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 0.991 0.502 0.884- 32 1.16 15 2.18
2 0.828 0.716 0.643- 4 2.13 12 2.60
3 0.706 0.394 0.386-
4 0.609 0.656 0.699- 2 2.13 5 2.16 26 2.48
5 0.519 0.743 0.804- 4 2.16
6 0.822 0.311 0.975- 17 1.96
7 0.732 0.216 0.182- 23 2.40 17 2.63
8 0.236 0.602 0.175- 21 2.55 14 2.61
9 0.914 0.888 0.848- 11 2.20 24 2.25
10 0.170 0.399 0.682- 20 1.42 32 2.38
11 0.894 0.964 0.996- 18 1.25 13 2.13 9 2.20
12 0.041 0.637 0.764- 2 2.60 26 2.61
13 0.720 0.941 0.143- 18 1.02 34 1.63 11 2.13
14 0.230 0.673 0.378- 21 2.17 8 2.61
15 0.099 0.415 0.985- 32 1.52 1 2.18
16 0.142 0.765 0.912-
17 0.977 0.302 0.117- 6 1.96 23 2.57 7 2.63
18 0.823 0.935 0.085- 13 1.02 11 1.25 34 1.69
19 0.715 0.091 0.015- 27 0.79
20 0.189 0.470 0.671- 10 1.42 32 2.29
21 0.482 0.632 0.324- 14 2.17 8 2.55
22 0.251 0.983 0.748- 24 1.80
23 0.017 0.173 0.136- 30 2.06 7 2.40 17 2.57
24 0.016 0.980 0.747- 22 1.80 9 2.25
25 0.227 0.885 0.335-
26 0.364 0.612 0.826- 4 2.48 12 2.61
27 0.696 0.080 0.084- 19 0.79
28 0.713 0.461 0.033-
29 0.497 0.491 0.229-
30 0.095 0.073 0.154- 23 2.06
31 0.429 0.302 0.628- 33 1.90
32 0.078 0.455 0.865- 1 1.16 15 1.52 20 2.29 10 2.38
33 0.431 0.363 0.763- 31 1.90
34 0.806 0.869 0.184- 13 1.63 18 1.69
35 0.385 0.447 0.075-
-----------------------------------------------------------------------------
| |
| 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)
0.991111190 0.501663260 0.884396720
0.828142360 0.715521980 0.643089380
0.705681730 0.393670810 0.386387230
0.608923690 0.656372950 0.698785470
0.519053960 0.743095470 0.803515200
0.821794400 0.310753460 0.975010330
0.731783010 0.215579800 0.181886530
0.236359540 0.602251980 0.174589730
0.914368690 0.888155740 0.847946080
0.169920590 0.398517400 0.681725480
0.893923420 0.964170140 0.996083450
0.040771470 0.636826880 0.763784910
0.719648280 0.941207050 0.143393700
0.230398030 0.673204940 0.378195650
0.099238050 0.415338590 0.984538480
0.142445600 0.765476140 0.911563160
0.977394270 0.301811350 0.117453140
0.823278130 0.935018260 0.085386820
0.715119660 0.091420770 0.015261430
0.189429470 0.470133310 0.670606130
0.481974830 0.631769160 0.324388730
0.250534470 0.982705600 0.747923070
0.017355950 0.172556860 0.135557260
0.016385730 0.980011650 0.747337820
0.227498700 0.885111430 0.334902760
0.364341250 0.612282570 0.825837500
0.696393460 0.079660260 0.083578870
0.712777930 0.460804260 0.033262830
0.496614790 0.490682220 0.228889850
0.094779730 0.072899370 0.154289950
0.428835210 0.302090030 0.627966120
0.078079530 0.454778180 0.864944960
0.431369880 0.363201280 0.763278220
0.805625380 0.868577370 0.184144920
0.384639080 0.446869040 0.075185220
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)
0.99111119 0.50166326 0.88439672
0.82814236 0.71552198 0.64308938
0.70568173 0.39367081 0.38638723
0.60892369 0.65637295 0.69878547
0.51905396 0.74309547 0.80351520
0.82179440 0.31075346 0.97501033
0.73178301 0.21557980 0.18188653
0.23635954 0.60225198 0.17458973
0.91436869 0.88815574 0.84794608
0.16992059 0.39851740 0.68172548
0.89392342 0.96417014 0.99608345
0.04077147 0.63682688 0.76378491
0.71964828 0.94120705 0.14339370
0.23039803 0.67320494 0.37819565
0.09923805 0.41533859 0.98453848
0.14244560 0.76547614 0.91156316
0.97739427 0.30181135 0.11745314
0.82327813 0.93501826 0.08538682
0.71511966 0.09142077 0.01526143
0.18942947 0.47013331 0.67060613
0.48197483 0.63176916 0.32438873
0.25053447 0.98270560 0.74792307
0.01735595 0.17255686 0.13555726
0.01638573 0.98001165 0.74733782
0.22749870 0.88511143 0.33490276
0.36434125 0.61228257 0.82583750
0.69639346 0.07966026 0.08357887
0.71277793 0.46080426 0.03326283
0.49661479 0.49068222 0.22888985
0.09477973 0.07289937 0.15428995
0.42883521 0.30209003 0.62796612
0.07807953 0.45477818 0.86494496
0.43136988 0.36320128 0.76327822
0.80562538 0.86857737 0.18414492
0.38463908 0.44686904 0.07518522
position of ions in cartesian coordinates (Angst):
