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 2024.10.19 12:53:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
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 = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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
POTCAR: PAW_PBE C 08Apr2002
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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
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 0.628 0.589 0.489- 3 1.63 2 1.64 4 1.64 5 1.64
2 0.687 0.734 0.440- 6 1.42 1 1.64
3 0.679 0.570 0.643- 7 1.42 1 1.63
4 0.692 0.467 0.401- 8 1.45 1 1.64
5 0.464 0.583 0.480- 9 1.49 1 1.64
6 0.659 0.803 0.319- 11 1.10 10 1.10 12 1.10 2 1.42
7 0.701 0.672 0.738- 15 1.10 14 1.10 13 1.10 3 1.42
8 0.833 0.433 0.401- 17 1.10 18 1.11 16 1.11 4 1.45
9 0.359 0.656 0.557- 21 1.09 19 1.09 20 1.10 5 1.49
10 0.679 0.910 0.333- 6 1.10
11 0.553 0.790 0.291- 6 1.10
12 0.722 0.766 0.236- 6 1.10
13 0.610 0.688 0.800- 7 1.10
14 0.728 0.767 0.690- 7 1.10
15 0.783 0.640 0.804- 7 1.10
16 0.896 0.516 0.364- 8 1.11
17 0.850 0.346 0.335- 8 1.10
18 0.869 0.406 0.502- 8 1.11
19 0.357 0.625 0.662- 9 1.09
20 0.261 0.630 0.515- 9 1.10
21 0.379 0.763 0.548- 9 1.09
22 0.320 0.311 0.604- 24 1.01
23 0.378 0.433 0.504- 24 1.06
24 0.294 0.376 0.532- 22 1.01 23 1.06
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.628128550 0.589434380 0.489068140
0.687228740 0.734458470 0.440183420
0.678501760 0.569532200 0.642788830
0.691839940 0.466594640 0.400768330
0.464153380 0.583297430 0.479881890
0.658942990 0.802950610 0.318796080
0.700688330 0.672122810 0.738235710
0.832509560 0.433089880 0.400979890
0.359484950 0.656130000 0.556776750
0.678923160 0.910396740 0.332820060
0.553301700 0.790110730 0.290774670
0.722212090 0.766217720 0.236076870
0.610311030 0.687508150 0.799882560
0.728004600 0.767444230 0.689928120
0.783080590 0.640233170 0.803838890
0.896344950 0.515516590 0.363736850
0.849621930 0.346313590 0.334786800
0.869137830 0.405703780 0.501603220
0.357230310 0.625202200 0.661614830
0.260610430 0.630232220 0.515014900
0.378529970 0.763398000 0.547967790
0.320136590 0.310500530 0.604143750
0.378243030 0.432561740 0.503912730
0.293675470 0.376254270 0.532382900
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 4 4 14 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
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 = 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= -0.229E-26a.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 = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 63.0000 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 = 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 41.67 281.18
Fermi-wavevector in a.u.,A,eV,Ry = 0.651411 1.230988 5.773444 0.424336
Thomas-Fermi vector in A = 1.721002
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 13
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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.62812855 0.58943438 0.48906814
0.68722874 0.73445847 0.44018342
0.67850176 0.56953220 0.64278883
0.69183994 0.46659464 0.40076833
0.46415338 0.58329743 0.47988189
0.65894299 0.80295061 0.31879608
0.70068833 0.67212281 0.73823571
0.83250956 0.43308988 0.40097989
0.35948495 0.65613000 0.55677675
0.67892316 0.91039674 0.33282006
0.55330170 0.79011073 0.29077467
0.72221209 0.76621772 0.23607687
0.61031103 0.68750815 0.79988256
0.72800460 0.76744423 0.68992812
0.78308059 0.64023317 0.80383889
0.89634495 0.51551659 0.36373685
0.84962193 0.34631359 0.33478680
0.86913783 0.40570378 0.50160322
0.35723031 0.62520220 0.66161483
0.26061043 0.63023222 0.51501490
0.37852997 0.76339800 0.54796779
0.32013659 0.31050053 0.60414375
0.37824303 0.43256174 0.50391273
0.29367547 0.37625427 0.53238290
position of ions in cartesian coordinates (Angst):
6.28128550 5.89434380 4.89068140
6.87228740 7.34458470 4.40183420
6.78501760 5.69532200 6.42788830
6.91839940 4.66594640 4.00768330
4.64153380 5.83297430 4.79881890
6.58942990 8.02950610 3.18796080
7.00688330 6.72122810 7.38235710
8.32509560 4.33089880 4.00979890
3.59484950 6.56130000 5.56776750
6.78923160 9.10396740 3.32820060
5.53301700 7.90110730 2.90774670
7.22212090 7.66217720 2.36076870
6.10311030 6.87508150 7.99882560
7.28004600 7.67444230 6.89928120
7.83080590 6.40233170 8.03838890
8.96344950 5.15516590 3.63736850
8.49621930 3.46313590 3.34786800
8.69137830 4.05703780 5.01603220
3.57230310 6.25202200 6.61614830
2.60610430 6.30232220 5.15014900
3.78529970 7.63398000 5.47967790
3.20136590 3.10500530 6.04143750
3.78243030 4.32561740 5.03912730
2.93675470 3.76254270 5.32382900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 112551. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2511. kBytes
