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 2024.08.30 22:22:14
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
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 0.435 0.151 0.969- 19 2.50
2 0.314 0.462 0.578- 9 1.67 7 1.69 32 2.35 31 2.38
3 0.711 0.783 0.018-
4 0.702 0.422 0.658- 15 1.55 14 2.45
5 0.164 0.280 0.118- 28 1.83 11 2.01 29 2.30 26 2.34 13 2.48
6 0.792 0.277 0.444- 14 1.50
7 0.330 0.384 0.515- 2 1.69 31 2.66
8 0.949 0.610 0.132- 25 2.51
9 0.362 0.506 0.705- 32 1.48 2 1.67 16 2.30 31 2.50
10 0.013 0.313 0.778- 31 2.29
11 0.302 0.319 0.260- 28 1.70 26 1.89 5 2.01 29 2.50
12 0.387 0.248 0.779-
13 0.862 0.300 0.044- 5 2.48
14 0.683 0.319 0.532- 6 1.50 15 1.95 4 2.45
15 0.620 0.353 0.695- 4 1.55 14 1.95
16 0.450 0.436 0.863- 31 2.28 9 2.30 22 2.47 32 2.53
17 0.511 0.315 0.060- 29 0.65 28 1.21 22 1.67
18 0.640 0.025 0.032-
19 0.199 0.069 0.029- 1 2.50
20 0.880 0.895 0.624- 24 1.74
21 0.634 0.446 0.383-
22 0.484 0.399 0.079- 17 1.67 29 2.13 26 2.16 28 2.26 16 2.47
23 0.074 0.082 0.416-
24 0.989 0.942 0.510- 20 1.74
25 0.640 0.570 0.110- 8 2.51
26 0.229 0.394 0.164- 11 1.89 22 2.16 5 2.34 28 2.43
27 0.058 0.638 0.733- 33 1.35 35 1.91
28 0.401 0.292 0.128- 29 0.83 17 1.21 11 1.70 5 1.83 22 2.26 26 2.43
29 0.450 0.292 0.060- 17 0.65 28 0.83 22 2.13 5 2.30 11 2.50
30 0.381 0.573 0.444-
31 0.225 0.393 0.748- 32 2.05 16 2.28 10 2.29 2 2.38 9 2.50 7 2.66
32 0.191 0.496 0.767- 35 1.24 9 1.48 31 2.05 2 2.35 16 2.53
33 0.933 0.631 0.819- 27 1.35
34 0.350 0.945 0.008-
35 0.112 0.549 0.791- 32 1.24 27 1.91
-----------------------------------------------------------------------------
| |
| 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 .
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)
0.434789190 0.150556470 0.968753880
0.314208860 0.461713180 0.578339020
0.710977530 0.783002280 0.017997780
0.701502120 0.421939730 0.657743620
0.163893390 0.280332340 0.118412720
0.791694260 0.277425990 0.444040230
0.329784670 0.383672940 0.514877880
0.948868870 0.610195200 0.131588620
0.361707160 0.506342730 0.705081510
0.012635990 0.312575090 0.777601590
0.301981450 0.319032580 0.259622870
0.387353160 0.248025560 0.778864640
0.862491740 0.299505920 0.043846170
0.683114170 0.318605380 0.531823160
0.620462360 0.352845460 0.694891660
0.450128520 0.435833380 0.862571410
0.510731660 0.315070590 0.060300860
0.640152350 0.024921670 0.032151760
0.198616680 0.069218570 0.028710010
0.880424200 0.895487980 0.623650450
0.633901830 0.445773720 0.383493030
0.484076290 0.398783230 0.078845230
0.073534460 0.081551620 0.416240640
0.989449500 0.941569790 0.510299730
0.639688380 0.569921940 0.110365110
0.229059590 0.394069040 0.163660840
0.058313860 0.638198090 0.732806840
0.400859360 0.292180250 0.128367580
0.450403120 0.291966090 0.060399420
0.381203970 0.573172830 0.443602520
0.225228340 0.393079010 0.748300470
0.191115710 0.496016040 0.766971660
0.932532650 0.631453770 0.818562770
0.349671830 0.945407440 0.007781440
0.112067650 0.549225220 0.791326060
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: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 87
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 2 1
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 = 1 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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.29E-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
non-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 19
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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.43478919 0.15055647 0.96875388
0.31420886 0.46171318 0.57833902
0.71097753 0.78300228 0.01799778
0.70150212 0.42193973 0.65774362
0.16389339 0.28033234 0.11841272
0.79169426 0.27742599 0.44404023
0.32978467 0.38367294 0.51487788
0.94886887 0.61019520 0.13158862
0.36170716 0.50634273 0.70508151
0.01263599 0.31257509 0.77760159
0.30198145 0.31903258 0.25962287
0.38735316 0.24802556 0.77886464
0.86249174 0.29950592 0.04384617
0.68311417 0.31860538 0.53182316
0.62046236 0.35284546 0.69489166
0.45012852 0.43583338 0.86257141
0.51073166 0.31507059 0.06030086
0.64015235 0.02492167 0.03215176
0.19861668 0.06921857 0.02871001
0.88042420 0.89548798 0.62365045
0.63390183 0.44577372 0.38349303
0.48407629 0.39878323 0.07884523
0.07353446 0.08155162 0.41624064
0.98944950 0.94156979 0.51029973
0.63968838 0.56992194 0.11036511
0.22905959 0.39406904 0.16366084
0.05831386 0.63819809 0.73280684
0.40085936 0.29218025 0.12836758
0.45040312 0.29196609 0.06039942
0.38120397 0.57317283 0.44360252
0.22522834 0.39307901 0.74830047
0.19111571 0.49601604 0.76697166
0.93253265 0.63145377 0.81856277
