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 0.951 0.667 0.968- 14 1.57 13 1.65 30 2.16 7 2.62
2 0.003 0.050 0.099-
3 0.355 0.505 0.546- 16 2.19
4 0.969 0.818 0.157-
5 0.311 0.010 0.468- 15 0.93
6 0.685 0.638 0.425- 28 2.46 17 2.59 21 2.63
7 0.884 0.668 0.731- 14 1.13 35 1.33 30 1.67 1 2.62
8 0.292 0.699 0.295- 21 1.53
9 0.717 0.095 0.612- 31 2.19 11 2.26
10 0.750 0.836 0.761-
11 0.923 0.097 0.462- 9 2.26
12 0.701 0.198 0.154- 27 0.93 25 2.02
13 0.164 0.677 0.973- 19 1.58 1 1.65 14 2.60
14 0.898 0.653 0.831- 7 1.13 30 1.13 1 1.57 13 2.60
15 0.250 0.989 0.532- 5 0.93
16 0.144 0.432 0.578- 3 2.19
17 0.939 0.552 0.420- 22 2.41 6 2.59
18 0.628 0.934 0.184-
19 0.345 0.679 0.902- 13 1.58 32 2.29
20 0.770 0.392 0.234- 26 2.53
21 0.456 0.729 0.354- 8 1.53 6 2.63
22 0.087 0.590 0.237- 17 2.41 28 2.49
23 0.446 0.763 0.713- 32 2.00
24 0.063 0.261 0.892-
25 0.584 0.274 0.246- 27 1.80 12 2.02
26 0.882 0.403 0.016- 20 2.53
27 0.588 0.208 0.131- 12 0.93 25 1.80
28 0.765 0.603 0.214- 6 2.46 22 2.49
29 0.444 0.080 0.193-
30 0.763 0.629 0.837- 14 1.13 7 1.67 1 2.16
31 0.660 0.128 0.801- 9 2.19
32 0.270 0.689 0.699- 23 2.00 19 2.29
33 0.995 0.206 0.556-
34 0.167 0.856 0.424-
35 0.738 0.704 0.718- 7 1.33
-----------------------------------------------------------------------------
| |
| 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)
0.951208320 0.667293440 0.968153300
0.002750430 0.049530120 0.099028980
0.354812880 0.504836570 0.546424860
0.968951440 0.817961860 0.157063500
0.311243390 0.009723210 0.468464550
0.684702690 0.638076870 0.425178910
0.883679650 0.668207050 0.731247200
0.291852420 0.699147790 0.294764650
0.716981870 0.095422750 0.611852290
0.750240760 0.836462890 0.761207660
0.922518290 0.096587000 0.461877390
0.701266520 0.197690210 0.154164820
0.164315540 0.677087760 0.972935970
0.897756880 0.652538060 0.830973070
0.249886460 0.989331240 0.532464160
0.144054520 0.432044590 0.578115950
0.939331830 0.551874160 0.420378770
0.628266560 0.933609600 0.183770140
0.345039280 0.678728610 0.902235450
0.769929280 0.392059920 0.234388200
0.455569160 0.729445460 0.354354960
0.086893460 0.590042210 0.237062690
0.446404720 0.763281300 0.713395510
0.062699880 0.260993070 0.891719760
0.583638970 0.274223990 0.246161610
0.881841450 0.402503310 0.015976450
0.588001970 0.208324930 0.130698190
0.764889610 0.603377360 0.214228500
0.443998160 0.080195030 0.193204330
0.763159860 0.628808460 0.837310720
0.660257310 0.128073810 0.801070450
0.270207150 0.688974940 0.698810990
0.994653480 0.206383600 0.556153880
0.166683700 0.856342220 0.424423340
0.738071760 0.704142220 0.718279750
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)
0.95120832 0.66729344 0.96815330
0.00275043 0.04953012 0.09902898
0.35481288 0.50483657 0.54642486
0.96895144 0.81796186 0.15706350
0.31124339 0.00972321 0.46846455
0.68470269 0.63807687 0.42517891
0.88367965 0.66820705 0.73124720
0.29185242 0.69914779 0.29476465
0.71698187 0.09542275 0.61185229
0.75024076 0.83646289 0.76120766
0.92251829 0.09658700 0.46187739
0.70126652 0.19769021 0.15416482
0.16431554 0.67708776 0.97293597
0.89775688 0.65253806 0.83097307
0.24988646 0.98933124 0.53246416
0.14405452 0.43204459 0.57811595
0.93933183 0.55187416 0.42037877
0.62826656 0.93360960 0.18377014
0.34503928 0.67872861 0.90223545
0.76992928 0.39205992 0.23438820
0.45556916 0.72944546 0.35435496
0.08689346 0.59004221 0.23706269
0.44640472 0.76328130 0.71339551
0.06269988 0.26099307 0.89171976
0.58363897 0.27422399 0.24616161
0.88184145 0.40250331 0.01597645
0.58800197 0.20832493 0.13069819
0.76488961 0.60337736 0.21422850
0.44399816 0.08019503 0.19320433
0.76315986 0.62880846 0.83731072
0.66025731 0.12807381 0.80107045
0.27020715 0.68897494 0.69881099
0.99465348 0.20638360 0.55615388
0.16668370 0.85634222 0.42442334
0.73807176 0.70414222 0.71827975
position of ions in cartesian coordinates (Angst):
7.28920448 13.12105764 10.49212903
0.02107682 0.97391570 1.07320280
2.71896658 9.92665196 5.92174828
7.42517178 16.08366585 1.70213799
2.38508922 0.19118845 5.07687213
5.24694518 12.54656930 4.60777439
6.77172553 13.13902204 7.92471603
2.23649428 13.74741291 3.19444115
5.49430377 1.87630708 6.63080235
5.74916997 16.44745345 8.24940533
7.06934991 1.89919984 5.00548536
5.37387547 3.88720237 1.67072424
1.25916641 13.31364433 10.54396007
6.87960075 12.83092113 9.00547121
1.91490493 19.45331911 5.77045254
1.10390419 8.49533598 6.26519286
7.19819375 10.85155680 4.55575403
4.81446948 18.35765893 1.99156479
2.64407051 13.34590853 9.77776015
5.90004507 7.70911341 2.54012586
3.49107203 14.34315902 3.84023683
0.66587327 11.60205898 2.56911001
3.42084401 15.00847653 7.73125262
0.48047545 5.13193283 9.66379889
4.47248379 5.39209374 2.66771737
6.75763922 7.91446283 0.17314094
4.50591790 4.09631393 1.41641027
5.86142557 11.86426937 2.32164995
3.40240230 1.57688289 2.09380556
5.84817032 12.36432363 9.07415397
5.05961779 2.51832813 8.68140874
