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 2025.12.30 17:45:56
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 = -0.001 0.016 0.011 0.009 0.001 1.274 2*0.001 3*0 0.001 2*0 0.001 19*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 0.528 0.392 0.476- 4 1.63 2 1.64 3 1.65 5 1.65
2 0.574 0.460 0.367- 7 1.44 1 1.64
3 0.593 0.436 0.589- 9 1.44 1 1.65
4 0.548 0.257 0.467- 11 1.44 1 1.63
5 0.393 0.414 0.484- 13 1.43 1 1.65
6 0.329 0.672 0.676- 33 1.00
7 0.514 0.524 0.286- 16 1.10 15 1.10 2 1.44 8 1.52
8 0.593 0.606 0.231- 17 1.10 18 1.10 19 1.10 7 1.52
9 0.602 0.553 0.616- 20 1.10 21 1.11 3 1.44 10 1.51
10 0.640 0.565 0.735- 24 1.10 22 1.10 23 1.10 9 1.51
11 0.650 0.202 0.436- 25 1.10 26 1.10 4 1.44 12 1.52
12 0.728 0.185 0.535- 29 1.10 28 1.10 27 1.10 11 1.52
13 0.325 0.372 0.573- 30 1.11 34 1.11 5 1.43 14 1.48
14 0.221 0.437 0.582- 32 1.09 31 1.09 13 1.48
15 0.478 0.467 0.223- 7 1.10
16 0.444 0.569 0.327- 7 1.10
17 0.549 0.657 0.170- 8 1.10
18 0.661 0.561 0.189- 8 1.10
19 0.631 0.662 0.294- 8 1.10
20 0.661 0.592 0.557- 9 1.10
21 0.520 0.594 0.605- 9 1.11
22 0.648 0.653 0.757- 10 1.10
23 0.721 0.524 0.747- 10 1.10
24 0.580 0.526 0.793- 10 1.10
25 0.625 0.121 0.401- 11 1.10
26 0.692 0.249 0.370- 11 1.10
27 0.802 0.139 0.508- 12 1.10
28 0.686 0.137 0.601- 12 1.10
29 0.754 0.265 0.570- 12 1.10
30 0.372 0.372 0.653- 13 1.11
31 0.162 0.418 0.648- 14 1.09
32 0.191 0.481 0.509- 14 1.09
33 0.287 0.603 0.658- 6 1.00
34 0.305 0.283 0.557- 13 1.11
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)
0.527845440 0.391771370 0.476208970
0.573559580 0.459940410 0.367369600
0.593221390 0.435623890 0.588605530
0.548290850 0.257402710 0.467010190
0.392567700 0.413977200 0.484466140
0.329324000 0.672493730 0.676103120
0.513813900 0.524413240 0.285976740
0.593477220 0.605887080 0.231382770
0.601778390 0.552540660 0.615736030
0.640218660 0.564597850 0.735301150
0.650133380 0.202023140 0.436362340
0.727586730 0.185109510 0.534973260
0.325332570 0.372007320 0.573295080
0.221460390 0.437130380 0.582346610
0.477574810 0.467455720 0.223386900
0.444449450 0.568689600 0.326928740
0.549137470 0.657193690 0.169849370
0.661172120 0.561383870 0.188614690
0.630597130 0.661636080 0.293892710
0.661161350 0.591837840 0.557385000
0.519842730 0.593893640 0.604510720
0.648399760 0.653164840 0.756880580
0.721397760 0.523828440 0.747031700
0.580157730 0.526420820 0.792619210
0.625201880 0.121048400 0.401001430
0.691997650 0.249438690 0.369536780
0.802323360 0.139289160 0.508025770
0.686437190 0.136818980 0.600960150
0.753868910 0.265337220 0.570311080
0.371881740 0.372007830 0.652924360
0.162097900 0.418188290 0.648465890
0.191189930 0.481057720 0.509014200
0.287096970 0.603243300 0.658477010
0.304609840 0.283034060 0.557282340
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
----------------------------------------------------------------------------------------
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= 64
number of dos NEDOS = 301 number of ions NIONS = 34
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 5 8 20
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 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.82 342.97
Fermi-wavevector in a.u.,A,eV,Ry = 0.602180 1.137955 4.933757 0.362621
Thomas-Fermi vector in A = 1.654692
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 21
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)
0.52784544 0.39177137 0.47620897
0.57355958 0.45994041 0.36736960
0.59322139 0.43562389 0.58860553
0.54829085 0.25740271 0.46701019
0.39256770 0.41397720 0.48446614
0.32932400 0.67249373 0.67610312
0.51381390 0.52441324 0.28597674
0.59347722 0.60588708 0.23138277
0.60177839 0.55254066 0.61573603
0.64021866 0.56459785 0.73530115
0.65013338 0.20202314 0.43636234
0.72758673 0.18510951 0.53497326
0.32533257 0.37200732 0.57329508
0.22146039 0.43713038 0.58234661
0.47757481 0.46745572 0.22338690
0.44444945 0.56868960 0.32692874
0.54913747 0.65719369 0.16984937
0.66117212 0.56138387 0.18861469
0.63059713 0.66163608 0.29389271
0.66116135 0.59183784 0.55738500