0.34967183 0.94540744 0.00778144
0.11206765 0.54922522 0.79132606
position of ions in cartesian coordinates (Angst):
3.33183304 2.96040693 10.49863767
2.40781392 9.07871243 6.26761033
5.44829191 15.39625213 0.19504662
5.37568090 8.29664310 7.12813862
1.25593144 5.51220283 1.28326943
6.06683228 5.45505498 4.81217942
2.52717290 7.54419939 5.57986545
7.27127704 11.99832924 1.42606009
2.77179814 9.95626773 7.64115165
0.09683085 6.14619525 8.42707061
2.31411405 6.27316952 2.81360054
2.96832600 4.87695139 8.44075861
6.60936045 5.88921486 0.47517234
5.23477220 6.26476945 5.76350586
4.75466511 6.93803556 7.53072159
3.44937986 8.56983533 9.34791064
3.91378778 6.19526452 0.65349610
4.90555147 0.49003729 0.34843698
1.52201948 1.36105166 0.31113784
6.74677869 17.60806970 6.75866208
4.85765311 8.76529323 4.15601367
3.70952502 7.84131453 0.85446626
0.56350192 1.60355766 4.51090804
7.58225046 18.51418094 5.53025085
4.90199602 11.20643210 1.19605539
1.75530654 7.74861894 1.77363507
0.44686494 12.54895286 7.94161825
3.07182536 5.74516947 1.39115284
3.45148415 5.74095842 0.65456422
2.92120414 11.27035467 4.80743585
1.72594729 7.72915188 8.10952675
1.46453880 9.75321300 8.31187129
7.14609095 12.41633862 8.87097756
2.67957020 18.58964103 0.08432949
0.85878561 10.79947042 8.57580626
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
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 153598. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. 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
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 1475 (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 : 696
total energy-change (2. order) : 0.1042402E+04 (-0.3951560E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6026.04732864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.70907323
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.00364170
eigenvalues EBANDS = -240.67308455
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1042.40163061 eV
energy without entropy = 1042.39798891 energy(sigma->0) = 1042.40041671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.7465563E+03 (-0.7165421E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6026.04732864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.70907323
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01368869
eigenvalues EBANDS = -987.21201506
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.84536971 eV
energy without entropy = 295.85905841 energy(sigma->0) = 295.84993261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) :-0.1773083E+03 (-0.1739506E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6026.04732864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.70907323
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.02667354
eigenvalues EBANDS = -1164.56063585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 118.53711115 eV
energy without entropy = 118.51043761 energy(sigma->0) = 118.52821997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1059
total energy-change (2. order) :-0.1641201E+02 (-0.1611911E+02)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6026.04732864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.70907323
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.04708884
eigenvalues EBANDS = -1180.99305836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.12510395 eV
energy without entropy = 102.07801511 energy(sigma->0) = 102.10940767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) :-0.8821578E+00 (-0.8734704E+00)
number of electron 135.9999918 magnetization
augmentation part -8.7309740 magnetization
Broyden mixing:
rms(total) = 0.14620E+03 rms(broyden)= 0.14620E+03
rms(prec ) = 0.14626E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6026.04732864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.70907323
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.04994763
eigenvalues EBANDS = -1181.87807497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.24294612 eV
energy without entropy = 101.19299849 energy(sigma->0) = 101.22629691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) : 0.5934252E+02 (-0.1121415E+03)
number of electron 135.9999936 magnetization
augmentation part -7.1630038 magnetization
Broyden mixing:
rms(total) = 0.31398E+02 rms(broyden)= 0.31397E+02
rms(prec ) = 0.31708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8282
0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6474.31081799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.77119923
PAW double counting = 2146088.85935615 -2145534.29326621
entropy T*S EENTRO = -0.00433605
eigenvalues EBANDS = -677.55315545