7.59498416 9.86425485 9.58443720
6.34613772 14.06938024 6.96932681
5.40770967 7.74078850 4.18737887
4.66624313 12.90632695 7.57291982
3.97756240 14.61156054 8.70790314
6.29749267 6.11037636 10.56644045
5.60772638 4.23896717 1.97115162
1.81124679 11.84214091 1.89207430
7.00689871 17.46389513 9.18941213
1.30211847 7.83608749 7.38803628
6.85022456 18.95857388 10.79481533
0.31243585 12.52199062 8.27733565
5.51473673 18.50704834 1.55399481
1.76556314 13.23729606 4.09860459
0.76047110 8.16684423 10.66969949
1.09157488 15.05163389 9.87884697
7.48987003 5.93454676 1.27287022
6.30886264 18.38535755 0.92535917
5.48003347 1.79761574 0.16539208
1.45161697 9.24427829 7.26753299
3.69342132 12.42254017 3.51548501
1.91987070 19.32303848 8.10543677
0.13300038 3.39300279 1.46906927
0.12556549 19.27006708 8.09909426
1.74334529 17.40403456 3.62942828
2.79198343 12.03937340 8.94981571
5.33653272 1.56636766 0.90576594
5.46208856 9.06084024 0.36047794
3.80560880 9.64833356 2.48053882
0.72630655 1.43342760 1.67208030
3.28620710 5.94002647 6.80543211
0.59833125 8.94234883 9.37363342
3.30563053 7.14166309 8.27184452
6.17358785 17.07892368 1.99562638
2.94752773 8.78683062 0.81480178
--------------------------------------------------------------------------------------------------------
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 271190. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3171. 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 1357
Maximum index for augmentation-charges 1048 (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 : 2816
total energy-change (2. order) : 0.8264152E+03 (-0.3866762E+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 = -768.63122539
-Hartree energ DENC = -2263.50993100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.26846306
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00726837
eigenvalues EBANDS = -195.43882849
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.41521073 eV
energy without entropy = 826.40794236 energy(sigma->0) = 826.41278794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) :-0.6377088E+03 (-0.6149723E+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 = -768.63122539
-Hartree energ DENC = -2263.50993100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.26846306
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00815872
eigenvalues EBANDS = -833.14850355
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 188.70642602 eV
energy without entropy = 188.69826730 energy(sigma->0) = 188.70370645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.1043644E+03 (-0.1020419E+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 = -768.63122539
-Hartree energ DENC = -2263.50993100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.26846306
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02151587
eigenvalues EBANDS = -937.48322241
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.34203256 eV
energy without entropy = 84.36354843 energy(sigma->0) = 84.34920452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) :-0.6971883E+01 (-0.6868490E+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 = -768.63122539
-Hartree energ DENC = -2263.50993100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.26846306
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00443769
eigenvalues EBANDS = -944.48105920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.37014933 eV
energy without entropy = 77.36571164 energy(sigma->0) = 77.36867010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.3443498E+00 (-0.3423488E+00)
number of electron 135.9999949 magnetization 0.1006528
augmentation part -8.9373656 magnetization 0.0358976
Broyden mixing:
rms(total) = 0.24810E+02 rms(broyden)= 0.24809E+02
rms(prec ) = 0.24918E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2263.50993100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.26846306
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00633793