2.07062441 13.54738314 7.57319639
7.62212908 4.05814137 6.02718420
1.27731386 16.83834271 4.59958609
5.65591770 13.84561889 7.78418440
--------------------------------------------------------------------------------------------------------
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 271183. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. 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 1053 (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) : 0.8210556E+03 (-0.3874719E+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 = -1018.66205867
-Hartree energ DENC = -2006.75824978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.40447418
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00160131
eigenvalues EBANDS = -204.37445193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 821.05555444 eV
energy without entropy = 821.05715575 energy(sigma->0) = 821.05608821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.6226369E+03 (-0.6004065E+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 = -1018.66205867
-Hartree energ DENC = -2006.75824978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.40447418
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00150927
eigenvalues EBANDS = -827.01140289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 198.41869551 eV
energy without entropy = 198.42020478 energy(sigma->0) = 198.41919860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) :-0.1164440E+03 (-0.1133534E+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 = -1018.66205867
-Hartree energ DENC = -2006.75824978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.40447418
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00633314
eigenvalues EBANDS = -943.46326115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.97467966 eV
energy without entropy = 81.96834652 energy(sigma->0) = 81.97256861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.7394779E+01 (-0.7267961E+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 = -1018.66205867
-Hartree energ DENC = -2006.75824978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.40447418
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01658247
eigenvalues EBANDS = -950.86828962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.57990052 eV
energy without entropy = 74.56331805 energy(sigma->0) = 74.57437303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.3583450E+00 (-0.3561032E+00)
number of electron 136.0000026 magnetization 0.0928345
augmentation part -9.0068777 magnetization 0.0826965
Broyden mixing:
rms(total) = 0.13099E+02 rms(broyden)= 0.13099E+02
rms(prec ) = 0.13445E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2006.75824978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -290.40447418
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01882111
eigenvalues EBANDS = -951.22887328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.22155550 eV
energy without entropy = 74.20273439 energy(sigma->0) = 74.21528180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.3056760E+02 (-0.5030928E+02)
number of electron 135.9999996 magnetization 0.0652086
augmentation part -8.8442481 magnetization 0.1625227
Broyden mixing:
rms(total) = 0.68670E+01 rms(broyden)= 0.68663E+01
rms(prec ) = 0.78874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
1.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2253.64235010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.63473088
PAW double counting = 23388.50653364 -22833.60110160
entropy T*S EENTRO = -0.00092958
eigenvalues EBANDS = -677.26399600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.78915451 eV
energy without entropy = 104.79008409 energy(sigma->0) = 104.78946437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.4945295E+02 (-0.6576440E+02)
number of electron 136.0000032 magnetization 0.0420870
augmentation part -8.0524991 magnetization 0.0987886
Broyden mixing:
rms(total) = 0.37781E+01 rms(broyden)= 0.37769E+01
rms(prec ) = 0.59034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
1.6963 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2066.60721305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.72611903
PAW double counting = 42957.49172406 -42403.06227643
entropy T*S EENTRO = 0.01160842
eigenvalues EBANDS = -910.19724740
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.33620560 eV
energy without entropy = 55.32459718 energy(sigma->0) = 55.33233612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) : 0.6106928E+02 (-0.1881212E+02)
number of electron 136.0000030 magnetization 0.0307828
augmentation part -7.7861696 magnetization 0.0907601
Broyden mixing:
rms(total) = 0.25879E+01 rms(broyden)= 0.25876E+01
rms(prec ) = 0.31478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9684
1.8512 0.5270 0.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2147.72225100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.74452409
