vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.18 22:20:02
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 = response tensor Si25BC7N8O31H31 B(N-C-Si)(NH)2, from job 1773
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 3
NELMIN = 2
EDIFF = 1.0e-07
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = -5
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.82
NPAR = 4
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE B 06Sep2000
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
PAW_PBE B 06Sep2000 :
energy of atom 1 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
POSCAR: response tensor Si25BC7N8O31H31 B(N-C-Si
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 0.010 0.657 0.010- 4 1.71 3 1.73 2 1.73 7 1.79 11 1.79 12 1.79
2 0.010 0.010 0.657- 5 1.71 3 1.73 1 1.73 8 1.79 10 1.79 12 1.79
3 0.657 0.010 0.010- 6 1.71 1 1.73 2 1.73 9 1.79 11 1.79 10 1.79
4 0.990 0.343 0.990- 1 1.71 6 1.73 5 1.73 10 1.79 8 1.79 9 1.79
5 0.990 0.990 0.343- 2 1.71 4 1.73 6 1.73 11 1.79 9 1.79 7 1.79
6 0.343 0.990 0.990- 3 1.71 4 1.73 5 1.73 12 1.79 8 1.79 7 1.79
7 0.221 0.632 0.221- 11 1.78 12 1.78 1 1.79 5 1.79 6 1.79
8 0.221 0.221 0.632- 10 1.78 12 1.78 2 1.79 4 1.79 6 1.79
9 0.632 0.221 0.221- 11 1.78 10 1.78 3 1.79 5 1.79 4 1.79
10 0.779 0.368 0.779- 8 1.78 9 1.78 4 1.79 2 1.79 3 1.79
11 0.779 0.779 0.368- 7 1.78 9 1.78 5 1.79 3 1.79 1 1.79
12 0.368 0.779 0.779- 8 1.78 7 1.78 6 1.79 2 1.79 1 1.79
LATTYP: Found a trigonal (rhomboedric) cell.
ALAT = 5.0570002015
COS(alpha) = 0.5290308851
Lattice vectors:
A1 = ( 2.4539979000, 1.4168163500, 4.1885291900)
A2 = ( -2.4539979000, 1.4168163500, 4.1885291900)
A3 = ( 0.0000000000, -2.8336327000, 4.1885291900)
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
trigonal (rhombohedral) supercell.
Subroutine GETGRP returns: Found 12 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 12 trial point group operations.
The static configuration has the point symmetry D_3d.
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
trigonal (rhombohedral) supercell.
Subroutine GETGRP returns: Found 12 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 12 trial point group operations.
The dynamic configuration has the point symmetry D_3d.
Subroutine INISYM returns: Found 12 space group operations
(whereof 12 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 87.3777
direct lattice vectors reciprocal lattice vectors
2.453997900 1.416816350 4.188529190 0.203749156 0.117634630 0.079582431
-2.453997900 1.416816350 4.188529190 -0.203749156 0.117634630 0.079582431
0.000000000 -2.833632700 4.188529190 0.000000000 -0.235269259 0.079582431
length of vectors
5.057000202 5.057000202 5.057000203 0.248364627 0.248364627 0.248364626
position of ions in fractional coordinates (direct lattice)
0.010400000 0.657300000 0.010400000
0.010400000 0.010400000 0.657300000
0.657300000 0.010400000 0.010400000
0.989600000 0.342700000 0.989600000
0.989600000 0.989600000 0.342700000
0.342700000 0.989600000 0.989600000
0.220599990 0.632299990 0.220599990