0.51984273 0.59389364 0.60451072
0.64839976 0.65316484 0.75688058
0.72139776 0.52382844 0.74703170
0.58015773 0.52642082 0.79261921
0.62520188 0.12104840 0.40100143
0.69199765 0.24943869 0.36953678
0.80232336 0.13928916 0.50802577
0.68643719 0.13681898 0.60096015
0.75386891 0.26533722 0.57031108
0.37188174 0.37200783 0.65292436
0.16209790 0.41818829 0.64846589
0.19118993 0.48105772 0.50901420
0.28709697 0.60324330 0.65847701
0.30460984 0.28303406 0.55728234
position of ions in cartesian coordinates (Angst):
6.33414528 4.70125644 5.71450764
6.88271496 5.51928492 4.40843520
7.11865668 5.22748668 7.06326636
6.57949020 3.08883252 5.60412228
4.71081240 4.96772640 5.81359368
3.95188800 8.06992476 8.11323744
6.16576680 6.29295888 3.43172088
7.12172664 7.27064496 2.77659324
7.22134068 6.63048792 7.38883236
7.68262392 6.77517420 8.82361380
7.80160056 2.42427768 5.23634808
8.73104076 2.22131412 6.41967912
3.90399084 4.46408784 6.87954096
2.65752468 5.24556456 6.98815932
5.73089772 5.60946864 2.68064280
5.33339340 6.82427520 3.92314488
6.58964964 7.88632428 2.03819244
7.93406544 6.73660644 2.26337628
7.56716556 7.93963296 3.52671252
7.93393620 7.10205408 6.68862000
6.23811276 7.12672368 7.25412864
7.78079712 7.83797808 9.08256696
8.65677312 6.28594128 8.96438040
6.96189276 6.31704984 9.51143052
7.50242256 1.45258080 4.81201716
8.30397180 2.99326428 4.43444136
9.62788032 1.67146992 6.09630924
8.23724628 1.64182776 7.21152180
9.04642692 3.18404664 6.84373296
4.46258088 4.46409396 7.83509232
1.94517480 5.01825948 7.78159068
2.29427916 5.77269264 6.10817040
3.44516364 7.23891960 7.90172412
3.65531808 3.39640872 6.68738808
--------------------------------------------------------------------------------------------------------
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 237876. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2872. kBytes
fftplans : 15609. kBytes
grid : 59443. kBytes
one-center: 208. kBytes
wavefun : 129744. 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 86.0000000 magnetization 1.3140000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 1021 (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 : 2480
total energy-change (2. order) : 0.6153543E+03 (-0.2528902E+04)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6434.74325391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.49840365
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.00984054
eigenvalues EBANDS = -565.78682498
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 615.35433716 eV
energy without entropy = 615.36417770 energy(sigma->0) = 615.35761734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.6399467E+03 (-0.6117394E+03)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6434.74325391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.49840365
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = 0.01139895
eigenvalues EBANDS = -1205.75475907
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.59235745 eV
energy without entropy = -24.60375640 energy(sigma->0) = -24.59615710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.1701620E+03 (-0.1692386E+03)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6434.74325391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.49840365
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.04052669
eigenvalues EBANDS = -1375.86480298
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.75432699 eV
energy without entropy = -194.71380031 energy(sigma->0) = -194.74081810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7914627E+01 (-0.7875831E+01)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6434.74325391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.49840365
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.04989933
eigenvalues EBANDS = -1383.77005696
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.66895362 eV
energy without entropy = -202.61905429 energy(sigma->0) = -202.65232051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2928
total energy-change (2. order) :-0.1817679E+00 (-0.1815731E+00)
