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 2026.01.04 18:38:14
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 1
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 = 2
MAGMOM = 0.001 19*0 0.107 6*0
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 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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 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 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
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 = 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 1.30 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
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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.628 0.568 0.508- 3 1.64 4 1.64 2 1.64
2 0.662 0.616 0.386- 22 1.45 1 1.64
3 0.660 0.647 0.613- 24 1.45 1 1.64
4 0.684 0.451 0.533- 26 1.45 1 1.64
5 0.424 0.557 0.495-
6 0.581 0.603 0.242- 22 1.10
7 0.538 0.702 0.340- 22 1.10
8 0.615 0.796 0.176- 23 1.10
9 0.724 0.724 0.205- 23 1.10
10 0.680 0.825 0.301- 23 1.10
11 0.657 0.814 0.565- 24 1.10
12 0.548 0.761 0.621- 24 1.10
13 0.630 0.885 0.759- 25 1.10
14 0.734 0.799 0.753- 25 1.10
15 0.626 0.745 0.810- 25 1.10
16 0.630 0.305 0.464- 26 1.10
17 0.691 0.394 0.368- 26 1.10
18 0.790 0.226 0.418- 27 1.10
19 0.786 0.265 0.561- 27 1.10
20 0.847 0.352 0.463- 27 1.10
21 0.353 0.554 0.487-
22 0.602 0.668 0.301- 7 1.10 6 1.10 2 1.45 23 1.51
23 0.659 0.758 0.243- 9 1.10 10 1.10 8 1.10 22 1.51
24 0.626 0.760 0.630- 12 1.10 11 1.10 3 1.45 25 1.51
25 0.656 0.799 0.745- 14 1.10 15 1.10 13 1.10 24 1.51
26 0.692 0.360 0.454- 16 1.10 17 1.10 4 1.45 27 1.51
27 0.784 0.298 0.476- 19 1.10 20 1.10 18 1.10 26 1.51
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.1666666667
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 14.0000000000, 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 structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 2016.0000
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.628083130 0.568477910 0.508036010
0.661618340 0.616010590 0.386018240
0.660484060 0.646887910 0.612924630
0.683676860 0.450918830 0.533176090
0.424219810 0.557425770 0.495060020
0.580507090 0.602955650 0.242059530
0.537625890 0.701999380 0.340186650
0.614802480 0.795652960 0.176340530
0.723902870 0.724125760 0.204698260
0.679686700 0.824821490 0.301082150
0.657177320 0.814084060 0.564903510
0.548314020 0.761242130 0.621274860
0.630277040 0.884657060 0.758655460
0.734377320 0.798789960 0.753346470
0.625860240 0.744862480 0.809677480
0.629814360 0.305457130 0.464228540
0.691153490 0.393916090 0.368391770
0.789633500 0.226417760 0.417618230
0.786019060 0.265301220 0.561216680
0.846593980 0.351627630 0.462895070
0.353379090 0.553982710 0.486551110
0.602477710 0.668150730 0.301275180
0.658770690 0.758348420 0.242842790
0.626416030 0.760032100 0.630029720
0.656184930 0.798938400 0.744658260
0.692137970 0.360190790 0.453625240
0.784087750 0.297544790 0.475582220
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
25 25
26 26
27 27
----------------------------------------------------------------------------------------
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)
0.071428571 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.071428571 0.041666667 0.041666667
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 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 48
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 252000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 70 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 140 NGYF= 120 NGZF= 120
support grid NGXF= 140 NGYF= 120 NGZF= 120
ions per type = 1 3 17 6
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 = 2 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. 22.83 19.57 19.57*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= -0.448E-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 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 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 = 0.52E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.67 503.88
Fermi-wavevector in a.u.,A,eV,Ry = 0.515654 0.974444 3.617773 0.265899
Thomas-Fermi vector in A = 1.531204
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
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 16
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 : 2016.00
direct lattice vectors reciprocal lattice vectors
14.000000000 0.000000000 0.000000000 0.071428571 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
14.000000000 12.000000000 12.000000000 0.071428571 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 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)
0.62808313 0.56847791 0.50803601