PAW double counting = 60134.09451681 -59581.48540189
entropy T*S EENTRO = -0.02117348
eigenvalues EBANDS = -769.14141239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.40548298 eV
energy without entropy = 116.42665646 energy(sigma->0) = 116.41254081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1205211E+02 (-0.8252491E+01)
number of electron 136.0000028 magnetization 0.0271178
augmentation part -8.0984764 magnetization 0.0469126
Broyden mixing:
rms(total) = 0.15961E+01 rms(broyden)= 0.15959E+01
rms(prec ) = 0.21220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8901
1.8249 0.6670 0.6670 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2170.14795908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.48061904
PAW double counting = 65630.47125656 -65078.70528384
entropy T*S EENTRO = -0.01731571
eigenvalues EBANDS = -736.08821298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 128.45759492 eV
energy without entropy = 128.47491064 energy(sigma->0) = 128.46336683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) : 0.5575514E+01 (-0.3043547E+01)
number of electron 136.0000025 magnetization 0.0318356
augmentation part -8.2590451 magnetization -0.0684040
Broyden mixing:
rms(total) = 0.96329E+00 rms(broyden)= 0.96275E+00
rms(prec ) = 0.13495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
1.8596 0.6900 0.6900 0.4573 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2196.21392647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.29767867
PAW double counting = 65499.99092218 -64948.65188593
entropy T*S EENTRO = -0.00760576
eigenvalues EBANDS = -705.21244532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 134.03310906 eV
energy without entropy = 134.04071482 energy(sigma->0) = 134.03564431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.1299894E+01 (-0.1203954E+01)
number of electron 136.0000021 magnetization 0.0353641
augmentation part -8.4679561 magnetization -0.0274432
Broyden mixing:
rms(total) = 0.74154E+00 rms(broyden)= 0.74102E+00
rms(prec ) = 0.93717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
1.8707 0.7519 0.7519 0.5178 0.5178 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2200.04554176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.95918150
PAW double counting = 65851.81297802 -65300.60558851
entropy T*S EENTRO = -0.05329365
eigenvalues EBANDS = -700.24209861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.33300303 eV
energy without entropy = 135.38629667 energy(sigma->0) = 135.35076757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.3832561E+00 (-0.6693732E+00)
number of electron 136.0000024 magnetization 0.0436138
augmentation part -8.3282765 magnetization -0.0438703
Broyden mixing:
rms(total) = 0.74437E+00 rms(broyden)= 0.74402E+00
rms(prec ) = 0.98120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
1.8372 1.0414 1.0414 0.5888 0.5888 0.4193 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2198.90301539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.19015911
PAW double counting = 66433.73871197 -65882.54366725
entropy T*S EENTRO = 0.03556406
eigenvalues EBANDS = -701.61341637
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 134.94974694 eV
energy without entropy = 134.91418288 energy(sigma->0) = 134.93789225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.7689590E+00 (-0.1134471E+00)
number of electron 136.0000024 magnetization 0.0826991
augmentation part -8.3425650 magnetization -0.1287922
Broyden mixing:
rms(total) = 0.57026E+00 rms(broyden)= 0.57024E+00
rms(prec ) = 0.71128E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
1.7036 1.4727 1.4727 0.6509 0.6509 0.4499 0.4499 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2200.29267141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.09948624
PAW double counting = 66115.85671526 -65564.71535598
entropy T*S EENTRO = 0.00795519
eigenvalues EBANDS = -699.46417993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.71870591 eV
energy without entropy = 135.71075073 energy(sigma->0) = 135.71605419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.5460383E+00 (-0.2953466E+00)
number of electron 136.0000002 magnetization 0.0915895
augmentation part -9.0381355 magnetization -0.5282685
Broyden mixing:
rms(total) = 0.15739E+01 rms(broyden)= 0.15711E+01
rms(prec ) = 0.19563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7993
1.7846 1.4298 1.4298 0.6368 0.6368 0.4653 0.4653 0.2299 0.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -1018.66205867
-Hartree energ DENC = -2205.40351595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.67737023
PAW double counting = 65492.78964652 -64941.78343971
entropy T*S EENTRO = 0.02890792
eigenvalues EBANDS = -695.20728999
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.17266759 eV
energy without entropy = 135.14375967 energy(sigma->0) = 135.16303162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------