./Stage_1/CHARGES OUTCAR.out output for 1006: Bulk_VBiO4_sp
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.06 20:26:39
running 96 mpi-ranks, on 2 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORE= 12 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
SYSTEM = Bulk_VBiO4_sp
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
NELMIN = 2
EDIFF = 1.0e-08
VOSKOWN = 1
NWRITE = 1
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 1
NBANDS = 480
ICHARG = 1
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
LAECHG = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
NGX = 36
NGY = 36
NGZ = 80
RWIGS = 1.34 1.46 0.73
NPAR = 96
POTCAR: PAW_PBE V_sv 02Aug2007
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE V_sv 02Aug2007
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Bi_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE V_sv 02Aug2007 :
energy of atom 1 EATOM=-1952.1149
kinetic energy error for atom= 0.0322 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 2 EATOM=-1959.2045
kinetic energy error for atom= 0.0072 (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!!)
POSCAR: Bulk_VBiO4_sp
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 0.500 0.500 0.000- 14 1.73 16 1.73 17 1.73 20 1.73
2 0.500 0.000 0.250- 10 1.73 11 1.73 13 1.73 15 1.73
3 0.000 0.000 0.500- 9 1.73 12 1.73 22 1.73 24 1.73
4 0.000 0.500 0.750- 18 1.73 19 1.73 21 1.73 23 1.73
5 0.000 0.000 0.000- 14 2.41 16 2.41 17 2.41 20 2.41 10 2.44 11 2.44 21 2.44 23 2.44
6 0.000 0.500 0.250- 10 2.41 11 2.41 13 2.41 15 2.41 9 2.44 14 2.44 12 2.44 16 2.44
7 0.500 0.500 0.500- 9 2.41 12 2.41 22 2.41 24 2.41 18 2.44 19 2.44 13 2.44 15 2.44
8 0.500 0.000 0.750- 18 2.41 19 2.41 21 2.41 23 2.41 17 2.44 22 2.44 20 2.44 24 2.44
9 0.142 0.750 0.420- 3 1.73 7 2.41 6 2.44
10 0.750 0.142 0.170- 2 1.73 6 2.41 5 2.44
11 0.250 0.858 0.170- 2 1.73 6 2.41 5 2.44
12 0.858 0.250 0.420- 3 1.73 7 2.41 6 2.44
13 0.642 0.750 0.330- 2 1.73 6 2.41 7 2.44
14 0.750 0.642 0.080- 1 1.73 5 2.41 6 2.44
15 0.358 0.250 0.330- 2 1.73 6 2.41 7 2.44
16 0.250 0.358 0.080- 1 1.73 5 2.41 6 2.44
17 0.642 0.250 0.920- 1 1.73 5 2.41 8 2.44
18 0.250 0.642 0.670- 4 1.73 8 2.41 7 2.44
19 0.750 0.358 0.670- 4 1.73 8 2.41 7 2.44
20 0.358 0.750 0.920- 1 1.73 5 2.41 8 2.44
21 0.142 0.250 0.830- 4 1.73 8 2.41 5 2.44
22 0.250 0.142 0.580- 3 1.73 7 2.41 8 2.44
23 0.858 0.750 0.830- 4 1.73 8 2.41 5 2.44
24 0.750 0.858 0.580- 3 1.73 7 2.41 8 2.44
LATTYP: Found a simple tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 5.0881869800, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.0881869800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.5003263300)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 4 operations are pure point group operations),
and found 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 148.8697
direct lattice vectors reciprocal lattice vectors
2.544093490 -2.544093490 -5.750163165 0.196533658 0.000000000 -0.086954054
-2.544093490 2.544093490 -5.750163165 0.000000000 0.196533658 -0.086954054
2.544093490 2.544093490 5.750163165 0.196533658 0.196533658 0.000000000
length of vectors
6.783008167 6.783008167 6.783008167 0.214910415 0.214910415 0.277940565
position of ions in fractional coordinates (direct lattice)
0.500000000 0.500000000 0.000000000
0.250000000 0.750000000 0.500000000
0.000000000 0.000000000 0.000000000
0.750000000 0.250000000 0.500000000
0.721810350 0.330241720 0.891513030
0.580297320 0.971810350 0.891568630
0.080241720 0.688728690 0.108431370
0.438728690 0.830297320 0.108486970
0.311271310 0.419702680 0.391513030
0.669758280 0.561271310 0.391568630
0.028189650 0.919758280 0.608486970
0.169702680 0.278189650 0.608431370
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 7
4 6
5 17
6 18
7 19
8 20
9 13
10 14
11 15
12 16
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.039306732 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.039306732 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.028984685 0.000000000 0.000000000 0.333333333
Length of vectors
0.039306732 0.039306732 0.028984685
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 4.000000
0.400000 0.000000 0.000000 4.000000
