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 2025.05.17 22:59:10
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
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 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
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
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!!)
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 0.164 0.572 0.729- 8 1.50 3 1.65 7 1.87 6 1.87
2 0.374 0.619 0.687- 3 1.64 4 1.88 5 1.89
3 0.269 0.623 0.732- 2 1.64 1 1.65
4 0.388 0.679 0.511- 11 1.10 9 1.10 10 1.10 2 1.88
5 0.436 0.721 0.816- 20 1.10 12 1.10 13 1.10 2 1.89
6 0.158 0.385 0.744- 15 1.10 16 1.10 14 1.10 1 1.87
7 0.109 0.632 0.572- 18 1.10 19 1.10 17 1.10 1 1.87
8 0.121 0.635 0.848- 1 1.50
9 0.458 0.673 0.479- 4 1.10
10 0.367 0.784 0.508- 4 1.10
11 0.348 0.623 0.438- 4 1.10
12 0.505 0.737 0.783- 5 1.10
13 0.436 0.663 0.910- 5 1.10
14 0.088 0.352 0.747- 6 1.10
15 0.191 0.351 0.836- 6 1.10
16 0.191 0.336 0.659- 6 1.10
17 0.140 0.587 0.483- 7 1.10
18 0.114 0.741 0.563- 7 1.10
19 0.038 0.605 0.572- 7 1.10
20 0.407 0.820 0.837- 5 1.10
21 0.559 0.400 0.676- 22 0.76
22 0.509 0.390 0.668- 21 0.76
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.164027860 0.571912170 0.729036730
0.373544720 0.618763690 0.687491620
0.268574170 0.622545450 0.731977730
0.388489760 0.678840320 0.511104460
0.435679920 0.721118420 0.815818300
0.158259460 0.385383040 0.744127000
0.109004520 0.632045330 0.572075190
0.120557200 0.635421300 0.847931880
0.458488690 0.673229630 0.478640900
0.367246230 0.784378390 0.508241100
0.348382160 0.622802640 0.438306850
0.504762210 0.737261630 0.782708500
0.436235240 0.663200140 0.909582340
0.088269810 0.352198110 0.747331450
0.191167160 0.350591790 0.836092140
0.190694230 0.335803780 0.658668790
0.139779480 0.587349300 0.482617730
0.114044270 0.741475960 0.563200890
0.037781140 0.605258190 0.572190890
0.406914670 0.819552880 0.837183790
0.559436240 0.399636800 0.675579230
0.509297610 0.390476990 0.668024730
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 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
0.066666667 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 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 36
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 15
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 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
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= -0.514E-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
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 68.18 460.11
Fermi-wavevector in a.u.,A,eV,Ry = 0.508685 0.961274 3.520644 0.258760
Thomas-Fermi vector in A = 1.520821
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.16402786 0.57191217 0.72903673
0.37354472 0.61876369 0.68749162
0.26857417 0.62254545 0.73197773
0.38848976 0.67884032 0.51110446
0.43567992 0.72111842 0.81581830
0.15825946 0.38538304 0.74412700
0.10900452 0.63204533 0.57207519
0.12055720 0.63542130 0.84793188
0.45848869 0.67322963 0.47864090
0.36724623 0.78437839 0.50824110
0.34838216 0.62280264 0.43830685
0.50476221 0.73726163 0.78270850
0.43623524 0.66320014 0.90958234
0.08826981 0.35219811 0.74733145
0.19116716 0.35059179 0.83609214
0.19069423 0.33580378 0.65866879
0.13977948 0.58734930 0.48261773
0.11404427 0.74147596 0.56320089
0.03778114 0.60525819 0.57219089
0.40691467 0.81955288 0.83718379
0.55943624 0.39963680 0.67557923
0.50929761 0.39047699 0.66802473
position of ions in cartesian coordinates (Angst):
2.46041790 5.71912170 7.29036730
5.60317080 6.18763690 6.87491620
4.02861255 6.22545450 7.31977730
5.82734640 6.78840320 5.11104460
6.53519880 7.21118420 8.15818300
2.37389190 3.85383040 7.44127000
1.63506780 6.32045330 5.72075190
1.80835800 6.35421300 8.47931880
6.87733035 6.73229630 4.78640900
5.50869345 7.84378390 5.08241100
5.22573240 6.22802640 4.38306850
7.57143315 7.37261630 7.82708500
6.54352860 6.63200140 9.09582340
1.32404715 3.52198110 7.47331450
2.86750740 3.50591790 8.36092140
2.86041345 3.35803780 6.58668790
2.09669220 5.87349300 4.82617730
1.71066405 7.41475960 5.63200890
0.56671710 6.05258190 5.72190890
6.10372005 8.19552880 8.37183790
8.39154360 3.99636800 6.75579230
7.63946415 3.90476990 6.68024730
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 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 98 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 119738. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1847. kBytes
fftplans : 19239. kBytes
grid : 47548. kBytes
one-center: 67. kBytes
wavefun : 21037. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1420
Maximum index for augmentation-charges 1457 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2735229E+03 (-0.1160787E+04)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2320.78585359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04520433
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.00817204
eigenvalues EBANDS = -289.24583566
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 273.52294611 eV
energy without entropy = 273.53111815 energy(sigma->0) = 273.52567012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.3131420E+03 (-0.3059554E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2320.78585359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04520433
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = 0.00617421
eigenvalues EBANDS = -602.40221673
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.61908872 eV