fftplans : 12087. kBytes
grid : 32675. kBytes
one-center: 73. kBytes
wavefun : 35205. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2276
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 801
total energy-change (2. order) : 0.4839018E+03 (-0.1913264E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4017.04068805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.05192729
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.00926318
eigenvalues EBANDS = -374.59519117
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 483.90178281 eV
energy without entropy = 483.91104599 energy(sigma->0) = 483.90487054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1071
total energy-change (2. order) :-0.5011681E+03 (-0.4857189E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4017.04068805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.05192729
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.01595023
eigenvalues EBANDS = -875.75658511
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.26629818 eV
energy without entropy = -17.25034795 energy(sigma->0) = -17.26098144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1192594E+03 (-0.1187184E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4017.04068805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.05192729
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.05509587
eigenvalues EBANDS = -994.97683977
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.52569848 eV
energy without entropy = -136.47060261 energy(sigma->0) = -136.50733319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) :-0.4779139E+01 (-0.4765658E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4017.04068805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.05192729
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.05641828
eigenvalues EBANDS = -999.75465603
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.30483715 eV
energy without entropy = -141.24841887 energy(sigma->0) = -141.28603106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.9765249E-01 (-0.9760861E-01)
number of electron 63.0000034 magnetization
augmentation part 3.8683122 magnetization
Broyden mixing:
rms(total) = 0.22249E+01 rms(broyden)= 0.22224E+01
rms(prec ) = 0.28164E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4017.04068805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.05192729
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.05641764
eigenvalues EBANDS = -999.85230916
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.40248964 eV
energy without entropy = -141.34607201 energy(sigma->0) = -141.38368376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.1076920E+02 (-0.2709390E+01)
number of electron 63.0000035 magnetization
augmentation part 3.3840017 magnetization
Broyden mixing:
rms(total) = 0.11081E+01 rms(broyden)= 0.11078E+01
rms(prec ) = 0.13146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
1.3634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4145.71438440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.55655896
PAW double counting = 3321.03786191 -3315.89306258
entropy T*S EENTRO = -0.05641729
eigenvalues EBANDS = -866.25314167
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.63329002 eV
energy without entropy = -130.57687274 energy(sigma->0) = -130.61448426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) : 0.1731124E+01 (-0.3162813E+00)
number of electron 63.0000034 magnetization
augmentation part 3.3007826 magnetization
Broyden mixing:
rms(total) = 0.48878E+00 rms(broyden)= 0.48869E+00
rms(prec ) = 0.59046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5749
1.2331 1.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4204.86716029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 217.17347047
PAW double counting = 4668.88981984 -4664.04834174
entropy T*S EENTRO = -0.05641663
eigenvalues EBANDS = -808.68283239
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.90216569 eV
energy without entropy = -128.84574906 energy(sigma->0) = -128.88336015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) : 0.4400979E+00 (-0.7326503E-01)
number of electron 63.0000034 magnetization
augmentation part 3.3304980 magnetization
Broyden mixing:
rms(total) = 0.10972E+00 rms(broyden)= 0.10968E+00
rms(prec ) = 0.18074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5534
2.2719 1.1941 1.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4234.13734958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.01215623
PAW double counting = 5499.09701236 -5494.25191228
entropy T*S EENTRO = -0.05641610
eigenvalues EBANDS = -780.81485351