0.200000 0.200000 0.000000 4.000000
0.400000 0.200000 0.000000 4.000000
-0.400000 0.200000 0.000000 4.000000
0.400000 0.400000 0.000000 4.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 8.000000
0.400000 0.000000 0.333333 8.000000
0.200000 0.200000 0.333333 8.000000
0.400000 0.200000 0.333333 8.000000
-0.400000 0.200000 -0.333333 8.000000
0.400000 0.400000 0.333333 8.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.039307 0.000000 0.000000 4.000000
0.078613 0.000000 0.000000 4.000000
0.039307 0.039307 0.000000 4.000000
0.078613 0.039307 0.000000 4.000000
-0.078613 0.039307 0.000000 4.000000
0.078613 0.078613 0.000000 4.000000
0.000000 0.000000 0.028985 2.000000
0.039307 0.000000 0.028985 8.000000
0.078613 0.000000 0.028985 8.000000
0.039307 0.039307 0.028985 8.000000
0.078613 0.039307 0.028985 8.000000
-0.078613 0.039307 -0.028985 8.000000
0.078613 0.078613 0.028985 8.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 480
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 103680
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 123300
dimension x,y,z NGX = 36 NGY = 36 NGZ = 80
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 160
support grid NGXF= 144 NGYF= 144 NGZF= 320
ions per type = 4 4 16
NGX,Y,Z is equivalent to a cutoff of 11.76, 11.76, 11.56 a.u.
NGXF,Y,Z is equivalent to a cutoff of 23.52, 23.52, 23.13 a.u.
Based on PREC, I would recommend the following setting:
dimension x,y,z NGX = 28 NGY = 28 NGZ = 56
SYSTEM = Bulk_VBiO4_sp
POSCAR = Bulk_VBiO4_sp
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 1 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. 8.30 8.30 18.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-06 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= -0.592E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 50.94208.98 16.00
Ionic Valenz
ZVAL = 13.00 15.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.34 1.46 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 208.0000 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; METHOD = LEGACY
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.52E-11 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.72
Fermi-wavevector in a.u.,A,eV,Ry = 1.452615 2.745044 28.709520 2.110090
Thomas-Fermi vector in A = 2.569976
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before 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 376
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 304.13
direct lattice vectors reciprocal lattice vectors
5.122105840 0.000000000 0.000000000 0.195232202 0.000000000 0.000000000
0.000000000 5.122105840 0.000000000 0.000000000 0.195232202 0.000000000
0.000000000 0.000000000 11.592129400 0.000000000 0.000000000 0.086265428
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.03930673 0.00000000 0.00000000 0.053
0.07861346 0.00000000 0.00000000 0.053
0.03930673 0.03930673 0.00000000 0.053
0.07861346 0.03930673 0.00000000 0.053
-0.07861346 0.03930673 0.00000000 0.053
0.07861346 0.07861346 0.00000000 0.053
0.00000000 0.00000000 0.02898468 0.027
0.03930673 0.00000000 0.02898468 0.107
0.07861346 0.00000000 0.02898468 0.107
0.03930673 0.03930673 0.02898468 0.107
0.07861346 0.03930673 0.02898468 0.107
-0.07861346 0.03930673 -0.02898468 0.107
0.07861346 0.07861346 0.02898468 0.107
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.053
0.40000000 0.00000000 0.00000000 0.053
0.20000000 0.20000000 0.00000000 0.053
0.40000000 0.20000000 0.00000000 0.053
-0.40000000 0.20000000 0.00000000 0.053
0.40000000 0.40000000 0.00000000 0.053
0.00000000 0.00000000 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.107
0.40000000 0.00000000 0.33333333 0.107
0.20000000 0.20000000 0.33333333 0.107
0.40000000 0.20000000 0.33333333 0.107
-0.40000000 0.20000000 -0.33333333 0.107
0.40000000 0.40000000 0.33333333 0.107
position of ions in fractional coordinates (direct lattice)
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14154083 0.74997220 0.41973048
0.75002780 0.14154083 0.16973048
0.24997220 0.85845917 0.16973048
0.85845917 0.25002780 0.41973048
0.64154083 0.74997220 0.33026952
0.75002780 0.64154083 0.08026952
0.35845917 0.25002780 0.33026952