0.220599990 0.220599990 0.632299990
0.632299990 0.220599990 0.220599990
0.779400010 0.367700010 0.779400010
0.779400010 0.779400010 0.367700010
0.367700010 0.779400010 0.779400010
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 8 8 8
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025468644 0.014704329 0.009947804 0.125000000 -0.000000000 0.000000000
-0.025468644 0.014704329 0.009947804 -0.000000000 0.125000000 0.000000000
0.000000000 -0.029408657 0.009947804 0.000000000 0.000000000 0.125000000
Length of vectors
0.031045578 0.031045578 0.031045578
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
TETIRR: Found 256 inequivalent tetrahedra from 3072
Subroutine IBZKPT returns following result:
===========================================
Found 65 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.125000 -0.000000 0.000000 6.000000
0.250000 -0.000000 0.000000 6.000000
0.375000 -0.000000 -0.000000 6.000000
0.500000 -0.000000 0.000000 3.000000
0.125000 0.125000 0.000000 6.000000
0.250000 0.125000 -0.000000 12.000000
0.375000 0.125000 0.000000 12.000000
0.500000 0.125000 -0.000000 12.000000
-0.375000 0.125000 0.000000 12.000000
-0.250000 0.125000 0.000000 12.000000
-0.125000 0.125000 0.000000 6.000000
0.250000 0.250000 0.000000 6.000000
0.375000 0.250000 -0.000000 12.000000
0.500000 0.250000 -0.000000 12.000000
-0.375000 0.250000 0.000000 12.000000
-0.250000 0.250000 0.000000 6.000000
0.375000 0.375000 -0.000000 6.000000
0.500000 0.375000 -0.000000 12.000000
-0.375000 0.375000 0.000000 6.000000
0.500000 0.500000 0.000000 3.000000
0.125000 0.125000 0.125000 2.000000
0.250000 0.125000 0.125000 6.000000
0.375000 0.125000 0.125000 6.000000
0.500000 0.125000 0.125000 6.000000
-0.375000 0.125000 0.125000 6.000000
-0.250000 0.125000 0.125000 6.000000
-0.125000 0.125000 0.125000 6.000000
0.250000 0.250000 0.125000 6.000000
0.375000 0.250000 0.125000 12.000000
0.500000 0.250000 0.125000 12.000000
-0.375000 0.250000 0.125000 12.000000
-0.250000 0.250000 0.125000 12.000000
-0.125000 0.250000 0.125000 12.000000
0.375000 0.375000 0.125000 6.000000
0.500000 0.375000 0.125000 12.000000
-0.375000 0.375000 0.125000 12.000000
-0.250000 0.375000 0.125000 12.000000
-0.125000 0.375000 0.125000 12.000000
0.500000 0.500000 0.125000 6.000000
-0.375000 0.500000 0.125000 12.000000
-0.250000 0.500000 0.125000 12.000000
-0.125000 0.500000 0.125000 6.000000
-0.375000 -0.375000 0.125000 6.000000
-0.250000 -0.375000 0.125000 12.000000
-0.250000 -0.250000 0.125000 6.000000
0.250000 0.250000 0.250000 2.000000
0.375000 0.250000 0.250000 6.000000
0.500000 0.250000 0.250000 6.000000
-0.375000 0.250000 0.250000 6.000000
-0.250000 0.250000 0.250000 6.000000
0.375000 0.375000 0.250000 6.000000
0.500000 0.375000 0.250000 12.000000
-0.375000 0.375000 0.250000 12.000000
-0.250000 0.375000 0.250000 12.000000
0.500000 0.500000 0.250000 6.000000
-0.375000 0.500000 0.250000 12.000000
-0.250000 0.500000 0.250000 6.000000
-0.375000 -0.375000 0.250000 6.000000
0.375000 0.375000 0.375000 2.000000
0.500000 0.375000 0.375000 6.000000
