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 2026.01.31 19:57:42
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 = 2
MAGMOM = 0.106 2*0.02 0.008 0.053 0.06 0.011 0.003 0.004 3*0 0.001 3*0 0.001 0 0.001 2*0 -0.006 1.087
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.77 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 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 C 08Apr2002
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 N 08Apr2002
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
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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.432 0.524 0.587- 3 1.86
2 0.234 0.542 0.441- 15 0.59 5 0.83 13 1.25
3 0.532 0.665 0.533- 9 1.63 1 1.86 6 1.96 7 2.09
4 0.334 0.366 0.668- 12 1.14 10 1.30
5 0.271 0.469 0.447- 2 0.83 15 0.98 13 1.13 14 1.25
6 0.622 0.719 0.693- 16 1.06 18 1.14 17 1.14 3 1.96
7 0.696 0.611 0.443- 19 1.12 20 1.17 21 1.19 3 2.09
8 0.412 0.417 0.765-
9 0.533 0.804 0.448- 3 1.63
10 0.253 0.273 0.682- 4 1.30
11 0.391 0.233 0.735-
12 0.341 0.298 0.577- 4 1.14
13 0.180 0.438 0.404- 5 1.13 2 1.25
14 0.276 0.410 0.338- 5 1.25
15 0.242 0.536 0.383- 2 0.59 5 0.98
16 0.549 0.751 0.755- 6 1.06
17 0.686 0.808 0.707- 6 1.14
18 0.656 0.640 0.766- 6 1.14
19 0.676 0.573 0.340- 7 1.12
20 0.744 0.513 0.481- 7 1.17
21 0.776 0.687 0.416- 7 1.19
22 0.153 0.598 0.633-
23 0.249 0.765 0.611-
-----------------------------------------------------------------------------
| |
| 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 tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.1000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 11.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 1100.0000
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.431629970 0.524474440 0.587322790
0.234229880 0.541692560 0.441263740
0.531632910 0.664624570 0.533025160
0.333886820 0.366325980 0.667604480
0.270710690 0.469294310 0.447067930
0.622008280 0.718963200 0.693424320
0.695980950 0.610983550 0.443130860
0.412399260 0.416849990 0.764634460
0.533365370 0.803593400 0.448091130
0.253233920 0.272971190 0.681763520
0.391042670 0.232633910 0.735448100
0.340905780 0.297965230 0.577200280
0.180332220 0.438033440 0.403597790
0.276414230 0.409519920 0.337694270
0.241949940 0.536314910 0.383283900
0.549199280 0.751051780 0.754884460
0.685595890 0.808427090 0.707225620
0.656480920 0.639847840 0.766296560
0.675748550 0.573466320 0.339617420
0.743755050 0.513375520 0.481250180
0.775755270 0.686954960 0.415749910
0.153152490 0.597962680 0.633490380
0.248597450 0.765285080 0.610541030
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.045454545 0.050000000 0.050000000
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.045455 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.045455 0.050000 0.000000 1.000000
0.045455 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.045455 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 39
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 135000
max r-space proj IRMAX = 2352 max aug-charges IRDMAX= 4302
dimension x,y,z NGX = 54 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 108 NGYF= 100 NGZF= 100
support grid NGXF= 108 NGYF= 100 NGZF= 100
ions per type = 1 2 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 16.62, 16.62 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. 17.94 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -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= -0.277E-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 = 16.00 28.09 12.01 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.64E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.83 322.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.584253 1.104077 4.644363 0.341351
Thomas-Fermi vector in A = 1.629875
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 14
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 : 1100.00
direct lattice vectors reciprocal lattice vectors
11.000000000 0.000000000 0.000000000 0.090909091 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
11.000000000 10.000000000 10.000000000 0.090909091 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04545455 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04545455 0.05000000 0.00000000 0.125
0.04545455 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04545455 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.43162997 0.52447444 0.58732279
0.23422988 0.54169256 0.44126374
0.53163291 0.66462457 0.53302516
0.33388682 0.36632598 0.66760448
0.27071069 0.46929431 0.44706793
0.62200828 0.71896320 0.69342432
0.69598095 0.61098355 0.44313086
0.41239926 0.41684999 0.76463446
0.53336537 0.80359340 0.44809113
0.25323392 0.27297119 0.68176352
0.39104267 0.23263391 0.73544810
0.34090578 0.29796523 0.57720028
0.18033222 0.43803344 0.40359779
0.27641423 0.40951992 0.33769427
0.24194994 0.53631491 0.38328390
0.54919928 0.75105178 0.75488446
0.68559589 0.80842709 0.70722562
0.65648092 0.63984784 0.76629656
0.67574855 0.57346632 0.33961742
0.74375505 0.51337552 0.48125018
0.77575527 0.68695496 0.41574991
0.15315249 0.59796268 0.63349038
0.24859745 0.76528508 0.61054103
position of ions in cartesian coordinates (Angst):
4.74792967 5.24474440 5.87322790
2.57652868 5.41692560 4.41263740
5.84796201 6.64624570 5.33025160
3.67275502 3.66325980 6.67604480
2.97781759 4.69294310 4.47067930
6.84209108 7.18963200 6.93424320
7.65579045 6.10983550 4.43130860
4.53639186 4.16849990 7.64634460
5.86701907 8.03593400 4.48091130
2.78557312 2.72971190 6.81763520
4.30146937 2.32633910 7.35448100