0.24997220 0.35845917 0.08026952
0.64154083 0.24997220 0.91973048
0.25002780 0.64154083 0.66973048
0.74997220 0.35845917 0.66973048
0.35845917 0.75002780 0.91973048
0.14154083 0.24997220 0.83026952
0.25002780 0.14154083 0.58026952
0.85845917 0.75002780 0.83026952
0.74997220 0.85845917 0.58026952
position of ions in cartesian coordinates (Angst):
2.54409349 2.54409349 0.00000000
2.54409349 0.00000000 2.87508158
0.00000000 0.00000000 5.75016317
0.00000000 2.54409349 8.62524475
0.00000000 0.00000000 0.00000000
0.00000000 2.54409349 2.87508158
2.54409349 2.54409349 5.75016317
2.54409349 0.00000000 8.62524475
0.72018621 3.81599878 4.82703749
3.81628169 0.72018621 1.95195591
1.27190529 4.36800077 1.95195591
4.36800077 1.27218820 4.82703749
3.26427970 3.81599878 3.79820726
3.81628169 3.26427970 0.92312567
1.82390728 1.27218820 3.79820726
1.27190529 1.82390728 0.92312567
3.26427970 1.27190529 10.57720066
1.27218820 3.26427970 7.70211907
3.81599878 1.82390728 7.70211907
1.82390728 3.81628169 10.57720066
0.72018621 1.27190529 9.54837042
1.27218820 0.72018621 6.67328884
4.36800077 3.81628169 9.54837042
3.81599878 4.36800077 6.67328884
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5425
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 5417
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 5412
k-point 4 : 0.2000 0.2000 0.0000 plane waves: 5406
k-point 5 : 0.4000 0.2000 0.0000 plane waves: 5422
k-point 6 : -0.4000 0.2000 0.0000 plane waves: 5422
k-point 7 : 0.4000 0.4000 0.0000 plane waves: 5382
k-point 8 : 0.0000 0.0000 0.3333 plane waves: 5434
k-point 9 : 0.2000 0.0000 0.3333 plane waves: 5408
k-point 10 : 0.4000 0.0000 0.3333 plane waves: 5416
k-point 11 : 0.2000 0.2000 0.3333 plane waves: 5404
k-point 12 : 0.4000 0.2000 0.3333 plane waves: 5398
k-point 13 : -0.4000 0.2000-0.3333 plane waves: 5398
k-point 14 : 0.4000 0.4000 0.3333 plane waves: 5415
maximum and minimum number of plane-waves per node : 468 437
maximum number of plane-waves: 5434
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 19
IXMIN= -8 IYMIN= -8 IZMIN= -19
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
NGX is ok and might be reduce to 36
NGY is ok and might be reduce to 36
NGZ is ok and might be reduce to 80
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 50223. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3035. kBytes
fftplans : 1861. kBytes
grid : 1718. kBytes
one-center: 62. kBytes
wavefun : 13547. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 17 NGY = 17 NGZ = 37
(NGX = 72 NGY = 72 NGZ =160)
gives a total of 10693 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 208.0000000 magnetization 24.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2917 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.265
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 27736
total energy-change (2. order) :-0.2179227E+03 (-0.1131203E+01)
number of electron 208.0000003 magnetization 15.1726609
augmentation part 50.7937102 magnetization 15.4512749
Broyden mixing:
rms(total) = 0.10013E+02 rms(broyden)= 0.10013E+02
rms(prec ) = 0.10619E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5743.95594339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 927.25511328
PAW double counting = 18427.39160689 -18399.36400998
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2189.46648820
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.92265667 eV
energy without entropy = -217.92265667 energy(sigma->0) = -217.92265667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 45468
total energy-change (2. order) : 0.2796370E+02 (-0.2195860E+01)
number of electron 208.0000003 magnetization 11.8030449
augmentation part 57.7603242 magnetization 10.1820396
Broyden mixing:
rms(total) = 0.51958E+01 rms(broyden)= 0.51940E+01
rms(prec ) = 0.68737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7442
0.7442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5693.20467739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 938.97280434
PAW double counting = 21368.52742098 -21339.94656541
entropy T*S EENTRO = -0.01052555
eigenvalues EBANDS = -2224.51448162
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.95895994 eV
