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 2024.10.19 20:28:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
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 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 = 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
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 = 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 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!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.620 0.642 0.459- 3 1.65 4 1.66 2 1.67
2 0.636 0.660 0.294- 17 1.43 1 1.67
3 0.707 0.767 0.522- 18 1.43 1 1.65
4 0.463 0.652 0.511- 19 1.45 1 1.66
5 0.565 0.271 0.448- 20 1.02
6 0.578 0.629 0.100- 17 1.10
7 0.448 0.601 0.221- 17 1.11
8 0.581 0.481 0.201- 17 1.10
9 0.803 0.944 0.488- 18 1.10
10 0.822 0.825 0.357- 18 1.10
11 0.911 0.802 0.510- 18 1.10
12 0.431 0.835 0.613- 19 1.11
13 0.287 0.758 0.538- 19 1.10
14 0.407 0.842 0.434- 19 1.11
15 0.444 0.359 0.520- 20 1.04
16 0.543 0.263 0.606- 20 1.03
17 0.556 0.589 0.200- 6 1.10 8 1.10 7 1.11 2 1.43
18 0.817 0.837 0.466- 10 1.10 11 1.10 9 1.10 3 1.43
19 0.394 0.779 0.525- 13 1.10 12 1.11 14 1.11 4 1.45
20 0.490 0.266 0.517- 5 1.02 16 1.03 15 1.04
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 .
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)
0.619815050 0.641828070 0.459186680
0.635961770 0.660376040 0.293939350
0.706674730 0.766846500 0.522404650
0.462839970 0.652334840 0.511259880
0.565149910 0.270902930 0.447887760
0.578183350 0.628871680 0.099753950
0.447949390 0.600541540 0.220786360
0.580982340 0.480971180 0.200600560
0.803371160 0.943765130 0.488043460
0.821924830 0.825108650 0.356660660
0.910951910 0.801666230 0.510209230
0.431472740 0.835052570 0.612606170
0.286777000 0.757579920 0.538284500
0.407227760 0.842448010 0.434022960
0.443552450 0.358719240 0.519545620
0.542543070 0.262992790 0.606030440
0.555829280 0.588518820 0.199726760
0.816961280 0.836961910 0.465595190
0.394204000 0.779257270 0.524536280
0.489927290 0.265905690 0.517018220
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
----------------------------------------------------------------------------------------
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= 36
number of dos NEDOS = 301 number of ions NIONS = 20
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 = 1 3 12 3 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 = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 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
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= -0.229E-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 = 28.09 16.00 1.00 12.01 14.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 51.0000 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 = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.00 337.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.607107 1.147265 5.014812 0.368578
Thomas-Fermi vector in A = 1.661446
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
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)
0.61981505 0.64182807 0.45918668
0.63596177 0.66037604 0.29393935
0.70667473 0.76684650 0.52240465
0.46283997 0.65233484 0.51125988
0.56514991 0.27090293 0.44788776
0.57818335 0.62887168 0.09975395
0.44794939 0.60054154 0.22078636
0.58098234 0.48097118 0.20060056
0.80337116 0.94376513 0.48804346
0.82192483 0.82510865 0.35666066
0.91095191 0.80166623 0.51020923
0.43147274 0.83505257 0.61260617
0.28677700 0.75757992 0.53828450
0.40722776 0.84244801 0.43402296
0.44355245 0.35871924 0.51954562
0.54254307 0.26299279 0.60603044
0.55582928 0.58851882 0.19972676
0.81696128 0.83696191 0.46559519
0.39420400 0.77925727 0.52453628
0.48992729 0.26590569 0.51701822
position of ions in cartesian coordinates (Angst):
6.19815050 6.41828070 4.59186680
6.35961770 6.60376040 2.93939350
7.06674730 7.66846500 5.22404650
4.62839970 6.52334840 5.11259880
5.65149910 2.70902930 4.47887760
5.78183350 6.28871680 0.99753950
4.47949390 6.00541540 2.20786360
5.80982340 4.80971180 2.00600560
8.03371160 9.43765130 4.88043460
8.21924830 8.25108650 3.56660660
9.10951910 8.01666230 5.10209230
4.31472740 8.35052570 6.12606170
2.86777000 7.57579920 5.38284500
4.07227760 8.42448010 4.34022960
4.43552450 3.58719240 5.19545620
5.42543070 2.62992790 6.06030440
5.55829280 5.88518820 1.99726760
8.16961280 8.36961910 4.65595190
3.94204000 7.79257270 5.24536280
4.89927290 2.65905690 5.17018220
--------------------------------------------------------------------------------------------------------
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 105034. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2084. kBytes
fftplans : 12087. kBytes
grid : 32675. kBytes
one-center: 61. kBytes
wavefun : 28127. 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 51.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2276
Maximum index for augmentation-charges 1335 (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 : 657
total energy-change (2. order) : 0.3759915E+03 (-0.1496358E+04)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -2974.12147971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.27586799
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = 0.00494102
eigenvalues EBANDS = -322.20766461
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.99146096 eV
