937 0.3937 plane waves: 1149
k-point ** : 0.3952 0.3952 0.3952 plane waves: 1149
k-point ** : 0.3967 0.3967 0.3967 plane waves: 1149
k-point ** : 0.3982 0.3982 0.3982 plane waves: 1149
k-point ** : 0.3997 0.3997 0.3997 plane waves: 1149
k-point ** : 0.4012 0.4012 0.4012 plane waves: 1149
k-point ** : 0.4027 0.4027 0.4027 plane waves: 1149
k-point ** : 0.4042 0.4042 0.4042 plane waves: 1149
k-point ** : 0.4057 0.4057 0.4057 plane waves: 1149
k-point ** : 0.4072 0.4072 0.4072 plane waves: 1149
k-point ** : 0.4087 0.4087 0.4087 plane waves: 1149
k-point ** : 0.4102 0.4102 0.4102 plane waves: 1149
k-point ** : 0.4117 0.4117 0.4117 plane waves: 1149
k-point ** : 0.4132 0.4132 0.4132 plane waves: 1149
k-point ** : 0.4147 0.4147 0.4147 plane waves: 1149
k-point ** : 0.4162 0.4162 0.4162 plane waves: 1149
k-point ** : 0.4177 0.4177 0.4177 plane waves: 1149
k-point ** : 0.4192 0.4192 0.4192 plane waves: 1149
k-point ** : 0.4207 0.4207 0.4207 plane waves: 1149
k-point ** : 0.4222 0.4222 0.4222 plane waves: 1155
k-point ** : 0.4237 0.4237 0.4237 plane waves: 1155
k-point ** : 0.4251 0.4251 0.4251 plane waves: 1155
k-point ** : 0.4266 0.4266 0.4266 plane waves: 1155
k-point ** : 0.4281 0.4281 0.4281 plane waves: 1155
k-point ** : 0.4296 0.4296 0.4296 plane waves: 1155
k-point ** : 0.4311 0.4311 0.4311 plane waves: 1155
k-point ** : 0.4326 0.4326 0.4326 plane waves: 1155
k-point ** : 0.4341 0.4341 0.4341 plane waves: 1155
k-point ** : 0.4356 0.4356 0.4356 plane waves: 1155
k-point ** : 0.4371 0.4371 0.4371 plane waves: 1155
k-point ** : 0.4386 0.4386 0.4386 plane waves: 1155
k-point ** : 0.4401 0.4401 0.4401 plane waves: 1155
k-point ** : 0.4416 0.4416 0.4416 plane waves: 1155
k-point ** : 0.4431 0.4431 0.4431 plane waves: 1155
k-point ** : 0.4446 0.4446 0.4446 plane waves: 1155
k-point ** : 0.4461 0.4461 0.4461 plane waves: 1155
k-point ** : 0.4476 0.4476 0.4476 plane waves: 1155
k-point ** : 0.4491 0.4491 0.4491 plane waves: 1161
k-point ** : 0.4506 0.4506 0.4506 plane waves: 1161
k-point ** : 0.4521 0.4521 0.4521 plane waves: 1161
k-point ** : 0.4536 0.4536 0.4536 plane waves: 1161
k-point ** : 0.4551 0.4551 0.4551 plane waves: 1161
k-point ** : 0.4566 0.4566 0.4566 plane waves: 1161
k-point ** : 0.4581 0.4581 0.4581 plane waves: 1164
k-point ** : 0.4596 0.4596 0.4596 plane waves: 1164
k-point ** : 0.4611 0.4611 0.4611 plane waves: 1164
k-point ** : 0.4626 0.4626 0.4626 plane waves: 1164
k-point ** : 0.4641 0.4641 0.4641 plane waves: 1164
k-point ** : 0.4656 0.4656 0.4656 plane waves: 1164
k-point ** : 0.4671 0.4671 0.4671 plane waves: 1164
k-point ** : 0.4686 0.4686 0.4686 plane waves: 1164
k-point ** : 0.4701 0.4701 0.4701 plane waves: 1164
k-point ** : 0.4716 0.4716 0.4716 plane waves: 1158
k-point ** : 0.4731 0.4731 0.4731 plane waves: 1158
k-point ** : 0.4746 0.4746 0.4746 plane waves: 1158
k-point ** : 0.4760 0.4760 0.4760 plane waves: 1158
k-point ** : 0.4775 0.4775 0.4775 plane waves: 1158
k-point ** : 0.4790 0.4790 0.4790 plane waves: 1158
k-point ** : 0.4805 0.4805 0.4805 plane waves: 1158
k-point ** : 0.4820 0.4820 0.4820 plane waves: 1158
k-point ** : 0.4835 0.4835 0.4835 plane waves: 1158
k-point ** : 0.4850 0.4850 0.4850 plane waves: 1158
k-point ** : 0.4865 0.4865 0.4865 plane waves: 1158
