vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.04 21:08:22
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 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 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 = 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 H 15Jun2001 :
energy of atom 3 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 0.415 0.537 0.816- 33 1.91 4 2.11 15 2.60
2 0.112 0.997 0.814-
3 0.207 0.680 0.996- 31 1.72
4 0.615 0.608 0.776- 33 0.92 14 1.89 17 2.04 1 2.11 20 2.63
5 0.688 0.438 0.316- 22 2.60
6 0.946 0.189 0.733- 32 2.57
7 0.487 0.153 0.076- 23 1.87 13 2.53
8 0.193 0.626 0.294-
9 0.099 0.475 0.025-
10 0.564 0.329 0.721- 18 1.48 32 2.16 15 2.65
11 0.075 0.748 0.750- 31 1.62
12 0.025 0.498 0.438- 19 1.56 22 2.00
13 0.554 0.279 0.086- 16 1.83 7 2.53
14 0.763 0.560 0.885- 33 1.13 4 1.89 20 2.31
15 0.356 0.408 0.854- 18 2.09 1 2.60 10 2.65
16 0.653 0.361 0.051- 13 1.83 26 1.89 25 2.29
17 0.634 0.710 0.803- 4 2.04 20 2.13
18 0.484 0.314 0.843- 10 1.48 15 2.09
19 0.006 0.540 0.558- 12 1.56
20 0.842 0.673 0.914- 17 2.13 14 2.31 4 2.63
21 0.063 0.081 0.135-
22 0.024 0.440 0.285- 12 2.00 5 2.60
23 0.424 0.090 0.956- 7 1.87
24 0.467 0.049 0.328-
25 0.900 0.306 0.988- 16 2.29
26 0.607 0.455 0.075- 16 1.89
27 0.405 0.144 0.709- 35 1.42
28 0.936 0.345 0.618- 32 1.24
29 0.973 0.882 0.223-
30 0.808 0.858 0.741-
31 0.206 0.721 0.856- 11 1.62 3 1.72
32 0.830 0.306 0.671- 28 1.24 10 2.16 6 2.57
33 0.649 0.571 0.823- 4 0.92 14 1.13 1 1.91
34 0.822 0.011 0.133-
35 0.570 0.165 0.754- 27 1.42
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.415021890 0.536679510 0.815581670
0.111730550 0.997369550 0.814055230
0.207483470 0.680292330 0.995567340
0.614680480 0.607500210 0.775875030
0.687543030 0.438243840 0.316212820
0.946171220 0.188582900 0.733034730
0.486548230 0.153283850 0.076143330
0.192676150 0.625531740 0.294099740
0.098579750 0.475259220 0.024714240
0.564404010 0.328888420 0.721399760
0.074538240 0.748377880 0.749574440
0.024940340 0.497559140 0.437799330
0.553502160 0.278999790 0.086400310
0.762678410 0.560095930 0.885263250
0.355670720 0.407963060 0.853814820
0.652738430 0.361087060 0.050575170
0.634071390 0.710128090 0.802558170
0.483576900 0.314245760 0.842834380
0.005699050 0.540010720 0.558243020
0.841990110 0.672522420 0.913769520
0.063279210 0.080803280 0.134870390
0.023804860 0.440343150 0.284949210
0.423565710 0.090091060 0.955532360
0.467417930 0.048778080 0.327667680
0.899977550 0.306174260 0.987599930
0.606842030 0.454774070 0.075272130
0.405034290 0.143546770 0.708564310
0.936233060 0.344694630 0.618248050
0.972937920 0.882464150 0.223349520
0.807671490 0.857841000 0.740794970
0.205851500 0.721123360 0.855569070
0.830290690 0.306485450 0.670711950
0.648690760 0.570718080 0.822657790
0.821849730 0.010894850 0.132927910
0.569983540 0.164667300 0.753703030
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
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
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.134E-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 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.41502189 0.53667951 0.81558167
0.11173055 0.99736955 0.81405523
0.20748347 0.68029233 0.99556734
0.61468048 0.60750021 0.77587503
0.68754303 0.43824384 0.31621282
0.94617122 0.18858290 0.73303473
0.48654823 0.15328385 0.07614333
0.19267615 0.62553174 0.29409974
0.09857975 0.47525922 0.02471424
0.56440401 0.32888842 0.72139976
0.07453824 0.74837788 0.74957444
0.02494034 0.49755914 0.43779933
0.55350216 0.27899979 0.08640031
0.76267841 0.56009593 0.88526325
0.35567072 0.40796306 0.85381482
0.65273843 0.36108706 0.05057517
0.63407139 0.71012809 0.80255817
0.48357690 0.31424576 0.84283438
0.00569905 0.54001072 0.55824302
0.84199011 0.67252242 0.91376952
0.06327921 0.08080328 0.13487039
0.02380486 0.44034315 0.28494921
0.42356571 0.09009106 0.95553236
0.46741793 0.04877808 0.32766768
0.89997755 0.30617426 0.98759993
0.60684203 0.45477407 0.07527213
0.40503429 0.14354677 0.70856431
0.93623306 0.34469463 0.61824805
0.97293792 0.88246415 0.22334952
0.80767149 0.85784100 0.74079497
0.20585150 0.72112336 0.85556907
0.83029069 0.30648545 0.67071195
0.64869076 0.57071808 0.82265779
0.82184973 0.01089485 0.13292791
0.56998354 0.16466730 0.75370303
position of ions in cartesian coordinates (Angst):
3.18035425 10.55278287 8.83867061
0.85620238 19.61137720 8.82212818
1.58996658 13.37665611 10.78922211
4.71035799 11.94533738 8.40835943
5.26871099 8.61723245 3.42688055
7.25060468 3.70812442 7.94408796
3.72846774 3.01403567 0.82518506
1.47649661 12.29989316 3.18723535
0.75542648 9.34506957 0.26783464
4.32508437 6.46696589 7.81799676
0.57119399 14.71542909 8.12333310
0.19112032 9.78355513 4.74454517
4.24154240 5.48600077 0.93634262
5.84448092 11.01322228 9.59382801
2.72554029 8.02181845 9.25301320
5.00199986 7.10009097 0.54809627
4.85895247 13.96331965 8.69753155
3.70569814 6.17904580 9.13401531
0.04367239 10.61828479 6.04982475
6.45225441 13.22387560 9.90275787
0.48491491 1.58884297 1.46162548
0.18241902 8.65851139 3.08806868
3.24582639 1.77146952 10.35535262
3.58187034 0.95912826 3.55101984
6.89661796 6.02033509 10.70287722
4.65029116 8.94226802 0.81574364
3.10381827 2.82257449 7.67889565
7.17444756 6.77776498 6.70011486
