vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.19 01:43:44
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.397 0.437 0.507- 3 1.62 2 1.65 5 1.77 7 1.82
2 0.458 0.455 0.436- 4 1.41 1 1.65
3 0.349 0.354 0.477- 6 1.45 1 1.62
4 0.442 0.512 0.364- 9 1.08 8 1.10 10 1.11 2 1.41
5 0.432 0.421 0.614- 11 1.07 12 1.08 1 1.77
6 0.374 0.264 0.486- 14 1.10 16 1.10 15 1.12 3 1.45
7 0.334 0.525 0.512- 19 1.12 18 1.12 17 1.16 1 1.82
8 0.411 0.483 0.310- 4 1.10
9 0.416 0.569 0.392- 4 1.08
10 0.487 0.541 0.332- 4 1.11
11 0.400 0.419 0.670- 5 1.07
12 0.486 0.426 0.625- 5 1.08
13 0.474 0.610 0.548- 22 1.03
14 0.339 0.215 0.459- 6 1.10
15 0.420 0.258 0.442- 6 1.12
16 0.383 0.247 0.556- 6 1.10
17 0.352 0.596 0.530- 7 1.16
18 0.309 0.522 0.445- 7 1.12
19 0.301 0.495 0.564- 7 1.12
20 0.509 0.635 0.452- 22 1.01
21 0.555 0.626 0.540- 22 1.00
22 0.511 0.648 0.518- 21 1.00 20 1.01 13 1.03
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 .
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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.396567780 0.436751660 0.507398330
0.457733840 0.455176620 0.436047380
0.349291050 0.354455230 0.477134400
0.441540860 0.512431240 0.364258490
0.432359490 0.421136720 0.614166150
0.374492350 0.264160270 0.485570880
0.333940190 0.524921080 0.512025090
0.411363420 0.483468820 0.310257030
0.415651470 0.568951810 0.392269520
0.486958950 0.540906450 0.332366510
0.399576310 0.418906080 0.670119970
0.485630060 0.426375920 0.624562370
0.474272380 0.610173640 0.547529750
0.338816250 0.214950300 0.459144130
0.420036950 0.257974140 0.442418890
0.383435260 0.247256390 0.556036780
0.352260280 0.595917960 0.529664480
0.308659020 0.521830180 0.445293850
0.301008430 0.495045170 0.564125760
0.509220490 0.635372280 0.452005010
0.555181250 0.625917330 0.539952970
0.511109570 0.647912440 0.517816060
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 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 1 k-points in 1st BZ
the following 1 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 1.00000000 1 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 38
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 = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 14 1
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 51.0000 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 = 53 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 = 0.66E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.367729 0.694906 1.839838 0.135224
Thomas-Fermi vector in A = 1.293057
Write flags
LWAVE = T 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
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
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
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 12
real space projection scheme for non local part
use partial core corrections
no Harris-corrections to forces
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.39656778 0.43675166 0.50739833
0.45773384 0.45517662 0.43604738
0.34929105 0.35445523 0.47713440
0.44154086 0.51243124 0.36425849
0.43235949 0.42113672 0.61416615
0.37449235 0.26416027 0.48557088
0.33394019 0.52492108 0.51202509
0.41136342 0.48346882 0.31025703
0.41565147 0.56895181 0.39226952
0.48695895 0.54090645 0.33236651
0.39957631 0.41890608 0.67011997
0.48563006 0.42637592 0.62456237
0.47427238 0.61017364 0.54752975
0.33881625 0.21495030 0.45914413
0.42003695 0.25797414 0.44241889
0.38343526 0.24725639 0.55603678
0.35226028 0.59591796 0.52966448
0.30865902 0.52183018 0.44529385
0.30100843 0.49504517 0.56412576
0.50922049 0.63537228 0.45200501
0.55518125 0.62591733 0.53995297
0.51110957 0.64791244 0.51781606
position of ions in cartesian coordinates (Angst):
7.93135560 6.55127490 7.61097495
9.15467680 6.82764930 6.54071070
6.98582100 5.31682845 7.15701600
8.83081720 7.68646860 5.46387735
8.64718980 6.31705080 9.21249225
7.48984700 3.96240405 7.28356320
6.67880380 7.87381620 7.68037635
8.22726840 7.25203230 4.65385545
8.31302940 8.53427715 5.88404280
9.73917900 8.11359675 4.98549765
7.99152620 6.28359120 10.05179955
9.71260120 6.39563880 9.36843555
9.48544760 9.15260460 8.21294625
6.77632500 3.22425450 6.88716195
8.40073900 3.86961210 6.63628335
7.66870520 3.70884585 8.34055170
7.04520560 8.93876940 7.94496720
6.17318040 7.82745270 6.67940775
6.02016860 7.42567755 8.46188640
10.18440980 9.53058420 6.78007515
11.10362500 9.38875995 8.09929455
10.22219140 9.71868660 7.76724090
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.237 (default was 0.989)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.874 (default was 0.699)
energy cutoff for augmentation 1600.0
for species 4 augmentation radius 0.650 (default was 0.520)
energy cutoff for augmentation 1600.0
for species 5 augmentation radius 0.886 (default was 0.709)
energy cutoff for augmentation 1600.0
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 423953. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3410. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 67. kBytes
HF : 23. kBytes
wavefun : 74823. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 51.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2533
Maximum index for augmentation-charges 2260 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.5292304E+03 (-0.7104884E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4662.65466735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.79530406
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = 0.00889551
eigenvalues EBANDS = 124.92813973
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 529.23038790 eV
energy without entropy = 529.22149239 energy(sigma->0) = 529.22742273
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3614084E+03 (-0.3355941E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4662.65466735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.79530406