k-point ** : 0.4880 0.4880 0.4880 plane waves: 1158
k-point ** : 0.4895 0.4895 0.4895 plane waves: 1158
k-point ** : 0.4910 0.4910 0.4910 plane waves: 1158
k-point ** : 0.4925 0.4925 0.4925 plane waves: 1158
k-point ** : 0.4940 0.4940 0.4940 plane waves: 1158
k-point ** : 0.4955 0.4955 0.4955 plane waves: 1158
k-point ** : 0.4970 0.4970 0.4970 plane waves: 1158
k-point ** : 0.4985 0.4985 0.4985 plane waves: 1158
k-point ** : 0.5000 0.5000 0.5000 plane waves: 1158
maximum and minimum number of plane-waves per node : 204 178
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)
total amount of memory used by VASP on root node 112698. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 65373. kBytes
fftplans : 501. kBytes
grid : 801. kBytes
one-center: 15. kBytes
wavefun : 16008. kBytes
INWAV: cpu time 0.0000: real time 0.0003
initial charge density was supplied:
number of electron 17.9999995 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
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 0.0061
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0080: real time 0.0059
SETDIJ: cpu time 0.0000: real time 0.0026
EDDAV: cpu time 1.3321: real time 1.3393
DOS: cpu time 0.0160: real time 0.0167
--------------------------------------------
LOOP: cpu time 1.3601: real time 1.3901
eigenvalue-minimisations : 37888
total energy-change (2. order) : 0.8120876E+02 (-0.8858659E+03)
number of electron 17.9999995 magnetization
augmentation part 17.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.31223035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97910930
PAW double counting = 2009.32588363 -2322.35270446
entropy T*S EENTRO = -0.00057134
eigenvalues EBANDS = -31.10371183
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.20876243 eV
energy without entropy = 81.20933377 energy(sigma->0) = 81.20904810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 1.4281: real time 1.4277
DOS: cpu time 0.0080: real time 0.0062
--------------------------------------------
LOOP: cpu time 1.4401: real time 1.4905
eigenvalue-minimisations : 41704
total energy-change (2. order) :-0.8356888E+02 (-0.7924747E+02)
number of electron 17.9999995 magnetization
augmentation part 17.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.31223035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97910930
PAW double counting = 2009.32588363 -2322.35270446
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -114.67315866
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.36011306 eV
energy without entropy = -2.36011306 energy(sigma->0) = -2.36011306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 1.5281: real time 1.5304
DOS: cpu time 0.0080: real time 0.0064
--------------------------------------------
LOOP: cpu time 1.5361: real time 1.5444
eigenvalue-minimisations : 44920
total energy-change (2. order) :-0.6606190E+01 (-0.6584217E+01)
number of electron 17.9999995 magnetization
augmentation part 17.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.31223035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97910930
PAW double counting = 2009.32588363 -2322.35270446
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.27934850
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8.96630290 eV
