vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.04 09:25:48
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = (SiO2)2 (P4_2/mnm) ~ (COD
PREC = Accurate
ENCUT = 500.000
IBRION = 2
NSW = 100
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
LUSE_VDW = .TRUE.
LASPH = .TRUE.
AGGAC = 0.0000
GGA = MK
PARAM1 = 0.1234
PARAM2 = 1.0000
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.02
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have switched on vdW-DFT. |
| This routine was written and supplied by Jiri Klimes. We recommend |
| that you carefully read and cite the following publications: |
| J. Klimes, D.R. Bowler, A. Michelides |
| J. Phys.: Cond Matt. 22 022201 (2010) |
| J. Klimes, D.R. Bowler, A. Michelides |
| Phys. Rev. B. 83, 195131 (2011) |
| and references therein. |
| |
-----------------------------------------------------------------------------
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0006 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
POSCAR: (SiO2)2 (P4_2/mnm) ~ (COD #1544732) (s
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 43
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: 7 7 9
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034227117 0.000000000 0.000000000 0.142857143 0.000000000 0.000000000
0.000000000 0.034227117 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.041672397 0.000000000 0.000000000 0.111111111
Length of vectors
0.034227117 0.034227117 0.041672397
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 50 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 4.000000
0.285714 0.000000 0.000000 4.000000
0.428571 0.000000 0.000000 4.000000
0.142857 0.142857 0.000000 4.000000
0.285714 0.142857 0.000000 8.000000
0.428571 0.142857 0.000000 8.000000
0.285714 0.285714 0.000000 4.000000
0.428571 0.285714 0.000000 8.000000
0.428571 0.428571 0.000000 4.000000
0.000000 0.000000 0.111111 2.000000
0.142857 0.000000 0.111111 8.000000
0.285714 0.000000 0.111111 8.000000
0.428571 0.000000 0.111111 8.000000
0.142857 0.142857 0.111111 8.000000
0.285714 0.142857 0.111111 16.000000
0.428571 0.142857 0.111111 16.000000
0.285714 0.285714 0.111111 8.000000
0.428571 0.285714 0.111111 16.000000
0.428571 0.428571 0.111111 8.000000
0.000000 0.000000 0.222222 2.000000
0.142857 0.000000 0.222222 8.000000
0.285714 0.000000 0.222222 8.000000
0.428571 0.000000 0.222222 8.000000
0.142857 0.142857 0.222222 8.000000
0.285714 0.142857 0.222222 16.000000
0.428571 0.142857 0.222222 16.000000
0.285714 0.285714 0.222222 8.000000
0.428571 0.285714 0.222222 16.000000
0.428571 0.428571 0.222222 8.000000
0.000000 0.000000 0.333333 2.000000
0.142857 0.000000 0.333333 8.000000
0.285714 0.000000 0.333333 8.000000
0.428571 0.000000 0.333333 8.000000
0.142857 0.142857 0.333333 8.000000
0.285714 0.142857 0.333333 16.000000
0.428571 0.142857 0.333333 16.000000
0.285714 0.285714 0.333333 8.000000
0.428571 0.285714 0.333333 16.000000
0.428571 0.428571 0.333333 8.000000
0.000000 0.000000 0.444444 2.000000
0.142857 0.000000 0.444444 8.000000
0.285714 0.000000 0.444444 8.000000
0.428571 0.000000 0.444444 8.000000
0.142857 0.142857 0.444444 8.000000
0.285714 0.142857 0.444444 16.000000
0.428571 0.142857 0.444444 16.000000
0.285714 0.285714 0.444444 8.000000
0.428571 0.285714 0.444444 16.000000
0.428571 0.428571 0.444444 8.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034227 0.000000 0.000000 4.000000
0.068454 0.000000 0.000000 4.000000
0.102681 0.000000 0.000000 4.000000
0.034227 0.034227 0.000000 4.000000
0.068454 0.034227 0.000000 8.000000
0.102681 0.034227 0.000000 8.000000
0.068454 0.068454 0.000000 4.000000
0.102681 0.068454 0.000000 8.000000
0.102681 0.102681 0.000000 4.000000
0.000000 0.000000 0.041672 2.000000
0.034227 0.000000 0.041672 8.000000
0.068454 0.000000 0.041672 8.000000
0.102681 0.000000 0.041672 8.000000
0.034227 0.034227 0.041672 8.000000
0.068454 0.034227 0.041672 16.000000
0.102681 0.034227 0.041672 16.000000
0.068454 0.068454 0.041672 8.000000
0.102681 0.068454 0.041672 16.000000
0.102681 0.102681 0.041672 8.000000
0.000000 0.000000 0.083345 2.000000
0.034227 0.000000 0.083345 8.000000
0.068454 0.000000 0.083345 8.000000
0.102681 0.000000 0.083345 8.000000
0.034227 0.034227 0.083345 8.000000
