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OUTCAR.vasp.6.2.0
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OUTCAR.vasp.6.2.0
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vasp.6.2.0 18Jan21 (build Feb 05 2021 11:24:39) complex
executed on LinuxIFC date 2021.02.18 13:07:48
running on 4 total cores
distrk: each k-point on 2 cores, 2 groups
distr: one band on NCORE= 2 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
ALGO = Fast
EDIFF = 5e-06
EDIFFG = -0.01
ENCUT = 600
GGA_COMPAT = False
IBRION = 2
ISIF = 3
ISMEAR = 2
ISPIN = 2
KPAR = 2
LAECHG = False
LASPH = True
LORBIT = 11
LREAL = False
LWAVE = False
MAGMOM = 1*5.0
MAXMIX = 100
NCORE = 2
NEDOS = 3001
NELM = 100
NELMDL = -6
NELMIN = 5
NSW = 99
PREC = Accurate
SIGMA = 0.2
POTCAR: PAW_PBE Fe_pv 02Aug2007
POTCAR: PAW_PBE Fe_pv 02Aug2007
VRHFIN =Fe: 3pd7s1
LEXCH = PE
EATOM = 2457.4239 eV, 180.6156 Ry
TITEL = PAW_PBE Fe_pv 02Aug2007
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.750 partial core radius
POMASS = 55.847; ZVAL = 14.000 mass and valenz
RCORE = 2.200 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 293.238; ENMIN = 219.928 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 578.342
DEXC = 0.000
RMAX = 2.249 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.296 radius for radial grids
RDEPT = 1.766 core radius for aug-charge
Atomic configuration
8 entries
n l j E occ.
1 0 0.50 -6993.8440 2.0000
2 0 0.50 -814.6047 2.0000
2 1 1.50 -693.3689 6.0000
3 0 0.50 -89.4732 2.0000
3 1 1.50 -55.6373 6.0000
3 2 2.50 -3.8151 7.0000
4 0 0.50 -4.2551 1.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
1 -55.6372668 23 2.000
1 -5.4423304 23 2.000
2 -3.8151096 23 2.200
2 -5.1756922 23 2.200
0 -4.2550951 23 2.200
0 27.2116520 23 2.200
3 -1.3605826 23 2.200
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= 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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
PAW_PBE Fe_pv 02Aug2007 :
energy of atom 1 EATOM=-2457.4239
kinetic energy error for atom= 0.0055 (will be added to EATOM!!)
POSCAR: Fe1
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
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.000 0.000 0.000-
LATTYP: Found a body centered cubic cell.
ALAT = 2.8400520000
Lattice vectors:
A1 = ( -1.4200260000, 1.4200260000, 1.4200260000)
A2 = ( 1.4200260000, -1.4200260000, 1.4200260000)
A3 = ( 1.4200260000, 1.4200260000, -1.4200260000)
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
body 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 PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
body 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 dynamic configuration has the point symmetry O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
body 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 overall configuration has the point symmetry O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 48 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11.4538
direct lattice vectors reciprocal lattice vectors
-1.420026000 1.420026000 1.420026000 0.000000000 0.352106229 0.352106229
1.420026000 -1.420026000 1.420026000 0.352106229 0.000000000 0.352106229
1.420026000 1.420026000 -1.420026000 0.352106229 0.352106229 0.000000000
length of vectors
2.459557180 2.459557180 2.459557180 0.497953405 0.497953405 0.497953405
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.000000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
----------------------------------------------------------------------------------------
KPOINTS: pymatgen v2020.10.20 with grid density =
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 17 17 17
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.000000000 0.020712131 0.020712131 0.058823529 0.000000000 -0.000000000
0.020712131 0.000000000 0.020712131 0.000000000 0.058823529 0.000000000
0.020712131 0.020712131 0.000000000 -0.000000000 0.000000000 0.058823529
Length of vectors
0.029291377 0.029291377 0.029291377
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 165 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.058824 0.000000 -0.000000 12.000000
0.117647 -0.000000 -0.000000 12.000000
0.176471 -0.000000 -0.000000 12.000000