energy without entropy = -8.96630290 energy(sigma->0) = -8.96630290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 1.5641: real time 1.5631
DOS: cpu time 0.0200: real time 0.0166
--------------------------------------------
LOOP: cpu time 1.5841: real time 1.5869
eigenvalue-minimisations : 45776
total energy-change (2. order) :-0.9880665E-01 (-0.9879646E-01)
number of electron 17.9999995 magnetization
augmentation part 17.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.31223035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97910930
PAW double counting = 2009.32588363 -2322.35270446
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.37815515
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.06510955 eV
energy without entropy = -9.06510955 energy(sigma->0) = -9.06510955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 1.5481: real time 1.5512
DOS: cpu time 0.0080: real time 0.0079
--------------------------------------------
LOOP: cpu time 1.5561: real time 2.4730
eigenvalue-minimisations : 45472
total energy-change (2. order) :-0.1339578E-02 (-0.1339572E-02)
number of electron 17.9999995 magnetization
augmentation part 17.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.31223035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97910930
PAW double counting = 2009.32588363 -2322.35270446
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.37949473
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.06644913 eV
energy without entropy = -9.06644913 energy(sigma->0) = -9.06644913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
EDDAV: cpu time 1.7681: real time 1.7722
DOS: cpu time 0.0080: real time 0.0055
--------------------------------------------
LOOP: cpu time 1.7801: real time 1.7869
eigenvalue-minimisations : 53672
total energy-change (2. order) :-0.5079780E-04 (-0.5079777E-04)
number of electron 17.9999995 magnetization
augmentation part 17.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.31223035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97910930
PAW double counting = 2009.32588363 -2322.35270446
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.37954553
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.06649993 eV
energy without entropy = -9.06649993 energy(sigma->0) = -9.06649993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
EDDAV: cpu time 1.4681: real time 1.4690
DOS: cpu time 0.0040: real time 0.0043
--------------------------------------------
LOOP: cpu time 1.5041: real time 3.3630
eigenvalue-minimisations : 41992
total energy-change (2. order) :-0.5990278E-06 (-0.5988663E-06)
number of electron 17.9999995 magnetization
augmentation part 17.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 60.29112737
Ewald energy TEWEN = -1265.50193243
-Hartree energ DENC = -721.31223035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.97910930
PAW double counting = 2009.32588363 -2322.35270446
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -121.37954613
atomic energy EATOM = 2317.88379254
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.06650053 eV
energy without entropy = -9.06650053 energy(sigma->0) = -9.06650053
--------------------------------------------------------------------------------------------------------