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 160.58546438 eV
energy without entropy = 160.58980043 energy(sigma->0) = 160.58690973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1090301E+02 (-0.4864866E+02)
number of electron 135.9999934 magnetization
augmentation part -8.0072875 magnetization
Broyden mixing:
rms(total) = 0.15535E+02 rms(broyden)= 0.15535E+02
rms(prec ) = 0.16037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6539
0.8919 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6161.42361023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.48397399
PAW double counting = 1431663.26417000 -1431108.63063709
entropy T*S EENTRO = -0.02794709
eigenvalues EBANDS = -979.86841304
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.48847174 eV
energy without entropy = 171.51641882 energy(sigma->0) = 171.49778743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.3713857E+02 (-0.1685858E+02)
number of electron 135.9999937 magnetization
augmentation part -8.0718398 magnetization
Broyden mixing:
rms(total) = 0.21961E+02 rms(broyden)= 0.21961E+02
rms(prec ) = 0.21996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5308
0.8356 0.4116 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6291.29990694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.74137064
PAW double counting = 1508970.20215852 -1508416.39159280
entropy T*S EENTRO = 0.02436985
eigenvalues EBANDS = -812.82550031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.62704085 eV
energy without entropy = 208.60267099 energy(sigma->0) = 208.61891756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) :-0.9890607E+01 (-0.3339377E+01)
number of electron 135.9999935 magnetization
augmentation part -8.2200308 magnetization
Broyden mixing:
rms(total) = 0.24365E+02 rms(broyden)= 0.24365E+02
rms(prec ) = 0.24414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
0.6962 0.6962 0.8282 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6272.37722824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.32446184
PAW double counting = 1425494.55919437 -1424940.31471363
entropy T*S EENTRO = 0.07141780
eigenvalues EBANDS = -841.53665817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.73643346 eV
energy without entropy = 198.66501566 energy(sigma->0) = 198.71262753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) : 0.3308228E+01 (-0.4934405E+00)
number of electron 135.9999935 magnetization
augmentation part -8.2151181 magnetization
Broyden mixing:
rms(total) = 0.21015E+02 rms(broyden)= 0.21015E+02
rms(prec ) = 0.21068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.5748 0.8785 0.8785 0.7719 0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6278.35946320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.94199851
PAW double counting = 1598821.15619554 -1598267.22949039
entropy T*S EENTRO = 0.02662109
eigenvalues EBANDS = -832.26608586
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 202.04466183 eV
energy without entropy = 202.01804075 energy(sigma->0) = 202.03578814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1221
total energy-change (2. order) :-0.1432379E+02 (-0.9904333E+01)
number of electron 135.9999935 magnetization
augmentation part -7.8118202 magnetization
Broyden mixing:
rms(total) = 0.22483E+02 rms(broyden)= 0.22483E+02
rms(prec ) = 0.22687E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
2.3826 0.9553 0.7488 0.7488 0.3071 0.3071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6383.96449802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.26097776
PAW double counting = 2344875.76670213 -2344323.73146897
entropy T*S EENTRO = 0.00025516
eigenvalues EBANDS = -741.74801923
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 187.72087646 eV
energy without entropy = 187.72062131 energy(sigma->0) = 187.72079141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1364827E+02 (-0.4206716E+01)
number of electron 135.9999932 magnetization
augmentation part -7.8974149 magnetization
Broyden mixing:
rms(total) = 0.25429E+02 rms(broyden)= 0.25429E+02
rms(prec ) = 0.25501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7894
1.5971 1.4383 0.7082 0.7082 0.3346 0.3695 0.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 3247.57109547
-Hartree energ DENC = -6343.67185639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.98466846
PAW double counting = 2191246.80754965 -2190694.98249312
entropy T*S EENTRO = 0.02163364
eigenvalues EBANDS = -768.47990232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 201.36914616 eV
energy without entropy = 201.34751252 energy(sigma->0) = 201.36193495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------