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 2025.12.25 23:34:38
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 = *NH near H-Si of BP (NUPDOWN\=default)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
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 = 0.005 0.001 4*0 2*0.001 19*0 0.106
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.32 0.75
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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 = 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: *NH near H-Si of BP (NUPDOWN=default)
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 0.454 0.596 0.448- 9 1.11 10 1.11 8 1.89 7 1.90
2 0.249 0.771 0.594- 14 1.10 13 1.10 12 1.10 7 1.89
3 0.169 0.628 0.333- 16 1.10 15 1.10 17 1.10 7 1.89
4 0.207 0.467 0.593- 19 1.10 20 1.10 18 1.10 7 1.89
5 0.424 0.347 0.259- 23 1.10 21 1.10 22 1.10 8 1.89
6 0.548 0.314 0.540- 26 1.10 24 1.10 25 1.10 8 1.89
7 0.270 0.613 0.491- 3 1.89 4 1.89 2 1.89 1 1.90
8 0.526 0.430 0.394- 11 1.50 5 1.89 6 1.89 1 1.89
9 0.475 0.670 0.368- 1 1.11
10 0.513 0.630 0.535- 1 1.11
11 0.663 0.457 0.336- 28 1.11 8 1.50
12 0.305 0.764 0.688- 2 1.10
13 0.144 0.789 0.619- 2 1.10
14 0.286 0.859 0.539- 2 1.10
15 0.062 0.640 0.355- 3 1.10
16 0.179 0.538 0.269- 3 1.10
17 0.201 0.715 0.274- 3 1.10
18 0.102 0.484 0.621- 4 1.10
19 0.265 0.454 0.685- 4 1.10
20 0.211 0.373 0.536- 4 1.10
21 0.324 0.319 0.295- 5 1.10
22 0.474 0.255 0.224- 5 1.10
23 0.411 0.413 0.172- 5 1.10
24 0.610 0.360 0.619- 6 1.10
25 0.598 0.221 0.508- 6 1.10
26 0.452 0.286 0.585- 6 1.10
27 0.794 0.417 0.185- 28 1.07
28 0.757 0.428 0.285- 27 1.07 11 1.11
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 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
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.453808660 0.596075220 0.447694710
0.249236440 0.770521410 0.593720710
0.168752420 0.627699490 0.332927730
0.206737850 0.467197910 0.592649840
0.423753620 0.346945360 0.259166110
0.548160040 0.313799720 0.540178450
0.270151030 0.613240750 0.491352220
0.526092380 0.430391710 0.393699700
0.474670570 0.669654080 0.367837520
0.513016550 0.629555420 0.534881040
0.662558470 0.456709490 0.336261790
0.305422080 0.763577380 0.688219490
0.143592500 0.788672080 0.618986720
0.286246600 0.858780550 0.539283450
0.061612700 0.640290070 0.355208220
0.179254940 0.538364640 0.269469980
0.200701190 0.714792820 0.273531000
0.101689850 0.483663190 0.621469370
0.264792780 0.453769850 0.685194840
0.210994470 0.372628950 0.536482080
0.323698680 0.318602540 0.295390470
0.473898210 0.255237210 0.224492080
0.410677810 0.412965740 0.172063170
0.610278170 0.359777170 0.618590630
0.597831460 0.220899640 0.508113720
0.451689090 0.286433020 0.585470210
0.793524410 0.417202030 0.185156660
0.756773360 0.428217140 0.285041730
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
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 44
number of dos NEDOS = 301 number of ions NIONS = 28
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 6 2 19 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = unknown system
POSCAR = *NH near H-Si of BP (NUPDOWN=default)
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. 16.31 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.229E-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 = 12.01 28.09 1.00 14.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 56.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.57E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 35.71 241.01
Fermi-wavevector in a.u.,A,eV,Ry = 0.626331 1.183595 5.337443 0.392291
Thomas-Fermi vector in A = 1.687547
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 16
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 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
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.45380866 0.59607522 0.44769471
0.24923644 0.77052141 0.59372071
0.16875242 0.62769949 0.33292773
0.20673785 0.46719791 0.59264984
0.42375362 0.34694536 0.25916611
0.54816004 0.31379972 0.54017845
0.27015103 0.61324075 0.49135222
0.52609238 0.43039171 0.39369970
0.47467057 0.66965408 0.36783752
0.51301655 0.62955542 0.53488104
0.66255847 0.45670949 0.33626179