energy without entropy = -189.94843438 energy(sigma->0) = -189.95369716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 42557
total energy-change (2. order) :-0.7150399E+01 (-0.9865286E+00)
number of electron 208.0000003 magnetization 4.8868890
augmentation part 49.6182821 magnetization 4.4514559
Broyden mixing:
rms(total) = 0.59934E+01 rms(broyden)= 0.59927E+01
rms(prec ) = 0.66203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7834
1.2273 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5902.70907993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 938.81252173
PAW double counting = 22426.66943935 -22395.24358589
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2024.85571883
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.10935885 eV
energy without entropy = -197.10935885 energy(sigma->0) = -197.10935885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41046
total energy-change (2. order) : 0.1435901E+02 (-0.3142102E+00)
number of electron 208.0000003 magnetization 2.7357949
augmentation part 50.1519204 magnetization 2.6714538
Broyden mixing:
rms(total) = 0.23017E+01 rms(broyden)= 0.23015E+01
rms(prec ) = 0.26995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0359
0.4375 0.8704 1.7997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5870.85891090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 937.27132859
PAW double counting = 25130.17964548 -25099.61859573
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2039.94087683
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.75034467 eV
energy without entropy = -182.75034467 energy(sigma->0) = -182.75034467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 42044
total energy-change (2. order) : 0.4891302E+01 (-0.6797192E-01)
number of electron 208.0000003 magnetization 2.3343421
augmentation part 51.5802865 magnetization 2.2223615
Broyden mixing:
rms(total) = 0.55815E+00 rms(broyden)= 0.55783E+00
rms(prec ) = 0.60750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
1.8401 0.9712 0.4270 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5789.45239850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 933.80654643
PAW double counting = 25790.71366619 -25762.20170154
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2110.94222011
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.85904281 eV
energy without entropy = -177.85904281 energy(sigma->0) = -177.85904281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41898
total energy-change (2. order) : 0.6047994E-01 (-0.7300114E-02)
number of electron 208.0000003 magnetization 1.8575190
augmentation part 51.8377801 magnetization 1.7749476
Broyden mixing:
rms(total) = 0.34279E+00 rms(broyden)= 0.34274E+00
rms(prec ) = 0.35316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9729
1.5072 1.5072 0.8386 0.4264 0.5854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5775.35098450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 933.15066300
PAW double counting = 25721.35041065 -25693.00086840
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2124.16484833
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.79856287 eV
energy without entropy = -177.79856287 energy(sigma->0) = -177.79856287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 42651
total energy-change (2. order) :-0.4996297E-01 (-0.9812216E-03)
number of electron 208.0000003 magnetization 0.3469194
augmentation part 51.8425541 magnetization 0.2891919
Broyden mixing:
rms(total) = 0.18430E+00 rms(broyden)= 0.18430E+00
rms(prec ) = 0.19825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
2.2237 2.2237 0.4262 0.9612 0.8468 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5772.52280752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.93416474
PAW double counting = 25657.45087657 -25629.05732527
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2126.87049908
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.84852584 eV
energy without entropy = -177.84852584 energy(sigma->0) = -177.84852584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41579
total energy-change (2. order) :-0.9679301E-01 (-0.1933451E-02)