0.66161834 0.61601059 0.38601824
0.66048406 0.64688791 0.61292463
0.68367686 0.45091883 0.53317609
0.42421981 0.55742577 0.49506002
0.58050709 0.60295565 0.24205953
0.53762589 0.70199938 0.34018665
0.61480248 0.79565296 0.17634053
0.72390287 0.72412576 0.20469826
0.67968670 0.82482149 0.30108215
0.65717732 0.81408406 0.56490351
0.54831402 0.76124213 0.62127486
0.63027704 0.88465706 0.75865546
0.73437732 0.79878996 0.75334647
0.62586024 0.74486248 0.80967748
0.62981436 0.30545713 0.46422854
0.69115349 0.39391609 0.36839177
0.78963350 0.22641776 0.41761823
0.78601906 0.26530122 0.56121668
0.84659398 0.35162763 0.46289507
0.35337909 0.55398271 0.48655111
0.60247771 0.66815073 0.30127518
0.65877069 0.75834842 0.24284279
0.62641603 0.76003210 0.63002972
0.65618493 0.79893840 0.74465826
0.69213797 0.36019079 0.45362524
0.78408775 0.29754479 0.47558222
position of ions in cartesian coordinates (Angst):
8.79316382 6.82173492 6.09643212
9.26265676 7.39212708 4.63221888
9.24677684 7.76265492 7.35509556
9.57147604 5.41102596 6.39811308
5.93907734 6.68910924 5.94072024
8.12709926 7.23546780 2.90471436
7.52676246 8.42399256 4.08223980
8.60723472 9.54783552 2.11608636
10.13464018 8.68950912 2.45637912
9.51561380 9.89785788 3.61298580
9.20048248 9.76900872 6.77884212
7.67639628 9.13490556 7.45529832
8.82387856 10.61588472 9.10386552
10.28128248 9.58547952 9.04015764
8.76204336 8.93834976 9.71612976
8.81740104 3.66548556 5.57074248
9.67614886 4.72699308 4.42070124
11.05486900 2.71701312 5.01141876
11.00426684 3.18361464 6.73460016
11.85231572 4.21953156 5.55474084
4.94730726 6.64779252 5.83861332
8.43468794 8.01780876 3.61530216
9.22278966 9.10018104 2.91411348
8.76982442 9.12038520 7.56035664
9.18658902 9.58726080 8.93589912
9.68993158 4.32228948 5.44350288
10.97722850 3.57053748 5.70698664
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 36605
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 36632
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 36632
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 36600
maximum and minimum number of plane-waves per node : 36632 36600
maximum number of plane-waves: 36632
maximum index in each direction:
IXMAX= 22 IYMAX= 19 IZMAX= 19
IXMIN= -22 IYMIN= -20 IZMIN= -20
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 176489. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2223. kBytes
fftplans : 18227. kBytes
grid : 69350. kBytes
one-center: 165. kBytes
wavefun : 56524. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 39 NGZ = 39
(NGX =140 NGY =120 NGZ =120)
gives a total of 68445 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization 0.1080000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 1027 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.140
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.4162280E+03 (-0.1698217E+04)
number of electron 63.0000000 magnetization 0.1080000
augmentation part 63.0000000 magnetization 0.1080000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4708.18899854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.73299161
PAW double counting = 1815.17967868 -1806.54975558
entropy T*S EENTRO = -0.01906398
eigenvalues EBANDS = -450.64714360
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.22795614 eV
energy without entropy = 416.24702011 energy(sigma->0) = 416.23431080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.4288659E+03 (-0.4039150E+03)
number of electron 63.0000000 magnetization 0.1080000
augmentation part 63.0000000 magnetization 0.1080000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4708.18899854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.73299161
PAW double counting = 1815.17967868 -1806.54975558
entropy T*S EENTRO = 0.00682437
eigenvalues EBANDS = -879.53892647
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.63793838 eV
energy without entropy = -12.64476276 energy(sigma->0) = -12.64021317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1355514E+03 (-0.1346562E+03)
number of electron 63.0000000 magnetization 0.1080000
augmentation part 63.0000000 magnetization 0.1080000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4708.18899854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.73299161
PAW double counting = 1815.17967868 -1806.54975558
entropy T*S EENTRO = 0.01296538
eigenvalues EBANDS = -1015.09643460
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.18930551 eV
energy without entropy = -148.20227089 energy(sigma->0) = -148.19362730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.8858846E+01 (-0.8827999E+01)
number of electron 63.0000000 magnetization 0.1080000
augmentation part 63.0000000 magnetization 0.1080000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4708.18899854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.73299161
