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 2026.01.04 17:18:59
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
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 = 17*0 2*0.004 0.007 1.302 3*0 0.001 2*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 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 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 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
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 = 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 = 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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
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 0.653 0.621 0.460- 2 1.49 20 1.63 19 1.64 18 1.69
2 0.687 0.667 0.350- 1 1.49
3 0.803 0.837 0.557- 22 1.11
4 0.652 0.838 0.582- 22 1.10
5 0.760 0.900 0.806- 23 1.10
6 0.838 0.770 0.816- 23 1.10
7 0.692 0.773 0.850- 23 1.11
8 0.758 0.358 0.388- 24 1.10
9 0.822 0.490 0.365- 24 1.11
10 0.933 0.372 0.501- 25 1.10
11 0.815 0.367 0.591- 25 1.10
12 0.883 0.496 0.565- 25 1.10
13 0.505 0.604 0.644- 26 1.10
14 0.305 0.668 0.654- 27 1.10
15 0.313 0.711 0.512- 27 1.10
16 0.396 0.778 0.615- 27 1.10
17 0.417 0.530 0.550- 26 1.10
18 0.729 0.685 0.560- 22 1.37 1 1.69
19 0.678 0.487 0.465- 24 1.44 1 1.64
20 0.520 0.646 0.475- 26 1.44 1 1.63
21 0.317 0.289 0.483-
22 0.731 0.793 0.596- 4 1.10 3 1.11 18 1.37
23 0.758 0.809 0.796- 5 1.10 6 1.10 7 1.11
24 0.781 0.437 0.429- 8 1.10 9 1.11 19 1.44 25 1.52
25 0.858 0.417 0.527- 12 1.10 11 1.10 10 1.10 24 1.52
26 0.452 0.612 0.569- 17 1.10 13 1.10 20 1.44 27 1.51
27 0.362 0.698 0.588- 15 1.10 14 1.10 16 1.10 26 1.51
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.652918780 0.621275940 0.459561440
0.687367440 0.666725520 0.349627530
0.802900520 0.837420160 0.557250920
0.652213870 0.837923100 0.581905250
0.760424390 0.899780860 0.806442940
0.838112220 0.770089460 0.816419760
0.692302170 0.772667590 0.850454790
0.758342710 0.357595740 0.387844160
0.821621180 0.489641710 0.365349860
0.933246190 0.371659780 0.501311950
0.814622190 0.367073780 0.591155130
0.882765300 0.496476800 0.564917870
0.504930840 0.603921670 0.644015530
0.304847470 0.668014670 0.653767550
0.312606290 0.710929540 0.511943890
0.396158550 0.778427500 0.614590420
0.416742240 0.529809100 0.550262770
0.729173800 0.684672930 0.559569620
0.678309120 0.487418330 0.465120420
0.520420660 0.645994570 0.475465490
0.316728780 0.288850250 0.482724430
0.731351400 0.793099900 0.595700350
0.757610050 0.809110080 0.795693570
0.781026950 0.436562630 0.428921100
0.857758130 0.416741330 0.527369840
0.452476210 0.612312500 0.568990770
0.361545340 0.697739070 0.588186910
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
----------------------------------------------------------------------------------------
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)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
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
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 52
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 16 4 6
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 = 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. 19.57 19.57 19.57*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 = 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= -0.329E-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 1.00 16.00 12.01
Ionic Valenz
ZVAL = 4.00 1.00 6.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 68.0000 total number of electrons
NUPDOWN= 2.0000 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 = 0.48E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 64.00 431.89
Fermi-wavevector in a.u.,A,eV,Ry = 0.556839 1.052274 4.218759 0.310070
Thomas-Fermi vector in A = 1.591178
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 18
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 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)
0.65291878 0.62127594 0.45956144
0.68736744 0.66672552 0.34962753
0.80290052 0.83742016 0.55725092
0.65221387 0.83792310 0.58190525
0.76042439 0.89978086 0.80644294
0.83811222 0.77008946 0.81641976
0.69230217 0.77266759 0.85045479
0.75834271 0.35759574 0.38784416
0.82162118 0.48964171 0.36534986
0.93324619 0.37165978 0.50131195
0.81462219 0.36707378 0.59115513
0.88276530 0.49647680 0.56491787
0.50493084 0.60392167 0.64401553
0.30484747 0.66801467 0.65376755
0.31260629 0.71092954 0.51194389
0.39615855 0.77842750 0.61459042
0.41674224 0.52980910 0.55026277
0.72917380 0.68467293 0.55956962
0.67830912 0.48741833 0.46512042
0.52042066 0.64599457 0.47546549
0.31672878 0.28885025 0.48272443
0.73135140 0.79309990 0.59570035
0.75761005 0.80911008 0.79569357
0.78102695 0.43656263 0.42892110
0.85775813 0.41674133 0.52736984
0.45247621 0.61231250 0.56899077
0.36154534 0.69773907 0.58818691
position of ions in cartesian coordinates (Angst):
7.83502536 7.45531128 5.51473728
8.24840928 8.00070624 4.19553036
9.63480624 10.04904192 6.68701104
7.82656644 10.05507720 6.98286300
9.12509268 10.79737032 9.67731528