-0.375000 0.375000 0.375000 6.000000
0.500000 0.500000 0.375000 6.000000
-0.375000 0.500000 0.375000 6.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025469 0.014704 0.009948 6.000000
0.050937 0.029409 0.019896 6.000000
0.076406 0.044113 0.029843 6.000000
0.101875 0.058817 0.039791 3.000000
0.000000 0.029409 0.019896 6.000000
0.025469 0.044113 0.029843 12.000000
0.050937 0.058817 0.039791 12.000000
0.076406 0.073522 0.049739 12.000000
-0.101875 -0.029409 -0.019896 12.000000
-0.076406 -0.014704 -0.009948 12.000000
-0.050937 0.000000 0.000000 6.000000
0.000000 0.058817 0.039791 6.000000
0.025469 0.073522 0.049739 12.000000
0.050937 0.088226 0.059687 12.000000
-0.127343 -0.014704 -0.009948 12.000000
-0.101875 0.000000 0.000000 6.000000
0.000000 0.088226 0.059687 6.000000
0.025469 0.102930 0.069635 12.000000
-0.152812 0.000000 0.000000 6.000000
0.000000 0.117635 0.079582 3.000000
0.000000 0.000000 0.029843 2.000000
0.025469 0.014704 0.039791 6.000000
0.050937 0.029409 0.049739 6.000000
0.076406 0.044113 0.059687 6.000000
-0.101875 -0.058817 -0.009948 6.000000
-0.076406 -0.044113 0.000000 6.000000
-0.050937 -0.029409 0.009948 6.000000
0.000000 0.029409 0.049739 6.000000
0.025469 0.044113 0.059687 12.000000
0.050937 0.058817 0.069635 12.000000
-0.127343 -0.044113 0.000000 12.000000
-0.101875 -0.029409 0.009948 12.000000
-0.076406 -0.014704 0.019896 12.000000
0.000000 0.058817 0.069635 6.000000
0.025469 0.073522 0.079582 12.000000
-0.152812 -0.029409 0.009948 12.000000
-0.127343 -0.014704 0.019896 12.000000
-0.101875 0.000000 0.029843 12.000000
0.000000 0.088226 0.089530 6.000000
-0.178281 -0.014704 0.019896 12.000000
-0.152812 0.000000 0.029843 12.000000
-0.127343 0.014704 0.039791 6.000000
0.000000 -0.117635 -0.049739 6.000000
0.025469 -0.102930 -0.039791 12.000000
0.000000 -0.088226 -0.029843 6.000000
0.000000 0.000000 0.059687 2.000000
0.025469 0.014704 0.069635 6.000000
0.050937 0.029409 0.079582 6.000000
-0.127343 -0.073522 0.009948 6.000000
-0.101875 -0.058817 0.019896 6.000000
0.000000 0.029409 0.079582 6.000000
0.025469 0.044113 0.089530 12.000000
-0.152812 -0.058817 0.019896 12.000000
-0.127343 -0.044113 0.029843 12.000000
0.000000 0.058817 0.099478 6.000000
-0.178281 -0.044113 0.029843 12.000000
-0.152812 -0.029409 0.039791 6.000000
0.000000 -0.147043 -0.039791 6.000000
0.000000 0.000000 0.089530 2.000000
0.025469 0.014704 0.099478 6.000000
-0.152812 -0.088226 0.029843 6.000000
0.000000 0.029409 0.109426 6.000000
-0.178281 -0.073522 0.039791 6.000000
0.000000 0.000000 0.119374 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 65 k-points in BZ NKDIM = 65 number of bands NBANDS= 28
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 21952
max r-space proj IRMAX = 1827 max aug-charges IRDMAX= 4117
dimension x,y,z NGX = 28 NGY = 28 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 56
support grid NGXF= 56 NGYF= 56 NGZF= 56
ions per type = 12
NGX,Y,Z is equivalent to a cutoff of 9.20, 9.20, 9.20 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.41, 18.41, 18.41 a.u.