PAW double counting = 1815.17967868 -1806.54975558
entropy T*S EENTRO = 0.01993468
eigenvalues EBANDS = -1023.96224946
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.04815107 eV
energy without entropy = -157.06808575 energy(sigma->0) = -157.05479596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2204075E+00 (-0.2201272E+00)
number of electron 62.9999967 magnetization 0.3472728
augmentation part 3.1225022 magnetization -0.6504657
Broyden mixing:
rms(total) = 0.21962E+01 rms(broyden)= 0.21942E+01
rms(prec ) = 0.25662E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4708.18899854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.73299161
PAW double counting = 1815.17967868 -1806.54975558
entropy T*S EENTRO = 0.02030951
eigenvalues EBANDS = -1024.18303181
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.26855859 eV
energy without entropy = -157.28886809 energy(sigma->0) = -157.27532842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1224571E+02 (-0.2787367E+01)
number of electron 62.9999973 magnetization 0.5844216
augmentation part 2.7359237 magnetization -0.3851741
Broyden mixing:
rms(total) = 0.11040E+01 rms(broyden)= 0.11037E+01
rms(prec ) = 0.12359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4840.18475347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.27261518
PAW double counting = 2933.65304208 -2926.45899036
entropy T*S EENTRO = 0.01181223
eigenvalues EBANDS = -886.03681928
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.02284607 eV
energy without entropy = -145.03465830 energy(sigma->0) = -145.02678348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.2168909E+01 (-0.5134979E+00)
number of electron 62.9999975 magnetization 0.7675107
augmentation part 2.6624366 magnetization -0.2058344
Broyden mixing:
rms(total) = 0.54086E+00 rms(broyden)= 0.54073E+00
rms(prec ) = 0.59811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
0.9638 1.5712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4907.67920296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.32056422
PAW double counting = 4201.75431987 -4194.82659420
entropy T*S EENTRO = 0.01205798
eigenvalues EBANDS = -820.15532995
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.85393749 eV
energy without entropy = -142.86599547 energy(sigma->0) = -142.85795682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3249185E+00 (-0.8973939E-01)
number of electron 62.9999975 magnetization 0.8460413
augmentation part 2.6830163 magnetization -0.1271121
Broyden mixing:
rms(total) = 0.26471E+00 rms(broyden)= 0.26468E+00
rms(prec ) = 0.29263E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.0771 1.1959 0.6051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4936.50574066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.08897943
PAW double counting = 4914.90840384 -4907.93429075
entropy T*S EENTRO = 0.01228760
eigenvalues EBANDS = -792.81890602
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.52901901 eV
energy without entropy = -142.54130660 energy(sigma->0) = -142.53311487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.2900730E-01 (-0.8520095E-02)
number of electron 62.9999975 magnetization 0.9078876
augmentation part 2.6731581 magnetization -0.0652623
Broyden mixing:
rms(total) = 0.84512E-01 rms(broyden)= 0.84494E-01
rms(prec ) = 0.12061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
2.2101 1.3498 1.0228 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4950.02551008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.76825668
PAW double counting = 5120.58614298 -5113.63499627
entropy T*S EENTRO = 0.01218800
eigenvalues EBANDS = -779.92634057
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.50001171 eV
energy without entropy = -142.51219970 energy(sigma->0) = -142.50407437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.3909945E-03 (-0.6587039E-02)
number of electron 62.9999976 magnetization 0.9394568
augmentation part 2.6563657 magnetization -0.0327216
Broyden mixing:
rms(total) = 0.44640E-01 rms(broyden)= 0.44607E-01
rms(prec ) = 0.75068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
2.0674 1.8110 0.9283 0.9283 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.57899788
Ewald energy TEWEN = 2872.38581680
-Hartree energ DENC = -4960.12680019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.14156226
PAW double counting = 5174.17501202 -5167.21967478
entropy T*S EENTRO = 0.01204113
eigenvalues EBANDS = -770.20279068
atomic energy EATOM = 2494.75543287
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.50040270 eV
energy without entropy = -142.51244383 energy(sigma->0) = -142.50441641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------