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 2024.09.01 12:35:46
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 0.932 0.239 0.215- 3 2.54 25 2.63
2 0.967 0.933 0.452- 5 1.28 4 1.85 20 2.31
3 0.216 0.178 0.166- 16 1.62 25 1.85 30 2.18 8 2.31 1 2.54
4 0.146 0.942 0.339- 2 1.85 5 2.24 27 2.39
5 0.911 0.882 0.391- 35 1.18 2 1.28 20 1.61 4 2.24
6 0.919 0.107 0.282- 16 2.03
7 0.302 0.041 0.197- 8 0.61 21 1.19 22 1.29 23 1.40 16 1.62 24 2.25 32 2.39
8 0.310 0.070 0.216- 7 0.61 22 1.00 16 1.26 23 1.35 21 1.60 32 2.12 24 2.18 3 2.31
19 2.39
9 0.877 0.049 0.995- 14 1.71
10 0.878 0.922 0.901- 28 1.70 12 2.43
11 0.421 0.996 0.521- 27 0.74
12 0.190 0.913 0.861- 29 1.47 26 1.60 10 2.43
13 0.857 0.030 0.666- 31 1.59 15 2.24
14 0.936 0.129 0.950- 9 1.71
15 0.144 0.048 0.644- 13 2.24 27 2.53
16 0.170 0.104 0.222- 8 1.26 3 1.62 7 1.62 6 2.03 22 2.05 23 2.58
17 0.373 0.339 0.866-
18 0.420 0.802 0.427-
19 0.543 0.149 0.241- 32 1.30 24 1.87 22 1.98 23 2.00 8 2.39
20 0.735 0.907 0.324- 35 0.98 5 1.61 2 2.31
21 0.423 0.009 0.162- 23 1.16 7 1.19 8 1.60 24 1.68 22 1.70 32 2.24
22 0.406 0.066 0.278- 23 0.85 8 1.00 7 1.29 24 1.66 21 1.70 19 1.98 32 2.03 16 2.05
23 0.478 0.051 0.226- 22 0.85 24 0.93 21 1.16 8 1.35 7 1.40 32 1.60 19 2.00 16 2.58
24 0.592 0.058 0.202- 23 0.93 32 1.31 22 1.66 21 1.68 19 1.87 8 2.18 7 2.25
25 0.249 0.230 0.306- 3 1.85 1 2.63
26 0.365 0.954 0.832- 29 0.57 12 1.60 28 2.56
27 0.338 0.982 0.497- 11 0.74 4 2.39 15 2.53
28 0.689 0.924 0.819- 10 1.70 29 2.48 26 2.56
29 0.374 0.934 0.868- 26 0.57 12 1.47 28 2.48
30 0.367 0.204 0.003- 3 2.18
31 0.662 0.054 0.690- 13 1.59
32 0.541 0.112 0.141- 19 1.30 24 1.31 23 1.60 22 2.03 8 2.12 21 2.24 7 2.39
33 0.941 0.634 0.175-
34 0.661 0.523 0.070-
35 0.758 0.884 0.403- 20 0.98 5 1.18
-----------------------------------------------------------------------------
| |
| 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)
0.931610580 0.238866410 0.215006850
0.966951890 0.932848590 0.452187380
0.215768170 0.177760450 0.166160180
0.146309320 0.942279310 0.338822950
0.910600810 0.881743280 0.391324310
0.919192950 0.106656740 0.281690320
0.301834250 0.040582860 0.196511040
0.309642450 0.069714640 0.216039840
0.877449480 0.049394440 0.995220550
0.878392620 0.921943990 0.900830450
0.421053700 0.995807890 0.521132920
0.189804110 0.913310430 0.860662040
0.857433740 0.029725000 0.665558220
0.936163330 0.129270690 0.950101230
0.144453300 0.048326080 0.643805660
0.169854220 0.103646600 0.221585720
0.373389690 0.338923520 0.866209430
0.419607160 0.802050770 0.427398680
0.543488670 0.148773840 0.241338040
0.735118350 0.907387000 0.324078890
0.423243290 0.008563150 0.161588270
0.405674800 0.066142280 0.278386080
0.477696950 0.050693300 0.226153840
0.592426420 0.058232130 0.201976410
0.248756020 0.230449230 0.305817710
0.364740910 0.954399000 0.831730480
0.338157100 0.982491250 0.496640480
0.688811660 0.924391820 0.819403730
0.373832220 0.934049010 0.868257270
0.367372210 0.204460840 0.003267960
0.662066620 0.054175550 0.689621620
0.541382980 0.112339960 0.141484460
0.940528750 0.634483670 0.175475390
0.661125910 0.523030050 0.069972050
0.757684010 0.884179670 0.402850080
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= 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 0.250
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)
0.93161058 0.23886641 0.21500685
0.96695189 0.93284859 0.45218738
0.21576817 0.17776045 0.16616018
0.14630932 0.94227931 0.33882295
0.91060081 0.88174328 0.39132431
0.91919295 0.10665674 0.28169032
0.30183425 0.04058286 0.19651104
0.30964245 0.06971464 0.21603984
0.87744948 0.04939444 0.99522055
0.87839262 0.92194399 0.90083045
0.42105370 0.99580789 0.52113292
0.18980411 0.91331043 0.86066204
0.85743374 0.02972500 0.66555822
0.93616333 0.12927069 0.95010123
0.14445330 0.04832608 0.64380566
0.16985422 0.10364660 0.22158572
0.37338969 0.33892352 0.86620943
0.41960716 0.80205077 0.42739868
0.54348867 0.14877384 0.24133804
0.73511835 0.90738700 0.32407889
0.42324329 0.00856315 0.16158827
0.40567480 0.06614228 0.27838608
0.47769695 0.05069330 0.22615384
0.59242642 0.05823213 0.20197641
0.24875602 0.23044923 0.30581771
0.36474091 0.95439900 0.83173048
0.33815710 0.98249125 0.49664048
0.68881166 0.92439182 0.81940373
0.37383222 0.93404901 0.86825727
0.36737221 0.20446084 0.00326796
0.66206662 0.05417555 0.68962162
0.54138298 0.11233996 0.14148446
0.94052875 0.63448367 0.17547539
0.66112591 0.52303005 0.06997205
0.75768401 0.88417967 0.40285008
position of ions in cartesian coordinates (Angst):
7.13902504 4.69685411 2.33008514
7.40984903 18.34269511 4.90047221
1.65345306 3.49532150 1.80072107
1.12118295 18.52813230 3.67191240
6.97802507 17.33780629 4.24088329
7.04386750 2.09720214 3.05275124
2.31298604 0.79798483 2.12964123
2.37282106 1.37080594 2.34127992
6.72398311 0.97124781 10.78546386
6.73121049 18.12827687 9.76253380
3.22657661 19.58067012 5.64765295