the core state eigenenergies are
1- 1s -10220.5895 2s -1253.9869 2p -1090.4537 3s -139.8753 3p -90.6019
2- 1s -11708.0727 2s -1476.6638 2p -1293.4882 3s -180.6521 3p -124.0326
3d -31.0631
E-fermi : 3.8673 XC(G=0): -9.7690 alpha+bet : -9.7375
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -10.9731 2.00000
2 -10.9731 2.00000
3 -10.9731 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9396 2.00000
7 3.8134 2.00000
8 3.8134 2.00000
9 3.8134 2.00000
10 4.2670 0.00000
11 7.4972 0.00000
12 7.4972 0.00000
13 7.4972 0.00000
14 11.2000 0.00000
15 13.9180 0.00000
16 13.9180 0.00000
k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
1 -10.9961 2.00000
2 -10.9671 2.00000
3 -10.9671 2.00000
4 -10.8920 2.00000
5 -10.8920 2.00000
6 -8.6172 2.00000
7 1.0733 2.00000
8 3.4286 2.00000
9 3.4286 2.00000
10 5.3902 0.00000
11 8.0473 0.00000
12 8.0473 0.00000
13 8.4262 0.00000
14 12.5820 0.00000
15 12.7936 0.00000
16 12.7936 0.00000
k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -11.0362 2.00000
2 -10.9571 2.00000
3 -10.9571 2.00000
4 -10.8903 2.00000
5 -10.8903 2.00000
6 -7.7840 2.00000
7 -1.6031 2.00000
8 2.8793 2.00000
9 2.8793 2.00000
10 4.9574 0.00000
11 8.4583 0.00000
12 8.4583 0.00000
13 10.9611 0.00000
14 12.3992 0.00000
15 13.4178 0.00000
16 13.4178 0.00000
k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -11.0541 2.00000
2 -10.9534 2.00000
3 -10.9534 2.00000
4 -10.8881 2.00000
5 -10.8881 2.00000
6 -7.1599 2.00000
7 -2.8723 2.00000
8 2.6635 2.00000
9 2.6635 2.00000
10 4.7381 0.00000
11 8.3919 0.00000
12 8.3919 0.00000
13 11.3913 0.00000
14 14.0910 0.00000
15 15.6228 0.00000
16 15.6228 0.00000
k-point 5 : 0.1667 0.1667 0.0000
band No. band energies occupation
1 -11.0083 2.00000
2 -10.9611 2.00000
3 -10.9611 2.00000
4 -10.8972 2.00000
5 -10.8886 2.00000
6 -8.5098 2.00000
7 1.0796 2.00000
8 2.7885 2.00000
9 2.7885 2.00000
10 6.2703 0.00000
11 6.8620 0.00000
12 9.0530 0.00000
13 9.0530 0.00000
14 11.1834 0.00000
15 13.3048 0.00000
16 14.3661 0.00000
k-point 6 : 0.3333 0.1667 0.0000
band No. band energies occupation
1 -11.0393 2.00000
2 -10.9524 2.00000
3 -10.9499 2.00000
4 -10.9002 2.00000
5 -10.8861 2.00000
6 -7.8349 2.00000
7 -0.9553 2.00000
8 1.9269 2.00000
9 2.2287 2.00000
10 6.2446 0.00000
11 7.5354 0.00000
12 9.3726 0.00000
13 9.8450 0.00000
14 12.5486 0.00000
15 14.4412 0.00000
16 14.6926 0.00000
k-point 7 : 0.5000 0.1667 0.0000
band No. band energies occupation
1 -11.0584 2.00000
2 -10.9494 2.00000
3 -10.9452 2.00000
4 -10.8958 2.00000
5 -10.8866 2.00000
6 -7.0288 2.00000
7 -2.6172 2.00000
8 1.1433 2.00000
9 2.1598 2.00000
10 6.0715 0.00000
11 8.2059 0.00000
12 9.5386 0.00000
13 10.7711 0.00000
14 13.5442 0.00000
15 15.2555 0.00000
16 15.6484 0.00000
k-point 8 : -0.3333 0.1667 0.0000
band No. band energies occupation
1 -11.0516 2.00000
2 -10.9507 2.00000
3 -10.9491 2.00000
4 -10.8922 2.00000
5 -10.8908 2.00000
6 -7.2576 2.00000
7 -2.1965 2.00000
8 0.9428 2.00000
9 2.6024 2.00000
10 6.2218 0.00000
11 8.4601 0.00000
12 9.0814 0.00000
13 10.8673 0.00000
14 12.8009 0.00000
15 13.7043 0.00000
16 15.4648 0.00000
k-point 9 : -0.1667 0.1667 0.0000
band No. band energies occupation
1 -11.0234 2.00000
2 -10.9601 2.00000
3 -10.9569 2.00000
4 -10.8948 2.00000
