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 12:53:22
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 0.638 0.576 0.463- 5 1.61 4 1.65 2 1.66 3 1.66
2 0.700 0.725 0.423- 6 1.42 1 1.66
3 0.670 0.559 0.624- 7 1.43 1 1.66
4 0.718 0.453 0.387- 8 1.42 1 1.65
5 0.484 0.563 0.419- 1 1.61
6 0.663 0.803 0.310- 11 1.10 10 1.10 12 1.10 2 1.42
7 0.688 0.663 0.720- 15 1.10 14 1.10 13 1.10 3 1.43
8 0.858 0.434 0.396- 17 1.10 18 1.10 16 1.10 4 1.42
9 0.289 0.602 0.609- 21 1.07 20 1.11 19 1.11 24 1.45
10 0.685 0.909 0.332- 6 1.10
11 0.556 0.793 0.288- 6 1.10
12 0.721 0.773 0.221- 6 1.10
13 0.596 0.675 0.781- 7 1.10
14 0.712 0.759 0.672- 7 1.10
15 0.770 0.635 0.788- 7 1.10
16 0.913 0.524 0.362- 8 1.10
17 0.885 0.349 0.332- 8 1.10
18 0.888 0.412 0.500- 8 1.10
19 0.288 0.612 0.720- 9 1.11
20 0.186 0.615 0.570- 9 1.11
21 0.347 0.684 0.572- 9 1.07
22 0.362 0.447 0.478- 24 1.02
23 0.414 0.436 0.640- 24 1.00
24 0.348 0.474 0.576- 23 1.00 22 1.02 9 1.45
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)
0.638175780 0.576023030 0.462536870
0.700178130 0.724562350 0.423243560
0.669997580 0.559042370 0.624382110
0.717868450 0.452896080 0.387192120
0.483986420 0.562956900 0.418714920
0.663311520 0.803014700 0.310220100
0.687844290 0.663072610 0.720209570
0.858136730 0.434268020 0.396384010
0.289036920 0.601995890 0.609449710
0.685057940 0.908698440 0.332379920
0.555884560 0.792791280 0.288133780
0.720894150 0.773237400 0.220845130
0.596433720 0.675229490 0.780948770
0.712170890 0.759245830 0.672185920
0.770346380 0.634583790 0.787505430
0.912818390 0.523819020 0.361977080
0.885183970 0.348968290 0.332399820
0.888158410 0.412411550 0.500372870
0.287927500 0.612190570 0.720261990
0.186190120 0.615115600 0.569896650
0.347160670 0.683574640 0.572455590
0.361563960 0.446873280 0.478347890
0.414480180 0.436296520 0.640073590
0.348035240 0.474336370 0.575846600
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)
0.63817578 0.57602303 0.46253687
0.70017813 0.72456235 0.42324356
0.66999758 0.55904237 0.62438211
0.71786845 0.45289608 0.38719212
0.48398642 0.56295690 0.41871492
0.66331152 0.80301470 0.31022010
0.68784429 0.66307261 0.72020957
0.85813673 0.43426802 0.39638401
0.28903692 0.60199589 0.60944971
0.68505794 0.90869844 0.33237992
0.55588456 0.79279128 0.28813378
0.72089415 0.77323740 0.22084513
0.59643372 0.67522949 0.78094877
0.71217089 0.75924583 0.67218592
0.77034638 0.63458379 0.78750543
0.91281839 0.52381902 0.36197708
0.88518397 0.34896829 0.33239982
0.88815841 0.41241155 0.50037287
0.28792750 0.61219057 0.72026199
0.18619012 0.61511560 0.56989665
0.34716067 0.68357464 0.57245559
0.36156396 0.44687328 0.47834789
0.41448018 0.43629652 0.64007359
0.34803524 0.47433637 0.57584660
position of ions in cartesian coordinates (Angst):
6.38175780 5.76023030 4.62536870
7.00178130 7.24562350 4.23243560
6.69997580 5.59042370 6.24382110
7.17868450 4.52896080 3.87192120
4.83986420 5.62956900 4.18714920
6.63311520 8.03014700 3.10220100
6.87844290 6.63072610 7.20209570
8.58136730 4.34268020 3.96384010
2.89036920 6.01995890 6.09449710
6.85057940 9.08698440 3.32379920
5.55884560 7.92791280 2.88133780
7.20894150 7.73237400 2.20845130
5.96433720 6.75229490 7.80948770
7.12170890 7.59245830 6.72185920
7.70346380 6.34583790 7.87505430
9.12818390 5.23819020 3.61977080
8.85183970 3.48968290 3.32399820
8.88158410 4.12411550 5.00372870
2.87927500 6.12190570 7.20261990
1.86190120 6.15115600 5.69896650
3.47160670 6.83574640 5.72455590
3.61563960 4.46873280 4.78347890
4.14480180 4.36296520 6.40073590
3.48035240 4.74336370 5.75846600
--------------------------------------------------------------------------------------------------------
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 112549. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2509. 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 1345 (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 : 810
total energy-change (2. order) : 0.4787681E+03 (-0.1926616E+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 = 1832.42453151
-Hartree energ DENC = -4057.02274939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.47226068
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.00584502
eigenvalues EBANDS = -384.75695618
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.76805370 eV
energy without entropy = 478.77389871 energy(sigma->0) = 478.77000204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1071
total energy-change (2. order) :-0.5000875E+03 (-0.4844292E+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 = 1832.42453151
-Hartree energ DENC = -4057.02274939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.47226068
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = 0.00913600
eigenvalues EBANDS = -884.85945589
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21.31946500 eV
energy without entropy = -21.32860099 energy(sigma->0) = -21.32251033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) :-0.1171673E+03 (-0.1166766E+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 = 1832.42453151
-Hartree energ DENC = -4057.02274939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.47226068
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.05083333
eigenvalues EBANDS = -1001.96675787
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.48673630 eV
energy without entropy = -138.43590297 energy(sigma->0) = -138.46979186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 954
total energy-change (2. order) :-0.4585149E+01 (-0.4567741E+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 = 1832.42453151
-Hartree energ DENC = -4057.02274939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.47226068
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.05641517
eigenvalues EBANDS = -1006.54632484
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.07188511 eV
energy without entropy = -143.01546995 energy(sigma->0) = -143.05308006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.8765929E-01 (-0.8759679E-01)