1.45448788 17.95851432 9.32721830
6.57060049 0.58448565 7.21282748
7.17391321 2.54186250 10.29649406
1.10696008 0.95024054 6.97708933
1.30160987 2.03801346 2.40138206
2.86132253 6.66428707 9.38733681
3.21549163 15.77080450 4.63183062
4.16480803 2.92535489 2.61544309
5.63328543 17.84204132 3.51212719
3.24335566 0.16837807 1.75117409
3.10872656 1.30056227 3.01694233
3.66063950 0.99678743 2.45088796
4.53982290 1.14502420 2.18887087
1.90624226 4.53134625 3.31422604
2.79504607 18.76644298 9.01367946
2.59133167 19.31882370 5.38222201
5.27843263 18.17640880 8.88009127
2.86471369 18.36629909 9.40952978
2.81520998 4.02033394 0.03541573
5.07348272 1.06525926 7.47360880
4.14867191 2.20895187 1.53330388
7.20736586 12.47591585 1.90167243
5.06627396 10.28439218 0.75830530
5.80620834 17.38571327 4.36579106
--------------------------------------------------------------------------------------------------------
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 186670. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. 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 1353
Maximum index for augmentation-charges 1050 (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 : 1536
total energy-change (2. order) : 0.1976879E+04 (-0.4223058E+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 = 9665.32087387
-Hartree energ DENC = -11303.97291611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.87691439
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00940916
eigenvalues EBANDS = -458.83917418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1976.87885032 eV
energy without entropy = 1976.88825948 energy(sigma->0) = 1976.88198671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1057988E+04 (-0.1020787E+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 = 9665.32087387
-Hartree energ DENC = -11303.97291611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.87691439
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00325521
eigenvalues EBANDS = -1516.83305114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.89112732 eV
energy without entropy = 918.89438252 energy(sigma->0) = 918.89221239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.2967839E+03 (-0.2875814E+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 = 9665.32087387
-Hartree energ DENC = -11303.97291611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.87691439
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00091566
eigenvalues EBANDS = -1813.61929578
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.10722222 eV
energy without entropy = 622.10813788 energy(sigma->0) = 622.10752744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.3913088E+02 (-0.3691535E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -11303.97291611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.87691439
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.07479359
eigenvalues EBANDS = -1852.82588439
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 582.97634287 eV
energy without entropy = 582.90154927 energy(sigma->0) = 582.95141167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.3615645E+01 (-0.3458313E+01)
number of electron 136.0000042 magnetization 0.0921326
augmentation part -10.7426753 magnetization 0.0849634
Broyden mixing:
rms(total) = 0.22858E+03 rms(broyden)= 0.22857E+03
rms(prec ) = 0.22868E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -11303.97291611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.87691439
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.09002310
eigenvalues EBANDS = -1856.45675935
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 579.36069741 eV
energy without entropy = 579.27067431 energy(sigma->0) = 579.33068971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.1558875E+03 (-0.4310487E+03)
number of electron 135.9999974 magnetization 0.1186897
augmentation part -8.3829393 magnetization -0.2132534
Broyden mixing:
rms(total) = 0.72051E+02 rms(broyden)= 0.72051E+02
rms(prec ) = 0.72275E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7946
0.7946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -12255.09773477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.25010890
PAW double counting = 5367387.21928203 -5366841.91611126
entropy T*S EENTRO = 0.00179571
eigenvalues EBANDS = -753.11753997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.24824439 eV
energy without entropy = 735.24644869 energy(sigma->0) = 735.24764583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1132971E+03 (-0.1083590E+03)
number of electron 136.0000044 magnetization 0.1146310
augmentation part -8.1724392 magnetization 0.0188657
Broyden mixing:
rms(total) = 0.17790E+02 rms(broyden)= 0.17790E+02
rms(prec ) = 0.17981E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
0.9242 0.7838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -11863.75821485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.53263068
