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OUTCAR.Al
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OUTCAR.Al
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vasp.5.2.2 15Apr09 complex
executed on unknown date 2014.10.30 16:25:45
running on 32 nodes
distr: one band on 16 nodes, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE Al 04Jan2001
VRHFIN =Al: s2p1
LEXCH = PE
EATOM = 53.5387 eV, 3.9350 Ry
TITEL = PAW_PBE Al 04Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 26.982; ZVAL = 3.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A)
ENMAX = 240.300; ENMIN = 180.225 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 291.052
DEXC = -.041
RMAX = 2.974 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.966 radius for radial grids
QCUT = -4.203; QGAM = 8.405 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.900
0 .000 23 1.900
1 .000 23 1.900
1 1.000 23 1.900
2 .000 7 1.900
local pseudopotential read in
partial core-charges read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
PAW_PBE Al 04Jan2001 :
energy of atom 1 EATOM= -53.5387
kinetic energy error for atom= 0.0002 (will be added to EATOM!!)
POSCAR: Al1
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
VTST: version 2.03d, (02/18/09)
CHAIN: initializing optimizer
OPT: Using VASP Dynamics algorithm
CHAIN: Read ICHAIN 0
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000-
LATTYP: Found a face centered cubic cell.
ALAT = 4.0326380000
Lattice vectors:
A1 = ( 0.0000000000, 2.0163190000, 2.0163190000)
A2 = ( 2.0163190000, 0.0000000000, 2.0163190000)
A3 = ( 2.0163190000, 2.0163190000, 0.0000000000)
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Analysis of symmetry for initial positions (statically):
Routine SETGRP: Setting up the symmetry group for a
face centered cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
Subroutine DYNSYM returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial space group operations
(whereof 48 operations were pure point group operations)
and found also 1 'primitive' translations
The dynamic configuration has the point symmetry O_h .
Analysis of magnetic symmetry:
Subroutine MAGSYM returns: Found 48 space group operations
(whereof 48 operations were pure point group operations)
out of a pool of 48 trial space group operations
(whereof 48 operations were pure point group operations)
and found also 1 'primitive' translations
The magnetic configuration has the point symmetry O_h .
KPOINTS: Automatic kpoint scheme
Automatic generation of k-mesh.
Subroutine IBZKPT returns following result:
===========================================
Found 220 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
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Following cartesian coordinates:
Coordinates Weight
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0.234925 -0.130514 0.000000 24.000000
TETIRR: Found 955 inequivalent tetrahedra from 41154
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 220 k-points in BZ NKDIM = 220 number of bands NBANDS= 6
number of dos NEDOS = 301 number of ions NIONS = 1
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 13824
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 33012
dimension x,y,z NGX = 24 NGY = 24 NGZ = 24
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 48
support grid NGXF= 48 NGYF= 48 NGZF= 48
ions per type = 1
NGX,Y,Z is equivalent to a cutoff of 13.99, 13.99, 13.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 27.98, 27.98, 27.98 a.u.
I would recommend the setting:
dimension x,y,z NGX = 21 NGY = 21 NGZ = 21
SYSTEM = unknown system
POSCAR = Al1
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura medium, high low
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 5.30 5.30 5.30*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 291.1 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
LCOMPAT= F compatible to vasp.4.4
LREAL_COMPAT= F compatible to vasp.4.5.1-3
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
Ionic relaxation
EDIFFG = 0.1E-04 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.186E-27a.u.
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 26.98
Ionic Valenz
ZVAL = 3.00
Atomic Wigner-Seitz radii
RWIGS = -1.00
NELECT = 3.0000 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 = -5; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation
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
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.50E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.39 110.64
Fermi-wavevector in a.u.,A,eV,Ry = 0.929421 1.756352 11.753041 0.863824
Thomas-Fermi vector in A = 2.055702
Write flags
LWAVE = F write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, local potential
LELF = F write electronic localiz. function (ELF)
LORBIT = 11 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
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 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
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 4
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Fermi weights with tetrahedron method with Bloechl corrections
--------------------------------------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 16.39
direct lattice vectors reciprocal lattice vectors
0.000000000 2.016319000 2.016319000 -0.247976635 0.247976635 0.247976635
2.016319000 0.000000000 2.016319000 0.247976635 -0.247976635 0.247976635
2.016319000 2.016319000 0.000000000 0.247976635 0.247976635 -0.247976635
length of vectors
2.851505676 2.851505676 2.851505676 0.429508130 0.429508130 0.429508130
k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme
0.00000000 0.00000000 0.00000000 0.000
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-0.07830841 0.07830841 0.07830841 0.001
-0.09135981 0.09135981 0.09135981 0.001
-0.10441121 0.10441121 0.10441121 0.001
-0.11746262 0.11746262 0.11746262 0.001
0.00000000 0.00000000 0.02610280 0.001
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-0.10441121 0.10441121 0.13051402 0.003
0.13051402 -0.13051402 -0.10441121 0.003
0.11746262 -0.11746262 -0.09135981 0.003
0.10441121 -0.10441121 -0.07830841 0.003
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-0.07830841 0.07830841 0.13051402 0.003
-0.09135981 0.09135981 0.14356542 0.003
0.14356542 -0.14356542 -0.09135981 0.003
0.13051402 -0.13051402 -0.07830841 0.003
0.11746262 -0.11746262 -0.06525701 0.003
0.10441121 -0.10441121 -0.05220561 0.003
0.09135981 -0.09135981 -0.03915421 0.003
0.07830841 -0.07830841 -0.02610280 0.003
0.06525701 -0.06525701 -0.01305140 0.003
0.05220561 -0.05220561 0.00000000 0.002
0.00000000 0.00000000 0.07830841 0.001
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-0.02610280 0.02610280 0.10441121 0.003
-0.03915421 0.03915421 0.11746262 0.003
-0.05220561 0.05220561 0.13051402 0.003
-0.06525701 0.06525701 0.14356542 0.003
-0.07830841 0.07830841 0.15661682 0.003
0.15661682 -0.15661682 -0.07830841 0.003
0.14356542 -0.14356542 -0.06525701 0.003
0.13051402 -0.13051402 -0.05220561 0.003
0.11746262 -0.11746262 -0.03915421 0.003
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