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 17:45:57
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 0.527 0.392 0.476- 4 1.63 5 1.64 2 1.64 3 1.65
2 0.573 0.460 0.367- 7 1.43 1 1.64
3 0.592 0.436 0.589- 9 1.44 1 1.65
4 0.549 0.258 0.467- 11 1.44 1 1.63
5 0.392 0.414 0.484- 13 1.43 1 1.64
6 0.337 0.673 0.666- 33 0.99
7 0.514 0.525 0.286- 16 1.10 15 1.11 2 1.43 8 1.52
8 0.594 0.606 0.231- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.600 0.553 0.616- 21 1.10 20 1.11 3 1.44 10 1.51
10 0.640 0.565 0.735- 23 1.10 22 1.10 24 1.10 9 1.51
11 0.650 0.202 0.437- 25 1.10 26 1.11 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 0.323 0.371 0.572- 30 1.11 34 1.11 5 1.43 14 1.48
14 0.218 0.435 0.577- 31 1.09 32 1.09 13 1.48
15 0.477 0.468 0.223- 7 1.11
16 0.445 0.569 0.327- 7 1.10
17 0.549 0.657 0.170- 8 1.10
18 0.661 0.562 0.188- 8 1.10
19 0.631 0.662 0.294- 8 1.10
20 0.659 0.592 0.557- 9 1.11
21 0.518 0.594 0.606- 9 1.10
22 0.648 0.653 0.757- 10 1.10
23 0.721 0.524 0.746- 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 0.250 0.370- 11 1.11
27 0.803 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 0.368 0.374 0.652- 13 1.11
31 0.160 0.423 0.646- 14 1.09
32 0.188 0.476 0.502- 14 1.09
33 0.299 0.603 0.688- 6 0.99
34 0.307 0.282 0.556- 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)
0.526938390 0.391724780 0.476032800
0.573476640 0.459661810 0.366653280
0.592473480 0.436046110 0.588638020
0.548571300 0.257719890 0.467115060
0.392265040 0.414296000 0.483886950
0.336519670 0.672570350 0.666278560
0.513878500 0.524507980 0.286044640
0.593543000 0.605873320 0.231335930
0.599884160 0.552892030 0.615993700
0.639972440 0.564592220 0.735079590
0.650299960 0.201986880 0.436509860
0.727834680 0.185156380 0.535011270
0.323476330 0.371454970 0.571616050
0.218157800 0.434729960 0.576707750
0.477464270 0.467680560 0.223226710
0.444550990 0.568620420 0.327040800
0.549281450 0.657499760 0.169748580
0.661215330 0.561517550 0.188487780
0.630557910 0.661651160 0.293921220
0.658633510 0.592428190 0.556992560
0.518099740 0.593785100 0.605642620
0.647986270 0.653197440 0.756971790
0.721201080 0.523864710 0.746240660
0.580285840 0.525933240 0.793054090
0.625269950 0.121155920 0.401083010
0.692157490 0.249503570 0.369528770
0.802610050 0.139227630 0.508293360
0.686486270 0.136860990 0.601000490
0.754099750 0.265366910 0.570318080
0.368008740 0.374393610 0.652185580
0.160421590 0.423344590 0.645818800
0.188226920 0.475997930 0.501601450
0.298517510 0.603046520 0.688268410
0.306839780 0.281598160 0.555907950
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)
0.52693839 0.39172478 0.47603280
0.57347664 0.45966181 0.36665328
0.59247348 0.43604611 0.58863802
0.54857130 0.25771989 0.46711506
0.39226504 0.41429600 0.48388695
0.33651967 0.67257035 0.66627856
0.51387850 0.52450798 0.28604464
0.59354300 0.60587332 0.23133593
0.59988416 0.55289203 0.61599370
0.63997244 0.56459222 0.73507959
0.65029996 0.20198688 0.43650986
0.72783468 0.18515638 0.53501127
0.32347633 0.37145497 0.57161605
0.21815780 0.43472996 0.57670775
0.47746427 0.46768056 0.22322671
0.44455099 0.56862042 0.32704080
0.54928145 0.65749976 0.16974858
0.66121533 0.56151755 0.18848778
0.63055791 0.66165116 0.29392122
0.65863351 0.59242819 0.55699256
0.51809974 0.59378510 0.60564262
0.64798627 0.65319744 0.75697179
0.72120108 0.52386471 0.74624066
0.58028584 0.52593324 0.79305409
0.62526995 0.12115592 0.40108301
0.69215749 0.24950357 0.36952877
0.80261005 0.13922763 0.50829336
0.68648627 0.13686099 0.60100049
0.75409975 0.26536691 0.57031808
0.36800874 0.37439361 0.65218558
0.16042159 0.42334459 0.64581880
0.18822692 0.47599793 0.50160145
0.29851751 0.60304652 0.68826841
0.30683978 0.28159816 0.55590795
position of ions in cartesian coordinates (Angst):
6.32326068 4.70069736 5.71239360
6.88171968 5.51594172 4.39983936
7.10968176 5.23255332 7.06365624
6.58285560 3.09263868 5.60538072
4.70718048 4.97155200 5.80664340
4.03823604 8.07084420 7.99534272
6.16654200 6.29409576 3.43253568
7.12251600 7.27047984 2.77603116
7.19860992 6.63470436 7.39192440
7.67966928 6.77510664 8.82095508
7.80359952 2.42384256 5.23811832
8.73401616 2.22187656 6.42013524
3.88171596 4.45745964 6.85939260
2.61789360 5.21675952 6.92049300
5.72957124 5.61216672 2.67872052
5.33461188 6.82344504 3.92448960
6.59137740 7.88999712 2.03698296
7.93458396 6.73821060 2.26185336
7.56669492 7.93981392 3.52705464
7.90360212 7.10913828 6.68391072
6.21719688 7.12542120 7.26771144
7.77583524 7.83836928 9.08366148
8.65441296 6.28637652 8.95488792
6.96343008 6.31119888 9.51664908
7.50323940 1.45387104 4.81299612
8.30588988 2.99404284 4.43434524
9.63132060 1.67073156 6.09952032
8.23783524 1.64233188 7.21200588
9.04919700 3.18440292 6.84381696
4.41610488 4.49272332 7.82622696
1.92505908 5.08013508 7.74982560
2.25872304 5.71197516 6.01921740
3.58221012 7.23655824 8.25922092
3.68207736 3.37917792 6.67089540
--------------------------------------------------------------------------------------------------------
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 237874. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2870. 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 1339
