vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.05.07 00:23:07
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (SiO2)2 GW0
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 1
NBANDS = 120
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: (SiO2)2 GW0
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- 4 1.75 5 1.75 4 1.75 5 1.75 3 1.81 6 1.81
2 0.500 0.500 0.500- 3 1.75 6 1.75 3 1.75 6 1.75 5 1.81 4 1.81
3 0.307 0.307 0.000- 2 1.75 2 1.75 1 1.81
4 0.807 0.193 0.500- 1 1.75 1 1.75 2 1.81
5 0.193 0.807 0.500- 1 1.75 1 1.75 2 1.81
6 0.693 0.693 0.000- 2 1.75 2 1.75 1 1.81
LATTYP: Found a simple tetragonal cell.
ALAT = 4.1738000000
C/A-ratio = 0.6388183430
Lattice vectors:
A1 = ( 4.1738000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.1738000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 2.6663000000)
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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_2h.
The point group associated with its full space group is D_4h.
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
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_2h.
The point group associated with its full space group is D_4h.
Subroutine INISYM returns: Found 16 space group operations
(whereof 8 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 46.4486
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
4.173800000 4.173800000 2.666300000 0.239589822 0.239589822 0.375051570
position of ions in fractional coordinates (direct lattice)
0.000000000 0.000000000 0.000000000
0.500000000 0.500000000 0.500000000
0.306700000 0.306700000 0.000000000
0.806700000 0.193300000 0.500000000
0.193300000 0.806700000 0.500000000
0.693300000 0.693300000 0.000000000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 4 5
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.059897456 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.059897456 0.000000000 0.000000000 0.250000000 0.000000000
0.000000000 0.000000000 0.075010314 0.000000000 0.000000000 0.200000000
Length of vectors
0.059897456 0.059897456 0.075010314
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 18 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 4.000000
0.500000 0.000000 0.000000 2.000000
0.250000 0.250000 0.000000 4.000000
0.500000 0.250000 0.000000 4.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.000000 0.200000 2.000000
0.250000 0.000000 0.200000 8.000000
0.500000 0.000000 0.200000 4.000000
0.250000 0.250000 0.200000 8.000000
0.500000 0.250000 0.200000 8.000000
0.500000 0.500000 0.200000 2.000000
0.000000 0.000000 0.400000 2.000000
0.250000 0.000000 0.400000 8.000000
0.500000 0.000000 0.400000 4.000000
0.250000 0.250000 0.400000 8.000000
0.500000 0.250000 0.400000 8.000000
0.500000 0.500000 0.400000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.059897 0.000000 0.000000 4.000000
0.119795 0.000000 0.000000 2.000000
0.059897 0.059897 0.000000 4.000000
0.119795 0.059897 0.000000 4.000000
0.119795 0.119795 0.000000 1.000000
0.000000 0.000000 0.075010 2.000000
0.059897 0.000000 0.075010 8.000000
0.119795 0.000000 0.075010 4.000000
0.059897 0.059897 0.075010 8.000000
0.119795 0.059897 0.075010 8.000000
0.119795 0.119795 0.075010 2.000000
0.000000 0.000000 0.150021 2.000000
0.059897 0.000000 0.150021 8.000000
0.119795 0.000000 0.150021 4.000000
0.059897 0.059897 0.150021 8.000000
0.119795 0.059897 0.150021 8.000000