0.068454 0.034227 0.083345 16.000000
0.102681 0.034227 0.083345 16.000000
0.068454 0.068454 0.083345 8.000000
0.102681 0.068454 0.083345 16.000000
0.102681 0.102681 0.083345 8.000000
0.000000 0.000000 0.125017 2.000000
0.034227 0.000000 0.125017 8.000000
0.068454 0.000000 0.125017 8.000000
0.102681 0.000000 0.125017 8.000000
0.034227 0.034227 0.125017 8.000000
0.068454 0.034227 0.125017 16.000000
0.102681 0.034227 0.125017 16.000000
0.068454 0.068454 0.125017 8.000000
0.102681 0.068454 0.125017 16.000000
0.102681 0.102681 0.125017 8.000000
0.000000 0.000000 0.166690 2.000000
0.034227 0.000000 0.166690 8.000000
0.068454 0.000000 0.166690 8.000000
0.102681 0.000000 0.166690 8.000000
0.034227 0.034227 0.166690 8.000000
0.068454 0.034227 0.166690 16.000000
0.102681 0.034227 0.166690 16.000000
0.068454 0.068454 0.166690 8.000000
0.102681 0.068454 0.166690 16.000000
0.102681 0.102681 0.166690 8.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 50 k-points in BZ NKDIM = 50 number of bands NBANDS= 20
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 = 18000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 13155
dimension x,y,z NGX = 30 NGY = 30 NGZ = 20
dimension x,y,z NGXF= 60 NGYF= 60 NGZF= 40
support grid NGXF= 60 NGYF= 60 NGZF= 40
ions per type = 2 4
NGX,Y,Z is equivalent to a cutoff of 11.95, 11.95, 12.47 a.u.
NGXF,Y,Z is equivalent to a cutoff of 23.90, 23.90, 24.94 a.u.
SYSTEM = (SiO2)2 (P4_2/mnm) ~ (COD
POSCAR = (SiO2)2 (P4_2/mnm) ~ (COD #1544732) (s
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 7.61 7.61 4.86*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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 = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 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= -0.398E-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; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.02 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 = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.13E-06 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 = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F 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 = MK GGA type
LEXCH = 43 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
vdW DFT:
LUSE_VDW = T switch on vdW DFT
IVDW_NL = 1 kernel type
LSPIN_VDW = F use spin-polarized vdW DFT
Zab_VDW =-.8491 correlation parameter
PARAM1 =0.1234
PARAM2 =1.0000
PARAM3 =0.0000
-- rVV10 --
BPARAM = 6.3000
CPARAM = 0.0093
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated 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
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)
Gauss-broadening in eV SIGMA = 0.02
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
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
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.002
0.03422712 0.00000000 0.00000000 0.009
0.06845423 0.00000000 0.00000000 0.009
0.10268135 0.00000000 0.00000000 0.009
0.03422712 0.03422712 0.00000000 0.009
0.06845423 0.03422712 0.00000000 0.018
0.10268135 0.03422712 0.00000000 0.018
0.06845423 0.06845423 0.00000000 0.009
0.10268135 0.06845423 0.00000000 0.018
0.10268135 0.10268135 0.00000000 0.009
0.00000000 0.00000000 0.04167240 0.005
0.03422712 0.00000000 0.04167240 0.018
0.06845423 0.00000000 0.04167240 0.018
0.10268135 0.00000000 0.04167240 0.018
0.03422712 0.03422712 0.04167240 0.018
0.06845423 0.03422712 0.04167240 0.036
0.10268135 0.03422712 0.04167240 0.036
0.06845423 0.06845423 0.04167240 0.018
0.10268135 0.06845423 0.04167240 0.036
0.10268135 0.10268135 0.04167240 0.018
0.00000000 0.00000000 0.08334479 0.005
0.03422712 0.00000000 0.08334479 0.018
0.06845423 0.00000000 0.08334479 0.018
0.10268135 0.00000000 0.08334479 0.018
0.03422712 0.03422712 0.08334479 0.018
0.06845423 0.03422712 0.08334479 0.036
0.10268135 0.03422712 0.08334479 0.036
0.06845423 0.06845423 0.08334479 0.018
0.10268135 0.06845423 0.08334479 0.036
0.10268135 0.10268135 0.08334479 0.018
0.00000000 0.00000000 0.12501719 0.005
0.03422712 0.00000000 0.12501719 0.018
0.06845423 0.00000000 0.12501719 0.018
0.10268135 0.00000000 0.12501719 0.018
0.03422712 0.03422712 0.12501719 0.018
0.06845423 0.03422712 0.12501719 0.036
