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 22:59:06
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 0.173 0.570 0.728- 8 1.50 3 1.67 6 1.88 7 1.88
2 0.382 0.586 0.674- 22 1.51 3 1.66 5 1.84 4 1.85
3 0.280 0.616 0.730- 2 1.66 1 1.67
4 0.392 0.657 0.504- 10 1.09 11 1.09 9 1.10 2 1.85
5 0.473 0.636 0.788- 13 1.03 12 1.07 21 1.10 2 1.84
6 0.163 0.384 0.744- 15 1.10 16 1.10 14 1.10 1 1.88
7 0.115 0.630 0.573- 18 1.10 17 1.10 19 1.10 1 1.88
8 0.129 0.634 0.846- 1 1.50
9 0.461 0.650 0.466- 4 1.10
10 0.374 0.762 0.511- 4 1.09
11 0.348 0.610 0.431- 4 1.09
12 0.508 0.727 0.769- 5 1.07
13 0.465 0.615 0.888- 5 1.03
14 0.093 0.352 0.747- 6 1.10
15 0.195 0.347 0.835- 6 1.10
16 0.195 0.333 0.658- 6 1.10
17 0.144 0.586 0.482- 7 1.10
18 0.118 0.739 0.563- 7 1.10
19 0.043 0.603 0.574- 7 1.10
20 0.341 0.909 0.903-
21 0.521 0.557 0.760- 5 1.10
22 0.414 0.443 0.663- 2 1.51
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)
0.173297640 0.569986730 0.728395350
0.382455340 0.586038600 0.673855530
0.280378380 0.616030400 0.730187340
0.392185400 0.656851280 0.503993930
0.473022920 0.636228400 0.788119570
0.163223730 0.383648570 0.743532670
0.114757850 0.630069670 0.573052300
0.128779830 0.633547570 0.846385840
0.460711470 0.649560780 0.465798640
0.374357980 0.762306330 0.511426780
0.347780130 0.610012580 0.430800340
0.508212860 0.726889960 0.768521380
0.464591960 0.615437180 0.888265960
0.092947170 0.351572960 0.746802110
0.195486810 0.347151400 0.835298660
0.194576760 0.332910950 0.657954980
0.143805190 0.585876280 0.482203500
0.118070950 0.739397150 0.563103090
0.043451160 0.602504140 0.574305380
0.340697930 0.909018820 0.903034760
0.521018960 0.557375140 0.759945430
0.414308790 0.443209180 0.662755280
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)
0.17329764 0.56998673 0.72839535
0.38245534 0.58603860 0.67385553
0.28037838 0.61603040 0.73018734
0.39218540 0.65685128 0.50399393
0.47302292 0.63622840 0.78811957
0.16322373 0.38364857 0.74353267
0.11475785 0.63006967 0.57305230
0.12877983 0.63354757 0.84638584
0.46071147 0.64956078 0.46579864
0.37435798 0.76230633 0.51142678
0.34778013 0.61001258 0.43080034
0.50821286 0.72688996 0.76852138
0.46459196 0.61543718 0.88826596
0.09294717 0.35157296 0.74680211
0.19548681 0.34715140 0.83529866
0.19457676 0.33291095 0.65795498
0.14380519 0.58587628 0.48220350
0.11807095 0.73939715 0.56310309
0.04345116 0.60250414 0.57430538
0.34069793 0.90901882 0.90303476
0.52101896 0.55737514 0.75994543
0.41430879 0.44320918 0.66275528
position of ions in cartesian coordinates (Angst):
2.59946460 5.69986730 7.28395350
5.73683010 5.86038600 6.73855530
4.20567570 6.16030400 7.30187340
5.88278100 6.56851280 5.03993930
7.09534380 6.36228400 7.88119570
2.44835595 3.83648570 7.43532670
1.72136775 6.30069670 5.73052300
1.93169745 6.33547570 8.46385840
6.91067205 6.49560780 4.65798640
5.61536970 7.62306330 5.11426780
5.21670195 6.10012580 4.30800340
7.62319290 7.26889960 7.68521380
6.96887940 6.15437180 8.88265960
1.39420755 3.51572960 7.46802110
2.93230215 3.47151400 8.35298660
2.91865140 3.32910950 6.57954980
2.15707785 5.85876280 4.82203500
1.77106425 7.39397150 5.63103090
0.65176740 6.02504140 5.74305380
5.11046895 9.09018820 9.03034760
7.81528440 5.57375140 7.59945430
6.21463185 4.43209180 6.62755280
--------------------------------------------------------------------------------------------------------
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 119742. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1851. 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 1428
Maximum index for augmentation-charges 1441 (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 : 333
total energy-change (2. order) : 0.2700195E+03 (-0.1167758E+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 = 1395.59724571
-Hartree energ DENC = -2375.25340672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.35128619
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = 0.00129755
eigenvalues EBANDS = -295.49747018
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 270.01952559 eV
energy without entropy = 270.01822804 energy(sigma->0) = 270.01909307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.3055009E+03 (-0.2972085E+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 = 1395.59724571
-Hartree energ DENC = -2375.25340672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.35128619
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.04124848
eigenvalues EBANDS = -600.95578298
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.48133324 eV
energy without entropy = -35.44008476 energy(sigma->0) = -35.46758374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.8227480E+02 (-0.8195542E+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 = 1395.59724571