energy without entropy = 375.98651993 energy(sigma->0) = 375.98981395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.3924783E+03 (-0.3801170E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -2974.12147971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.27586799
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.00837650
eigenvalues EBANDS = -714.67261151
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.48680347 eV
energy without entropy = -16.47842697 energy(sigma->0) = -16.48401130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9644481E+02 (-0.9603116E+02)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -2974.12147971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.27586799
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05522146
eigenvalues EBANDS = -811.07057915
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.93161607 eV
energy without entropy = -112.87639461 energy(sigma->0) = -112.91320892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 729
total energy-change (2. order) :-0.4311483E+01 (-0.4300449E+01)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -2974.12147971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.27586799
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05638764
eigenvalues EBANDS = -815.38089582
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.24309892 eV
energy without entropy = -117.18671127 energy(sigma->0) = -117.22430304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 846
total energy-change (2. order) :-0.1176710E+00 (-0.1176238E+00)
number of electron 51.0000009 magnetization
augmentation part 2.9899463 magnetization
Broyden mixing:
rms(total) = 0.20106E+01 rms(broyden)= 0.20086E+01
rms(prec ) = 0.26195E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -2974.12147971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.27586799
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05641648
eigenvalues EBANDS = -815.49853799
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.36076992 eV
energy without entropy = -117.30435345 energy(sigma->0) = -117.34196443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 702
total energy-change (2. order) : 0.1009715E+02 (-0.3057537E+01)
number of electron 51.0000012 magnetization
augmentation part 2.5287781 magnetization
Broyden mixing:
rms(total) = 0.98311E+00 rms(broyden)= 0.98276E+00
rms(prec ) = 0.11629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3087.91982149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.72326337
PAW double counting = 2587.57245825 -2579.70415938
entropy T*S EENTRO = -0.05640354
eigenvalues EBANDS = -696.72721438
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.26361581 eV
energy without entropy = -107.20721227 energy(sigma->0) = -107.24481463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 774
total energy-change (2. order) : 0.1219786E+01 (-0.2349695E+00)
number of electron 51.0000013 magnetization
augmentation part 2.4870715 magnetization
Broyden mixing:
rms(total) = 0.49592E+00 rms(broyden)= 0.49586E+00
rms(prec ) = 0.59319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
1.1555 1.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3126.58433633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.11712492
PAW double counting = 3467.05921115 -3459.31193404
entropy T*S EENTRO = -0.05639784
eigenvalues EBANDS = -659.11575926
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.04383004 eV
energy without entropy = -105.98743221 energy(sigma->0) = -106.02503076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4386777E+00 (-0.8252295E-01)
number of electron 51.0000011 magnetization
augmentation part 2.5123603 magnetization
Broyden mixing:
rms(total) = 0.10493E+00 rms(broyden)= 0.10489E+00
rms(prec ) = 0.16744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
2.2643 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3153.17753808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.88631354
PAW double counting = 4179.48835994 -4171.77819272
entropy T*S EENTRO = -0.05639095
eigenvalues EBANDS = -633.81596540
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.60515230 eV
energy without entropy = -105.54876135 energy(sigma->0) = -105.58635532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) : 0.4934223E-01 (-0.1082598E-01)
number of electron 51.0000011 magnetization
augmentation part 2.4924141 magnetization
Broyden mixing:
rms(total) = 0.48230E-01 rms(broyden)= 0.48203E-01
rms(prec ) = 0.95002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
2.1723 1.8500 1.0097 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3164.31585723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.44657484
PAW double counting = 4297.62146135 -4289.95449755
entropy T*S EENTRO = -0.05638938
eigenvalues EBANDS = -623.14536346
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.55581007 eV
energy without entropy = -105.49942068 energy(sigma->0) = -105.53701361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) : 0.6818306E-02 (-0.4085463E-02)
number of electron 51.0000011 magnetization
augmentation part 2.4879056 magnetization
Broyden mixing:
rms(total) = 0.31655E-01 rms(broyden)= 0.31641E-01
rms(prec ) = 0.65609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
2.1684 1.6138 0.9999 1.1225 1.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3169.40300068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.59560714
PAW double counting = 4295.22299205 -4287.53648796
entropy T*S EENTRO = -0.05638846
eigenvalues EBANDS = -618.21997521
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.54899176 eV