0.10268135 0.03422712 0.12501719 0.036
0.06845423 0.06845423 0.12501719 0.018
0.10268135 0.06845423 0.12501719 0.036
0.10268135 0.10268135 0.12501719 0.018
0.00000000 0.00000000 0.16668959 0.005
0.03422712 0.00000000 0.16668959 0.018
0.06845423 0.00000000 0.16668959 0.018
0.10268135 0.00000000 0.16668959 0.018
0.03422712 0.03422712 0.16668959 0.018
0.06845423 0.03422712 0.16668959 0.036
0.10268135 0.03422712 0.16668959 0.036
0.06845423 0.06845423 0.16668959 0.018
0.10268135 0.06845423 0.16668959 0.036
0.10268135 0.10268135 0.16668959 0.018
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.002
0.14285714 0.00000000 0.00000000 0.009
0.28571429 0.00000000 0.00000000 0.009
0.42857143 0.00000000 0.00000000 0.009
0.14285714 0.14285714 0.00000000 0.009
0.28571429 0.14285714 0.00000000 0.018
0.42857143 0.14285714 0.00000000 0.018
0.28571429 0.28571429 0.00000000 0.009
0.42857143 0.28571429 0.00000000 0.018
0.42857143 0.42857143 0.00000000 0.009
0.00000000 0.00000000 0.11111111 0.005
0.14285714 0.00000000 0.11111111 0.018
0.28571429 0.00000000 0.11111111 0.018
0.42857143 0.00000000 0.11111111 0.018
0.14285714 0.14285714 0.11111111 0.018
0.28571429 0.14285714 0.11111111 0.036
0.42857143 0.14285714 0.11111111 0.036
0.28571429 0.28571429 0.11111111 0.018
0.42857143 0.28571429 0.11111111 0.036
0.42857143 0.42857143 0.11111111 0.018
0.00000000 0.00000000 0.22222222 0.005
0.14285714 0.00000000 0.22222222 0.018
0.28571429 0.00000000 0.22222222 0.018
0.42857143 0.00000000 0.22222222 0.018
0.14285714 0.14285714 0.22222222 0.018
0.28571429 0.14285714 0.22222222 0.036
0.42857143 0.14285714 0.22222222 0.036
0.28571429 0.28571429 0.22222222 0.018
0.42857143 0.28571429 0.22222222 0.036
0.42857143 0.42857143 0.22222222 0.018
0.00000000 0.00000000 0.33333333 0.005
0.14285714 0.00000000 0.33333333 0.018
0.28571429 0.00000000 0.33333333 0.018
0.42857143 0.00000000 0.33333333 0.018
0.14285714 0.14285714 0.33333333 0.018
0.28571429 0.14285714 0.33333333 0.036
0.42857143 0.14285714 0.33333333 0.036
0.28571429 0.28571429 0.33333333 0.018
0.42857143 0.28571429 0.33333333 0.036
0.42857143 0.42857143 0.33333333 0.018
0.00000000 0.00000000 0.44444444 0.005
0.14285714 0.00000000 0.44444444 0.018
0.28571429 0.00000000 0.44444444 0.018
0.42857143 0.00000000 0.44444444 0.018
0.14285714 0.14285714 0.44444444 0.018
0.28571429 0.14285714 0.44444444 0.036
0.42857143 0.14285714 0.44444444 0.036
0.28571429 0.28571429 0.44444444 0.018
0.42857143 0.28571429 0.44444444 0.036
0.42857143 0.42857143 0.44444444 0.018
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: 1161
k-point 2 : 0.1429 0.0000 0.0000 plane waves: 1173
k-point 3 : 0.2857 0.0000 0.0000 plane waves: 1167
k-point 4 : 0.4286 0.0000 0.0000 plane waves: 1170
k-point 5 : 0.1429 0.1429 0.0000 plane waves: 1187
k-point 6 : 0.2857 0.1429 0.0000 plane waves: 1175
k-point 7 : 0.4286 0.1429 0.0000 plane waves: 1176
k-point 8 : 0.2857 0.2857 0.0000 plane waves: 1181
k-point 9 : 0.4286 0.2857 0.0000 plane waves: 1180
k-point 10 : 0.4286 0.4286 0.0000 plane waves: 1176
k-point 11 : 0.0000 0.0000 0.1111 plane waves: 1173
k-point 12 : 0.1429 0.0000 0.1111 plane waves: 1170
k-point 13 : 0.2857 0.0000 0.1111 plane waves: 1178
k-point 14 : 0.4286 0.0000 0.1111 plane waves: 1170
k-point 15 : 0.1429 0.1429 0.1111 plane waves: 1166
k-point 16 : 0.2857 0.1429 0.1111 plane waves: 1176
k-point 17 : 0.4286 0.1429 0.1111 plane waves: 1171
k-point 18 : 0.2857 0.2857 0.1111 plane waves: 1179
k-point 19 : 0.4286 0.2857 0.1111 plane waves: 1176
k-point 20 : 0.4286 0.4286 0.1111 plane waves: 1178
k-point 21 : 0.0000 0.0000 0.2222 plane waves: 1178
k-point 22 : 0.1429 0.0000 0.2222 plane waves: 1173
k-point 23 : 0.2857 0.0000 0.2222 plane waves: 1189
k-point 24 : 0.4286 0.0000 0.2222 plane waves: 1185
k-point 25 : 0.1429 0.1429 0.2222 plane waves: 1173
k-point 26 : 0.2857 0.1429 0.2222 plane waves: 1176
k-point 27 : 0.4286 0.1429 0.2222 plane waves: 1176
k-point 28 : 0.2857 0.2857 0.2222 plane waves: 1173
k-point 29 : 0.4286 0.2857 0.2222 plane waves: 1176
k-point 30 : 0.4286 0.4286 0.2222 plane waves: 1182
k-point 31 : 0.0000 0.0000 0.3333 plane waves: 1174
k-point 32 : 0.1429 0.0000 0.3333 plane waves: 1188
k-point 33 : 0.2857 0.0000 0.3333 plane waves: 1185