eigenvalues EBANDS = -944.82730928
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.02579949 eV
energy without entropy = 77.01946156 energy(sigma->0) = 77.02368685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.4009646E+02 (-0.2280023E+02)
number of electron 135.9999957 magnetization 0.0964073
augmentation part -8.5056755 magnetization 0.0156140
Broyden mixing:
rms(total) = 0.10245E+02 rms(broyden)= 0.10245E+02
rms(prec ) = 0.10432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6319
1.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2444.58655125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.29277387
PAW double counting = 60635.59863901 -60080.03070970
entropy T*S EENTRO = -0.04261079
eigenvalues EBANDS = -725.98029379
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.12226191 eV
energy without entropy = 117.16487271 energy(sigma->0) = 117.13646551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) :-0.5068263E+02 (-0.3155430E+02)
number of electron 135.9999954 magnetization 0.0851941
augmentation part -8.1258571 magnetization 0.1282106
Broyden mixing:
rms(total) = 0.26582E+01 rms(broyden)= 0.26576E+01
rms(prec ) = 0.51756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
1.6765 0.6501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2388.53617073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.63171701
PAW double counting = 147690.57458989 -147137.08387006
entropy T*S EENTRO = -0.00936959
eigenvalues EBANDS = -831.33039645
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.43962836 eV
energy without entropy = 66.44899794 energy(sigma->0) = 66.44275155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.4645983E+02 (-0.2281914E+02)
number of electron 135.9999954 magnetization 0.0831776
augmentation part -7.9708865 magnetization 0.0237794
Broyden mixing:
rms(total) = 0.19069E+01 rms(broyden)= 0.19067E+01
rms(prec ) = 0.23740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9341
1.7414 0.5305 0.5305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2413.78905528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.86494159
PAW double counting = 155817.25222157 -155264.56198368
entropy T*S EENTRO = -0.01731246
eigenvalues EBANDS = -760.57603270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 112.89945817 eV
energy without entropy = 112.91677063 energy(sigma->0) = 112.90522899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.7330572E+01 (-0.5391111E+01)
number of electron 135.9999959 magnetization 0.0761997
augmentation part -8.1911956 magnetization 0.0710141
Broyden mixing:
rms(total) = 0.13455E+01 rms(broyden)= 0.13453E+01
rms(prec ) = 0.15164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8691
1.5550 0.7579 0.7579 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2443.86939760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47706322
PAW double counting = 161576.48746719 -161024.30209789
entropy T*S EENTRO = 0.07307842
eigenvalues EBANDS = -724.13851929
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.23002991 eV
energy without entropy = 120.15695149 energy(sigma->0) = 120.20567044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.9175868E+00 (-0.1353686E+01)
number of electron 135.9999961 magnetization 0.0750047
augmentation part -8.3902815 magnetization 0.0232396
Broyden mixing:
rms(total) = 0.85765E+00 rms(broyden)= 0.85709E+00
rms(prec ) = 0.12740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
1.6547 0.6224 0.6224 0.5694 0.5694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2459.65600392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.97213862
PAW double counting = 152129.94407375 -151577.85407912
entropy T*S EENTRO = -0.07879406
eigenvalues EBANDS = -707.69200366
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.14761667 eV
energy without entropy = 121.22641073 energy(sigma->0) = 121.17388136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) :-0.2768046E+00 (-0.1984536E+01)