-Hartree energ DENC = -2375.25340672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.35128619
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05633807
eigenvalues EBANDS = -683.21549004
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.75612989 eV
energy without entropy = -117.69979182 energy(sigma->0) = -117.73735053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.5171707E+01 (-0.5158850E+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 = 1395.59724571
-Hartree energ DENC = -2375.25340672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.35128619
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641235
eigenvalues EBANDS = -688.38712264
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.92783677 eV
energy without entropy = -122.87142442 energy(sigma->0) = -122.90903266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.1295868E+00 (-0.1294950E+00)
number of electron 44.9999985 magnetization
augmentation part 1.3023488 magnetization
Broyden mixing:
rms(total) = 0.20845E+01 rms(broyden)= 0.20839E+01
rms(prec ) = 0.24424E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2375.25340672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.35128619
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641880
eigenvalues EBANDS = -688.51670294
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.05742352 eV
energy without entropy = -123.00100473 energy(sigma->0) = -123.03861726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) : 0.1327768E+02 (-0.3448514E+01)
number of electron 44.9999989 magnetization
augmentation part 1.0155983 magnetization
Broyden mixing:
rms(total) = 0.10297E+01 rms(broyden)= 0.10295E+01
rms(prec ) = 0.11345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
1.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2473.22221361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.24367862
PAW double counting = 1974.40936926 -1944.45082115
entropy T*S EENTRO = -0.05641880
eigenvalues EBANDS = -582.14404994
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.77973986 eV
energy without entropy = -109.72332106 energy(sigma->0) = -109.76093359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.1580363E+01 (-0.5497384E+00)
number of electron 44.9999989 magnetization
augmentation part 0.9442716 magnetization
Broyden mixing:
rms(total) = 0.50701E+00 rms(broyden)= 0.50689E+00
rms(prec ) = 0.55999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3727
1.3727 1.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2519.37350117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.28572338
PAW double counting = 3172.32218746 -3142.56370587
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -537.25437806
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.19937733 eV
energy without entropy = -108.14295849 energy(sigma->0) = -108.18057105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) : 0.5016853E+00 (-0.4905991E-01)
number of electron 44.9999989 magnetization
augmentation part 0.9593665 magnetization
Broyden mixing:
rms(total) = 0.18092E+00 rms(broyden)= 0.18090E+00
rms(prec ) = 0.22083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.2913 1.1350 1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2538.88204523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68178966
PAW double counting = 3670.73831108 -3640.96541690
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -518.65462750
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.69769201 eV
energy without entropy = -107.64127313 energy(sigma->0) = -107.67888572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.1688786E+00 (-0.2100479E-01)
number of electron 44.9999989 magnetization
augmentation part 0.9520788 magnetization
Broyden mixing:
rms(total) = 0.46234E-01 rms(broyden)= 0.46203E-01
rms(prec ) = 0.77667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3902
2.2033 1.0097 1.0097 1.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2558.58396546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89746311
PAW double counting = 3995.28552220 -3965.53993897
entropy T*S EENTRO = -0.05641583
eigenvalues EBANDS = -499.97219421
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.52881340 eV
energy without entropy = -107.47239757 energy(sigma->0) = -107.51000813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.9934306E-02 (-0.1102448E-02)
number of electron 44.9999989 magnetization
augmentation part 0.9507133 magnetization
Broyden mixing:
rms(total) = 0.32113E-01 rms(broyden)= 0.32110E-01
rms(prec ) = 0.59227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
2.4770 2.4770 1.0309 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2562.20470388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98052713
PAW double counting = 3977.50399216 -3947.73861529
entropy T*S EENTRO = -0.05640544