0.119795 0.119795 0.150021 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 80 k-points in 1st BZ
the following 80 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.01250000 1 t-inv F
0.250000 0.000000 0.000000 0.01250000 2 t-inv F
0.500000 0.000000 0.000000 0.01250000 3 t-inv F
0.250000 0.250000 0.000000 0.01250000 4 t-inv F
0.500000 0.250000 0.000000 0.01250000 5 t-inv F
0.500000 0.500000 0.000000 0.01250000 6 t-inv F
0.000000 0.000000 0.200000 0.01250000 7 t-inv F
0.250000 0.000000 0.200000 0.01250000 8 t-inv F
0.500000 0.000000 0.200000 0.01250000 9 t-inv F
0.250000 0.250000 0.200000 0.01250000 10 t-inv F
0.500000 0.250000 0.200000 0.01250000 11 t-inv F
0.500000 0.500000 0.200000 0.01250000 12 t-inv F
0.000000 0.000000 0.400000 0.01250000 13 t-inv F
0.250000 0.000000 0.400000 0.01250000 14 t-inv F
0.500000 0.000000 0.400000 0.01250000 15 t-inv F
0.250000 0.250000 0.400000 0.01250000 16 t-inv F
0.500000 0.250000 0.400000 0.01250000 17 t-inv F
0.500000 0.500000 0.400000 0.01250000 18 t-inv F
-0.250000 0.000000 0.000000 0.01250000 2 t-inv F
0.000000 0.250000 0.000000 0.01250000 2 t-inv F
0.000000 -0.250000 0.000000 0.01250000 2 t-inv F
0.000000 0.500000 0.000000 0.01250000 3 t-inv F
-0.250000 -0.250000 0.000000 0.01250000 4 t-inv F
-0.250000 0.250000 0.000000 0.01250000 4 t-inv F
0.250000 -0.250000 0.000000 0.01250000 4 t-inv F
-0.500000 -0.250000 0.000000 0.01250000 5 t-inv F
0.250000 0.500000 0.000000 0.01250000 5 t-inv F
-0.250000 -0.500000 0.000000 0.01250000 5 t-inv F
0.000000 0.000000 -0.200000 0.01250000 7 t-inv F
-0.250000 0.000000 -0.200000 0.01250000 8 t-inv F
-0.250000 0.000000 0.200000 0.01250000 8 t-inv F
0.250000 0.000000 -0.200000 0.01250000 8 t-inv F
0.000000 0.250000 -0.200000 0.01250000 8 t-inv F
0.000000 -0.250000 0.200000 0.01250000 8 t-inv F
0.000000 -0.250000 -0.200000 0.01250000 8 t-inv F
0.000000 0.250000 0.200000 0.01250000 8 t-inv F
-0.500000 0.000000 -0.200000 0.01250000 9 t-inv F
0.000000 0.500000 -0.200000 0.01250000 9 t-inv F
0.000000 -0.500000 0.200000 0.01250000 9 t-inv F
-0.250000 -0.250000 -0.200000 0.01250000 10 t-inv F
-0.250000 -0.250000 0.200000 0.01250000 10 t-inv F
0.250000 0.250000 -0.200000 0.01250000 10 t-inv F
-0.250000 0.250000 0.200000 0.01250000 10 t-inv F
0.250000 -0.250000 -0.200000 0.01250000 10 t-inv F
0.250000 -0.250000 0.200000 0.01250000 10 t-inv F
-0.250000 0.250000 -0.200000 0.01250000 10 t-inv F
-0.500000 -0.250000 -0.200000 0.01250000 11 t-inv F
-0.500000 -0.250000 0.200000 0.01250000 11 t-inv F
0.500000 0.250000 -0.200000 0.01250000 11 t-inv F
0.250000 0.500000 -0.200000 0.01250000 11 t-inv F
-0.250000 -0.500000 0.200000 0.01250000 11 t-inv F
-0.250000 -0.500000 -0.200000 0.01250000 11 t-inv F
0.250000 0.500000 0.200000 0.01250000 11 t-inv F
-0.500000 -0.500000 -0.200000 0.01250000 12 t-inv F
0.000000 0.000000 -0.400000 0.01250000 13 t-inv F
-0.250000 0.000000 -0.400000 0.01250000 14 t-inv F
-0.250000 0.000000 0.400000 0.01250000 14 t-inv F
0.250000 0.000000 -0.400000 0.01250000 14 t-inv F
0.000000 0.250000 -0.400000 0.01250000 14 t-inv F
0.000000 -0.250000 0.400000 0.01250000 14 t-inv F
0.000000 -0.250000 -0.400000 0.01250000 14 t-inv F
0.000000 0.250000 0.400000 0.01250000 14 t-inv F
-0.500000 0.000000 -0.400000 0.01250000 15 t-inv F
0.000000 0.500000 -0.400000 0.01250000 15 t-inv F
0.000000 -0.500000 0.400000 0.01250000 15 t-inv F
-0.250000 -0.250000 -0.400000 0.01250000 16 t-inv F
-0.250000 -0.250000 0.400000 0.01250000 16 t-inv F