7.45572057 17.35198083 2.42049682
6.18926740 16.86781337 8.02818770
1.57746063 14.17952074 9.27202446
6.36260059 6.02645405 7.26867979
4.97098216 11.22208668 8.91535636
6.29791667 0.21422653 1.44057432
4.36784087 3.23786959 8.16807570
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 271191. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3172. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 169027. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1363
Maximum index for augmentation-charges 1052 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.6946619E+03 (-0.3938655E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3317.59865618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.18935133
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00572285
eigenvalues EBANDS = -257.73103588
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 694.66194803 eV
energy without entropy = 694.66767088 energy(sigma->0) = 694.66385564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.6614114E+03 (-0.6375258E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3317.59865618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.18935133
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01053955
eigenvalues EBANDS = -919.13761093
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.25055628 eV
energy without entropy = 33.26109583 energy(sigma->0) = 33.25406946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.9212222E+02 (-0.9035748E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3317.59865618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.18935133
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.08455423
eigenvalues EBANDS = -1011.35492394
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87166296 eV
energy without entropy = -58.95621718 energy(sigma->0) = -58.89984770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.4679065E+01 (-0.4638983E+01)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3317.59865618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.18935133
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.09603043
eigenvalues EBANDS = -1016.04546499
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.55072781 eV
energy without entropy = -63.64675823 energy(sigma->0) = -63.58273795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) :-0.1367898E+00 (-0.1361465E+00)
number of electron 135.9999959 magnetization 0.0920930
augmentation part -8.2056369 magnetization 0.0865520
Broyden mixing:
rms(total) = 0.90232E+01 rms(broyden)= 0.90224E+01
rms(prec ) = 0.93926E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3317.59865618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.18935133
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.09682393
eigenvalues EBANDS = -1016.18304826
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.68751758 eV
energy without entropy = -63.78434151 energy(sigma->0) = -63.71979222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.1921229E+02 (-0.3566702E+02)
number of electron 135.9999962 magnetization 0.0752183
augmentation part -7.4648803 magnetization 0.1278774
Broyden mixing:
rms(total) = 0.48762E+01 rms(broyden)= 0.48761E+01
rms(prec ) = 0.66589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
1.5667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3566.96001941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.70737207
PAW double counting = 13009.66675459 -12454.14290315
entropy T*S EENTRO = 0.00567401
eigenvalues EBANDS = -750.35547352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.47522790 eV
energy without entropy = -44.48090191 energy(sigma->0) = -44.47711924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.3146031E+02 (-0.8478681E+02)
number of electron 135.9999971 magnetization 0.0524781
augmentation part -7.7671655 magnetization 0.1079601
Broyden mixing:
rms(total) = 0.35693E+01 rms(broyden)= 0.35693E+01
rms(prec ) = 0.62419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0991
1.8054 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3419.70883971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.52848498
PAW double counting = 21347.82598132 -20793.23655504
entropy T*S EENTRO = 0.02415730
eigenvalues EBANDS = -930.32990919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.93553865 eV
energy without entropy = -75.95969595 energy(sigma->0) = -75.94359108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4040
total energy-change (2. order) : 0.4601490E+02 (-0.2108181E+02)
number of electron 135.9999962 magnetization 0.0454559
augmentation part -7.9639091 magnetization 0.0280190
Broyden mixing:
rms(total) = 0.16332E+01 rms(broyden)= 0.16331E+01
rms(prec ) = 0.24796E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
1.9284 0.5177 0.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3488.84972435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.67003511
PAW double counting = 34416.72813553 -33863.46234840
entropy T*S EENTRO = -0.00712013
eigenvalues EBANDS = -815.67766111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.92064192 eV
energy without entropy = -29.91352179 energy(sigma->0) = -29.91826854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.1234781E+02 (-0.4430754E+01)
number of electron 135.9999964 magnetization 0.0455661