10.05734664 9.24107352 9.79703712
8.30762604 9.27201108 10.20545748
9.10011252 4.29114888 4.65412992
9.85945416 5.87570052 4.38419832
11.19895428 4.45991736 6.01574340
9.77546628 4.40488536 7.09386156
10.59318360 5.95772160 6.77901444
6.05917008 7.24706004 7.72818636
3.65816964 8.01617604 7.84521060
3.75127548 8.53115448 6.14332668
4.75390260 9.34113000 7.37508504
5.00090688 6.35770920 6.60315324
8.75008560 8.21607516 6.71483544
8.13970944 5.84901996 5.58144504
6.24504792 7.75193484 5.70558588
3.80074536 3.46620300 5.79269316
8.77621680 9.51719880 7.14840420
9.09132060 9.70932096 9.54832284
9.37232340 5.23875156 5.14705320
10.29309756 5.00089596 6.32843808
5.42971452 7.34775000 6.82788924
4.33854408 8.37286884 7.05824292
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 212758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2270. kBytes
fftplans : 15609. kBytes
grid : 59443. kBytes
one-center: 165. kBytes
wavefun : 105271. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 68.0000000 magnetization 1.3180000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 990 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4754132E+03 (-0.1878786E+04)
number of electron 68.0000000 magnetization 1.3180000
augmentation part 68.0000000 magnetization 1.3180000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4492.26373887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.09149219
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = 0.01142632
eigenvalues EBANDS = -445.63836183
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.41315143 eV
energy without entropy = 475.40172511 energy(sigma->0) = 475.40934266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.4822719E+03 (-0.4573139E+03)
number of electron 68.0000000 magnetization 1.3180000
augmentation part 68.0000000 magnetization 1.3180000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4492.26373887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.09149219
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = 0.00112623
eigenvalues EBANDS = -927.89991284
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.85869968 eV
energy without entropy = -6.85982590 energy(sigma->0) = -6.85907508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2156
total energy-change (2. order) :-0.1401274E+03 (-0.1391975E+03)
number of electron 68.0000000 magnetization 1.3180000
augmentation part 68.0000000 magnetization 1.3180000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4492.26373887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.09149219
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = -0.03950455
eigenvalues EBANDS = -1067.98667918
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.98609680 eV
energy without entropy = -146.94659225 energy(sigma->0) = -146.97292861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.7357345E+01 (-0.7306677E+01)
number of electron 68.0000000 magnetization 1.3180000
augmentation part 68.0000000 magnetization 1.3180000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4492.26373887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.09149219
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = -0.06603043
eigenvalues EBANDS = -1075.31749869
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.34344218 eV
energy without entropy = -154.27741175 energy(sigma->0) = -154.32143204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1805326E+00 (-0.1803730E+00)
number of electron 67.9999927 magnetization 1.5527906
augmentation part 3.6105506 magnetization -0.0195317
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22143E+01
rms(prec ) = 0.26895E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4492.26373887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.09149219
PAW double counting = 2159.35481182 -2152.50641226
entropy T*S EENTRO = -0.06598933
eigenvalues EBANDS = -1075.49807242
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.52397482 eV
energy without entropy = -154.45798548 energy(sigma->0) = -154.50197837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) : 0.1259148E+02 (-0.2890148E+01)
number of electron 67.9999927 magnetization 1.7430481
augmentation part 3.2535405 magnetization 0.2004323
Broyden mixing:
rms(total) = 0.11545E+01 rms(broyden)= 0.11531E+01
rms(prec ) = 0.13325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0928
1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4616.36552999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.52557964
PAW double counting = 3275.20271171 -3269.67551354
entropy T*S EENTRO = -0.04351254
eigenvalues EBANDS = -945.94016801
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.93249867 eV
energy without entropy = -141.88898613 energy(sigma->0) = -141.91799449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1082577E+01 (-0.5226646E+00)
number of electron 67.9999916 magnetization 1.8613560
augmentation part 3.1955305 magnetization 0.2759670
Broyden mixing:
rms(total) = 0.66950E+00 rms(broyden)= 0.66609E+00
rms(prec ) = 0.75824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