Maximum index for augmentation-charges 1024 (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 : 2488
total energy-change (2. order) : 0.6138085E+03 (-0.2530479E+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 = 3632.05754676
-Hartree energ DENC = -6443.01487946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.45863099
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.00961790
eigenvalues EBANDS = -567.31368420
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.80853968 eV
energy without entropy = 613.81815759 energy(sigma->0) = 613.81174565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.6385041E+03 (-0.6103890E+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 = 3632.05754676
-Hartree energ DENC = -6443.01487946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.45863099
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = 0.00765125
eigenvalues EBANDS = -1205.83505803
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.69556499 eV
energy without entropy = -24.70321624 energy(sigma->0) = -24.69811541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1700642E+03 (-0.1691355E+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 = 3632.05754676
-Hartree energ DENC = -6443.01487946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.45863099
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.04473395
eigenvalues EBANDS = -1375.84687993
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.75977210 eV
energy without entropy = -194.71503814 energy(sigma->0) = -194.74486078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7913905E+01 (-0.7877127E+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 = 3632.05754676
-Hartree energ DENC = -6443.01487946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.45863099
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.05039801
eigenvalues EBANDS = -1383.75512046
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.67367668 eV
energy without entropy = -202.62327867 energy(sigma->0) = -202.65687735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.1795505E+00 (-0.1793573E+00)
number of electron 86.0000189 magnetization 1.5501669
augmentation part 4.8357620 magnetization -0.1617263
Broyden mixing:
rms(total) = 0.25530E+01 rms(broyden)= 0.25502E+01
rms(prec ) = 0.30860E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6443.01487946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.45863099
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.05038483
eigenvalues EBANDS = -1383.93468419
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.85322723 eV
energy without entropy = -202.80284240 energy(sigma->0) = -202.83643229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.1537080E+02 (-0.3573803E+01)
number of electron 86.0000157 magnetization 1.7534910
augmentation part 4.2863177 magnetization 0.0250642
Broyden mixing:
rms(total) = 0.12929E+01 rms(broyden)= 0.12919E+01
rms(prec ) = 0.14871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6617.28527047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.57418192
PAW double counting = 4268.96870342 -4267.08564394
entropy T*S EENTRO = -0.03484592
eigenvalues EBANDS = -1202.43260542
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.48242777 eV
energy without entropy = -187.44758185 energy(sigma->0) = -187.47081246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) : 0.2380146E+01 (-0.6993987E+00)
number of electron 86.0000146 magnetization 1.8884421
augmentation part 4.1958533 magnetization 0.1475257
Broyden mixing:
rms(total) = 0.67774E+00 rms(broyden)= 0.67581E+00
rms(prec ) = 0.76855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
0.9151 1.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6703.15167669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.50030472
PAW double counting = 5932.48361613 -5930.98240891
entropy T*S EENTRO = 0.01980360
eigenvalues EBANDS = -1118.78497283
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.10228133 eV
energy without entropy = -185.12208493 energy(sigma->0) = -185.10888253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.4607740E+00 (-0.1195739E+00)
number of electron 86.0000149 magnetization 1.9531551
augmentation part 4.2164264 magnetization 0.2135355
Broyden mixing:
rms(total) = 0.26839E+00 rms(broyden)= 0.26815E+00
rms(prec ) = 0.32443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
1.9574 1.1715 0.7799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6743.46140938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.84641075
PAW double counting = 6920.29073060 -6918.70690148
entropy T*S EENTRO = 0.01903480
eigenvalues EBANDS = -1080.44242527
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.64150733 eV
energy without entropy = -184.66054213 energy(sigma->0) = -184.64785227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.5134888E-01 (-0.2210984E-01)
number of electron 86.0000149 magnetization 1.9769510
augmentation part 4.1990973 magnetization 0.2362374
Broyden mixing:
rms(total) = 0.95580E-01 rms(broyden)= 0.95534E-01