5 -10.8899 2.00000
6 -8.1173 2.00000
7 -0.3329 2.00000
8 1.6898 2.00000
9 3.2825 2.00000
10 6.3539 0.00000
11 8.2254 0.00000
12 8.3482 0.00000
13 9.3893 0.00000
14 11.7606 0.00000
15 13.5867 0.00000
16 14.3128 0.00000
k-point 10 : 0.3333 0.3333 0.0000
band No. band energies occupation
1 -11.0631 2.00000
2 -10.9363 2.00000
3 -10.9363 2.00000
4 -10.9106 2.00000
5 -10.8821 2.00000
6 -7.3711 2.00000
7 -1.5701 2.00000
8 1.5672 2.00000
9 1.5672 2.00000
10 5.2885 0.00000
11 6.3639 0.00000
12 11.7981 0.00000
13 11.7981 0.00000
14 12.3649 0.00000
15 15.6842 0.00000
16 16.7440 0.00000
k-point 11 : 0.5000 0.3333 0.0000
band No. band energies occupation
1 -11.0751 2.00000
2 -10.9342 2.00000
3 -10.9301 2.00000
4 -10.9101 2.00000
5 -10.8822 2.00000
6 -6.6729 2.00000
7 -2.6274 2.00000
8 0.5014 2.00000
9 1.4136 2.00000
10 5.5659 0.00000
11 7.0676 0.00000
12 11.3799 0.00000
13 12.0745 0.00000
14 14.3720 0.00000
15 16.0448 0.00000
16 16.6153 0.00000
k-point 12 : -0.3333 0.3333 0.0000
band No. band energies occupation
1 -11.0677 2.00000
2 -10.9427 2.00000
3 -10.9353 2.00000
4 -10.9004 2.00000
5 -10.8886 2.00000
6 -6.6068 2.00000
7 -2.6776 2.00000
8 -0.2055 2.00000
9 1.8405 2.00000
10 5.9624 0.00000
11 9.6326 0.00000
12 10.9438 0.00000
13 11.2661 0.00000
14 11.4428 0.00000
15 13.4080 0.00000
16 17.9550 0.00000
k-point 13 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -11.0858 2.00000
2 -10.9235 2.00000
3 -10.9235 2.00000
4 -10.9180 2.00000
5 -10.8789 2.00000
6 -6.4150 2.00000
7 -3.0424 2.00000
8 1.1129 2.00000
9 1.1129 2.00000
10 5.1581 0.00000
11 5.3805 0.00000
12 13.9382 0.00000
13 13.9382 0.00000
14 14.6912 0.00000
15 17.0832 0.00000
16 17.1104 0.00000
k-point 14 : 0.5000 0.3333 0.1667
band No. band energies occupation
1 -11.0598 2.00000
2 -10.9457 2.00000
3 -10.9387 2.00000
4 -10.9025 2.00000
5 -10.8858 2.00000
6 -7.1166 2.00000
7 -2.0194 2.00000
8 0.5629 2.00000
9 1.7394 2.00000
10 7.1869 0.00000
11 7.6035 0.00000
12 8.8118 0.00000
13 11.5958 0.00000
14 13.1328 0.00000
15 14.8509 0.00000
16 16.8403 0.00000
k-point 15 : -0.3333 0.3333 0.1667
band No. band energies occupation
1 -11.0674 2.00000
2 -10.9452 2.00000
3 -10.9337 2.00000
4 -10.9002 2.00000
5 -10.8883 2.00000
6 -6.6057 2.00000
7 -2.7159 2.00000
8 0.1100 2.00000
9 1.3267 2.00000
10 7.3667 0.00000
11 8.0768 0.00000
12 9.9615 0.00000
13 11.1325 0.00000
14 12.3703 0.00000
15 15.8978 0.00000
16 16.4948 0.00000
k-point 16 : -0.3333 0.5000 0.1667
band No. band energies occupation
1 -11.0764 2.00000
2 -10.9371 2.00000
3 -10.9274 2.00000
4 -10.9073 2.00000
5 -10.8847 2.00000
6 -6.3705 2.00000
7 -2.9049 2.00000
8 0.4295 2.00000
9 0.5711 2.00000
10 6.9920 0.00000
11 7.2026 0.00000
12 10.8584 0.00000
13 11.1471 0.00000
14 14.7970 0.00000
15 15.9818 0.00000
16 17.0592 0.00000
k-point 17 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -10.9731 2.00000
2 -10.9731 2.00000
3 -10.9731 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9396 2.00000
7 3.8134 2.00000
8 3.8134 2.00000
9 3.8134 2.00000
10 4.2670 0.00000
11 7.4972 0.00000
12 7.4972 0.00000
13 7.4972 0.00000
14 11.2000 0.00000
15 13.9180 0.00000
16 13.9180 0.00000
k-point 18 : 0.0018 0.0000 0.0018
band No. band energies occupation
1 -10.9731 2.00000
2 -10.9731 2.00000