number of electron 86.0000109 magnetization 1.5501667
augmentation part 4.8331458 magnetization -0.1599611
Broyden mixing:
rms(total) = 0.25503E+01 rms(broyden)= 0.25476E+01
rms(prec ) = 0.30817E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6434.74325391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.49840365
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.04987652
eigenvalues EBANDS = -1383.95184764
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.85072148 eV
energy without entropy = -202.80084496 energy(sigma->0) = -202.83409598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1528393E+02 (-0.3563311E+01)
number of electron 86.0000080 magnetization 1.7509177
augmentation part 4.2839285 magnetization 0.0244128
Broyden mixing:
rms(total) = 0.13218E+01 rms(broyden)= 0.13197E+01
rms(prec ) = 0.15127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6608.50007928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.58361072
PAW double counting = 4270.04420753 -4268.16055100
entropy T*S EENTRO = -0.01085763
eigenvalues EBANDS = -1203.04393591
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.56679024 eV
energy without entropy = -187.55593261 energy(sigma->0) = -187.56317103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.2451154E+01 (-0.6810501E+00)
number of electron 86.0000075 magnetization 1.8818837
augmentation part 4.1958943 magnetization 0.1412518
Broyden mixing:
rms(total) = 0.66720E+00 rms(broyden)= 0.66605E+00
rms(prec ) = 0.75719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
0.8542 1.5860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6692.97709555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.54751542
PAW double counting = 5910.92124084 -5909.39610224
entropy T*S EENTRO = 0.02033636
eigenvalues EBANDS = -1120.75234624
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.11563608 eV
energy without entropy = -185.13597244 energy(sigma->0) = -185.12241487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.3448793E+00 (-0.1121779E+00)
number of electron 86.0000078 magnetization 1.9531085
augmentation part 4.2110894 magnetization 0.2172718
Broyden mixing:
rms(total) = 0.27334E+00 rms(broyden)= 0.27324E+00
rms(prec ) = 0.33287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
2.0971 1.1976 0.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6732.24004281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.66001005
PAW double counting = 6876.32927708 -6874.77798864
entropy T*S EENTRO = 0.02164848
eigenvalues EBANDS = -1083.28447625
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.77075677 eV
energy without entropy = -184.79240525 energy(sigma->0) = -184.77797293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.8186029E-01 (-0.3558931E-01)
number of electron 86.0000076 magnetization 1.9778432
augmentation part 4.1993595 magnetization 0.2402554
Broyden mixing:
rms(total) = 0.95118E-01 rms(broyden)= 0.94764E-01
rms(prec ) = 0.14691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
2.2476 1.3004 0.7821 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6756.98266816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.92443777
PAW double counting = 7293.88999249 -7292.38174594
entropy T*S EENTRO = 0.03023509
eigenvalues EBANDS = -1059.68996305
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68889648 eV
energy without entropy = -184.71913157 energy(sigma->0) = -184.69897485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1256456E-01 (-0.8143349E-02)
number of electron 86.0000075 magnetization 1.9859752
augmentation part 4.1863701 magnetization 0.2488778
Broyden mixing:
rms(total) = 0.69593E-01 rms(broyden)= 0.69233E-01
rms(prec ) = 0.11011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2103
2.2061 1.5185 0.8389 0.8389 0.6491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6768.18177622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.30641424
PAW double counting = 7349.11753815 -7347.58698670
entropy T*S EENTRO = 0.03258482
eigenvalues EBANDS = -1048.88492152