number of electron 208.0000003 magnetization 0.1003510
augmentation part 51.9862804 magnetization 0.0886302
Broyden mixing:
rms(total) = 0.90387E-01 rms(broyden)= 0.90358E-01
rms(prec ) = 0.11479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2029
2.2688 1.8147 1.5373 0.4257 0.9754 0.7704 0.6281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5764.45850105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.53737606
PAW double counting = 25780.48884296 -25752.36129308
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2134.36880847
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94531885 eV
energy without entropy = -177.94531885 energy(sigma->0) = -177.94531885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41942
total energy-change (2. order) : 0.4753184E-02 (-0.2588675E-03)
number of electron 208.0000003 magnetization 0.0432064
augmentation part 51.9202168 magnetization 0.0411772
Broyden mixing:
rms(total) = 0.24835E-01 rms(broyden)= 0.24820E-01
rms(prec ) = 0.28623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.5272 1.8000 1.8000 0.4257 1.0713 0.8637 0.7422 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5766.85569382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.61738639
PAW double counting = 25837.83850810 -25809.89779325
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2131.86003781
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94056566 eV
energy without entropy = -177.94056566 energy(sigma->0) = -177.94056566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41482
total energy-change (2. order) : 0.1556319E-03 (-0.4266877E-04)
number of electron 208.0000003 magnetization 0.0126362
augmentation part 51.8986507 magnetization 0.0111501
Broyden mixing:
rms(total) = 0.70062E-02 rms(broyden)= 0.69956E-02
rms(prec ) = 0.72554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
2.5893 1.9660 1.9660 0.4257 1.1212 0.9749 0.8016 0.6370 0.6968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.44345023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.69700196
PAW double counting = 25865.49704114 -25837.73392796
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.17413966
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94041003 eV
energy without entropy = -177.94041003 energy(sigma->0) = -177.94041003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41060
total energy-change (2. order) :-0.1039887E-03 (-0.6347660E-05)
number of electron 208.0000003 magnetization 0.0017688
augmentation part 51.8954980 magnetization 0.0013127
Broyden mixing:
rms(total) = 0.47041E-02 rms(broyden)= 0.47028E-02
rms(prec ) = 0.56138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
2.6636 1.9203 1.9203 1.6199 1.0660 0.4257 0.8893 0.7379 0.6329 0.6619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.76469435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.71433055
PAW double counting = 25864.54599933 -25836.84078228
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2129.81243199
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94051402 eV
energy without entropy = -177.94051402 energy(sigma->0) = -177.94051402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41354
total energy-change (2. order) : 0.8477131E-05 (-0.9981518E-06)
number of electron 208.0000003 magnetization -0.0002830
augmentation part 51.8995007 magnetization -0.0003712
Broyden mixing:
rms(total) = 0.91084E-03 rms(broyden)= 0.91009E-03
rms(prec ) = 0.97292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
2.7245 2.1314 1.8554 1.8554 0.4257 1.0368 1.0134 0.8289 0.7222 0.6297
0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.56275813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70462627
PAW double counting = 25859.44286251 -25831.74075139
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.00154952
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94050554 eV
energy without entropy = -177.94050554 energy(sigma->0) = -177.94050554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41525
total energy-change (2. order) :-0.8982533E-06 (-0.2061804E-06)
number of electron 208.0000003 magnetization -0.0000944
augmentation part 51.9006903 magnetization -0.0000824