0.250000 0.250000 -0.400000 0.01250000 16 t-inv F
-0.250000 0.250000 0.400000 0.01250000 16 t-inv F
0.250000 -0.250000 -0.400000 0.01250000 16 t-inv F
0.250000 -0.250000 0.400000 0.01250000 16 t-inv F
-0.250000 0.250000 -0.400000 0.01250000 16 t-inv F
-0.500000 -0.250000 -0.400000 0.01250000 17 t-inv F
-0.500000 -0.250000 0.400000 0.01250000 17 t-inv F
0.500000 0.250000 -0.400000 0.01250000 17 t-inv F
0.250000 0.500000 -0.400000 0.01250000 17 t-inv F
-0.250000 -0.500000 0.400000 0.01250000 17 t-inv F
-0.250000 -0.500000 -0.400000 0.01250000 17 t-inv F
0.250000 0.500000 0.400000 0.01250000 17 t-inv F
-0.500000 -0.500000 -0.400000 0.01250000 18 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 80 number of bands NBANDS= 120
number of dos NEDOS = 301 number of ions NIONS = 6
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 5600
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4230
dimension x,y,z NGX = 20 NGY = 20 NGZ = 14
dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 28
support grid NGXF= 40 NGYF= 40 NGZF= 28
ions per type = 2 4
NGX,Y,Z is equivalent to a cutoff of 7.97, 7.97, 8.73 a.u.
NGXF,Y,Z is equivalent to a cutoff of 15.93, 15.93, 17.46 a.u.
SYSTEM = (SiO2)2 GW0
POSCAR = (SiO2)2 GW0
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 6.81 6.81 4.35*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 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= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 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 = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 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= -0.398E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00
Ionic Valenz
ZVAL = 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 32.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 53 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.21E-10 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 7.74 52.24
Fermi-wavevector in a.u.,A,eV,Ry = 1.445886 2.732328 28.444155 2.090586
Thomas-Fermi vector in A = 2.564017
Write flags
LWAVE = T 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 = 0 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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 1 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
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 104
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 46.45
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
4.173800000 4.173800000 2.666300000 0.239589822 0.239589822 0.375051570
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 46.45
direct lattice vectors reciprocal lattice vectors
4.173800000 0.000000000 0.000000000 0.239589822 0.000000000 0.000000000
0.000000000 4.173800000 0.000000000 0.000000000 0.239589822 0.000000000
0.000000000 0.000000000 2.666300000 0.000000000 0.000000000 0.375051570
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.05989746 0.00000000 0.00000000 0.050
0.11979491 0.00000000 0.00000000 0.025
0.05989746 0.05989746 0.00000000 0.050
0.11979491 0.05989746 0.00000000 0.050
0.11979491 0.11979491 0.00000000 0.013
0.00000000 0.00000000 0.07501031 0.025
0.05989746 0.00000000 0.07501031 0.100
0.11979491 0.00000000 0.07501031 0.050
0.05989746 0.05989746 0.07501031 0.100
0.11979491 0.05989746 0.07501031 0.100
0.11979491 0.11979491 0.07501031 0.025
0.00000000 0.00000000 0.15002063 0.025
0.05989746 0.00000000 0.15002063 0.100
0.11979491 0.00000000 0.15002063 0.050