0.30542208 0.76357738 0.68821949
0.14359250 0.78867208 0.61898672
0.28624660 0.85878055 0.53928345
0.06161270 0.64029007 0.35520822
0.17925494 0.53836464 0.26946998
0.20070119 0.71479282 0.27353100
0.10168985 0.48366319 0.62146937
0.26479278 0.45376985 0.68519484
0.21099447 0.37262895 0.53648208
0.32369868 0.31860254 0.29539047
0.47389821 0.25523721 0.22449208
0.41067781 0.41296574 0.17206317
0.61027817 0.35977717 0.61859063
0.59783146 0.22089964 0.50811372
0.45168909 0.28643302 0.58547021
0.79352441 0.41720203 0.18515666
0.75677336 0.42821714 0.28504173
position of ions in cartesian coordinates (Angst):
4.53808660 5.96075220 4.47694710
2.49236440 7.70521410 5.93720710
1.68752420 6.27699490 3.32927730
2.06737850 4.67197910 5.92649840
4.23753620 3.46945360 2.59166110
5.48160040 3.13799720 5.40178450
2.70151030 6.13240750 4.91352220
5.26092380 4.30391710 3.93699700
4.74670570 6.69654080 3.67837520
5.13016550 6.29555420 5.34881040
6.62558470 4.56709490 3.36261790
3.05422080 7.63577380 6.88219490
1.43592500 7.88672080 6.18986720
2.86246600 8.58780550 5.39283450
0.61612700 6.40290070 3.55208220
1.79254940 5.38364640 2.69469980
2.00701190 7.14792820 2.73531000
1.01689850 4.83663190 6.21469370
2.64792780 4.53769850 6.85194840
2.10994470 3.72628950 5.36482080
3.23698680 3.18602540 2.95390470
4.73898210 2.55237210 2.24492080
4.10677810 4.12965740 1.72063170
6.10278170 3.59777170 6.18590630
5.97831460 2.20899640 5.08113720
4.51689090 2.86433020 5.85470210
7.93524410 4.17202030 1.85156660
7.56773360 4.28217140 2.85041730
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 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 70 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 128154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2738. kBytes
fftplans : 9085. kBytes
grid : 34480. kBytes
one-center: 172. kBytes
wavefun : 51679. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 56.0000000 magnetization 0.1140000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2270
Maximum index for augmentation-charges 1030 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2961930E+03 (-0.1621194E+04)
number of electron 56.0000000 magnetization 0.1140000
augmentation part 56.0000000 magnetization 0.1140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2177.29602249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.60779366
PAW double counting = 1072.85759424 -1042.44706074
entropy T*S EENTRO = 0.00616424
eigenvalues EBANDS = -348.36748026
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.19299924 eV
energy without entropy = 296.18683500 energy(sigma->0) = 296.19094449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3781886E+03 (-0.3686252E+03)
number of electron 56.0000000 magnetization 0.1140000
augmentation part 56.0000000 magnetization 0.1140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2177.29602249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.60779366
PAW double counting = 1072.85759424 -1042.44706074
entropy T*S EENTRO = 0.00300022
eigenvalues EBANDS = -726.55290088
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.99558541 eV
energy without entropy = -81.99858562 energy(sigma->0) = -81.99658548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.7447636E+02 (-0.7408732E+02)
number of electron 56.0000000 magnetization 0.1140000
augmentation part 56.0000000 magnetization 0.1140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2177.29602249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.60779366
PAW double counting = 1072.85759424 -1042.44706074
entropy T*S EENTRO = 0.01085226
eigenvalues EBANDS = -801.03711322
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.47194570 eV
energy without entropy = -156.48279796 energy(sigma->0) = -156.47556312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3694227E+01 (-0.3686106E+01)
number of electron 56.0000000 magnetization 0.1140000
augmentation part 56.0000000 magnetization 0.1140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2177.29602249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.60779366
PAW double counting = 1072.85759424 -1042.44706074
entropy T*S EENTRO = 0.01244482
eigenvalues EBANDS = -804.73293293