eigenvalues EBANDS = -496.44438954
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.51887910 eV
energy without entropy = -107.46247365 energy(sigma->0) = -107.50007728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 315
total energy-change (2. order) : 0.1049844E-01 (-0.3430341E-02)
number of electron 44.9999989 magnetization
augmentation part 0.9529161 magnetization
Broyden mixing:
rms(total) = 0.23972E-01 rms(broyden)= 0.23965E-01
rms(prec ) = 0.33863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
2.6989 2.6989 1.0666 1.0666 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2571.93744826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24762260
PAW double counting = 3946.24904217 -3916.44212936
entropy T*S EENTRO = -0.05594197
eigenvalues EBANDS = -487.01024160
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.50838065 eV
energy without entropy = -107.45243868 energy(sigma->0) = -107.48973333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.1095010E-02 (-0.4313697E-03)
number of electron 44.9999989 magnetization
augmentation part 0.9501865 magnetization
Broyden mixing:
rms(total) = 0.13254E-01 rms(broyden)= 0.13251E-01
rms(prec ) = 0.22301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5831
3.0803 2.4982 0.9273 1.2255 1.2255 1.0625 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2573.68732894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29284810
PAW double counting = 3942.31093384 -3912.50847098
entropy T*S EENTRO = -0.05549982
eigenvalues EBANDS = -485.30267364
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.50947566 eV
energy without entropy = -107.45397585 energy(sigma->0) = -107.49097572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.5850421E-02 (-0.6115881E-03)
number of electron 44.9999989 magnetization
augmentation part 0.9493085 magnetization
Broyden mixing:
rms(total) = 0.10661E-01 rms(broyden)= 0.10655E-01
rms(prec ) = 0.16182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
3.2781 2.5348 1.4746 1.1742 1.1742 0.8914 1.0618 1.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2575.49858095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31678918
PAW double counting = 3942.16996583 -3912.36721920
entropy T*S EENTRO = -0.05516336
eigenvalues EBANDS = -483.52183334
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.51532608 eV
energy without entropy = -107.46016272 energy(sigma->0) = -107.49693830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.3335018E-02 (-0.1579062E-03)
number of electron 44.9999989 magnetization
augmentation part 0.9497232 magnetization
Broyden mixing:
rms(total) = 0.36474E-02 rms(broyden)= 0.36466E-02
rms(prec ) = 0.82488E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7925
4.9368 2.4947 2.4947 1.0359 1.0359 1.1050 1.1050 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2576.66922197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32605171
PAW double counting = 3937.46898589 -3907.66605545
entropy T*S EENTRO = -0.05511853
eigenvalues EBANDS = -482.36401851
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.51866110 eV
energy without entropy = -107.46354257 energy(sigma->0) = -107.50028826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3541897E-02 (-0.6046099E-04)
number of electron 44.9999989 magnetization
augmentation part 0.9498286 magnetization
Broyden mixing:
rms(total) = 0.24860E-02 rms(broyden)= 0.24853E-02
rms(prec ) = 0.48989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
5.7053 2.8198 2.2895 1.9264 1.0600 1.0600 1.1348 1.1348 0.9078 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2577.73428302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33264286
PAW double counting = 3935.69696833 -3905.89492166
entropy T*S EENTRO = -0.05500531
eigenvalues EBANDS = -481.30831996
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.52220300 eV
energy without entropy = -107.46719769 energy(sigma->0) = -107.50386790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.4512831E-02 (-0.5676420E-04)
number of electron 44.9999989 magnetization
augmentation part 0.9495443 magnetization
Broyden mixing:
rms(total) = 0.18759E-02 rms(broyden)= 0.18755E-02
rms(prec ) = 0.28952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9697
6.3826 3.3016 2.3960 2.2235 1.0292 1.0292 1.2003 1.2003 1.0095 1.0095
0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1395.59724571
-Hartree energ DENC = -2577.98506399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32321279
PAW double counting = 3937.35580667 -3907.55437144
entropy T*S EENTRO = -0.05504595
eigenvalues EBANDS = -481.05196967
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.52671583 eV
energy without entropy = -107.47166988 energy(sigma->0) = -107.50836718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------