SYSTEM = response tensor Si25BC7N8O31H31 B(N-C-Si
POSCAR = response tensor Si25BC7N8O31H31 B(N-C-Si
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal 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 = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 8.25 8.25 8.25*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 535.5 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-06 stopping-criterion for ELM
LREAL = T 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 = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 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= -0.584E-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 = 10.81
Ionic Valenz
ZVAL = 3.00
Atomic Wigner-Seitz radii
RWIGS = 0.82
virtual crystal weights
VCA = 1.00
NELECT = 36.0000 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 (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 = 0.89E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 7.28 49.14
Fermi-wavevector in a.u.,A,eV,Ry = 1.218173 2.302012 20.190289 1.483944
Thomas-Fermi vector in A = 2.353468
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 = -- GGA type
LEXCH = 8 internal setting for exchange type
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
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
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 10
real space projection 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 : 400.00
volume of cell : 87.38
direct lattice vectors reciprocal lattice vectors
2.453997900 1.416816350 4.188529190 0.203749156 0.117634630 0.079582431
-2.453997900 1.416816350 4.188529190 -0.203749156 0.117634630 0.079582431
0.000000000 -2.833632700 4.188529190 0.000000000 -0.235269259 0.079582431
length of vectors
5.057000202 5.057000202 5.057000203 0.248364627 0.248364627 0.248364626
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.002
0.02546864 0.01470433 0.00994780 0.012
0.05093729 0.02940866 0.01989561 0.012
0.07640593 0.04411299 0.02984341 0.012
0.10187458 0.05881731 0.03979122 0.006
0.00000000 0.02940866 0.01989561 0.012
0.02546864 0.04411299 0.02984341 0.023
0.05093729 0.05881731 0.03979122 0.023
0.07640593 0.07352164 0.04973902 0.023
-0.10187458 -0.02940866 -0.01989561 0.023
-0.07640593 -0.01470433 -0.00994780 0.023
-0.05093729 0.00000000 0.00000000 0.012
0.00000000 0.05881731 0.03979122 0.012
0.02546864 0.07352164 0.04973902 0.023
0.05093729 0.08822597 0.05968682 0.023
-0.12734322 -0.01470433 -0.00994780 0.023
-0.10187458 0.00000000 0.00000000 0.012
0.00000000 0.08822597 0.05968682 0.012
0.02546864 0.10293030 0.06963463 0.023
-0.15281187 0.00000000 0.00000000 0.012
0.00000000 0.11763463 0.07958243 0.006
0.00000000 0.00000000 0.02984341 0.004
0.02546864 0.01470433 0.03979122 0.012
0.05093729 0.02940866 0.04973902 0.012
0.07640593 0.04411299 0.05968682 0.012
-0.10187458 -0.05881731 -0.00994780 0.012
-0.07640593 -0.04411299 0.00000000 0.012
-0.05093729 -0.02940866 0.00994780 0.012
0.00000000 0.02940866 0.04973902 0.012
0.02546864 0.04411299 0.05968682 0.023
0.05093729 0.05881731 0.06963463 0.023
-0.12734322 -0.04411299 0.00000000 0.023
-0.10187458 -0.02940866 0.00994780 0.023
-0.07640593 -0.01470433 0.01989561 0.023
0.00000000 0.05881731 0.06963463 0.012
0.02546864 0.07352164 0.07958243 0.023