Broyden mixing:
rms(total) = 0.70366E-03 rms(broyden)= 0.70303E-03
rms(prec ) = 0.86872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
2.7371 2.2759 1.8731 1.8731 1.3330 1.0894 0.4257 0.8944 0.7959 0.7214
0.6311 0.6311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.49877240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70114595
PAW double counting = 25858.12253797 -25830.41644940
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.06603329
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94050644 eV
energy without entropy = -177.94050644 energy(sigma->0) = -177.94050644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41723
total energy-change (2. order) : 0.1198994E-05 (-0.3674683E-07)
number of electron 208.0000003 magnetization -0.0000586
augmentation part 51.8999883 magnetization -0.0000413
Broyden mixing:
rms(total) = 0.14858E-03 rms(broyden)= 0.14600E-03
rms(prec ) = 0.15262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
2.7481 2.5003 1.8541 1.8541 1.7172 0.4257 1.0357 1.0357 0.8531 0.7746
0.7117 0.6300 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.54494435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70317267
PAW double counting = 25858.33407134 -25830.62570390
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.02416573
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94050524 eV
energy without entropy = -177.94050524 energy(sigma->0) = -177.94050524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41448
total energy-change (2. order) : 0.3982132E-07 (-0.6982445E-08)
number of electron 208.0000003 magnetization -0.0000920
augmentation part 51.8998312 magnetization -0.0000910
Broyden mixing:
rms(total) = 0.13068E-03 rms(broyden)= 0.12781E-03
rms(prec ) = 0.16801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
2.7728 2.5487 1.8893 1.8893 1.6261 1.2753 1.0682 0.4257 0.9002 0.8467
0.7396 0.7159 0.6292 0.6292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.55720012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70370769
PAW double counting = 25858.21632854 -25830.50669687
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.01370916
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94050520 eV
energy without entropy = -177.94050520 energy(sigma->0) = -177.94050520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 40720
total energy-change (2. order) :-0.1423941E-06 (-0.1612551E-08)
number of electron 208.0000003 magnetization -0.0000427
augmentation part 51.8999992 magnetization -0.0000399
Broyden mixing:
rms(total) = 0.42805E-04 rms(broyden)= 0.33078E-04
rms(prec ) = 0.39345E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.8109 2.5751 1.8781 1.8781 1.7634 1.7634 0.4257 1.0317 1.0317 0.8685
0.7976 0.6288 0.6288 0.7232 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.54947264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70336392
PAW double counting = 25858.10833230 -25830.39839818
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.02139547
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94050535 eV
energy without entropy = -177.94050535 energy(sigma->0) = -177.94050535
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 37806
total energy-change (2. order) :-0.3626701E-07 (-0.3610164E-09)
number of electron 208.0000003 magnetization -0.0000087
augmentation part 51.9000045 magnetization -0.0000074
Broyden mixing:
rms(total) = 0.37633E-04 rms(broyden)= 0.26066E-04
rms(prec ) = 0.33629E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
2.8842 2.6275 2.3290 1.8858 1.8858 1.4895 1.2782 0.4257 1.0324 0.9415
0.8695 0.7445 0.7445 0.6292 0.6292 0.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.54985573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70338013
PAW double counting = 25858.12117583 -25830.41122208
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.02104825
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94050538 eV
energy without entropy = -177.94050538 energy(sigma->0) = -177.94050538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 36653
total energy-change (2. order) : 0.1140870E-07 (-0.5807253E-10)
number of electron 208.0000003 magnetization -0.0000020