rms(prec ) = 0.14400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3083
2.2047 1.3871 0.9335 0.7078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6766.82046048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.91381944
PAW double counting = 7279.87228962 -7278.38361567
entropy T*S EENTRO = 0.01963327
eigenvalues EBANDS = -1058.00487729
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59015845 eV
energy without entropy = -184.60979172 energy(sigma->0) = -184.59670288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.7909130E-02 (-0.6004975E-02)
number of electron 86.0000149 magnetization 1.9853880
augmentation part 4.1881541 magnetization 0.2449939
Broyden mixing:
rms(total) = 0.57535E-01 rms(broyden)= 0.57390E-01
rms(prec ) = 0.99670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.1660 1.5416 0.8662 0.8662 0.6439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6777.30997056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.26936581
PAW double counting = 7336.08427963 -7334.55487973
entropy T*S EENTRO = 0.01410061
eigenvalues EBANDS = -1047.91401599
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59806758 eV
energy without entropy = -184.61216819 energy(sigma->0) = -184.60276779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) : 0.4431850E-02 (-0.1393549E-02)
number of electron 86.0000150 magnetization 1.9940065
augmentation part 4.1909006 magnetization 0.2531351
Broyden mixing:
rms(total) = 0.45655E-01 rms(broyden)= 0.45448E-01
rms(prec ) = 0.83667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
2.1610 1.6289 0.8592 0.8592 0.7356 0.5684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6781.88475335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.32436900
PAW double counting = 7317.06318406 -7315.52033329
entropy T*S EENTRO = 0.02104645
eigenvalues EBANDS = -1043.41020125
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59363573 eV
energy without entropy = -184.61468218 energy(sigma->0) = -184.60065122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.3055395E-02 (-0.1124821E-02)
number of electron 86.0000151 magnetization 1.9967742
augmentation part 4.1923348 magnetization 0.2556434
Broyden mixing:
rms(total) = 0.49345E-01 rms(broyden)= 0.48690E-01
rms(prec ) = 0.74628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9736
2.1608 1.6291 0.8590 0.8590 0.7355 0.5684 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6787.78474453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.44519132
PAW double counting = 7313.10855909 -7311.54920287
entropy T*S EENTRO = 0.01977824
eigenvalues EBANDS = -1037.64321423
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59058034 eV
energy without entropy = -184.61035858 energy(sigma->0) = -184.59717308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.2245845E-02 (-0.1191170E-02)
number of electron 86.0000153 magnetization 1.9970773
augmentation part 4.1916553 magnetization 0.2553098
Broyden mixing:
rms(total) = 0.79955E-01 rms(broyden)= 0.78969E-01
rms(prec ) = 0.96434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
2.1818 1.6376 0.7109 0.7931 0.7931 0.7993 0.7993 0.6593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6791.18124644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49681765
PAW double counting = 7304.07653695 -7302.51459859
entropy T*S EENTRO = 0.01074005
eigenvalues EBANDS = -1034.29412845
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59282618 eV
energy without entropy = -184.60356623 energy(sigma->0) = -184.59640620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.7286851E-02 (-0.1452268E-03)
number of electron 86.0000153 magnetization 2.0017082
augmentation part 4.1911630 magnetization 0.2597684
Broyden mixing:
rms(total) = 0.88793E-01 rms(broyden)= 0.88744E-01
rms(prec ) = 0.10777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
1.5302 2.0776 2.0776 1.0643 1.0643 0.7643 0.6585 0.4582 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6791.36613628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.50805010
PAW double counting = 7304.54586469 -7302.98435946
entropy T*S EENTRO = 0.00742429
eigenvalues EBANDS = -1034.10943532
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.58553933 eV
energy without entropy = -184.59296362 energy(sigma->0) = -184.58801409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.1989626E-01 (-0.1468348E-02)
number of electron 86.0000150 magnetization 2.0053226
augmentation part 4.1941120 magnetization 0.2634927
Broyden mixing:
rms(total) = 0.76944E-01 rms(broyden)= 0.76018E-01
rms(prec ) = 0.95397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.8984 2.3114 2.3114 1.1275 0.9569 0.9569 0.7349 0.6032 0.5002 0.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.05754676
-Hartree energ DENC = -6793.36286654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.56133601
PAW double counting = 7304.45481813 -7302.88023371
entropy T*S EENTRO = 0.00524827
eigenvalues EBANDS = -1032.15699787
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.56564308 eV
energy without entropy = -184.57089134 energy(sigma->0) = -184.56739250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------