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 2024.01.31 21:06:30
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 = 60
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 = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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
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 = 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
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.502 0.475 0.534- 25 1.96 27 1.96 5 2.16 2 2.51
2 0.541 0.568 0.400- 4 1.39 3 1.45 1 2.51
3 0.628 0.611 0.405- 8 1.03 10 1.04 9 1.07 2 1.45
4 0.517 0.552 0.312- 11 1.05 13 1.07 12 1.09 2 1.39
5 0.541 0.506 0.668- 24 1.09 6 1.51 7 1.52 1 2.16
6 0.635 0.541 0.674- 20 1.09 18 1.09 19 1.10 5 1.51
7 0.525 0.424 0.726- 23 1.09 21 1.09 22 1.09 5 1.52
8 0.644 0.622 0.471- 3 1.03
9 0.682 0.576 0.375- 3 1.07
10 0.625 0.672 0.374- 3 1.04
11 0.512 0.613 0.278- 4 1.05
12 0.453 0.518 0.310- 4 1.09
13 0.567 0.514 0.277- 4 1.07
14 0.541 0.329 0.460- 25 0.92
15 0.451 0.617 0.456- 17 0.66 26 1.00
16 0.341 0.475 0.510- 27 0.90
17 0.413 0.637 0.449- 15 0.66 26 0.82
18 0.683 0.491 0.651- 6 1.09
19 0.645 0.602 0.636- 6 1.10
20 0.652 0.556 0.743- 6 1.09
21 0.539 0.441 0.795- 7 1.09
22 0.568 0.369 0.707- 7 1.09
23 0.456 0.400 0.723- 7 1.09
24 0.495 0.559 0.686- 5 1.09
25 0.571 0.374 0.488- 14 0.92 1 1.96
26 0.401 0.623 0.500- 17 0.82 15 1.00
27 0.379 0.430 0.523- 16 0.90 1 1.96
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.501541280 0.474727670 0.533658050
0.541186360 0.568071530 0.400461970
0.627643310 0.611080100 0.405317000
0.517471910 0.551751450 0.312251370
0.541021540 0.506028410 0.668346970
0.635336370 0.540803590 0.673935860
0.524854800 0.424173460 0.726040680
0.644270110 0.622297170 0.470803660
0.682219660 0.576119870 0.375010150
0.625475530 0.672485810 0.373608150
0.511758780 0.612651920 0.278161020
0.452873880 0.518085500 0.310144170
0.567161350 0.513882070 0.277264680
0.540958730 0.329163800 0.459853970
0.451233570 0.616897820 0.456219140
0.341067090 0.474521900 0.509754540
0.412775350 0.637067920 0.448523850
0.682951470 0.490909670 0.651239610
0.645443200 0.602054470 0.635506510
0.651734370 0.556478330 0.742809450
0.539368510 0.440708200 0.795151880
0.567791930 0.368597790 0.707379880
0.456417170 0.400401070 0.722752310
0.494974580 0.559230890 0.686222770
0.571416400 0.374195000 0.488416320
0.401200930 0.623024190 0.499775620
0.379125110 0.430059970 0.523327090
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 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 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
0.066666667 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
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 51
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 1 5 17 3
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-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 = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 74.0000 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 = 0.49E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.458206 0.865884 2.856581 0.209953
Thomas-Fermi vector in A = 1.443392
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 14
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 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
15.000000000 15.000000000 15.000000000 0.066666667 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)
0.50154128 0.47472767 0.53365805
0.54118636 0.56807153 0.40046197
0.62764331 0.61108010 0.40531700
0.51747191 0.55175145 0.31225137
0.54102154 0.50602841 0.66834697
0.63533637 0.54080359 0.67393586
0.52485480 0.42417346 0.72604068
0.64427011 0.62229717 0.47080366
0.68221966 0.57611987 0.37501015
0.62547553 0.67248581 0.37360815
0.51175878 0.61265192 0.27816102
0.45287388 0.51808550 0.31014417
0.56716135 0.51388207 0.27726468
0.54095873 0.32916380 0.45985397
0.45123357 0.61689782 0.45621914
0.34106709 0.47452190 0.50975454
0.41277535 0.63706792 0.44852385
0.68295147 0.49090967 0.65123961
0.64544320 0.60205447 0.63550651
0.65173437 0.55647833 0.74280945
0.53936851 0.44070820 0.79515188
0.56779193 0.36859779 0.70737988
0.45641717 0.40040107 0.72275231
0.49497458 0.55923089 0.68622277
0.57141640 0.37419500 0.48841632
0.40120093 0.62302419 0.49977562
0.37912511 0.43005997 0.52332709
position of ions in cartesian coordinates (Angst):
7.52311920 7.12091505 8.00487075
8.11779540 8.52107295 6.00692955
9.41464965 9.16620150 6.07975500
7.76207865 8.27627175 4.68377055
8.11532310 7.59042615 10.02520455
9.53004555 8.11205385 10.10903790
7.87282200 6.36260190 10.89061020
9.66405165 9.33445755 7.06205490
10.23329490 8.64179805 5.62515225
9.38213295 10.08728715 5.60412225
7.67638170 9.18977880 4.17241530
6.79310820 7.77128250 4.65216255
8.50742025 7.70823105 4.15897020
8.11438095 4.93745700 6.89780955
6.76850355 9.25346730 6.84328710
5.11600635 7.11782850 7.64631810
6.19163025 9.55601880 6.72785775
10.24427205 7.36364505 9.76859415
9.68164800 9.03081705 9.53259765
9.77601555 8.34717495 11.14214175
8.09052765 6.61062300 11.92727820
8.51687895 5.52896685 10.61069820
6.84625755 6.00601605 10.84128465
7.42461870 8.38846335 10.29334155
8.57124600 5.61292500 7.32624480
6.01801395 9.34536285 7.49663430