3 -10.9731 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9395 2.00000
7 3.8110 2.00000
8 3.8133 2.00000
9 3.8133 2.00000
10 4.2694 0.00000
11 7.4970 0.00000
12 7.4974 0.00000
13 7.4974 0.00000
14 11.2004 0.00000
15 13.9166 0.00000
16 13.9180 0.00000
k-point 19 : 0.0037 0.0000 0.0037
band No. band energies occupation
1 -10.9731 2.00000
2 -10.9731 2.00000
3 -10.9731 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9394 2.00000
7 3.8040 2.00000
8 3.8127 2.00000
9 3.8127 2.00000
10 4.2765 0.00000
11 7.4963 0.00000
12 7.4982 0.00000
13 7.4982 0.00000
14 11.2014 0.00000
15 13.9127 0.00000
16 13.9182 0.00000
k-point 20 : 0.0055 0.0000 0.0055
band No. band energies occupation
1 -10.9731 2.00000
2 -10.9731 2.00000
3 -10.9731 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9391 2.00000
7 3.7927 2.00000
8 3.8118 2.00000
9 3.8118 2.00000
10 4.2878 0.00000
11 7.4952 0.00000
12 7.4994 0.00000
13 7.4994 0.00000
14 11.2031 0.00000
15 13.9062 0.00000
16 13.9185 0.00000
k-point 21 : 0.0073 0.0000 0.0073
band No. band energies occupation
1 -10.9732 2.00000
2 -10.9731 2.00000
3 -10.9731 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9387 2.00000
7 3.7776 2.00000
8 3.8105 2.00000
9 3.8105 2.00000
10 4.3027 0.00000
11 7.4937 0.00000
12 7.5012 0.00000
13 7.5012 0.00000
14 11.2054 0.00000
15 13.8971 0.00000
16 13.9188 0.00000
k-point 22 : 0.0092 0.0000 0.0092
band No. band energies occupation
1 -10.9732 2.00000
2 -10.9730 2.00000
3 -10.9730 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9382 2.00000
7 3.7595 2.00000
8 3.8088 2.00000
9 3.8088 2.00000
10 4.3208 0.00000
11 7.4918 0.00000
12 7.5035 0.00000
13 7.5035 0.00000
14 11.2085 0.00000
15 13.8856 0.00000
16 13.9193 0.00000
k-point 23 : 0.0110 0.0000 0.0110
band No. band energies occupation
1 -10.9733 2.00000
2 -10.9730 2.00000
3 -10.9730 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9377 2.00000
7 3.7388 2.00000
8 3.8067 2.00000
9 3.8067 2.00000
10 4.3415 0.00000
11 7.4894 0.00000
12 7.5062 0.00000
13 7.5062 0.00000
14 11.2122 0.00000
15 13.8718 0.00000
16 13.9199 0.00000
k-point 24 : 0.0128 0.0000 0.0128
band No. band energies occupation
1 -10.9733 2.00000
2 -10.9730 2.00000
3 -10.9730 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9370 2.00000
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8 3.8043 2.00000
9 3.8043 2.00000
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11 7.4867 0.00000
12 7.5095 0.00000
13 7.5095 0.00000
14 11.2165 0.00000
15 13.8559 0.00000
16 13.9206 0.00000
k-point 25 : 0.0147 0.0000 0.0147
band No. band energies occupation
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2 -10.9730 2.00000
3 -10.9730 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9362 2.00000
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9 3.8015 2.00000
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11 7.4835 0.00000
12 7.5132 0.00000
13 7.5132 0.00000
14 11.2216 0.00000
15 13.8378 0.00000
16 13.9214 0.00000
k-point 26 : 0.0165 0.0000 0.0165
band No. band energies occupation
1 -10.9735 2.00000
2 -10.9730 2.00000
3 -10.9730 2.00000
4 -10.8918 2.00000
5 -10.8918 2.00000
6 -8.9353 2.00000
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14 11.2273 0.00000
15 13.8179 0.00000
16 13.9224 0.00000
