vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2026.01.04 17:19:01
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 17*0 2*0.004 0.007 1.302 3*0 0.001 2*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.618 0.521- 18 1.55 20 1.62 19 1.63
2 0.758 0.693 0.348- 22 1.09
3 0.726 0.804 0.243- 22 1.09
4 0.624 0.779 0.361- 22 1.10
5 0.716 0.841 0.945- 23 1.09
6 0.834 0.784 0.031- 23 1.09
7 0.719 0.863 0.101- 23 1.09
8 0.758 0.374 0.371- 24 1.10
9 0.833 0.503 0.358- 24 1.11
10 0.930 0.369 0.489- 25 1.11
11 0.809 0.366 0.576- 25 1.10
12 0.886 0.494 0.561- 25 1.10
13 0.486 0.589 0.656- 26 1.11
14 0.292 0.650 0.637- 27 1.09
15 0.314 0.696 0.498- 27 1.09
16 0.381 0.766 0.611- 27 1.10
17 0.428 0.526 0.534- 26 1.10
18 0.755 0.676 0.596- 1 1.55
19 0.684 0.507 0.446- 24 1.45 1 1.63
20 0.539 0.655 0.504- 26 1.45 1 1.62
21 0.369 0.354 0.478-
22 0.704 0.760 0.320- 3 1.09 2 1.09 4 1.10
23 0.755 0.828 0.026- 6 1.09 7 1.09 5 1.09
24 0.786 0.449 0.416- 8 1.10 9 1.11 19 1.45 25 1.52
25 0.857 0.418 0.517- 12 1.10 11 1.10 10 1.11 24 1.52
26 0.452 0.606 0.572- 17 1.10 13 1.11 20 1.45 27 1.51
27 0.354 0.684 0.579- 15 1.09 14 1.09 16 1.10 26 1.51
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.667211950 0.618472150 0.521055040
0.758109890 0.693119570 0.347960790
0.725716760 0.804097460 0.243057500
0.624385000 0.779129030 0.361368150
0.715584920 0.841314810 0.945280350
0.834103920 0.783803680 0.030569360
0.718926490 0.862840520 0.101242320
0.758404590 0.374417250 0.370850980
0.833385150 0.502656310 0.357625810
0.930380900 0.369473250 0.489238670
0.809087980 0.366003630 0.575625930
0.886336080 0.493704700 0.560641330
0.485979570 0.588510090 0.655721130
0.292080190 0.650043850 0.637296920
0.314144120 0.695736240 0.498418240
0.380691960 0.765843590 0.611041150
0.428227130 0.525597930 0.533691920
0.755035940 0.675921290 0.596458570
0.684272560 0.506920870 0.445804090
0.538601000 0.654909170 0.504045630
0.369499230 0.353571050 0.477602920
0.703678830 0.760419870 0.319519850
0.755381920 0.828241100 0.025748530
0.786254430 0.449306050 0.416461320
0.857268650 0.418112620 0.516956790
0.451885730 0.605636240 0.571806460
0.353887920 0.684132210 0.579474580
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: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 52
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 16 4 6
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 19.57 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.329E-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 1.00 16.00 12.01
Ionic Valenz
ZVAL = 4.00 1.00 6.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 total number of electrons
NUPDOWN= 2.0000 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 = 0.48E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 64.00 431.89
Fermi-wavevector in a.u.,A,eV,Ry = 0.556839 1.052274 4.218759 0.310070
Thomas-Fermi vector in A = 1.591178
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 18
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.66721195 0.61847215 0.52105504
0.75810989 0.69311957 0.34796079
0.72571676 0.80409746 0.24305750
0.62438500 0.77912903 0.36136815
0.71558492 0.84131481 0.94528035
0.83410392 0.78380368 0.03056936
0.71892649 0.86284052 0.10124232
0.75840459 0.37441725 0.37085098
0.83338515 0.50265631 0.35762581
0.93038090 0.36947325 0.48923867
0.80908798 0.36600363 0.57562593
0.88633608 0.49370470 0.56064133
0.48597957 0.58851009 0.65572113
0.29208019 0.65004385 0.63729692
0.31414412 0.69573624 0.49841824
0.38069196 0.76584359 0.61104115
0.42822713 0.52559793 0.53369192
0.75503594 0.67592129 0.59645857
0.68427256 0.50692087 0.44580409
0.53860100 0.65490917 0.50404563
0.36949923 0.35357105 0.47760292
0.70367883 0.76041987 0.31951985
0.75538192 0.82824110 0.02574853
0.78625443 0.44930605 0.41646132
0.85726865 0.41811262 0.51695679
0.45188573 0.60563624 0.57180646
0.35388792 0.68413221 0.57947458
position of ions in cartesian coordinates (Angst):
8.00654340 7.42166580 6.25266048
9.09731868 8.31743484 4.17552948
8.70860112 9.64916952 2.91669000
7.49262000 9.34954836 4.33641780
8.58701904 10.09577772 11.34336420
10.00924704 9.40564416 0.36683232
8.62711788 10.35408624 1.21490784
9.10085508 4.49300700 4.45021176
10.00062180 6.03187572 4.29150972
11.16457080 4.43367900 5.87086404
9.70905576 4.39204356 6.90751116
10.63603296 5.92445640 6.72769596
5.83175484 7.06212108 7.86865356
3.50496228 7.80052620 7.64756304
3.76972944 8.34883488 5.98101888
4.56830352 9.19012308 7.33249380
5.13872556 6.30717516 6.40430304
9.06043128 8.11105548 7.15750284
8.21127072 6.08305044 5.34964908
6.46321200 7.85891004 6.04854756
4.43399076 4.24285260 5.73123504
8.44414596 9.12503844 3.83423820
9.06458304 9.93889320 0.30898236