1.2942 1.2942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4677.34762650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.78648544
PAW double counting = 4430.85750851 -4425.68577340
entropy T*S EENTRO = -0.01805531
eigenvalues EBANDS = -886.80639406
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.84992125 eV
energy without entropy = -140.83186594 energy(sigma->0) = -140.84390282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1646211E+00 (-0.1844633E+00)
number of electron 67.9999910 magnetization 1.9270518
augmentation part 3.1661295 magnetization 0.3482256
Broyden mixing:
rms(total) = 0.41408E+00 rms(broyden)= 0.41289E+00
rms(prec ) = 0.48450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.8754 0.9855 0.5438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4703.59496703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 228.20600106
PAW double counting = 5067.43112539 -5062.25457125
entropy T*S EENTRO = 0.03088175
eigenvalues EBANDS = -861.86770411
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.68530013 eV
energy without entropy = -140.71618188 energy(sigma->0) = -140.69559405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) : 0.4266005E-01 (-0.5238776E-01)
number of electron 67.9999913 magnetization 1.9654858
augmentation part 3.1818837 magnetization 0.3874976
Broyden mixing:
rms(total) = 0.16152E+00 rms(broyden)= 0.16114E+00
rms(prec ) = 0.20676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1950
1.9642 1.0833 1.0833 0.6494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4719.36172478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.12376982
PAW double counting = 5379.33431235 -5374.16695027
entropy T*S EENTRO = 0.01187217
eigenvalues EBANDS = -846.94785343
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.64264008 eV
energy without entropy = -140.65451225 energy(sigma->0) = -140.64659747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1126089E+00 (-0.1649785E+00)
number of electron 67.9999930 magnetization 1.9654347
augmentation part 3.2670225 magnetization 0.2938108
Broyden mixing:
rms(total) = 0.85772E+00 rms(broyden)= 0.85339E+00
rms(prec ) = 0.10834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
1.9984 1.0869 1.0869 0.6516 0.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4730.26586086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.59217783
PAW double counting = 5470.05557175 -5464.89566187
entropy T*S EENTRO = -0.03145606
eigenvalues EBANDS = -836.57395380
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.75524896 eV
energy without entropy = -140.72379290 energy(sigma->0) = -140.74476361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1674914E+00 (-0.3443188E-02)
number of electron 67.9999928 magnetization 1.9703589
augmentation part 3.2552027 magnetization 0.3082051
Broyden mixing:
rms(total) = 0.76702E+00 rms(broyden)= 0.76695E+00
rms(prec ) = 0.97078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
2.0190 1.1465 1.0618 0.6772 0.0861 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4730.25156851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.67165583
PAW double counting = 5469.76866693 -5464.60942518
entropy T*S EENTRO = -0.04008591
eigenvalues EBANDS = -836.49093482
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.58775761 eV
energy without entropy = -140.54767170 energy(sigma->0) = -140.57439564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2093014E-01 (-0.3624324E-01)
number of electron 67.9999927 magnetization 1.9729123
augmentation part 3.2700350 magnetization 0.2999083
Broyden mixing:
rms(total) = 0.91158E+00 rms(broyden)= 0.91028E+00
rms(prec ) = 0.11336E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8079
2.0676 1.3957 0.8683 0.7942 0.3434 0.1439 0.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4731.60359984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.74789243
PAW double counting = 5473.28225489 -5468.11316441
entropy T*S EENTRO = 0.00059584
eigenvalues EBANDS = -835.28660071
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.60868775 eV
energy without entropy = -140.60928359 energy(sigma->0) = -140.60888636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4666289E-01 (-0.2999275E-01)
number of electron 67.9999930 magnetization 1.9717712
augmentation part 3.2720386 magnetization 0.2998091
Broyden mixing:
rms(total) = 0.90562E+00 rms(broyden)= 0.90453E+00
rms(prec ) = 0.11266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
2.0614 1.4619 0.8993 0.6025 0.6025 0.2802 0.2802 0.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.35940808
Ewald energy TEWEN = 2266.46452973
-Hartree energ DENC = -4732.18790642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.78731697
PAW double counting = 5475.55176760 -5470.37507078
entropy T*S EENTRO = -0.00454134
eigenvalues EBANDS = -834.69752494
atomic energy EATOM = 2914.53999624
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.56202486 eV
energy without entropy = -140.55748352 energy(sigma->0) = -140.56051108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------