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 2024.10.09 22:24:24
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 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
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
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 = 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
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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.364 0.442 0.537- 3 0.77 2 0.97 31 2.20
2 0.367 0.499 0.567- 1 0.97
3 0.396 0.439 0.508- 1 0.77
4 0.290 0.770 0.661- 25 1.09
5 0.210 0.719 0.645- 25 1.10
6 0.272 0.663 0.708- 25 1.09
7 0.361 0.845 0.364- 26 1.08
8 0.280 0.884 0.386- 26 1.10
9 0.349 0.926 0.446- 26 1.07
10 0.191 0.389 0.655- 27 1.06
11 0.302 0.361 0.642-
12 0.256 0.475 0.647- 27 1.10
13 0.348 0.218 0.420- 28 1.08
14 0.267 0.238 0.460- 28 1.09
15 0.287 0.260 0.346- 28 1.10
16 0.171 0.762 0.473- 29 1.08
17 0.198 0.747 0.364- 29 1.09
18 0.174 0.655 0.428- 29 1.08
19 0.195 0.508 0.351- 30 1.08
20 0.257 0.454 0.287- 30 1.09
21 0.192 0.393 0.336- 30 1.08
22 0.335 0.622 0.343- 24 0.94
23 0.386 0.615 0.429- 24 1.06
24 0.337 0.628 0.405- 22 0.94 23 1.06 32 1.83
25 0.264 0.707 0.651- 6 1.09 4 1.09 5 1.10 33 1.42
26 0.328 0.866 0.416- 9 1.07 7 1.08 8 1.10 34 1.40
27 0.233 0.414 0.620- 10 1.06 12 1.10 35 1.40
28 0.306 0.262 0.415- 13 1.08 14 1.09 15 1.10 36 1.41
29 0.200 0.719 0.431- 18 1.08 16 1.08 17 1.09 32 1.87
30 0.225 0.448 0.346- 19 1.08 21 1.08 20 1.09 31 1.86
31 0.277 0.434 0.449- 36 1.64 35 1.64 30 1.86 1 2.20
32 0.287 0.704 0.473- 34 1.64 33 1.65 24 1.83 29 1.87
33 0.289 0.663 0.574- 25 1.42 32 1.65
34 0.323 0.802 0.483- 26 1.40 32 1.64
35 0.221 0.418 0.528- 27 1.40 31 1.64
36 0.327 0.348 0.440- 28 1.41 31 1.64
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)
0.364044680 0.441901220 0.537194950
0.367321510 0.499090260 0.567066180
0.395600210 0.439214700 0.508045200
0.289873830 0.769620890 0.661453780
0.209578870 0.719436430 0.644907180
0.272028940 0.663428370 0.707835540
0.361476320 0.844679740 0.363808530
0.279706070 0.883667140 0.386419330
0.348984770 0.925559520 0.445749340
0.191317210 0.389475450 0.655356280
0.301978430 0.361232160 0.641851430
0.255799080 0.475020020 0.646972360
0.348239460 0.217533610 0.420075820
0.266618400 0.237528920 0.460213690
0.286744480 0.260017170 0.346404950
0.170882730 0.762485920 0.473402910
0.198205610 0.746591810 0.364234100
0.173858490 0.655227700 0.428368580
0.195085550 0.507663010 0.350782810
0.256536230 0.454147590 0.287422510
0.191574920 0.392612050 0.335676350
0.334901510 0.621547900 0.342517510
0.385873960 0.615126850 0.429176930
0.336782590 0.627919980 0.404860240
0.263723310 0.706593700 0.650588640
0.328352730 0.866440810 0.416222740
0.232909140 0.414492460 0.619577960
0.305553870 0.261868050 0.415468590
0.199624310 0.718550000 0.430918260
0.225213210 0.448176610 0.346246750
0.276510730 0.433927470 0.448904900
0.287204470 0.704252430 0.472820790
0.289071840 0.662533330 0.574211930
0.323439880 0.801711610 0.483341310
0.221188900 0.417628330 0.527853950
0.326799330 0.348174340 0.440390290
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
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 36
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 22 7 2 4
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 = 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
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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.40E-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 = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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 19
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 : 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)
0.36404468 0.44190122 0.53719495
0.36732151 0.49909026 0.56706618
0.39560021 0.43921470 0.50804520
0.28987383 0.76962089 0.66145378
0.20957887 0.71943643 0.64490718
0.27202894 0.66342837 0.70783554
0.36147632 0.84467974 0.36380853
0.27970607 0.88366714 0.38641933
0.34898477 0.92555952 0.44574934
0.19131721 0.38947545 0.65535628
0.30197843 0.36123216 0.64185143
0.25579908 0.47502002 0.64697236
0.34823946 0.21753361 0.42007582
0.26661840 0.23752892 0.46021369
0.28674448 0.26001717 0.34640495
0.17088273 0.76248592 0.47340291
0.19820561 0.74659181 0.36423410
0.17385849 0.65522770 0.42836858
0.19508555 0.50766301 0.35078281
0.25653623 0.45414759 0.28742251
0.19157492 0.39261205 0.33567635
0.33490151 0.62154790 0.34251751
0.38587396 0.61512685 0.42917693
0.33678259 0.62791998 0.40486024
0.26372331 0.70659370 0.65058864
0.32835273 0.86644081 0.41622274
0.23290914 0.41449246 0.61957796
0.30555387 0.26186805 0.41546859
0.19962431 0.71855000 0.43091826
0.22521321 0.44817661 0.34624675
0.27651073 0.43392747 0.44890490
0.28720447 0.70425243 0.47282079
0.28907184 0.66253333 0.57421193
0.32343988 0.80171161 0.48334131
0.22118890 0.41762833 0.52785395
0.32679933 0.34817434 0.44039029
position of ions in cartesian coordinates (Angst):