0.235294 -0.000000 -0.000000 12.000000
0.294118 -0.000000 -0.000000 12.000000
0.352941 -0.000000 -0.000000 12.000000
0.411765 -0.000000 -0.000000 12.000000
0.470588 -0.000000 -0.000000 12.000000
0.058824 0.058824 0.000000 24.000000
0.117647 0.058824 0.000000 48.000000
0.176471 0.058824 0.000000 48.000000
0.235294 0.058824 0.000000 48.000000
0.294118 0.058824 0.000000 48.000000
0.352941 0.058824 0.000000 48.000000
0.411765 0.058824 0.000000 48.000000
0.470588 0.058824 0.000000 24.000000
0.117647 0.117647 0.000000 24.000000
0.176471 0.117647 0.000000 48.000000
0.235294 0.117647 0.000000 48.000000
0.294118 0.117647 0.000000 48.000000
0.352941 0.117647 0.000000 48.000000
0.411765 0.117647 0.000000 48.000000
0.176471 0.176471 -0.000000 24.000000
0.235294 0.176471 -0.000000 48.000000
0.294118 0.176471 -0.000000 48.000000
0.352941 0.176471 -0.000000 48.000000
0.411765 0.176471 -0.000000 24.000000
0.235294 0.235294 -0.000000 24.000000
0.294118 0.235294 -0.000000 48.000000
0.352941 0.235294 -0.000000 48.000000
0.294118 0.294118 0.000000 24.000000
0.352941 0.294118 0.000000 24.000000
0.058824 0.058824 0.058824 8.000000
0.117647 0.058824 0.058824 24.000000
0.176471 0.058824 0.058824 24.000000
0.235294 0.058824 0.058824 24.000000
0.294118 0.058824 0.058824 24.000000
0.352941 0.058824 0.058824 24.000000
0.411765 0.058824 0.058824 24.000000
-0.058824 0.058824 0.058824 6.000000
0.117647 0.117647 0.058824 24.000000
0.176471 0.117647 0.058824 48.000000
0.235294 0.117647 0.058824 48.000000
0.294118 0.117647 0.058824 48.000000
0.352941 0.117647 0.058824 48.000000
0.411765 0.117647 0.058824 24.000000
-0.117647 0.117647 0.058824 24.000000
0.176471 0.176471 0.058824 24.000000
0.235294 0.176471 0.058824 48.000000
0.294118 0.176471 0.058824 48.000000
0.352941 0.176471 0.058824 48.000000
-0.176471 0.176471 0.058824 24.000000
-0.117647 0.176471 0.058824 24.000000
0.235294 0.235294 0.058824 24.000000
0.294118 0.235294 0.058824 48.000000
0.352941 0.235294 0.058824 24.000000
-0.235294 0.235294 0.058824 24.000000
-0.176471 0.235294 0.058824 48.000000
0.294118 0.294118 0.058824 24.000000
-0.294118 0.294118 0.058824 24.000000
-0.235294 0.294118 0.058824 48.000000
-0.176471 0.294118 0.058824 24.000000
-0.352941 0.352941 0.058824 24.000000
-0.294118 0.352941 0.058824 48.000000
-0.235294 0.352941 0.058824 48.000000
-0.411765 0.411765 0.058824 24.000000
-0.352941 0.411765 0.058824 48.000000
-0.294118 0.411765 0.058824 48.000000
-0.235294 0.411765 0.058824 24.000000
-0.470588 0.470588 0.058824 24.000000
-0.411765 0.470588 0.058824 48.000000
-0.352941 0.470588 0.058824 48.000000
-0.294118 0.470588 0.058824 48.000000
-0.470588 -0.470588 0.058824 24.000000
-0.411765 -0.470588 0.058824 48.000000
-0.352941 -0.470588 0.058824 48.000000
-0.294118 -0.470588 0.058824 24.000000
-0.411765 -0.411765 0.058824 24.000000
-0.352941 -0.411765 0.058824 48.000000
-0.352941 -0.352941 0.058824 8.000000
0.117647 0.117647 0.117647 8.000000
0.176471 0.117647 0.117647 24.000000
0.235294 0.117647 0.117647 24.000000
0.294118 0.117647 0.117647 24.000000
0.352941 0.117647 0.117647 24.000000
-0.117647 0.117647 0.117647 6.000000
0.176471 0.176471 0.117647 24.000000
0.235294 0.176471 0.117647 48.000000
0.294118 0.176471 0.117647 48.000000
0.352941 0.176471 0.117647 24.000000
-0.176471 0.176471 0.117647 24.000000
0.235294 0.235294 0.117647 24.000000
0.294118 0.235294 0.117647 48.000000
-0.235294 0.235294 0.117647 24.000000
-0.176471 0.235294 0.117647 24.000000
0.294118 0.294118 0.117647 8.000000
-0.294118 0.294118 0.117647 24.000000
-0.235294 0.294118 0.117647 48.000000
-0.352941 0.352941 0.117647 24.000000
-0.294118 0.352941 0.117647 48.000000
-0.235294 0.352941 0.117647 24.000000
-0.411765 0.411765 0.117647 24.000000
-0.352941 0.411765 0.117647 48.000000
-0.294118 0.411765 0.117647 48.000000
-0.470588 0.470588 0.117647 24.000000
-0.411765 0.470588 0.117647 48.000000
-0.352941 0.470588 0.117647 48.000000
-0.294118 0.470588 0.117647 24.000000
-0.470588 -0.470588 0.117647 24.000000
-0.411765 -0.470588 0.117647 48.000000
-0.352941 -0.470588 0.117647 48.000000
-0.411765 -0.411765 0.117647 24.000000
-0.352941 -0.411765 0.117647 24.000000
0.176471 0.176471 0.176471 8.000000
0.235294 0.176471 0.176471 24.000000