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.67633192 eV
energy without entropy = -184.70891674 energy(sigma->0) = -184.68719353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.3139388E-03 (-0.1996545E-02)
number of electron 86.0000075 magnetization 1.9880139
augmentation part 4.1884822 magnetization 0.2500082
Broyden mixing:
rms(total) = 0.77424E-01 rms(broyden)= 0.77021E-01
rms(prec ) = 0.10577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
2.2123 1.5187 0.8487 0.8487 0.6461 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6773.00474596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.37044343
PAW double counting = 7331.12917065 -7329.58432784
entropy T*S EENTRO = 0.02677408
eigenvalues EBANDS = -1044.13414767
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.67601798 eV
energy without entropy = -184.70279207 energy(sigma->0) = -184.68494268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.9228174E-03 (-0.8756716E-03)
number of electron 86.0000074 magnetization 1.9876674
augmentation part 4.1894256 magnetization 0.2495343
Broyden mixing:
rms(total) = 0.88521E-01 rms(broyden)= 0.88170E-01
rms(prec ) = 0.11189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1364
2.2122 1.2163 1.5604 0.8581 0.8581 0.7116 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6775.09542658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.38374541
PAW double counting = 7319.52220670 -7317.97304492
entropy T*S EENTRO = 0.02699431
eigenvalues EBANDS = -1042.06223104
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.67694080 eV
energy without entropy = -184.70393511 energy(sigma->0) = -184.68593890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.9785461E-02 (-0.2027574E-03)
number of electron 86.0000074 magnetization 1.9963386
augmentation part 4.1898080 magnetization 0.2583008
Broyden mixing:
rms(total) = 0.81506E-01 rms(broyden)= 0.81498E-01
rms(prec ) = 0.10671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.4295 2.1963 1.7002 1.0714 1.0714 0.7054 0.7054 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6774.53102301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.37802193
PAW double counting = 7319.55665090 -7318.00772225
entropy T*S EENTRO = 0.02729864
eigenvalues EBANDS = -1042.61119687
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.66715534 eV
energy without entropy = -184.69445398 energy(sigma->0) = -184.67625488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) : 0.3091222E-01 (-0.4744915E-02)
number of electron 86.0000076 magnetization 1.9996957
augmentation part 4.1918953 magnetization 0.2620819
Broyden mixing:
rms(total) = 0.71620E-01 rms(broyden)= 0.69914E-01
rms(prec ) = 0.92071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
3.2927 2.0619 2.0619 1.1291 1.1291 0.8691 0.6645 0.6645 0.6145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6778.58310987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.51002081
PAW double counting = 7312.96454457 -7311.39490768
entropy T*S EENTRO = 0.02867238
eigenvalues EBANDS = -1038.68227866
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.63624312 eV
energy without entropy = -184.66491550 energy(sigma->0) = -184.64580058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) : 0.8356935E-02 (-0.3908371E-02)
number of electron 86.0000079 magnetization 1.9994366
augmentation part 4.1903686 magnetization 0.2614004
Broyden mixing:
rms(total) = 0.98066E-01 rms(broyden)= 0.96083E-01
rms(prec ) = 0.11477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
3.3200 2.0579 2.0579 1.1318 1.1318 0.8742 0.6623 0.6623 0.6108 0.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3623.76530943
-Hartree energ DENC = -6781.70122344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.59359418
PAW double counting = 7303.12819218 -7301.56273705
entropy T*S EENTRO = 0.01756250
eigenvalues EBANDS = -1035.62408986
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.62788618 eV
energy without entropy = -184.64544868 energy(sigma->0) = -184.63374035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------