7.28089360 6.62851830 8.05792425
7.34643020 7.48635390 8.50599270
7.91200420 6.58822050 7.62067800
5.79747660 11.54431335 9.92180670
4.19157740 10.79154645 9.67360770
5.44057880 9.95142555 10.61753310
7.22952640 12.67019610 5.45712795
5.59412140 13.25500710 5.79628995
6.97969540 13.88339280 6.68624010
3.82634420 5.84213175 9.83034420
6.03956860 5.41848240 9.62777145
5.11598160 7.12530030 9.70458540
6.96478920 3.26300415 6.30113730
5.33236800 3.56293380 6.90320535
5.73488960 3.90025755 5.19607425
3.41765460 11.43728880 7.10104365
3.96411220 11.19887715 5.46351150
3.47716980 9.82841550 6.42552870
3.90171100 7.61494515 5.26174215
5.13072460 6.81221385 4.31133765
3.83149840 5.88918075 5.03514525
6.69803020 9.32321850 5.13776265
7.71747920 9.22690275 6.43765395
6.73565180 9.41879970 6.07290360
5.27446620 10.59890550 9.75882960
6.56705460 12.99661215 6.24334110
4.65818280 6.21738690 9.29366940
6.11107740 3.92802075 6.23202885
3.99248620 10.77825000 6.46377390
4.50426420 6.72264915 5.19370125
5.53021460 6.50891205 6.73357350
5.74408940 10.56378645 7.09231185
5.78143680 9.93799995 8.61317895
6.46879760 12.02567415 7.25011965
4.42377800 6.26442495 7.91780925
6.53598660 5.22261510 6.60585435
--------------------------------------------------------------------------------------------------------
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)
total amount of memory used by VASP MPI-rank0 283275. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4078. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 110. kBytes
wavefun : 27596. 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 87.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2544
Maximum index for augmentation-charges 1507 (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 : 162
total energy-change (2. order) : 0.6653517E+03 (-0.2106365E+04)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9108.59589562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.34942813
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.02201031
eigenvalues EBANDS = -588.20655548
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 665.35172145 eV
energy without entropy = 665.32971114 energy(sigma->0) = 665.34438468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5770808E+03 (-0.5405416E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9108.59589562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.34942813
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.04493838
eigenvalues EBANDS = -1165.22039130
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.27093693 eV
energy without entropy = 88.31587531 energy(sigma->0) = 88.28591639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2687041E+03 (-0.2664549E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9108.59589562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.34942813
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.03274764
eigenvalues EBANDS = -1433.93669689
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.43317791 eV
energy without entropy = -180.40043027 energy(sigma->0) = -180.42226203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.2911922E+02 (-0.2893417E+02)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9108.59589562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.34942813
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05470507
eigenvalues EBANDS = -1463.03395609
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.55239455 eV
energy without entropy = -209.49768948 energy(sigma->0) = -209.53415952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6791887E+00 (-0.6775555E+00)
number of electron 86.9999972 magnetization
augmentation part 4.4502518 magnetization
Broyden mixing:
rms(total) = 0.28562E+01 rms(broyden)= 0.28535E+01
rms(prec ) = 0.31094E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9108.59589562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.34942813
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05006789
eigenvalues EBANDS = -1463.71778202
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.23158330 eV
energy without entropy = -210.18151540 energy(sigma->0) = -210.21489400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2178953E+02 (-0.6040876E+01)
number of electron 86.9999977 magnetization
augmentation part 3.7090635 magnetization
Broyden mixing:
rms(total) = 0.14332E+01 rms(broyden)= 0.14325E+01
rms(prec ) = 0.15189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
1.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9307.75870078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.70022919
PAW double counting = 4289.93331583 -4269.58960823
entropy T*S EENTRO = -0.05641050
eigenvalues EBANDS = -1251.83386582
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.44205119 eV
energy without entropy = -188.38564069 energy(sigma->0) = -188.42324769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2185047E+01 (-0.1815323E+01)
number of electron 86.9999979 magnetization
augmentation part 3.6635833 magnetization
Broyden mixing:
rms(total) = 0.79641E+00 rms(broyden)= 0.79599E+00
rms(prec ) = 0.85990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
0.8511 1.5210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9381.96663831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.93915380
PAW double counting = 5938.93157198 -5918.92662205
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1179.34104003
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.25700446 eV
energy without entropy = -186.20058550 energy(sigma->0) = -186.23819814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1213577E+01 (-0.3855811E+00)
number of electron 86.9999979 magnetization
augmentation part 3.6203064 magnetization
Broyden mixing:
rms(total) = 0.39317E+00 rms(broyden)= 0.39289E+00
rms(prec ) = 0.42434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.1369 1.2503 0.6622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9426.31460261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.49640539
PAW double counting = 6863.57875762 -6843.71483565
entropy T*S EENTRO = -0.05632279
eigenvalues EBANDS = -1136.19581900
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.04342793 eV
energy without entropy = -184.98710514 energy(sigma->0) = -185.02465366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.3533372E+00 (-0.7509003E-01)
number of electron 86.9999978 magnetization
augmentation part 3.6341372 magnetization
Broyden mixing:
rms(total) = 0.94479E-01 rms(broyden)= 0.94425E-01
rms(prec ) = 0.12404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.1997 1.3091 1.0595 0.6855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9463.49685312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.41088819
PAW double counting = 7624.43110753 -7604.59063108
entropy T*S EENTRO = -0.05619984
eigenvalues EBANDS = -1100.55139152
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.69009071 eV
energy without entropy = -184.63389088 energy(sigma->0) = -184.67135744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.5047724E-01 (-0.1560107E-01)
number of electron 86.9999978 magnetization
augmentation part 3.6285786 magnetization
Broyden mixing:
rms(total) = 0.58429E-01 rms(broyden)= 0.58316E-01
rms(prec ) = 0.84854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
2.2287 1.4828 0.7089 0.9929 0.9929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9477.37949460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.82838141
PAW double counting = 7664.64890099 -7644.80550720
entropy T*S EENTRO = -0.05638283
eigenvalues EBANDS = -1087.03850037
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.63961347 eV
energy without entropy = -184.58323065 energy(sigma->0) = -184.62081920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2219659E-01 (-0.9712547E-02)
number of electron 86.9999978 magnetization
augmentation part 3.6187777 magnetization
Broyden mixing:
rms(total) = 0.49822E-01 rms(broyden)= 0.49736E-01
rms(prec ) = 0.70516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
2.1291 2.1291 1.0782 1.0782 0.7537 0.7537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9487.51661478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.04970336
PAW double counting = 7677.02437911 -7657.15785385
entropy T*S EENTRO = -0.05624991
eigenvalues EBANDS = -1077.12376993
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.61741688 eV
energy without entropy = -184.56116697 energy(sigma->0) = -184.59866691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.1220140E-01 (-0.6186169E-02)
number of electron 86.9999978 magnetization
augmentation part 3.6250287 magnetization
Broyden mixing:
rms(total) = 0.26393E-01 rms(broyden)= 0.26303E-01
rms(prec ) = 0.44797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
2.4709 2.4709 1.1802 1.1802 1.0631 0.6862 0.6862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9496.06970088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.14093149
PAW double counting = 7649.73002316 -7629.83455215
entropy T*S EENTRO = -0.05637841
eigenvalues EBANDS = -1068.67852781
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.60521549 eV
energy without entropy = -184.54883708 energy(sigma->0) = -184.58642268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6369035E-02 (-0.2864260E-02)
number of electron 86.9999978 magnetization
augmentation part 3.6215013 magnetization
Broyden mixing:
rms(total) = 0.15692E-01 rms(broyden)= 0.15641E-01
rms(prec ) = 0.27053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
2.9271 2.5017 1.2965 1.1824 1.1824 0.8614 0.6701 0.6701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6573.73474731
-Hartree energ DENC = -9507.39938556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.33105453
PAW double counting = 7643.73489240 -7623.82847201
entropy T*S EENTRO = -0.05631310
eigenvalues EBANDS = -1057.54361184
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59884645 eV
energy without entropy = -184.54253335 energy(sigma->0) = -184.58007542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------