k-point 27 : 0.0183 0.0000 0.0183
band No. band energies occupation
1 -10.9736 2.00000
2 -10.9729 2.00000
3 -10.9729 2.00000
4 -10.8919 2.00000
5 -10.8918 2.00000
6 -8.9342 2.00000
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8 3.7949 2.00000
9 3.7949 2.00000
10 4.4408 0.00000
11 7.4758 0.00000
12 7.5222 0.00000
13 7.5222 0.00000
14 11.2336 0.00000
15 13.7962 0.00000
16 13.9234 0.00000
k-point 28 : 0.0201 0.0000 0.0201
band No. band energies occupation
1 -10.9737 2.00000
2 -10.9729 2.00000
3 -10.9729 2.00000
4 -10.8919 2.00000
5 -10.8917 2.00000
6 -8.9331 2.00000
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8 3.7910 2.00000
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12 7.5274 0.00000
13 7.5274 0.00000
14 11.2406 0.00000
15 13.7728 0.00000
16 13.9245 0.00000
k-point 29 : 0.0220 0.0000 0.0220
band No. band energies occupation
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2 -10.9729 2.00000
3 -10.9729 2.00000
4 -10.8919 2.00000
5 -10.8917 2.00000
6 -8.9319 2.00000
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9 3.7868 2.00000
10 4.4966 0.00000
11 7.4666 0.00000
12 7.5331 0.00000
13 7.5332 0.00000
14 11.2482 0.00000
15 13.7479 0.00000
16 13.9258 0.00000
k-point 30 : 0.0238 0.0000 0.0238
band No. band energies occupation
1 -10.9740 2.00000
2 -10.9728 2.00000
3 -10.9728 2.00000
4 -10.8919 2.00000
5 -10.8917 2.00000
6 -8.9306 2.00000
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8 3.7823 2.00000
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13 7.5393 0.00000
14 11.2565 0.00000
15 13.7217 0.00000
16 13.9271 0.00000
k-point 31 : 0.0256 0.0000 0.0256
band No. band energies occupation
1 -10.9741 2.00000
2 -10.9728 2.00000
3 -10.9728 2.00000
4 -10.8919 2.00000
5 -10.8917 2.00000
6 -8.9291 2.00000
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8 3.7774 2.00000
9 3.7774 2.00000
10 4.5546 0.00000
11 7.4557 0.00000
12 7.5460 0.00000
13 7.5460 0.00000
14 11.2654 0.00000
15 13.6942 0.00000
16 13.9286 0.00000
k-point 32 : 0.0275 0.0000 0.0275
band No. band energies occupation
1 -10.9743 2.00000
2 -10.9727 2.00000
3 -10.9727 2.00000
4 -10.8919 2.00000
5 -10.8917 2.00000
6 -8.9276 2.00000
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8 3.7721 2.00000
9 3.7721 2.00000
10 4.5843 0.00000
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12 7.5531 0.00000
13 7.5531 0.00000
14 11.2749 0.00000
15 13.6656 0.00000
16 13.9302 0.00000
k-point 33 : 0.0293 0.0000 0.0293
band No. band energies occupation
1 -10.9744 2.00000
2 -10.9727 2.00000
3 -10.9727 2.00000
4 -10.8920 2.00000
5 -10.8917 2.00000
6 -8.9259 2.00000
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10 4.6143 0.00000
11 7.4434 0.00000
12 7.5607 0.00000
13 7.5607 0.00000
14 11.2851 0.00000
15 13.6359 0.00000
16 13.9318 0.00000
k-point 34 : 0.0311 0.0000 0.0311
band No. band energies occupation
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2 -10.9726 2.00000
3 -10.9726 2.00000
4 -10.8920 2.00000
5 -10.8917 2.00000
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16 13.9336 0.00000
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band No. band energies occupation
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2 -10.9726 2.00000
3 -10.9726 2.00000
4 -10.8920 2.00000
5 -10.8917 2.00000