augmentation part 51.8999743 magnetization -0.0000020
Broyden mixing:
rms(total) = 0.27420E-04 rms(broyden)= 0.38785E-05
rms(prec ) = 0.40753E-05
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3024
2.9241 2.6512 2.4099 1.8928 1.8928 1.4701 1.4701 0.4257 1.0018 1.0018
0.8587 0.7943 0.7170 0.7170 0.6289 0.6289 0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.55172954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70346729
PAW double counting = 25858.14959039 -25830.43966732
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.01923092
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94050537 eV
energy without entropy = -177.94050537 energy(sigma->0) = -177.94050537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 32450
total energy-change (2. order) :-0.1335138E-08 (-0.1109287E-10)
number of electron 208.0000003 magnetization -0.0000020
augmentation part 51.8999743 magnetization -0.0000020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5768.55193877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 932.70347582
PAW double counting = 25858.15411409 -25830.44421286
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2130.01900837
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.94050537 eV
energy without entropy = -177.94050537 energy(sigma->0) = -177.94050537
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9956 1.0856 0.7215
(the norm of the test charge is 1.0000)
1 -75.6043 2 -75.6043 3 -75.6043 4 -75.6043 5-104.9293
6-104.9293 7-104.9293 8-104.9293 9 -69.2750 10 -69.2750
11 -69.2750 12 -69.2750 13 -69.2750 14 -69.2750 15 -69.2750
16 -69.2750 17 -69.2750 18 -69.2750 19 -69.2750 20 -69.2750
21 -69.2750 22 -69.2750 23 -69.2750 24 -69.2750
E-fermi : 5.6693 XC(G=0): -11.0406 alpha+bet :-12.6544
Fermi energy: 5.6693456141
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -59.2407 1.00000
2 -59.2407 1.00000
3 -59.2407 1.00000
4 -59.2399 1.00000
5 -33.1994 1.00000
6 -33.1994 1.00000
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31 -16.7686 1.00000
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70 1.4214 1.00000
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480 68.2851 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -59.2409 1.00000
2 -59.2406 1.00000
3 -59.2404 1.00000
4 -59.2401 1.00000
5 -33.1990 1.00000
6 -33.1989 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-18.108 11.924 -0.000 0.000 0.000 0.000 -0.000 -0.000
11.924 3.208 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 -0.000 -30.195 -0.000 0.000 9.302 0.000
0.000 -0.000 -0.000 -0.000 -30.179 0.000 0.000 9.291
0.000 -0.000 9.291 0.000 0.000 4.993 -0.000 -0.000
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-0.000 0.000 0.000 0.000 9.291 -0.000 -0.000 4.993
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-0.000 0.000 -0.049 0.000 -0.030 0.017 -0.000 0.010
0.000 -0.000 0.000 -0.030 0.000 -0.000 0.010 -0.000
pseudopotential strength for first ion, spin component: 2
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11.924 3.208 0.000 -0.000 -0.000 -0.000 0.000 0.000
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0.000 -0.000 -0.000 -30.195 -0.000 0.000 9.302 0.000
0.000 -0.000 -0.000 -0.000 -30.179 0.000 0.000 9.291
0.000 -0.000 9.291 0.000 0.000 4.993 -0.000 -0.000
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -5.64296
E6 (eV) : -3.3460
E8 (eV) : -2.2969
% E8 : 40.70
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 840.76469 840.76469 840.76469
Ewald -5511.79100 -5511.79100 -5618.34472 -0.00000 0.00000 -0.00000
Hartree 1937.77777 1937.77777 1892.99574 -0.00000 -0.00000 -0.00000
E(xc) -1063.24967 -1063.24967 -1063.63203 -0.00000 -0.00000 0.00000
Local -444.32780 -444.32780 -293.82490 0.00000 -0.00000 0.00000
n-local -114.94476 -112.19040 -116.30342 -0.09612 -0.05416 -0.00116
augment 924.64395 924.64395 926.65185 -0.00357 0.00000 0.00000
Kinetic 3435.12663 3433.15916 3435.57684 2.32184 0.08413 0.00437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -5.68579 -5.68579 -5.55865 0.00000 0.00000 -0.00000
-------------------------------------------------------------------------------------
Total -1.29253 -1.29253 -1.67460 -0.00000 0.00000 0.00000