9.43505316 5.39167260 4.99753584
10.28722380 5.01735144 6.20348148
5.42262876 7.26763488 6.86167752
4.24665504 8.20958652 6.95369496
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 212759. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2271. kBytes
fftplans : 15609. kBytes
grid : 59443. kBytes
one-center: 165. kBytes
wavefun : 105271. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization 1.3180000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 1041 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4688714E+03 (-0.1880334E+04)
number of electron 68.0000000 magnetization 1.3180000
augmentation part 68.0000000 magnetization 1.3180000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4265.76958355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.16877601
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = -0.01103646
eigenvalues EBANDS = -448.13690470
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.87144669 eV
energy without entropy = 468.88248314 energy(sigma->0) = 468.87512551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.4733343E+03 (-0.4520991E+03)
number of electron 68.0000000 magnetization 1.3180000
augmentation part 68.0000000 magnetization 1.3180000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4265.76958355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.16877601
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = 0.01137863
eigenvalues EBANDS = -921.49361613
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.46284966 eV
energy without entropy = -4.47422829 energy(sigma->0) = -4.46664253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1403759E+03 (-0.1387464E+03)
number of electron 68.0000000 magnetization 1.3180000
augmentation part 68.0000000 magnetization 1.3180000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4265.76958355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.16877601
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = -0.04710162
eigenvalues EBANDS = -1061.81106962
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.83878340 eV
energy without entropy = -144.79168178 energy(sigma->0) = -144.82308286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.7880275E+01 (-0.7813358E+01)
number of electron 68.0000000 magnetization 1.3180000
augmentation part 68.0000000 magnetization 1.3180000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4265.76958355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.16877601
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = -0.09422865
eigenvalues EBANDS = -1069.64421803
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.71905883 eV
energy without entropy = -152.62483018 energy(sigma->0) = -152.68764928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1675734E+00 (-0.1673582E+00)
number of electron 67.9999888 magnetization 1.5527888
augmentation part 3.6068012 magnetization 0.0421155
Broyden mixing:
rms(total) = 0.24445E+01 rms(broyden)= 0.24427E+01
rms(prec ) = 0.29949E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4265.76958355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.16877601
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = -0.09334776
eigenvalues EBANDS = -1069.81267233
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.88663224 eV
energy without entropy = -152.79328448 energy(sigma->0) = -152.85551632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.1261055E+02 (-0.5290965E+01)
number of electron 67.9999881 magnetization 1.6232720
augmentation part 3.3402127 magnetization -0.0790569
Broyden mixing:
rms(total) = 0.27355E+01 rms(broyden)= 0.27335E+01
rms(prec ) = 0.32893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3630
0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4392.63455157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.50209208
PAW double counting = 3308.46903638 -3302.85114247
entropy T*S EENTRO = 0.04619826
eigenvalues EBANDS = -939.57951424
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.27608573 eV
energy without entropy = -140.32228400 energy(sigma->0) = -140.29148515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.1121293E+01 (-0.1502507E+01)
number of electron 67.9999898 magnetization 1.7668725
augmentation part 3.1524287 magnetization 0.1855703
Broyden mixing:
rms(total) = 0.12314E+01 rms(broyden)= 0.12268E+01
rms(prec ) = 0.14704E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7097
1.0642 0.3553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4414.59971742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.60692386
PAW double counting = 3725.41809589 -3720.14120324
entropy T*S EENTRO = -0.02704079
eigenvalues EBANDS = -915.18364637
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.15479225 eV