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13 7.5773 0.00000
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16 13.9355 0.00000
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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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0.000 -14.092 -0.000 -0.000 0.000 -0.000 2.064 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
1 0.879 0.806 9.995 11.680
2 1.209 1.596 0.031 2.836
------------------------------------------------
tot 2.088 2.402 10.026 14.516
CHARGE: cpu time 0.0080: real time 0.0078
FORLOC: cpu time 0.0000: real time 0.0003
FORNL : cpu time 0.0880: real time 0.0881
STRESS: cpu time 1.0161: real time 1.0180
FORCOR: cpu time 0.0040: real time 0.0060
FORHAR: cpu time 0.0040: real time 0.0013
OFIELD: cpu time 0.0000: real time 0.0000
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 240.43878 240.43878 240.43878 0.00000 -0.00000 -0.00000
E(xc) -96.27505 -96.27505 -96.27505 0.00001 -0.00001 -0.00001
Local -60.87066 -60.87066 -60.87066 0.00011 -0.00011 -0.00011
n-local 44.26568 48.46066 47.86877 -0.78350 -1.78997 -0.47973
augment 120.07558 120.07558 120.07558 -0.00008 0.00008 0.00008
Kinetic 107.97704 112.63079 113.57543 -1.51350 -4.14933 -1.25356
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.08513 0.08513 0.08513 -0.00000 0.00000 0.00000
in kB 3.01902 3.01902 3.01902 -0.00000 0.00000 0.00000
external pressure = 3.02 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 (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.399E-06 0.416E-06 -.416E-06 -.206E-13 -.524E-14 0.156E-13 -.114E-15 -.971E-16 0.125E-15 0.815E-09 0.815E-09 -.815E-09
-.304E-06 -.430E-06 0.430E-06 0.196E-13 0.339E-14 -.154E-13 -.139E-16 0.416E-16 -.208E-16 0.992E-10 0.992E-10 -.992E-10
-----------------------------------------------------------------------------------------------
0.954E-07 -.142E-07 0.142E-07 -.109E-14 -.185E-14 0.200E-15 -.128E-15 -.555E-16 0.104E-15 0.914E-09 0.914E-09 -.914E-09
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000
1.41340 1.41340 -1.41340 -0.000000 -0.000000 0.000000
-----------------------------------------------------------------------------------
total drift: 0.000000 -0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -9.06650053 eV
energy without entropy= -9.06650053 energy(sigma->0) = -9.06650053
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0080: real time 0.0086
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 14.6209: real time 17.5898
4ORBIT: cpu time 0.0000: real time 0.0000
total charge
# of ion s p d tot
----------------------------------------
1 0.879 0.806 9.995 11.680
2 1.209 1.596 0.031 2.836
------------------------------------------------
tot 2.088 2.402 10.026 14.516
total amount of memory used by VASP on root node 112698. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 65373. kBytes
fftplans : 501. kBytes
grid : 801. kBytes
one-center: 15. kBytes
wavefun : 16008. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 22.701
User time (sec): 17.309
System time (sec): 5.392
Elapsed time (sec): 29.623
Maximum memory used (kb): 108144.
Average memory used (kb): 0.
Minor page faults: 27438
Major page faults: 0
Voluntary context switches: 994