energy without entropy = -39.62526292 energy(sigma->0) = -39.62114679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.7970790E+02 (-0.7942680E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2320.78585359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04520433
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05107481
eigenvalues EBANDS = -682.05286279
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.32698380 eV
energy without entropy = -119.27590899 energy(sigma->0) = -119.30995886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5081872E+01 (-0.5061465E+01)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2320.78585359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04520433
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05636866
eigenvalues EBANDS = -687.12944090
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.40885575 eV
energy without entropy = -124.35248710 energy(sigma->0) = -124.39006620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1541810E+00 (-0.1540653E+00)
number of electron 44.9999993 magnetization
augmentation part 1.2951608 magnetization
Broyden mixing:
rms(total) = 0.20742E+01 rms(broyden)= 0.20736E+01
rms(prec ) = 0.24317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2320.78585359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.04520433
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641783
eigenvalues EBANDS = -687.28357275
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.56303677 eV
energy without entropy = -124.50661894 energy(sigma->0) = -124.54423083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1318850E+02 (-0.3490225E+01)
number of electron 44.9999995 magnetization
augmentation part 1.0049636 magnetization
Broyden mixing:
rms(total) = 0.10103E+01 rms(broyden)= 0.10100E+01
rms(prec ) = 0.11128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2472
1.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2419.46604105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.06849505
PAW double counting = 1931.91625140 -1901.95079587
entropy T*S EENTRO = -0.05641741
eigenvalues EBANDS = -580.42653089
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.37453870 eV
energy without entropy = -111.31812129 energy(sigma->0) = -111.35573289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.1504626E+01 (-0.5422296E+00)
number of electron 44.9999995 magnetization
augmentation part 0.9293384 magnetization
Broyden mixing:
rms(total) = 0.50493E+00 rms(broyden)= 0.50481E+00
rms(prec ) = 0.55761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3808
1.3808 1.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2464.39012652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.12713111
PAW double counting = 3045.69509737 -3015.93040140
entropy T*S EENTRO = -0.05640897
eigenvalues EBANDS = -536.85570448
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.86991281 eV
energy without entropy = -109.81350384 energy(sigma->0) = -109.85110982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.5091757E+00 (-0.5436456E-01)
number of electron 44.9999995 magnetization
augmentation part 0.9494438 magnetization
Broyden mixing:
rms(total) = 0.17300E+00 rms(broyden)= 0.17299E+00
rms(prec ) = 0.21248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
2.2866 1.1235 1.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2483.28888306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.56175281
PAW double counting = 3527.02962064 -3497.24434757
entropy T*S EENTRO = -0.05640722
eigenvalues EBANDS = -518.90297276
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.36073708 eV
energy without entropy = -109.30432986 energy(sigma->0) = -109.34193468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.1570410E+00 (-0.1979345E-01)
number of electron 44.9999995 magnetization
augmentation part 0.9403496 magnetization
Broyden mixing:
rms(total) = 0.45129E-01 rms(broyden)= 0.45098E-01
rms(prec ) = 0.76731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
2.2191 1.0105 1.0105 1.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2502.22286977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76712208
PAW double counting = 3831.25413580 -3801.49826051
entropy T*S EENTRO = -0.05640063
eigenvalues EBANDS = -500.98792311
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.20369606 eV
energy without entropy = -109.14729543 energy(sigma->0) = -109.18489585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.8859236E-02 (-0.1262178E-02)
number of electron 44.9999995 magnetization
augmentation part 0.9389010 magnetization
Broyden mixing:
rms(total) = 0.32508E-01 rms(broyden)= 0.32504E-01
rms(prec ) = 0.59316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6723
2.5112 2.5112 1.1095 1.1147 1.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2505.75304648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85986055
PAW double counting = 3824.09660753 -3794.32043701
entropy T*S EENTRO = -0.05639879
eigenvalues EBANDS = -497.56192271
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.19483683 eV
energy without entropy = -109.13843804 energy(sigma->0) = -109.17603723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) : 0.6351715E-02 (-0.3631605E-02)
number of electron 44.9999995 magnetization
augmentation part 0.9422535 magnetization
Broyden mixing:
rms(total) = 0.27067E-01 rms(broyden)= 0.27058E-01
rms(prec ) = 0.36222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
2.8540 2.5758 1.0606 1.0606 0.9731 0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2515.36874128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11938098
PAW double counting = 3788.31535188 -3758.49252691
entropy T*S EENTRO = -0.05639525