-0.15281187 -0.02940866 0.00994780 0.023
-0.12734322 -0.01470433 0.01989561 0.023
-0.10187458 0.00000000 0.02984341 0.023
0.00000000 0.08822597 0.08953023 0.012
-0.17828051 -0.01470433 0.01989561 0.023
-0.15281187 0.00000000 0.02984341 0.023
-0.12734322 0.01470433 0.03979122 0.012
0.00000000 -0.11763463 -0.04973902 0.012
0.02546864 -0.10293030 -0.03979122 0.023
0.00000000 -0.08822597 -0.02984341 0.012
0.00000000 0.00000000 0.05968682 0.004
0.02546864 0.01470433 0.06963463 0.012
0.05093729 0.02940866 0.07958243 0.012
-0.12734322 -0.07352164 0.00994780 0.012
-0.10187458 -0.05881731 0.01989561 0.012
0.00000000 0.02940866 0.07958243 0.012
0.02546864 0.04411299 0.08953023 0.023
-0.15281187 -0.05881731 0.01989561 0.023
-0.12734322 -0.04411299 0.02984341 0.023
0.00000000 0.05881731 0.09947804 0.012
-0.17828051 -0.04411299 0.02984341 0.023
-0.15281187 -0.02940866 0.03979122 0.012
0.00000000 -0.14704329 -0.03979122 0.012
0.00000000 0.00000000 0.08953023 0.004
0.02546864 0.01470433 0.09947804 0.012
-0.15281187 -0.08822597 0.02984341 0.012
0.00000000 0.02940866 0.10942584 0.012
-0.17828051 -0.07352164 0.03979122 0.012
0.00000000 0.00000000 0.11937365 0.002
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.002
0.12500000 -0.00000000 0.00000000 0.012
0.25000000 -0.00000000 0.00000000 0.012
0.37500000 -0.00000000 -0.00000000 0.012
0.50000000 -0.00000000 0.00000000 0.006
0.12500000 0.12500000 0.00000000 0.012
0.25000000 0.12500000 -0.00000000 0.023
0.37500000 0.12500000 0.00000000 0.023
0.50000000 0.12500000 -0.00000000 0.023
-0.37500000 0.12500000 0.00000000 0.023
-0.25000000 0.12500000 0.00000000 0.023
-0.12500000 0.12500000 0.00000000 0.012
0.25000000 0.25000000 0.00000000 0.012
0.37500000 0.25000000 -0.00000000 0.023
0.50000000 0.25000000 -0.00000000 0.023
-0.37500000 0.25000000 0.00000000 0.023
-0.25000000 0.25000000 0.00000000 0.012
0.37500000 0.37500000 -0.00000000 0.012
0.50000000 0.37500000 -0.00000000 0.023
-0.37500000 0.37500000 0.00000000 0.012
0.50000000 0.50000000 0.00000000 0.006
0.12500000 0.12500000 0.12500000 0.004
0.25000000 0.12500000 0.12500000 0.012
0.37500000 0.12500000 0.12500000 0.012
0.50000000 0.12500000 0.12500000 0.012
-0.37500000 0.12500000 0.12500000 0.012
-0.25000000 0.12500000 0.12500000 0.012
-0.12500000 0.12500000 0.12500000 0.012
0.25000000 0.25000000 0.12500000 0.012
0.37500000 0.25000000 0.12500000 0.023
0.50000000 0.25000000 0.12500000 0.023
-0.37500000 0.25000000 0.12500000 0.023
-0.25000000 0.25000000 0.12500000 0.023
-0.12500000 0.25000000 0.12500000 0.023
0.37500000 0.37500000 0.12500000 0.012
0.50000000 0.37500000 0.12500000 0.023
-0.37500000 0.37500000 0.12500000 0.023
-0.25000000 0.37500000 0.12500000 0.023
-0.12500000 0.37500000 0.12500000 0.023
0.50000000 0.50000000 0.12500000 0.012
-0.37500000 0.50000000 0.12500000 0.023
-0.25000000 0.50000000 0.12500000 0.023
-0.12500000 0.50000000 0.12500000 0.012
-0.37500000 -0.37500000 0.12500000 0.012
-0.25000000 -0.37500000 0.12500000 0.023
-0.25000000 -0.25000000 0.12500000 0.012
0.25000000 0.25000000 0.25000000 0.004
0.37500000 0.25000000 0.25000000 0.012
0.50000000 0.25000000 0.25000000 0.012
-0.37500000 0.25000000 0.25000000 0.012
-0.25000000 0.25000000 0.25000000 0.012
0.37500000 0.37500000 0.25000000 0.012