number of electron 135.9999961 magnetization 0.0729352
augmentation part -8.3801421 magnetization 0.0288686
Broyden mixing:
rms(total) = 0.92913E+00 rms(broyden)= 0.92909E+00
rms(prec ) = 0.11828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8036
1.8716 0.8031 0.8031 0.6414 0.4765 0.2260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2454.90294302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.82300732
PAW double counting = 153012.39995446 -152460.37699807
entropy T*S EENTRO = -0.04539797
eigenvalues EBANDS = -712.83735833
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.87081204 eV
energy without entropy = 120.91621002 energy(sigma->0) = 120.88594470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.3141407E+00 (-0.6225058E+00)
number of electron 135.9999961 magnetization 0.0683246
augmentation part -8.4038950 magnetization 0.0526305
Broyden mixing:
rms(total) = 0.66104E+00 rms(broyden)= 0.66103E+00
rms(prec ) = 0.82877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
2.0208 1.0020 1.0020 0.5269 0.5269 0.4856 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2457.13437463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.54211245
PAW double counting = 158947.56862260 -158395.72054877
entropy T*S EENTRO = 0.09023302
eigenvalues EBANDS = -710.53342932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.18495275 eV
energy without entropy = 121.09471973 energy(sigma->0) = 121.15487507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.5894314E+00 (-0.1504225E+00)
number of electron 135.9999961 magnetization 0.0684874
augmentation part -8.3378435 magnetization -0.0060130
Broyden mixing:
rms(total) = 0.47886E+00 rms(broyden)= 0.47882E+00
rms(prec ) = 0.57505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8673
2.1864 1.2379 1.2379 0.6264 0.6264 0.4377 0.3813 0.2043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2459.64185144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.38135037
PAW double counting = 163003.12791714 -162451.40262222
entropy T*S EENTRO = 0.00909849
eigenvalues EBANDS = -707.39336973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.77438417 eV
energy without entropy = 121.76528568 energy(sigma->0) = 121.77135134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) : 0.1673199E+00 (-0.1488387E+00)
number of electron 135.9999960 magnetization 0.0855778
augmentation part -8.3855470 magnetization -0.1420852
Broyden mixing:
rms(total) = 0.21679E+00 rms(broyden)= 0.21645E+00
rms(prec ) = 0.30713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8703
2.2893 1.3132 1.3132 0.6134 0.6134 0.5371 0.4755 0.4755 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2468.95313839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.92304157
PAW double counting = 167217.57665877 -166665.99454069
entropy T*S EENTRO = -0.04908255
eigenvalues EBANDS = -698.17171383
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.94170404 eV
energy without entropy = 121.99078659 energy(sigma->0) = 121.95806489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.2479287E-01 (-0.6706095E-01)
number of electron 135.9999961 magnetization 0.1346315
augmentation part -8.3799405 magnetization -0.4115729
Broyden mixing:
rms(total) = 0.18169E+00 rms(broyden)= 0.18162E+00
rms(prec ) = 0.23723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
2.2955 1.3468 1.3468 0.6267 0.6267 0.5893 0.4679 0.4679 0.2016 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -768.63122539
-Hartree energ DENC = -2469.05494612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.80209424
PAW double counting = 168892.66173451 -168341.09883624
entropy T*S EENTRO = -0.02634458
eigenvalues EBANDS = -698.16957872
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.96649691 eV
energy without entropy = 121.99284149 energy(sigma->0) = 121.97527844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------