5.68687665 6.45089955 7.84990635
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 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 98 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)
total amount of memory used by VASP MPI-rank0 231835. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3515. kBytes
fftplans : 48860. kBytes
grid : 132280. kBytes
one-center: 419. kBytes
wavefun : 16761. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 74.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2763
Maximum index for augmentation-charges 2187 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 138
total energy-change (2. order) : 0.5630660E+03 (-0.2040717E+04)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8440.02761328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.49602301
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = -0.04236207
eigenvalues EBANDS = -633.40879253
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 563.06598271 eV
energy without entropy = 563.10834478 energy(sigma->0) = 563.08010340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4813316E+03 (-0.4571521E+03)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8440.02761328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.49602301
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -1114.79439270
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.73434047 eV
energy without entropy = 81.72274461 energy(sigma->0) = 81.73047519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.2161686E+03 (-0.2150780E+03)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8440.02761328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.49602301
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1330.96297688
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43424375 eV
energy without entropy = -134.44583956 energy(sigma->0) = -134.43810902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.1876893E+02 (-0.1871345E+02)
number of electron 74.0000000 magnetization
augmentation part 74.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8440.02761328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.49602301
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1349.73190800
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.20317488 eV
energy without entropy = -153.21477069 energy(sigma->0) = -153.20704015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.4988254E+00 (-0.4985579E+00)
number of electron 73.9999975 magnetization
augmentation part 11.3736962 magnetization
Broyden mixing:
rms(total) = 0.23465E+01 rms(broyden)= 0.23441E+01
rms(prec ) = 0.27588E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8440.02761328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.49602301
PAW double counting = 3392.35190017 -3439.16789012
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1350.23073336
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.70200023 eV
energy without entropy = -153.71359604 energy(sigma->0) = -153.70586550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1765750E+02 (-0.4606569E+01)
number of electron 73.9999975 magnetization
augmentation part 10.6739195 magnetization
Broyden mixing:
rms(total) = 0.10601E+01 rms(broyden)= 0.10594E+01
rms(prec ) = 0.11781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
1.1419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8587.93334915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.28382471
PAW double counting = 4531.40509776 -4576.96509338
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1194.71129166
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.04449838 eV
energy without entropy = -136.05609419 energy(sigma->0) = -136.04836365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.1636613E+01 (-0.6385290E+00)
number of electron 73.9999976 magnetization
augmentation part 10.5581631 magnetization
Broyden mixing:
rms(total) = 0.61570E+00 rms(broyden)= 0.61558E+00
rms(prec ) = 0.66971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5679
1.1791 1.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8645.35072408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.38860158
PAW double counting = 5560.13835515 -5607.39990242
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1137.06052887
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.40788530 eV
energy without entropy = -134.41948111 energy(sigma->0) = -134.41175057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.6170561E+00 (-0.1045985E+00)
number of electron 73.9999976 magnetization
augmentation part 10.5690104 magnetization
Broyden mixing:
rms(total) = 0.13412E+00 rms(broyden)= 0.13404E+00
rms(prec ) = 0.17483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5149
2.2722 1.1363 1.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8687.66604859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.59074350
PAW double counting = 6516.80907424 -6566.43596798
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1093.96494372
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.79082920 eV
energy without entropy = -133.80242501 energy(sigma->0) = -133.79469447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) : 0.8640500E-01 (-0.1950294E-01)
number of electron 73.9999976 magnetization