k-point 34 : 0.4286 0.0000 0.3333 plane waves: 1187
k-point 35 : 0.1429 0.1429 0.3333 plane waves: 1186
k-point 36 : 0.2857 0.1429 0.3333 plane waves: 1182
k-point 37 : 0.4286 0.1429 0.3333 plane waves: 1182
k-point 38 : 0.2857 0.2857 0.3333 plane waves: 1178
k-point 39 : 0.4286 0.2857 0.3333 plane waves: 1176
k-point 40 : 0.4286 0.4286 0.3333 plane waves: 1168
k-point 41 : 0.0000 0.0000 0.4444 plane waves: 1186
k-point 42 : 0.1429 0.0000 0.4444 plane waves: 1195
k-point 43 : 0.2857 0.0000 0.4444 plane waves: 1186
k-point 44 : 0.4286 0.0000 0.4444 plane waves: 1190
k-point 45 : 0.1429 0.1429 0.4444 plane waves: 1197
k-point 46 : 0.2857 0.1429 0.4444 plane waves: 1189
k-point 47 : 0.4286 0.1429 0.4444 plane waves: 1174
k-point 48 : 0.2857 0.2857 0.4444 plane waves: 1177
k-point 49 : 0.4286 0.2857 0.4444 plane waves: 1178
k-point 50 : 0.4286 0.4286 0.4444 plane waves: 1176
maximum and minimum number of plane-waves per node : 1197 1161
maximum number of plane-waves: 1197
maximum index in each direction:
IXMAX= 7 IYMAX= 7 IZMAX= 4
IXMIN= -8 IYMIN= -8 IZMIN= -5
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 32 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
NGZ is ok and might be reduce to 20
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 46974. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 7795. kBytes
fftplans : 1347. kBytes
grid : 2822. kBytes
one-center: 18. kBytes
wavefun : 4992. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 9
(NGX = 60 NGY = 60 NGZ = 40)
gives a total of 2025 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 32.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 3163 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.493
Maximum number of real-space cells 2x 2x 4
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
vdW kernel read from vdw_kernel.bindat
0.0000 0.2424 0.5071 0.7962 1.1119 1.4567 1.8333 2.2446 2.6937 3.1842
3.7199 4.3049 4.9438 5.6415 6.4036 7.2358 8.1446 9.1372 10.2212 11.4050
12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
34.3669 37.7748 41.4965 45.5611 50.0000
--------------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1717466E+03 (-0.1790364E+04)
number of electron 32.0000000 magnetization
augmentation part 32.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72152263
PAW double counting = 1565.56558556 -1533.37122964
entropy T*S EENTRO = -0.00044757
eigenvalues EBANDS = 140.33037321
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.74662179 eV
energy without entropy = 171.74706936 energy(sigma->0) = 171.74684558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2684
total energy-change (2. order) :-0.2080030E+03 (-0.2000553E+03)
number of electron 32.0000000 magnetization
augmentation part 32.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72152263
PAW double counting = 1565.56558556 -1533.37122964
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -67.67311558
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.25641944 eV
energy without entropy = -36.25641944 energy(sigma->0) = -36.25641944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.6811992E+01 (-0.6793449E+01)
number of electron 32.0000000 magnetization
augmentation part 32.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72152263
PAW double counting = 1565.56558556 -1533.37122964
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -74.48510723
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.06841108 eV
energy without entropy = -43.06841108 energy(sigma->0) = -43.06841108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2372
total energy-change (2. order) :-0.5305651E-01 (-0.5299090E-01)
number of electron 32.0000000 magnetization
augmentation part 32.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72152263
PAW double counting = 1565.56558556 -1533.37122964
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -74.53816374
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.12146759 eV
energy without entropy = -43.12146759 energy(sigma->0) = -43.12146759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2332
total energy-change (2. order) :-0.6172720E-03 (-0.6171718E-03)
number of electron 31.9999959 magnetization
augmentation part 2.9251858 magnetization
Broyden mixing:
rms(total) = 0.17528E+01 rms(broyden)= 0.17523E+01
rms(prec ) = 0.31904E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -374.90274148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.72152263
PAW double counting = 1565.56558556 -1533.37122964
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -74.53878101
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.12208486 eV
energy without entropy = -43.12208486 energy(sigma->0) = -43.12208486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2236
total energy-change (2. order) : 0.4782870E+01 (-0.1888402E+01)
number of electron 31.9999964 magnetization
augmentation part 2.4458753 magnetization
Broyden mixing:
rms(total) = 0.79784E+00 rms(broyden)= 0.79750E+00
rms(prec ) = 0.95577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1763
1.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -428.03903036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.64145279
PAW double counting = 2474.64900141 -2443.70350543
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -19.29069201
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.33921453 eV
energy without entropy = -38.33921453 energy(sigma->0) = -38.33921453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.2044747E-01 (-0.5729534E-01)
number of electron 31.9999964 magnetization
augmentation part 2.3944954 magnetization
Broyden mixing:
rms(total) = 0.30295E+00 rms(broyden)= 0.30290E+00
rms(prec ) = 0.40705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.2718 1.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -434.96222723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.23956304
PAW double counting = 3430.41362528 -3399.55876156
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -12.89542060
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.35966200 eV
energy without entropy = -38.35966200 energy(sigma->0) = -38.35966200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2252
total energy-change (2. order) :-0.1187177E-01 (-0.2063162E-02)
number of electron 31.9999964 magnetization
augmentation part 2.4037944 magnetization
Broyden mixing:
rms(total) = 0.10791E+00 rms(broyden)= 0.10791E+00
rms(prec ) = 0.15626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
1.0914 1.0914 2.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -435.79188577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.38206323
PAW double counting = 3942.72221793 -3911.89981143
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -12.18767680
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.37153377 eV
energy without entropy = -38.37153377 energy(sigma->0) = -38.37153377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.4974360E-02 (-0.7586748E-03)
number of electron 31.9999964 magnetization
augmentation part 2.4003822 magnetization
Broyden mixing:
rms(total) = 0.22207E-01 rms(broyden)= 0.22206E-01
rms(prec ) = 0.23550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
1.0625 1.0625 2.5917 2.5917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -437.71209889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.58373365
PAW double counting = 4271.66731015 -4240.89765478
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10.42135733
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.37650813 eV
energy without entropy = -38.37650813 energy(sigma->0) = -38.37650813
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.1723112E-03 (-0.4885076E-04)
number of electron 31.9999964 magnetization
augmentation part 2.3988466 magnetization
Broyden mixing:
rms(total) = 0.43667E-02 rms(broyden)= 0.43648E-02
rms(prec ) = 0.74070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
2.7124 2.4457 1.0638 1.0638 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 75.41615065
Ewald energy TEWEN = -1740.32734506
-Hartree energ DENC = -437.91270240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.59862243
PAW double counting = 4201.82624972 -4171.06059049
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -10.23181879
atomic energy EATOM = 1942.31475349
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38.37668044 eV
energy without entropy = -38.37668044 energy(sigma->0) = -38.37668044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------