3.74996358 2.97965230 5.77200280
1.98365442 4.38033440 4.03597790
3.04055653 4.09519920 3.37694270
2.66144934 5.36314910 3.83283900
6.04119208 7.51051780 7.54884460
7.54155479 8.08427090 7.07225620
7.22129012 6.39847840 7.66296560
7.43323405 5.73466320 3.39617420
8.18130555 5.13375520 4.81250180
8.53330797 6.86954960 4.15749910
1.68467739 5.97962680 6.33490380
2.73457195 7.65285080 6.10541030
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20031
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19940
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19980
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19980
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20012
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 20012
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 19992
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19992
maximum and minimum number of plane-waves per node : 20031 19940
maximum number of plane-waves: 20031
maximum index in each direction:
IXMAX= 17 IYMAX= 16 IZMAX= 16
IXMIN= -18 IYMIN= -16 IZMIN= -16
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 161365. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2266. kBytes
fftplans : 12866. kBytes
grid : 48960. kBytes
one-center: 141. kBytes
wavefun : 67132. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 33 NGZ = 33
(NGX =108 NGY =100 NGZ =100)
gives a total of 38115 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization 1.3690000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2255
Maximum index for augmentation-charges 1325 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.172
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1383
total energy-change (2. order) : 0.4070344E+03 (-0.1387973E+04)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2249.21871941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.24694011
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = 0.00116314
eigenvalues EBANDS = -308.96406119
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.03443871 eV
energy without entropy = 407.03327557 energy(sigma->0) = 407.03405100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.3356679E+03 (-0.3236949E+03)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2249.21871941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.24694011
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.01560495
eigenvalues EBANDS = -644.61522822
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.36650359 eV
energy without entropy = 71.38210854 energy(sigma->0) = 71.37170524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) :-0.9471524E+02 (-0.9282356E+02)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2249.21871941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.24694011
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.02057477
eigenvalues EBANDS = -739.32550261
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.34874061 eV
energy without entropy = -23.32816584 energy(sigma->0) = -23.34188236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1533
total energy-change (2. order) :-0.5798404E+01 (-0.5734281E+01)
number of electron 50.0000000 magnetization 1.3690000
augmentation part 50.0000000 magnetization 1.3690000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2249.21871941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.24694011
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.00083138
eigenvalues EBANDS = -745.14365004
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.14714466 eV
energy without entropy = -29.14631327 energy(sigma->0) = -29.14686753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1432660E+00 (-0.1431480E+00)
number of electron 49.9999941 magnetization 0.9153072
augmentation part 0.7317077 magnetization 0.7338310
Broyden mixing:
rms(total) = 0.34821E+02 rms(broyden)= 0.34820E+02
rms(prec ) = 0.35012E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2249.21871941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.24694011
PAW double counting = 1193.66451248 -1163.87096665
entropy T*S EENTRO = -0.00024917
eigenvalues EBANDS = -745.28749827
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.29041067 eV
energy without entropy = -29.29016150 energy(sigma->0) = -29.29032762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.3079802E+01 (-0.5093478E+02)
number of electron 49.9999952 magnetization 0.6207097
augmentation part 0.7983670 magnetization 0.6131083
Broyden mixing:
rms(total) = 0.75766E+01 rms(broyden)= 0.75738E+01
rms(prec ) = 0.82961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2389.03067797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.43997507
PAW double counting = 111213.42482180 -111186.08914831
entropy T*S EENTRO = 0.03423309
eigenvalues EBANDS = -606.16538287
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.21060896 eV
energy without entropy = -26.24484205 energy(sigma->0) = -26.22201999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2517827E+02 (-0.1574835E+02)
number of electron 49.9999950 magnetization 0.5084983
augmentation part 0.6014325 magnetization 0.4467212
Broyden mixing:
rms(total) = 0.31845E+01 rms(broyden)= 0.31819E+01
rms(prec ) = 0.38589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
0.8333 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2378.60042673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.64941619
PAW double counting = 80318.90823063 -80291.45500673
entropy T*S EENTRO = 0.03480858
eigenvalues EBANDS = -593.74492798
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.03233581 eV