augmentation part 10.5369968 magnetization
Broyden mixing:
rms(total) = 0.56840E-01 rms(broyden)= 0.56770E-01
rms(prec ) = 0.91095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
1.0352 1.0352 2.1778 1.7519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8708.24074020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.45835661
PAW double counting = 6726.69087951 -6776.47348426
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1074.01574920
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.70442420 eV
energy without entropy = -133.71602001 energy(sigma->0) = -133.70828947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 150
total energy-change (2. order) : 0.2187488E-01 (-0.3735065E-02)
number of electron 73.9999976 magnetization
augmentation part 10.5406730 magnetization
Broyden mixing:
rms(total) = 0.27915E-01 rms(broyden)= 0.27893E-01
rms(prec ) = 0.58238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4530
2.0894 2.0894 1.0967 1.0967 0.8928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8717.57990987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.57132355
PAW double counting = 6720.64664487 -6770.40019207
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1064.79672915
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.68254932 eV
energy without entropy = -133.69414513 energy(sigma->0) = -133.68641459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.8778705E-02 (-0.7314185E-03)
number of electron 73.9999976 magnetization
augmentation part 10.5431036 magnetization
Broyden mixing:
rms(total) = 0.18420E-01 rms(broyden)= 0.18416E-01
rms(prec ) = 0.42694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.4527 2.4527 1.3679 1.0184 1.0184 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8725.05363171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.68690595
PAW double counting = 6709.33627440 -6759.01770416
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1057.50192845
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.67377062 eV
energy without entropy = -133.68536643 energy(sigma->0) = -133.67763589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) : 0.4390034E-02 (-0.1203680E-02)
number of electron 73.9999976 magnetization
augmentation part 10.5424103 magnetization
Broyden mixing:
rms(total) = 0.11219E-01 rms(broyden)= 0.11213E-01
rms(prec ) = 0.24731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5974
3.0697 2.5371 1.3168 1.1687 1.1687 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8736.10683871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.85015238
PAW double counting = 6685.07253489 -6734.60366359
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1046.75787890
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66938058 eV
energy without entropy = -133.68097639 energy(sigma->0) = -133.67324585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.2123351E-02 (-0.3798200E-03)
number of electron 73.9999976 magnetization
augmentation part 10.5408513 magnetization
Broyden mixing:
rms(total) = 0.84951E-02 rms(broyden)= 0.84901E-02
rms(prec ) = 0.15952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
3.8146 2.3800 2.1146 1.4819 1.0367 1.0367 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8741.98144864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.91633021
PAW double counting = 6675.32207023 -6724.79675684
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1041.00801224
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.67150393 eV
energy without entropy = -133.68309974 energy(sigma->0) = -133.67536920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.1014445E-01 (-0.1881331E-03)
number of electron 73.9999976 magnetization
augmentation part 10.5416753 magnetization
Broyden mixing:
rms(total) = 0.44462E-02 rms(broyden)= 0.44439E-02
rms(prec ) = 0.84845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
4.9974 2.6510 2.3009 1.2312 1.2312 1.0674 1.0674 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8745.41645459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.92558019
PAW double counting = 6679.30608314 -6728.77163862
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1037.60153185
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.68164838 eV
energy without entropy = -133.69324419 energy(sigma->0) = -133.68551365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.6528893E-02 (-0.7307766E-04)
number of electron 73.9999976 magnetization
augmentation part 10.5415781 magnetization
Broyden mixing:
rms(total) = 0.26694E-02 rms(broyden)= 0.26681E-02
rms(prec ) = 0.51097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9179
5.9804 2.8283 2.3480 1.7094 1.1767 1.1767 1.0423 1.0423 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.90918945
Ewald energy TEWEN = 5007.81359612
-Hartree energ DENC = -8746.75298922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.92094506
PAW double counting = 6679.07860107 -6728.53840747
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1036.27264005
atomic energy EATOM = 4402.14193196
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.68817728 eV
energy without entropy = -133.69977309 energy(sigma->0) = -133.69204255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------