0.50000000 0.37500000 0.25000000 0.023
-0.37500000 0.37500000 0.25000000 0.023
-0.25000000 0.37500000 0.25000000 0.023
0.50000000 0.50000000 0.25000000 0.012
-0.37500000 0.50000000 0.25000000 0.023
-0.25000000 0.50000000 0.25000000 0.012
-0.37500000 -0.37500000 0.25000000 0.012
0.37500000 0.37500000 0.37500000 0.004
0.50000000 0.37500000 0.37500000 0.012
-0.37500000 0.37500000 0.37500000 0.012
0.50000000 0.50000000 0.37500000 0.012
-0.37500000 0.50000000 0.37500000 0.012
0.50000000 0.50000000 0.50000000 0.002
position of ions in fractional coordinates (direct lattice)
0.01040000 0.65730000 0.01040000
0.01040000 0.01040000 0.65730000
0.65730000 0.01040000 0.01040000
0.98960000 0.34270000 0.98960000
0.98960000 0.98960000 0.34270000
0.34270000 0.98960000 0.98960000
0.22059999 0.63229999 0.22059999
0.22059999 0.22059999 0.63229999
0.63229999 0.22059999 0.22059999
0.77940001 0.36770001 0.77940001
0.77940001 0.77940001 0.36770001
0.36770001 0.77940001 0.77940001
position of ions in cartesian coordinates (Angst):
-1.58749124 0.91653850 2.84024164
0.00000000 -1.83307699 2.84024164
1.58749124 0.91653850 2.84024164
1.58749124 -0.91653850 9.72534593
0.00000000 1.83307699 9.72534593
-1.58749124 -0.91653850 9.72534593
-1.01031094 0.58330329 4.49638596
0.00000000 -1.16660658 4.49638596
1.01031094 0.58330329 4.49638596
1.01031094 -0.58330329 8.06920161
0.00000000 1.16660658 8.06920161
-1.01031094 -0.58330329 8.06920161
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1549
k-point 2 : 0.1250-0.0000 0.0000 plane waves: 1584
k-point 3 : 0.2500-0.0000 0.0000 plane waves: 1587
k-point 4 : 0.3750-0.0000-0.0000 plane waves: 1577
k-point 5 : 0.5000-0.0000 0.0000 plane waves: 1566
k-point 6 : 0.1250 0.1250 0.0000 plane waves: 1585
k-point 7 : 0.2500 0.1250-0.0000 plane waves: 1584
k-point 8 : 0.3750 0.1250 0.0000 plane waves: 1585
k-point 9 : 0.5000 0.1250-0.0000 plane waves: 1582
k-point 10 : -0.3750 0.1250 0.0000 plane waves: 1586
k-point 11 : -0.2500 0.1250 0.0000 plane waves: 1593
k-point 12 : -0.1250 0.1250 0.0000 plane waves: 1588
k-point 13 : 0.2500 0.2500 0.0000 plane waves: 1576
k-point 14 : 0.3750 0.2500-0.0000 plane waves: 1593
k-point 15 : 0.5000 0.2500-0.0000 plane waves: 1587
k-point 16 : -0.3750 0.2500 0.0000 plane waves: 1595
k-point 17 : -0.2500 0.2500 0.0000 plane waves: 1590
k-point 18 : 0.3750 0.3750-0.0000 plane waves: 1589
k-point 19 : 0.5000 0.3750-0.0000 plane waves: 1595
k-point 20 : -0.3750 0.3750 0.0000 plane waves: 1600
k-point 21 : 0.5000 0.5000 0.0000 plane waves: 1588
k-point 22 : 0.1250 0.1250 0.1250 plane waves: 1570
k-point 23 : 0.2500 0.1250 0.1250 plane waves: 1582
k-point 24 : 0.3750 0.1250 0.1250 plane waves: 1586
k-point 25 : 0.5000 0.1250 0.1250 plane waves: 1572
k-point 26 : -0.3750 0.1250 0.1250 plane waves: 1575
k-point 27 : -0.2500 0.1250 0.1250 plane waves: 1591
k-point 28 : -0.1250 0.1250 0.1250 plane waves: 1589
k-point 29 : 0.2500 0.2500 0.1250 plane waves: 1569
k-point 30 : 0.3750 0.2500 0.1250 plane waves: 1582
k-point 31 : 0.5000 0.2500 0.1250 plane waves: 1583
k-point 32 : -0.3750 0.2500 0.1250 plane waves: 1590
k-point 33 : -0.2500 0.2500 0.1250 plane waves: 1587
k-point 34 : -0.1250 0.2500 0.1250 plane waves: 1592
k-point 35 : 0.3750 0.3750 0.1250 plane waves: 1578