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.16617285 eV
energy without entropy = -160.17861768 energy(sigma->0) = -160.17032113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.9763231E-01 (-0.9758023E-01)
number of electron 55.9999995 magnetization 0.0911702
augmentation part 1.1563910 magnetization 0.0373079
Broyden mixing:
rms(total) = 0.22783E+01 rms(broyden)= 0.22772E+01
rms(prec ) = 0.31785E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2177.29602249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.60779366
PAW double counting = 1072.85759424 -1042.44706074
entropy T*S EENTRO = 0.01245033
eigenvalues EBANDS = -804.83057075
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.26380516 eV
energy without entropy = -160.27625549 energy(sigma->0) = -160.26795527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.1724751E+02 (-0.5326492E+01)
number of electron 55.9999998 magnetization 0.0657126
augmentation part 0.7418877 magnetization 0.0310027
Broyden mixing:
rms(total) = 0.11369E+01 rms(broyden)= 0.11362E+01
rms(prec ) = 0.14222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
1.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2295.21971397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 129.93303717
PAW double counting = 2152.62161676 -2123.31217585
entropy T*S EENTRO = 0.01156399
eigenvalues EBANDS = -675.88263231
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.01629362 eV
energy without entropy = -143.02785761 energy(sigma->0) = -143.02014828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1850204E+01 (-0.8507098E+00)
number of electron 55.9999997 magnetization 0.0662642
augmentation part 0.7567043 magnetization 0.0041027
Broyden mixing:
rms(total) = 0.61993E+00 rms(broyden)= 0.61962E+00
rms(prec ) = 0.77206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
0.9390 1.4284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2340.80755622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.85636573
PAW double counting = 3189.97153758 -3160.88441444
entropy T*S EENTRO = 0.01287524
eigenvalues EBANDS = -631.14690798
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.16608949 eV
energy without entropy = -141.17896473 energy(sigma->0) = -141.17038123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6769390E+00 (-0.1030201E+00)
number of electron 55.9999997 magnetization 0.0489779
augmentation part 0.7193151 magnetization 0.0109046
Broyden mixing:
rms(total) = 0.31460E+00 rms(broyden)= 0.31456E+00
rms(prec ) = 0.40676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
2.3108 1.2770 0.7498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2367.58431475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.81024743
PAW double counting = 3762.40038793 -3733.38707596
entropy T*S EENTRO = 0.01100574
eigenvalues EBANDS = -605.57141143
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.48915045 eV
energy without entropy = -140.50015619 energy(sigma->0) = -140.49281903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2989290E+00 (-0.3961355E-01)
number of electron 55.9999997 magnetization 0.0526708
augmentation part 0.7220152 magnetization 0.0039461
Broyden mixing:
rms(total) = 0.73051E-01 rms(broyden)= 0.73009E-01
rms(prec ) = 0.13431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
2.2956 1.3044 0.7244 0.7244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2393.50476825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.61997493
PAW double counting = 4337.90908545 -4308.89128223
entropy T*S EENTRO = 0.01234602
eigenvalues EBANDS = -581.16758796
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.19022143 eV
energy without entropy = -140.20256746 energy(sigma->0) = -140.19433678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2303057E-02 (-0.3092957E-02)
number of electron 55.9999997 magnetization 0.0617753
augmentation part 0.7268369 magnetization 0.0101227
Broyden mixing:
rms(total) = 0.44760E-01 rms(broyden)= 0.44723E-01
rms(prec ) = 0.10107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
2.1843 1.4599 1.0048 0.8134 0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2396.37005502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.65297247
PAW double counting = 4301.05917300 -4272.02271063