0.294118 0.176471 0.176471 24.000000
-0.176471 0.176471 0.176471 6.000000
0.235294 0.235294 0.176471 24.000000
0.294118 0.235294 0.176471 24.000000
-0.235294 0.235294 0.176471 24.000000
-0.294118 0.294118 0.176471 24.000000
-0.235294 0.294118 0.176471 24.000000
-0.352941 0.352941 0.176471 24.000000
-0.294118 0.352941 0.176471 48.000000
-0.411765 0.411765 0.176471 24.000000
-0.352941 0.411765 0.176471 48.000000
-0.294118 0.411765 0.176471 24.000000
-0.470588 0.470588 0.176471 24.000000
-0.411765 0.470588 0.176471 48.000000
-0.352941 0.470588 0.176471 48.000000
-0.470588 -0.470588 0.176471 24.000000
-0.411765 -0.470588 0.176471 48.000000
-0.352941 -0.470588 0.176471 24.000000
-0.411765 -0.411765 0.176471 24.000000
0.235294 0.235294 0.235294 8.000000
-0.235294 0.235294 0.235294 6.000000
-0.294118 0.294118 0.235294 24.000000
-0.352941 0.352941 0.235294 24.000000
-0.294118 0.352941 0.235294 24.000000
-0.411765 0.411765 0.235294 24.000000
-0.352941 0.411765 0.235294 48.000000
-0.470588 0.470588 0.235294 24.000000
-0.411765 0.470588 0.235294 48.000000
-0.352941 0.470588 0.235294 24.000000
-0.470588 -0.470588 0.235294 24.000000
-0.411765 -0.470588 0.235294 48.000000
-0.411765 -0.411765 0.235294 8.000000
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-0.352941 0.352941 0.294118 24.000000
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--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 165 k-points in BZ NKDIM = 165 number of bands NBANDS= 14
number of dos NEDOS = 3001 number of ions NIONS = 1
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 8000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 20883
dimension x,y,z NGX = 20 NGY = 20 NGZ = 20
dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 40
support grid NGXF= 40 NGYF= 40 NGZF= 40
ions per type = 1
NGX,Y,Z is equivalent to a cutoff of 13.52, 13.52, 13.52 a.u.
NGXF,Y,Z is equivalent to a cutoff of 27.04, 27.04, 27.04 a.u.
SYSTEM = unknown system
POSCAR = Fe1
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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 600.0 eV 44.10 Ry 6.64 a.u. 4.91 4.91 4.91*2*pi/ulx,y,z
ENINI = 600.0 initial cutoff
ENAUG = 578.3 eV augmentation charge cutoff
NELM = 100; NELMIN= 5; NELMDL= -6 # of ELM steps
EDIFF = 0.5E-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 = F 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 = -.1E-01 stopping-criterion for IOM
NSW = 99 number of steps for IOM
NBLOCK = 1; KBLOCK = 99 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 = 0.13E+47 mass= -0.138E-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 = 55.85
Ionic Valenz
ZVAL = 14.00
Atomic Wigner-Seitz radii
RWIGS = -1.00
virtual crystal weights
VCA = 1.00
NELECT = 14.0000 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 = 2; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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= 100
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.89E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.45 77.29
Fermi-wavevector in a.u.,A,eV,Ry = 1.750389 3.307755 41.686364 3.063861
Thomas-Fermi vector in A = 2.821117
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of 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 = 11 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
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
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
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
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
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
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 2 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 600.00
volume of cell : 11.45
direct lattice vectors reciprocal lattice vectors
-1.420026000 1.420026000 1.420026000 0.000000000 0.352106229 0.352106229
1.420026000 -1.420026000 1.420026000 0.352106229 0.000000000 0.352106229
1.420026000 1.420026000 -1.420026000 0.352106229 0.352106229 0.000000000
length of vectors
2.459557180 2.459557180 2.459557180 0.497953405 0.497953405 0.497953405
k-points in units of 2pi/SCALE and weight: pymatgen v2020.10.20 with grid density =
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