energy without entropy = -1.06714439 energy(sigma->0) = -1.04393867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) : 0.3220227E+01 (-0.3337162E+01)
number of electron 49.9999954 magnetization 0.5116153
augmentation part 0.9203138 magnetization 0.4874351
Broyden mixing:
rms(total) = 0.34498E+01 rms(broyden)= 0.34490E+01
rms(prec ) = 0.38001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4405
0.8349 0.4718 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2393.53058444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.61782635
PAW double counting = 79510.71935956 -79483.52796206
entropy T*S EENTRO = 0.02178350
eigenvalues EBANDS = -575.28810178
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.18789137 eV
energy without entropy = 2.16610787 energy(sigma->0) = 2.18063020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.5965197E+00 (-0.4262750E+00)
number of electron 49.9999955 magnetization 0.5103738
augmentation part 0.9317189 magnetization 0.4880717
Broyden mixing:
rms(total) = 0.34599E+01 rms(broyden)= 0.34599E+01
rms(prec ) = 0.38443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4057
0.8416 0.5161 0.1747 0.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2393.00421439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.61135721
PAW double counting = 79664.63944118 -79637.44317693
entropy T*S EENTRO = 0.02040176
eigenvalues EBANDS = -576.40800739
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.59137167 eV
energy without entropy = 1.57096991 energy(sigma->0) = 1.58457109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1641
total energy-change (2. order) : 0.1291533E+00 (-0.2089753E-01)
number of electron 49.9999955 magnetization 0.5343226
augmentation part 0.9248554 magnetization 0.5265702
Broyden mixing:
rms(total) = 0.34518E+01 rms(broyden)= 0.34518E+01
rms(prec ) = 0.38186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5730
0.5916 0.5916 0.8246 0.6518 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2394.71357700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.72774338
PAW double counting = 79815.29912550 -79788.10622403
entropy T*S EENTRO = 0.02680019
eigenvalues EBANDS = -574.68891334
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.72052494 eV
energy without entropy = 1.69372475 energy(sigma->0) = 1.71159154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1527
total energy-change (2. order) : 0.3053964E-01 (-0.4744995E+00)
number of electron 49.9999957 magnetization 0.4548294
augmentation part 0.9145773 magnetization 0.4246870
Broyden mixing:
rms(total) = 0.34113E+01 rms(broyden)= 0.34112E+01
rms(prec ) = 0.38565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8308
1.2832 1.2832 0.8289 0.6818 0.6818 0.2258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2388.52684834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.35685575
PAW double counting = 77240.42885812 -77213.32796947
entropy T*S EENTRO = 0.01777885
eigenvalues EBANDS = -580.37318056
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.75106458 eV
energy without entropy = 1.73328573 energy(sigma->0) = 1.74513830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1551
total energy-change (2. order) :-0.4359203E+02 (-0.3183709E+02)
number of electron 49.9999982 magnetization 0.4065167
augmentation part 0.2847614 magnetization 0.8028895
Broyden mixing:
rms(total) = 0.12540E+02 rms(broyden)= 0.12539E+02
rms(prec ) = 0.13368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
1.2815 1.2815 0.9276 0.6363 0.6363 0.2289 0.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2386.47760204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.31449732
PAW double counting = 65331.89613555 -65300.79434292
entropy T*S EENTRO = -0.01267974
eigenvalues EBANDS = -638.94254622
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.84096782 eV
energy without entropy = -41.82828808 energy(sigma->0) = -41.83674124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1671
total energy-change (2. order) :-0.9483892E+02 (-0.3355927E+02)
number of electron 50.0000048 magnetization 0.3716817
augmentation part 0.1211310 magnetization 3.8048867
Broyden mixing:
rms(total) = 0.76845E+02 rms(broyden)= 0.76841E+02
rms(prec ) = 0.77003E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
1.2793 1.2793 1.0702 0.6217 0.4141 0.4141 0.2168 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2384.87551430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.89416476
PAW double counting = 67857.94907038 -67821.65504254
entropy T*S EENTRO = 0.00632086
eigenvalues EBANDS = -741.17445238
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.67988298 eV
energy without entropy = -136.68620384 energy(sigma->0) = -136.68198993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.6333101E+02 (-0.1974890E+03)
number of electron 49.9999977 magnetization 0.4653386
augmentation part 0.4163005 magnetization 0.3220788
Broyden mixing:
rms(total) = 0.18125E+03 rms(broyden)= 0.18125E+03
rms(prec ) = 0.18134E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5889
1.2778 1.2778 1.0690 0.5900 0.4284 0.4284 0.2167 0.0084 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = 1136.42526360
-Hartree energ DENC = -2384.17925146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.57335366
PAW double counting = 69952.19181499 -69911.97590218
entropy T*S EENTRO = -0.02493418
eigenvalues EBANDS = -814.77154497
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.01089391 eV
energy without entropy = -199.98595973 energy(sigma->0) = -200.00258251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------