PAW double counting = 3652486.44685462 -3651940.09003126
entropy T*S EENTRO = -0.01989148
eigenvalues EBANDS = -1026.90937421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 848.54537369 eV
energy without entropy = 848.56526517 energy(sigma->0) = 848.55200419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2177497E+02 (-0.4125376E+02)
number of electron 135.9999985 magnetization 0.1220558
augmentation part -9.9690909 magnetization -0.2769699
Broyden mixing:
rms(total) = 0.28393E+02 rms(broyden)= 0.28393E+02
rms(prec ) = 0.28524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
0.9696 0.7303 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -11857.01901481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.49078569
PAW double counting = 3558556.56062799 -3558014.70060668
entropy T*S EENTRO = 0.00859367
eigenvalues EBANDS = -1015.44713292
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 870.32034313 eV
energy without entropy = 870.31174946 energy(sigma->0) = 870.31747857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.5887143E+01 (-0.1529965E+02)
number of electron 136.0000038 magnetization 0.1301050
augmentation part -8.6910197 magnetization -0.0686531
Broyden mixing:
rms(total) = 0.27821E+02 rms(broyden)= 0.27821E+02
rms(prec ) = 0.27863E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5799
0.4393 0.8795 0.6036 0.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -11877.25865870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.14687094
PAW double counting = 3634247.40224458 -3633705.83733179
entropy T*S EENTRO = 0.04695011
eigenvalues EBANDS = -1000.18179421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 864.43320061 eV
energy without entropy = 864.38625050 energy(sigma->0) = 864.41755057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3924843E+02 (-0.7983356E+01)
number of electron 136.0000049 magnetization 0.0173245
augmentation part -8.3098162 magnetization -0.2515909
Broyden mixing:
rms(total) = 0.33003E+02 rms(broyden)= 0.33002E+02
rms(prec ) = 0.33068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
1.3559 1.3559 0.7457 0.5080 0.5080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -11862.10370991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.91725503
PAW double counting = 3554321.79435310 -3553778.55194774
entropy T*S EENTRO = 0.00186713
eigenvalues EBANDS = -1051.44720090
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 825.18476822 eV
energy without entropy = 825.18290109 energy(sigma->0) = 825.18414584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3026591E+03 (-0.2346188E+03)
number of electron 135.9999994 magnetization 0.0116139
augmentation part -9.6583987 magnetization -0.5685439
Broyden mixing:
rms(total) = 0.17739E+02 rms(broyden)= 0.17739E+02
rms(prec ) = 0.18255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
1.6509 1.6509 0.7805 0.7805 0.4097 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -12151.02196091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.77728757
PAW double counting = 4025430.34163123 -4024893.05485465
entropy T*S EENTRO = -0.02517498
eigenvalues EBANDS = -1084.34539642
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 522.52561826 eV
energy without entropy = 522.55079323 energy(sigma->0) = 522.53400992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1049737E+03 (-0.7731440E+01)
number of electron 135.9999993 magnetization 0.0960442
augmentation part -9.7824571 magnetization -1.0296111
Broyden mixing:
rms(total) = 0.20291E+02 rms(broyden)= 0.20291E+02
rms(prec ) = 0.20848E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9488
1.8103 1.8103 0.8184 0.8184 0.4550 0.4550 0.4743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -12109.99432890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.09223247
PAW double counting = 4393610.45409830 -4393076.82827961
entropy T*S EENTRO = 0.00924567
eigenvalues EBANDS = -1232.40522704
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.55193752 eV
energy without entropy = 417.54269184 energy(sigma->0) = 417.54885562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5204331E+02 (-0.4284488E+01)
number of electron 135.9999994 magnetization 0.0863281
augmentation part -9.6941691 magnetization -0.0843536
Broyden mixing:
rms(total) = 0.21871E+02 rms(broyden)= 0.21871E+02
rms(prec ) = 0.22329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
1.9111 1.9111 0.7429 0.7429 0.6008 0.6008 0.4368 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9665.32087387
-Hartree energ DENC = -12119.03516105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.05129474
PAW double counting = 4505983.13549119 -4505450.47235619
entropy T*S EENTRO = -0.06030448
eigenvalues EBANDS = -1168.32978935
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.59524694 eV
energy without entropy = 469.65555142 energy(sigma->0) = 469.61534843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------