number of electron 62.9999978 magnetization
augmentation part 3.9068698 magnetization
Broyden mixing:
rms(total) = 0.22308E+01 rms(broyden)= 0.22287E+01
rms(prec ) = 0.28630E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1832.42453151
-Hartree energ DENC = -4057.02274939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.47226068
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.05641689
eigenvalues EBANDS = -1006.63398241
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.15954440 eV
energy without entropy = -143.10312752 energy(sigma->0) = -143.14073877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) : 0.1104834E+02 (-0.3210301E+01)
number of electron 62.9999978 magnetization
augmentation part 3.3402763 magnetization
Broyden mixing:
rms(total) = 0.11773E+01 rms(broyden)= 0.11765E+01
rms(prec ) = 0.14302E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1362
1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1832.42453151
-Hartree energ DENC = -4194.32598007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.09266347
PAW double counting = 3352.08331745 -3347.00639126
entropy T*S EENTRO = -0.05635917
eigenvalues EBANDS = -864.17409406
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.11120290 eV
energy without entropy = -132.05484372 energy(sigma->0) = -132.09241651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) : 0.1533098E+01 (-0.6938864E+00)
number of electron 62.9999982 magnetization
augmentation part 3.3702715 magnetization
Broyden mixing:
rms(total) = 0.68581E+00 rms(broyden)= 0.68504E+00
rms(prec ) = 0.90417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
1.6082 0.7146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1832.42453151
-Hartree energ DENC = -4242.17946346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.89268110
PAW double counting = 4435.37811774 -4430.42336971
entropy T*S EENTRO = -0.05641174
eigenvalues EBANDS = -817.46529964
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.57810495 eV
energy without entropy = -130.52169322 energy(sigma->0) = -130.55930104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) : 0.8623292E+00 (-0.2078272E+00)
number of electron 62.9999980 magnetization
augmentation part 3.3001223 magnetization
Broyden mixing:
rms(total) = 0.33247E+00 rms(broyden)= 0.33199E+00
rms(prec ) = 0.41400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.1728 1.2630 0.5749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1832.42453151
-Hartree energ DENC = -4273.34078623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.66687507
PAW double counting = 5148.81165303 -5143.99080196
entropy T*S EENTRO = -0.05639858
eigenvalues EBANDS = -787.08195786
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.71577578 eV
energy without entropy = -129.65937720 energy(sigma->0) = -129.69697625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) : 0.2330847E+00 (-0.4459357E-01)
number of electron 62.9999980 magnetization
augmentation part 3.3142247 magnetization
Broyden mixing:
rms(total) = 0.93220E-01 rms(broyden)= 0.93149E-01
rms(prec ) = 0.15898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
2.1924 1.3777 1.0545 0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1832.42453151
-Hartree energ DENC = -4296.61170065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.96890339
PAW double counting = 5743.57085710 -5738.71875112
entropy T*S EENTRO = -0.05639067
eigenvalues EBANDS = -764.91124983
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.48269104 eV
energy without entropy = -129.42630037 energy(sigma->0) = -129.46389415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3049760E-01 (-0.9065391E-02)
number of electron 62.9999980 magnetization
augmentation part 3.3173923 magnetization
Broyden mixing:
rms(total) = 0.47047E-01 rms(broyden)= 0.46895E-01
rms(prec ) = 0.10634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.2243 1.8129 0.6096 1.0188 1.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1832.42453151
-Hartree energ DENC = -4305.03301466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.24003480
PAW double counting = 5764.68023766 -5759.83549821
entropy T*S EENTRO = -0.05639365
eigenvalues EBANDS = -756.72320012
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.45219345 eV
energy without entropy = -129.39579979 energy(sigma->0) = -129.43339556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 873
total energy-change (2. order) : 0.1175326E-01 (-0.4239220E-02)
number of electron 62.9999980 magnetization
augmentation part 3.3049184 magnetization
Broyden mixing:
rms(total) = 0.39220E-01 rms(broyden)= 0.39105E-01
rms(prec ) = 0.72986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
2.3195 2.3195 1.1420 1.1420 0.6192 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1832.42453151
-Hartree energ DENC = -4314.22876459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.44977217
PAW double counting = 5760.66788492 -5755.81882290
entropy T*S EENTRO = -0.05638537
eigenvalues EBANDS = -747.72976516
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.44044018 eV
energy without entropy = -129.38405481 energy(sigma->0) = -129.42164506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.9585100E-03 (-0.1423524E-02)
number of electron 62.9999980 magnetization
augmentation part 3.3108950 magnetization
Broyden mixing:
rms(total) = 0.15110E-01 rms(broyden)= 0.15062E-01
rms(prec ) = 0.38933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
2.5834 2.5834 0.6189 1.3039 1.1298 1.1298 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 15.04782365
Ewald energy TEWEN = 1832.42453151
-Hartree energ DENC = -4319.20866666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 220.49492956
PAW double counting = 5728.76706395 -5723.89930838
entropy T*S EENTRO = -0.05638929
eigenvalues EBANDS = -742.81466861
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.44139869 eV
energy without entropy = -129.38500940 energy(sigma->0) = -129.42260226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------