energy without entropy = -105.49260330 energy(sigma->0) = -105.53019561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2358714E-03 (-0.1301680E-02)
number of electron 51.0000011 magnetization
augmentation part 2.4939446 magnetization
Broyden mixing:
rms(total) = 0.15884E-01 rms(broyden)= 0.15877E-01
rms(prec ) = 0.47702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5211
2.3971 2.3971 1.2467 1.1204 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3171.31977854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.60889078
PAW double counting = 4281.26341110 -4273.56290748
entropy T*S EENTRO = -0.05638781
eigenvalues EBANDS = -616.33071704
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.54922763 eV
energy without entropy = -105.49283982 energy(sigma->0) = -105.53043170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2250962E-02 (-0.8009353E-03)
number of electron 51.0000011 magnetization
augmentation part 2.4941507 magnetization
Broyden mixing:
rms(total) = 0.14360E-01 rms(broyden)= 0.14356E-01
rms(prec ) = 0.28027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
3.0377 2.4360 1.2318 0.9924 0.9924 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3177.13252888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.73548611
PAW double counting = 4266.54470104 -4258.83606908
entropy T*S EENTRO = -0.05638671
eigenvalues EBANDS = -610.65494243
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.55147859 eV
energy without entropy = -105.49509188 energy(sigma->0) = -105.53268302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.3058330E-02 (-0.4846684E-03)
number of electron 51.0000011 magnetization
augmentation part 2.4895003 magnetization
Broyden mixing:
rms(total) = 0.78957E-02 rms(broyden)= 0.78859E-02
rms(prec ) = 0.16979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
3.5814 2.4211 1.6135 1.0682 1.0682 1.2885 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3179.39005394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.77449792
PAW double counting = 4259.64650845 -4251.94174205
entropy T*S EENTRO = -0.05638683
eigenvalues EBANDS = -608.43562183
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.55453692 eV
energy without entropy = -105.49815009 energy(sigma->0) = -105.53574131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.4961046E-02 (-0.1042332E-03)
number of electron 51.0000011 magnetization
augmentation part 2.4908424 magnetization
Broyden mixing:
rms(total) = 0.37984E-02 rms(broyden)= 0.37972E-02
rms(prec ) = 0.93346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
4.7779 2.5759 2.3532 1.0311 1.0311 1.2875 1.1092 0.9405 0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3180.17557255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.76133178
PAW double counting = 4260.48302875 -4252.77270863
entropy T*S EENTRO = -0.05638713
eigenvalues EBANDS = -607.64745155
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.55949797 eV
energy without entropy = -105.50311084 energy(sigma->0) = -105.54070226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.3897016E-02 (-0.3911338E-04)
number of electron 51.0000011 magnetization
augmentation part 2.4906687 magnetization
Broyden mixing:
rms(total) = 0.22931E-02 rms(broyden)= 0.22928E-02
rms(prec ) = 0.49900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
6.0122 2.8433 2.2344 1.7901 1.0585 1.0585 1.1449 1.1449 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3180.88564815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.76393842
PAW double counting = 4264.11390665 -4256.40470816
entropy T*S EENTRO = -0.05638710
eigenvalues EBANDS = -606.94275802
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.56339499 eV
energy without entropy = -105.50700789 energy(sigma->0) = -105.54459929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 675
total energy-change (2. order) :-0.2817928E-02 (-0.2935510E-04)
number of electron 51.0000011 magnetization
augmentation part 2.4905135 magnetization
Broyden mixing:
rms(total) = 0.14347E-02 rms(broyden)= 0.14342E-02
rms(prec ) = 0.25952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9984
6.7826 3.2369 2.3686 2.2528 1.0385 1.0385 1.1683 1.1683 1.0812 0.9233
0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3180.94985933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.75670849
PAW double counting = 4264.15330592 -4256.44505390
entropy T*S EENTRO = -0.05638645
eigenvalues EBANDS = -606.87318900
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.56621291 eV
energy without entropy = -105.50982646 energy(sigma->0) = -105.54741743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1103925E-02 (-0.1211742E-04)
number of electron 51.0000011 magnetization
augmentation part 2.4907520 magnetization
Broyden mixing:
rms(total) = 0.70255E-03 rms(broyden)= 0.70221E-03
rms(prec ) = 0.12151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0737
7.4147 3.7458 2.4238 2.0496 1.9934 1.0442 1.0442 1.1747 1.1747 0.9907
0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1237.68806208
-Hartree energ DENC = -3180.93650380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.75495091
PAW double counting = 4265.12447670 -4257.41608887
entropy T*S EENTRO = -0.05638598
eigenvalues EBANDS = -606.88602715
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.56731684 eV
energy without entropy = -105.51093086 energy(sigma->0) = -105.54852151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------