augmentation part -7.9630645 magnetization -0.0005197
Broyden mixing:
rms(total) = 0.91918E+00 rms(broyden)= 0.91916E+00
rms(prec ) = 0.15354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9378
1.9688 0.7009 0.7009 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3525.13080110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.74803421
PAW double counting = 39826.33478800 -39273.76915564
entropy T*S EENTRO = -0.02704112
eigenvalues EBANDS = -767.25069623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.57282864 eV
energy without entropy = -17.54578752 energy(sigma->0) = -17.56381493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.3216494E+01 (-0.2094883E+01)
number of electron 135.9999962 magnetization 0.0448784
augmentation part -7.9792694 magnetization 0.0098166
Broyden mixing:
rms(total) = 0.60243E+00 rms(broyden)= 0.60242E+00
rms(prec ) = 0.10175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8765
1.9666 0.7835 0.7835 0.4245 0.4245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3533.48661451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.64891001
PAW double counting = 40363.55238470 -39811.08718552
entropy T*S EENTRO = 0.01217511
eigenvalues EBANDS = -755.71629581
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.35633439 eV
energy without entropy = -14.36850949 energy(sigma->0) = -14.36039276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.7830622E-01 (-0.1358765E+01)
number of electron 135.9999965 magnetization 0.0431843
augmentation part -7.9089061 magnetization 0.0210834
Broyden mixing:
rms(total) = 0.66991E+00 rms(broyden)= 0.66989E+00
rms(prec ) = 0.11881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7977
1.9947 0.7219 0.7219 0.7155 0.4024 0.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3542.47412079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.68064147
PAW double counting = 40362.38073207 -39809.95646948
entropy T*S EENTRO = -0.01773804
eigenvalues EBANDS = -746.70451456
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.43464060 eV
energy without entropy = -14.41690256 energy(sigma->0) = -14.42872792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) : 0.7989364E+00 (-0.6104082E+00)
number of electron 135.9999964 magnetization 0.0409038
augmentation part -7.9263729 magnetization 0.0173699
Broyden mixing:
rms(total) = 0.39407E+00 rms(broyden)= 0.39407E+00
rms(prec ) = 0.52638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
2.1043 0.8568 0.8568 0.7288 0.5141 0.3761 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3538.77051166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.64217635
PAW double counting = 40596.68121729 -40044.27068760
entropy T*S EENTRO = -0.03382334
eigenvalues EBANDS = -749.61783415
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.63570416 eV
energy without entropy = -13.60188082 energy(sigma->0) = -13.62442971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) : 0.1455673E+00 (-0.2316250E+00)
number of electron 135.9999963 magnetization 0.0358036
augmentation part -7.9569774 magnetization 0.0202764
Broyden mixing:
rms(total) = 0.26747E+00 rms(broyden)= 0.26747E+00
rms(prec ) = 0.37403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
2.3275 1.2262 1.2262 0.6497 0.6497 0.3784 0.3027 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3535.79078383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.63063114
PAW double counting = 40955.89884924 -40403.49124609
entropy T*S EENTRO = -0.00871269
eigenvalues EBANDS = -752.48572401
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.49013687 eV
energy without entropy = -13.48142418 energy(sigma->0) = -13.48723264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.6412090E-01 (-0.4406254E-01)
number of electron 135.9999963 magnetization 0.0246962
augmentation part -7.9619019 magnetization 0.0614167
Broyden mixing:
rms(total) = 0.15520E+00 rms(broyden)= 0.15519E+00
rms(prec ) = 0.23231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.3993 1.4654 1.4654 0.6593 0.6593 0.6391 0.3921 0.2968 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3538.26488773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.54157059
PAW double counting = 41481.99334707 -40929.63666454
entropy T*S EENTRO = -0.03730800
eigenvalues EBANDS = -749.95704383
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.42601596 eV
energy without entropy = -13.38870796 energy(sigma->0) = -13.41357996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) :-0.2754980E-02 (-0.5053510E-01)
number of electron 135.9999963 magnetization 0.0111752
augmentation part -7.9577803 magnetization 0.1224249
Broyden mixing:
rms(total) = 0.13125E+00 rms(broyden)= 0.13125E+00
rms(prec ) = 0.19005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
2.4793 1.5273 1.5273 0.6694 0.6694 0.6571 0.3917 0.3917 0.2939 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 213.93032396
-Hartree energ DENC = -3539.73387602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.49045965
PAW double counting = 41437.07404952 -40884.73459573
entropy T*S EENTRO = -0.01525825
eigenvalues EBANDS = -748.54674247
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.42877094 eV
energy without entropy = -13.41351269 energy(sigma->0) = -13.42368486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------