0.05989746 0.05989746 0.15002063 0.100
0.11979491 0.05989746 0.15002063 0.100
0.11979491 0.11979491 0.15002063 0.025
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.25000000 0.00000000 0.00000000 0.050
0.50000000 0.00000000 0.00000000 0.025
0.25000000 0.25000000 0.00000000 0.050
0.50000000 0.25000000 0.00000000 0.050
0.50000000 0.50000000 0.00000000 0.013
0.00000000 0.00000000 0.20000000 0.025
0.25000000 0.00000000 0.20000000 0.100
0.50000000 0.00000000 0.20000000 0.050
0.25000000 0.25000000 0.20000000 0.100
0.50000000 0.25000000 0.20000000 0.100
0.50000000 0.50000000 0.20000000 0.025
0.00000000 0.00000000 0.40000000 0.025
0.25000000 0.00000000 0.40000000 0.100
0.50000000 0.00000000 0.40000000 0.050
0.25000000 0.25000000 0.40000000 0.100
0.50000000 0.25000000 0.40000000 0.100
0.50000000 0.50000000 0.40000000 0.025
position of ions in fractional coordinates (direct lattice)
0.00000000 0.00000000 0.00000000
0.50000000 0.50000000 0.50000000
0.30670000 0.30670000 0.00000000
0.80670000 0.19330000 0.50000000
0.19330000 0.80670000 0.50000000
0.69330000 0.69330000 0.00000000
position of ions in cartesian coordinates (Angst):
0.00000000 0.00000000 0.00000000
2.08690000 2.08690000 1.33315000
1.28010446 1.28010446 0.00000000
3.36700446 0.80679554 1.33315000
0.80679554 3.36700446 1.33315000
2.89369554 2.89369554 0.00000000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 825
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 846
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 858
k-point 4 : 0.2500 0.2500 0.0000 plane waves: 848
k-point 5 : 0.5000 0.2500 0.0000 plane waves: 852
k-point 6 : 0.5000 0.5000 0.0000 plane waves: 868
k-point 7 : 0.0000 0.0000 0.2000 plane waves: 853
k-point 8 : 0.2500 0.0000 0.2000 plane waves: 844
k-point 9 : 0.5000 0.0000 0.2000 plane waves: 832
k-point 10 : 0.2500 0.2500 0.2000 plane waves: 842
k-point 11 : 0.5000 0.2500 0.2000 plane waves: 846
k-point 12 : 0.5000 0.5000 0.2000 plane waves: 868
k-point 13 : 0.0000 0.0000 0.4000 plane waves: 860
k-point 14 : 0.2500 0.0000 0.4000 plane waves: 837
k-point 15 : 0.5000 0.0000 0.4000 plane waves: 838
k-point 16 : 0.2500 0.2500 0.4000 plane waves: 833
k-point 17 : 0.5000 0.2500 0.4000 plane waves: 846
k-point 18 : 0.5000 0.5000 0.4000 plane waves: 828
maximum and minimum number of plane-waves per node : 868 825
maximum number of plane-waves: 868
maximum index in each direction:
IXMAX= 6 IYMAX= 6 IZMAX= 4
IXMIN= -7 IYMIN= -7 IZMIN= -4
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 28 to avoid them
WARNING: aliasing errors must be expected set NGY to 28 to avoid them
WARNING: aliasing errors must be expected set NGZ to 18 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.237 (default was 0.989)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
Maximum index for augmentation-charges in exchange 969
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 57543. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 2083. kBytes
fftplans : 427. kBytes
grid : 889. kBytes
one-center: 18. kBytes
HF : 9. kBytes
nonlr-proj: 375. kBytes
wavefun : 23742. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 13 NGY = 13 NGZ = 9
(NGX = 40 NGY = 40 NGZ = 28)
gives a total of 1521 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1011 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.493
Maximum number of real-space cells 2x 2x 4
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------