entropy T*S EENTRO = 0.01221981
eigenvalues EBANDS = -578.35152860
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.18791838 eV
energy without entropy = -140.20013819 energy(sigma->0) = -140.19199165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.5665482E-02 (-0.3517931E-02)
number of electron 55.9999997 magnetization 0.0606129
augmentation part 0.7227040 magnetization 0.0149036
Broyden mixing:
rms(total) = 0.25752E-01 rms(broyden)= 0.25687E-01
rms(prec ) = 0.56961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
2.4189 2.4189 1.1761 0.7751 0.7751 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2404.68979659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.88557913
PAW double counting = 4262.53005717 -4233.46478014
entropy T*S EENTRO = 0.01180986
eigenvalues EBANDS = -570.28713292
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.18225289 eV
energy without entropy = -140.19406276 energy(sigma->0) = -140.18618952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3329153E-02 (-0.1080133E-02)
number of electron 55.9999997 magnetization 0.0587793
augmentation part 0.7221679 magnetization 0.0117518
Broyden mixing:
rms(total) = 0.21762E-01 rms(broyden)= 0.21695E-01
rms(prec ) = 0.38424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
2.5911 2.5911 1.0223 0.9626 0.8453 0.8453 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2408.76079020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.98986188
PAW double counting = 4244.32668424 -4215.24550709
entropy T*S EENTRO = 0.01195995
eigenvalues EBANDS = -566.33980142
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.18558205 eV
energy without entropy = -140.19754200 energy(sigma->0) = -140.18956870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.5462388E-02 (-0.6756125E-03)
number of electron 55.9999997 magnetization 0.0546098
augmentation part 0.7230449 magnetization 0.0101600
Broyden mixing:
rms(total) = 0.14889E-01 rms(broyden)= 0.14801E-01
rms(prec ) = 0.26928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3857
2.7016 2.7016 1.1970 1.1970 0.9949 0.8680 0.7830 0.6423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2410.36110794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.02064302
PAW double counting = 4240.16597282 -4211.08165825
entropy T*S EENTRO = 0.01178758
eigenvalues EBANDS = -564.77869225
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.19104444 eV
energy without entropy = -140.20283202 energy(sigma->0) = -140.19497363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.6814490E-02 (-0.1499263E-02)
number of electron 55.9999997 magnetization 0.0557560
augmentation part 0.7226965 magnetization 0.0089940
Broyden mixing:
rms(total) = 0.99219E-02 rms(broyden)= 0.96310E-02
rms(prec ) = 0.16044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
3.7202 2.5660 1.9457 1.1787 1.1787 0.9862 0.7699 0.7699 0.6269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2412.36297833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.05377942
PAW double counting = 4238.52036955 -4209.43735867
entropy T*S EENTRO = 0.01203778
eigenvalues EBANDS = -562.81571928
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.19785893 eV
energy without entropy = -140.20989670 energy(sigma->0) = -140.20187152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3417484E-02 (-0.6936280E-03)
number of electron 55.9999997 magnetization 0.0524456
augmentation part 0.7221677 magnetization 0.0142629
Broyden mixing:
rms(total) = 0.91254E-02 rms(broyden)= 0.88937E-02
rms(prec ) = 0.12712E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5279
4.1397 2.6621 1.6987 1.6987 1.1936 0.9118 0.9118 0.8391 0.6118 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.64172900
Ewald energy TEWEN = 1066.72642286
-Hartree energ DENC = -2413.06537516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.05575109
PAW double counting = 4238.72885261 -4209.64800273
entropy T*S EENTRO = 0.01137065
eigenvalues EBANDS = -562.11588346
atomic energy EATOM = 1590.46385873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.20127641 eV
energy without entropy = -140.21264706 energy(sigma->0) = -140.20506663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------