k-point 36 : 0.5000 0.3750 0.1250 plane waves: 1591
k-point 37 : -0.3750 0.3750 0.1250 plane waves: 1600
k-point 38 : -0.2500 0.3750 0.1250 plane waves: 1586
k-point 39 : -0.1250 0.3750 0.1250 plane waves: 1594
k-point 40 : 0.5000 0.5000 0.1250 plane waves: 1592
k-point 41 : -0.3750 0.5000 0.1250 plane waves: 1596
k-point 42 : -0.2500 0.5000 0.1250 plane waves: 1587
k-point 43 : -0.1250 0.5000 0.1250 plane waves: 1580
k-point 44 : -0.3750-0.3750 0.1250 plane waves: 1600
k-point 45 : -0.2500-0.3750 0.1250 plane waves: 1592
k-point 46 : -0.2500-0.2500 0.1250 plane waves: 1590
k-point 47 : 0.2500 0.2500 0.2500 plane waves: 1550
k-point 48 : 0.3750 0.2500 0.2500 plane waves: 1566
k-point 49 : 0.5000 0.2500 0.2500 plane waves: 1577
k-point 50 : -0.3750 0.2500 0.2500 plane waves: 1587
k-point 51 : -0.2500 0.2500 0.2500 plane waves: 1599
k-point 52 : 0.3750 0.3750 0.2500 plane waves: 1568
k-point 53 : 0.5000 0.3750 0.2500 plane waves: 1584
k-point 54 : -0.3750 0.3750 0.2500 plane waves: 1578
k-point 55 : -0.2500 0.3750 0.2500 plane waves: 1587
k-point 56 : 0.5000 0.5000 0.2500 plane waves: 1579
k-point 57 : -0.3750 0.5000 0.2500 plane waves: 1587
k-point 58 : -0.2500 0.5000 0.2500 plane waves: 1588
k-point 59 : -0.3750-0.3750 0.2500 plane waves: 1587
k-point 60 : 0.3750 0.3750 0.3750 plane waves: 1574
k-point 61 : 0.5000 0.3750 0.3750 plane waves: 1580
k-point 62 : -0.3750 0.3750 0.3750 plane waves: 1582
k-point 63 : 0.5000 0.5000 0.3750 plane waves: 1586
k-point 64 : -0.3750 0.5000 0.3750 plane waves: 1582
k-point 65 : 0.5000 0.5000 0.5000 plane waves: 1586
maximum and minimum number of plane-waves per node : 1600 1549
maximum number of plane-waves: 1600
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 8
IXMIN= -8 IYMIN= -8 IZMIN= -8
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 to avoid them
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 48867. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1818. kBytes
fftplans : 1619. kBytes
grid : 3048. kBytes
one-center: 36. kBytes
wavefun : 12346. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 17 NGY = 17 NGZ = 17
(NGX = 56 NGY = 56 NGZ = 56)
gives a total of 4913 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 36.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1730
Maximum index for augmentation-charges 968 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.399
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
BZINTS: Fermi energy: 12.747237; 36.000000 electrons
Band energy: 0.781682E+02; BLOECHL correction: -0.184267
eigenvalue-minimisations : 3640
total energy-change (2. order) : 0.5515551E+02 (-0.1440968E+04)
number of electron 36.0000000 magnetization
augmentation part 36.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 113.37555759
Ewald energy TEWEN = -1006.23762608
-Hartree energ DENC = -81.66703007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.23302319
PAW double counting = 521.99838607 -511.73454670
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = 78.16815619
atomic energy EATOM = 854.01958629
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.15550649 eV
energy without entropy = 55.15550649 energy(sigma->0) = 55.15550649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------