eigenvalues EBANDS = -488.24605461
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.18848511 eV
energy without entropy = -109.13208986 energy(sigma->0) = -109.16968669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) :-0.1241348E-02 (-0.6620851E-03)
number of electron 44.9999995 magnetization
augmentation part 0.9390943 magnetization
Broyden mixing:
rms(total) = 0.14149E-01 rms(broyden)= 0.14145E-01
rms(prec ) = 0.22526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
3.0254 2.4896 0.9004 1.1661 1.1661 1.0679 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2517.04588931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16850251
PAW double counting = 3787.54733796 -3757.73046416
entropy T*S EENTRO = -0.05639572
eigenvalues EBANDS = -486.61331781
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.18972646 eV
energy without entropy = -109.13333073 energy(sigma->0) = -109.17092788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.6236447E-02 (-0.6381443E-03)
number of electron 44.9999995 magnetization
augmentation part 0.9380411 magnetization
Broyden mixing:
rms(total) = 0.10748E-01 rms(broyden)= 0.10740E-01
rms(prec ) = 0.16443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6120
3.4320 2.4964 1.6794 1.1612 1.1612 0.9174 1.0244 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2518.43846288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18778886
PAW double counting = 3788.87101007 -3759.05427323
entropy T*S EENTRO = -0.05639699
eigenvalues EBANDS = -485.24612881
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.19596291 eV
energy without entropy = -109.13956592 energy(sigma->0) = -109.17716391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.3743905E-02 (-0.1881228E-03)
number of electron 44.9999995 magnetization
augmentation part 0.9381578 magnetization
Broyden mixing:
rms(total) = 0.40590E-02 rms(broyden)= 0.40585E-02
rms(prec ) = 0.80233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8020
5.0122 2.5511 2.4196 1.0254 1.0254 1.0641 1.0641 1.1040 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2519.93432570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20404436
PAW double counting = 3781.96195023 -3752.14526462
entropy T*S EENTRO = -0.05639974
eigenvalues EBANDS = -483.77021141
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.19970681 eV
energy without entropy = -109.14330707 energy(sigma->0) = -109.18090690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.3638819E-02 (-0.6105547E-04)
number of electron 44.9999995 magnetization
augmentation part 0.9385328 magnetization
Broyden mixing:
rms(total) = 0.26047E-02 rms(broyden)= 0.26037E-02
rms(prec ) = 0.47620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8803
5.7279 2.6770 2.4563 1.6762 1.0578 1.0578 1.1278 1.1278 0.9000 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2520.77535537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20510014
PAW double counting = 3778.97941298 -3749.16308711
entropy T*S EENTRO = -0.05640130
eigenvalues EBANDS = -482.93351504
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.20334563 eV
energy without entropy = -109.14694433 energy(sigma->0) = -109.18454520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.4292946E-02 (-0.4501067E-04)
number of electron 44.9999995 magnetization
augmentation part 0.9384356 magnetization
Broyden mixing:
rms(total) = 0.16542E-02 rms(broyden)= 0.16541E-02
rms(prec ) = 0.27290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9939
6.5744 3.3523 2.4706 2.2233 1.0289 1.0289 1.1207 1.1207 1.0515 1.0515
0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2520.97290099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19762189
PAW double counting = 3781.50922539 -3751.69351450
entropy T*S EENTRO = -0.05640044
eigenvalues EBANDS = -482.73217000
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.20763858 eV
energy without entropy = -109.15123813 energy(sigma->0) = -109.18883843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.1823885E-02 (-0.2448989E-04)
number of electron 44.9999995 magnetization
augmentation part 0.9383258 magnetization
Broyden mixing:
rms(total) = 0.12076E-02 rms(broyden)= 0.12075E-02
rms(prec ) = 0.17258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9833
6.7137 3.6351 2.3466 2.3466 1.0472 1.0472 1.3437 1.1323 1.1323 1.1795
0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2521.01290033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19396558
PAW double counting = 3782.55767432 -3752.74186965
entropy T*S EENTRO = -0.05639957
eigenvalues EBANDS = -482.69043289
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.20946246 eV
energy without entropy = -109.15306289 energy(sigma->0) = -109.19066260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7347824E-03 (-0.1540039E-04)
number of electron 44.9999995 magnetization
augmentation part 0.9385091 magnetization
Broyden mixing:
rms(total) = 0.14800E-02 rms(broyden)= 0.14792E-02
rms(prec ) = 0.17876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0794
7.1280 4.4733 2.5521 2.5521 1.5484 1.5484 1.0366 1.0366 1.1941 1.0540
1.0540 0.9037 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1338.69703003
-Hartree energ DENC = -2520.98828618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19127752
PAW double counting = 3781.54533359 -3751.72856508
entropy T*S EENTRO = -0.05639873
eigenvalues EBANDS = -482.71405844
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.21019724 eV
energy without entropy = -109.15379851 energy(sigma->0) = -109.19139767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------