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.46206784 eV
energy without entropy = -128.40565173 energy(sigma->0) = -128.44326247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) : 0.6230419E-01 (-0.1020410E-01)
number of electron 63.0000034 magnetization
augmentation part 3.3087716 magnetization
Broyden mixing:
rms(total) = 0.47619E-01 rms(broyden)= 0.47591E-01
rms(prec ) = 0.10144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
2.2477 1.8732 1.0534 1.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4249.03395189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.71495305
PAW double counting = 5634.03458566 -5629.24795420
entropy T*S EENTRO = -0.05641536
eigenvalues EBANDS = -766.50027597
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.39976365 eV
energy without entropy = -128.34334829 energy(sigma->0) = -128.38095853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.9806657E-02 (-0.3398136E-02)
number of electron 63.0000034 magnetization
augmentation part 3.3057424 magnetization
Broyden mixing:
rms(total) = 0.31878E-01 rms(broyden)= 0.31866E-01
rms(prec ) = 0.69783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
1.9543 1.9543 1.0552 1.2040 1.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4255.97107587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.87869665
PAW double counting = 5624.14151773 -5619.32533197
entropy T*S EENTRO = -0.05641489
eigenvalues EBANDS = -759.74664369
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.38995699 eV
energy without entropy = -128.33354210 energy(sigma->0) = -128.37115203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3109339E-02 (-0.2333043E-02)
number of electron 63.0000034 magnetization
augmentation part 3.3127020 magnetization
Broyden mixing:
rms(total) = 0.23344E-01 rms(broyden)= 0.23332E-01
rms(prec ) = 0.49533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
2.5692 2.5692 1.3773 1.1147 0.9668 0.9668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4260.45965822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.89501817
PAW double counting = 5581.08389018 -5576.24983445
entropy T*S EENTRO = -0.05641518
eigenvalues EBANDS = -755.29536188
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.39306633 eV
energy without entropy = -128.33665116 energy(sigma->0) = -128.37426127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.8299344E-03 (-0.7359330E-03)
number of electron 63.0000034 magnetization
augmentation part 3.3102882 magnetization
Broyden mixing:
rms(total) = 0.18392E-01 rms(broyden)= 0.18389E-01
rms(prec ) = 0.30888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5913
3.1308 2.4455 1.3629 1.0451 1.0451 1.0549 1.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4266.54251129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.03193388
PAW double counting = 5577.48162301 -5572.64672742
entropy T*S EENTRO = -0.05641484
eigenvalues EBANDS = -749.34943478
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.39223640 eV
energy without entropy = -128.33582155 energy(sigma->0) = -128.37343145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.4927939E-02 (-0.9013431E-03)
number of electron 63.0000034 magnetization
augmentation part 3.3033806 magnetization
Broyden mixing:
rms(total) = 0.96009E-02 rms(broyden)= 0.95798E-02
rms(prec ) = 0.17945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7195
4.0270 2.4138 1.9909 1.3350 0.9605 0.9605 1.0340 1.0340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4269.09657805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.07602180
PAW double counting = 5577.46863072 -5572.63889513
entropy T*S EENTRO = -0.05641430
eigenvalues EBANDS = -746.83922443
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.39716434 eV
energy without entropy = -128.34075004 energy(sigma->0) = -128.37835957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.6280719E-02 (-0.1724484E-03)
number of electron 63.0000034 magnetization
augmentation part 3.3057408 magnetization
Broyden mixing:
rms(total) = 0.40355E-02 rms(broyden)= 0.40325E-02
rms(prec ) = 0.89404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
4.8888 2.5925 2.4009 1.3351 1.1745 0.9962 0.9962 0.9931 0.9931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1787.83818582
-Hartree energ DENC = -4269.71450871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.04838584
PAW double counting = 5581.80455649 -5576.96483090
entropy T*S EENTRO = -0.05641453
eigenvalues EBANDS = -746.20992830
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.40344506 eV
energy without entropy = -128.34703052 energy(sigma->0) = -128.38464021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------