energy without entropy = -139.12775146 energy(sigma->0) = -139.14577865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.7696234E+00 (-0.2003762E+01)
number of electron 67.9999896 magnetization 1.8223010
augmentation part 3.1157744 magnetization 0.2349050
Broyden mixing:
rms(total) = 0.11017E+01 rms(broyden)= 0.10995E+01
rms(prec ) = 0.15012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
1.3260 0.4181 0.4181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4454.74455316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.04373845
PAW double counting = 4576.43453396 -4571.24456909
entropy T*S EENTRO = 0.01790106
eigenvalues EBANDS = -878.20326272
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.92441567 eV
energy without entropy = -139.94231674 energy(sigma->0) = -139.93038269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1650450E+01 (-0.1724041E+00)
number of electron 67.9999896 magnetization 1.8945956
augmentation part 3.1104452 magnetization 0.2996546
Broyden mixing:
rms(total) = 0.66316E+00 rms(broyden)= 0.66195E+00
rms(prec ) = 0.75465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7076
1.5176 0.6662 0.4120 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4467.03202737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.94735817
PAW double counting = 4900.16416772 -4894.96859916
entropy T*S EENTRO = 0.02261630
eigenvalues EBANDS = -865.17927681
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.27396531 eV
energy without entropy = -138.29658162 energy(sigma->0) = -138.28150408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) : 0.1621624E+00 (-0.4426362E+00)
number of electron 67.9999896 magnetization 1.9598054
augmentation part 3.1135472 magnetization 0.3747884
Broyden mixing:
rms(total) = 0.35090E+00 rms(broyden)= 0.35065E+00
rms(prec ) = 0.43848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9288
1.9679 1.1159 0.8490 0.3754 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4482.55101590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.57877179
PAW double counting = 5269.89572595 -5264.62811956
entropy T*S EENTRO = 0.01312048
eigenvalues EBANDS = -851.19208146
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.11180288 eV
energy without entropy = -138.12492336 energy(sigma->0) = -138.11617638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.4292153E+00 (-0.6179895E-01)
number of electron 67.9999896 magnetization 1.9748576
augmentation part 3.1157012 magnetization 0.4001801
Broyden mixing:
rms(total) = 0.19632E+00 rms(broyden)= 0.19625E+00
rms(prec ) = 0.27358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9309
2.0958 1.1230 0.8252 0.8252 0.3301 0.3862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4498.64713741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.99117017
PAW double counting = 5556.03749448 -5550.74203082
entropy T*S EENTRO = 0.01831334
eigenvalues EBANDS = -836.11219313
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.68258756 eV
energy without entropy = -137.70090089 energy(sigma->0) = -137.68869200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) :-0.5493544E+00 (-0.4664139E-01)
number of electron 67.9999895 magnetization 1.9886863
augmentation part 3.1089090 magnetization 0.4186784
Broyden mixing:
rms(total) = 0.14754E+00 rms(broyden)= 0.14742E+00
rms(prec ) = 0.21793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.2227 1.5209 0.9250 0.9250 0.3307 0.3824 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4503.75558004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.60603439
PAW double counting = 5577.68338409 -5572.37006093
entropy T*S EENTRO = 0.03608749
eigenvalues EBANDS = -831.20360273
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.23194191 eV
energy without entropy = -138.26802940 energy(sigma->0) = -138.24397107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1567837E+00 (-0.2909210E-01)
number of electron 67.9999890 magnetization 1.9891953
augmentation part 3.2060500 magnetization 0.3298635
Broyden mixing:
rms(total) = 0.70057E+00 rms(broyden)= 0.69915E+00
rms(prec ) = 0.88158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
2.2067 1.5518 0.9623 0.9623 0.6295 0.3864 0.3291 0.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2036.87239150
-Hartree energ DENC = -4508.46344077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.62448250
PAW double counting = 5589.93485426 -5584.60218030
entropy T*S EENTRO = -0.06751728
eigenvalues EBANDS = -826.58671986
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.38872562 eV
energy without entropy = -138.32120834 energy(sigma->0) = -138.36621986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------