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = 0.00720159
eigenvalues EBANDS = -236.47855396
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 167.82200029 eV
energy without entropy = 167.81479870 energy(sigma->0) = 167.81959976
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3773428E+03 (-0.3512505E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4662.65466735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.79530406
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.02148051
eigenvalues EBANDS = -613.79270701
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -209.52083486 eV
energy without entropy = -209.49935435 energy(sigma->0) = -209.51367469
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1924921E+03 (-0.1846053E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4662.65466735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.79530406
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -806.24991834
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -402.01298463 eV
energy without entropy = -401.95656567 energy(sigma->0) = -401.99417831
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2649705E+03 (-0.5636485E+02)
number of electron 50.9999996 magnetization
augmentation part 2.5316437 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4662.65466735
-exchange EXHF = 119.21526110
-V(xc)+E(xc) XCENC = 115.95635948
PAW double counting = 1479.12216159 -1469.61099418
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -928.25645767
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -137.04244123 eV
energy without entropy = -136.98602227 energy(sigma->0) = -137.02363491
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2887376E+02 (-0.4712440E+02)
number of electron 50.9999997 magnetization
augmentation part 2.0321441 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -5041.02682878
-exchange EXHF = 128.33747492
-V(xc)+E(xc) XCENC = 132.52101544
PAW double counting = 6655.26674644 -6648.77574221
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -543.67723811
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -108.16867649 eV
energy without entropy = -108.11225753 energy(sigma->0) = -108.14987017
exchange ACFDT corr. = -0.39451891 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1909921E+02 (-0.8820736E+01)
number of electron 50.9999997 magnetization
augmentation part 1.9210140 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4791.67525135
-exchange EXHF = 116.97838187
-V(xc)+E(xc) XCENC = 121.94253329
PAW double counting = 6557.59786939 -6549.56752462
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -791.72978608
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -127.26788168 eV
energy without entropy = -127.21146272 energy(sigma->0) = -127.24907536
exchange ACFDT corr. = -0.44144450 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4021205E+01 (-0.4416394E+01)
number of electron 50.9999997 magnetization
augmentation part 1.9777609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4834.17071371
-exchange EXHF = 117.88639825
-V(xc)+E(xc) XCENC = 122.55407712
PAW double counting = 6267.29382313 -6258.78284093
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -755.25572674
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -131.28908708 eV
energy without entropy = -131.23266812 energy(sigma->0) = -131.27028076
exchange ACFDT corr. = -0.49564485 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1654369E+01 (-0.1254055E+01)
number of electron 50.9999997 magnetization
augmentation part 2.0109092 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4916.45962039
-exchange EXHF = 121.16450237
-V(xc)+E(xc) XCENC = 125.45538308
PAW double counting = 5986.28238595 -5977.82497228
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -680.74703069
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -132.94345614 eV
energy without entropy = -132.88703719 energy(sigma->0) = -132.92464982
exchange ACFDT corr. = -0.52507113 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6587009E+00 (-0.8114711E+00)
number of electron 50.9999998 magnetization
augmentation part 2.0008948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4926.16693266
-exchange EXHF = 121.81568064
-V(xc)+E(xc) XCENC = 126.02124138
PAW double counting = 5792.48703079 -5784.13214343
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -672.81292958
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -133.60215704 eV
energy without entropy = -133.54573808 energy(sigma->0) = -133.58335072
exchange ACFDT corr. = -0.54247167 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3927801E+00 (-0.2333157E+00)
number of electron 50.9999998 magnetization
augmentation part 1.9982355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4901.24119464
-exchange EXHF = 121.04402195
-V(xc)+E(xc) XCENC = 125.31776857
PAW double counting = 5667.66689153 -5659.29863396
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -696.66968637
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -133.99493710 eV
energy without entropy = -133.93851815 energy(sigma->0) = -133.97613078
exchange ACFDT corr. = -0.55309162 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1255873E+00 (-0.1139485E+00)
number of electron 50.9999997 magnetization
augmentation part 2.0036709 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3235.29086541
-Hartree energ DENC = -4896.60749048
-exchange EXHF = 120.87135021
-V(xc)+E(xc) XCENC = 125.16950369
PAW double counting = 5611.52649775 -5603.14319909
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -701.12308234
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.12052445 eV
energy without entropy = -134.06410549 energy(sigma->0) = -134.10171813
exchange ACFDT corr. = -0.55817270 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------