in kB -6.95531 -6.95531 -9.01125 -0.00000 0.00000 0.00000
external pressure = -7.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.684E-08 -.683E-08 -.560E-09 -.111E-12 0.111E-12 -.639E-13 0.000E+00 0.271E-19 0.694E-17 -.482E-13 -.111E-13 -.421E-12
0.684E-08 0.684E-08 0.573E-09 -.595E-13 0.941E-13 -.426E-13 0.000E+00 -.542E-19 -.694E-17 0.303E-13 0.907E-13 -.812E-12
-.684E-08 -.684E-08 -.563E-09 -.853E-13 0.853E-13 0.142E-12 0.000E+00 0.271E-19 0.694E-17 0.798E-13 -.172E-13 0.141E-12
0.684E-08 0.684E-08 0.564E-09 -.568E-13 0.924E-13 0.114E-12 0.000E+00 -.542E-19 -.694E-17 0.118E-12 0.920E-13 0.784E-12
-.397E-07 -.397E-07 -.575E-09 0.557E-13 -.364E-13 -.156E-12 0.434E-18 0.312E-18 0.000E+00 -.604E-14 0.221E-13 -.580E-12
0.397E-07 0.397E-07 0.575E-09 0.417E-13 -.560E-13 -.853E-13 -.434E-18 0.542E-19 0.000E+00 0.121E-12 -.899E-13 -.893E-12
-.397E-07 -.398E-07 -.574E-09 0.568E-13 -.284E-13 0.568E-13 0.434E-18 0.312E-18 0.000E+00 -.491E-13 0.196E-13 0.802E-13
0.397E-07 0.397E-07 0.580E-09 0.426E-13 -.568E-13 0.142E-12 -.434E-18 0.542E-19 0.000E+00 0.709E-13 -.770E-13 0.844E-12
-.588E+02 0.119E+03 0.868E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.866E+01 0.872E+01 -.150E-04 0.321E-04 0.166E-04
-.119E+03 -.588E+02 0.868E+02 0.128E+03 0.639E+02 -.955E+02 -.866E+01 -.511E+01 0.872E+01 -.321E-04 -.150E-04 0.166E-04
0.119E+03 0.588E+02 0.868E+02 -.128E+03 -.639E+02 -.955E+02 0.866E+01 0.511E+01 0.872E+01 0.321E-04 0.150E-04 0.166E-04
0.588E+02 -.119E+03 0.868E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.866E+01 0.872E+01 0.150E-04 -.321E-04 0.166E-04
-.588E+02 0.119E+03 -.868E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.866E+01 -.872E+01 -.150E-04 0.321E-04 -.166E-04
-.119E+03 -.588E+02 -.868E+02 0.128E+03 0.639E+02 0.955E+02 -.866E+01 -.511E+01 -.872E+01 -.321E-04 -.150E-04 -.166E-04
0.588E+02 -.119E+03 -.868E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.866E+01 -.872E+01 0.150E-04 -.321E-04 -.166E-04
0.119E+03 0.588E+02 -.868E+02 -.128E+03 -.639E+02 0.955E+02 0.866E+01 0.511E+01 -.872E+01 0.321E-04 0.150E-04 -.166E-04
-.588E+02 0.119E+03 0.868E+02 0.639E+02 -.128E+03 -.955E+02 -.511E+01 0.866E+01 0.872E+01 -.150E-04 0.321E-04 0.166E-04
-.119E+03 -.588E+02 0.868E+02 0.128E+03 0.639E+02 -.955E+02 -.866E+01 -.511E+01 0.872E+01 -.321E-04 -.150E-04 0.166E-04
0.119E+03 0.588E+02 0.868E+02 -.128E+03 -.639E+02 -.955E+02 0.866E+01 0.511E+01 0.872E+01 0.321E-04 0.150E-04 0.166E-04
0.588E+02 -.119E+03 0.868E+02 -.639E+02 0.128E+03 -.955E+02 0.511E+01 -.866E+01 0.872E+01 0.150E-04 -.321E-04 0.166E-04
-.588E+02 0.119E+03 -.868E+02 0.639E+02 -.128E+03 0.955E+02 -.511E+01 0.866E+01 -.872E+01 -.150E-04 0.321E-04 -.166E-04
-.119E+03 -.588E+02 -.868E+02 0.128E+03 0.639E+02 0.955E+02 -.866E+01 -.511E+01 -.872E+01 -.321E-04 -.150E-04 -.166E-04
0.588E+02 -.119E+03 -.868E+02 -.639E+02 0.128E+03 0.955E+02 0.511E+01 -.866E+01 -.872E+01 0.150E-04 -.321E-04 -.166E-04
0.119E+03 0.588E+02 -.868E+02 -.128E+03 -.639E+02 0.955E+02 0.866E+01 0.511E+01 -.872E+01 0.321E-04 0.150E-04 -.166E-04
-----------------------------------------------------------------------------------------------
0.373E-11 0.476E-11 0.258E-10 -.995E-13 -.853E-13 -.142E-12 -.355E-14 -.888E-15 0.000E+00 0.753E-13 -.426E-12 -.946E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54409 2.54409 0.00000 -0.000000 0.000000 0.000000
2.54409 0.00000 2.87508 0.000000 0.000000 0.000000
0.00000 0.00000 5.75016 -0.000000 0.000000 0.000000
0.00000 2.54409 8.62524 0.000000 0.000000 0.000000
0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000
0.00000 2.54409 2.87508 0.000000 0.000000 0.000000
2.54409 2.54409 5.75016 0.000000 0.000000 0.000000
2.54409 0.00000 8.62524 0.000000 0.000000 0.000000
0.72019 3.81600 4.82704 0.011030 0.006416 0.008097
3.81628 0.72019 1.95196 -0.006416 0.011030 0.008097
1.27191 4.36800 1.95196 0.006416 -0.011030 0.008097
4.36800 1.27219 4.82704 -0.011030 -0.006416 0.008097
3.26428 3.81600 3.79821 0.011030 0.006416 -0.008097
3.81628 3.26428 0.92313 -0.006416 0.011030 -0.008097
1.82391 1.27219 3.79821 -0.011030 -0.006416 -0.008097
1.27191 1.82391 0.92313 0.006416 -0.011030 -0.008097
3.26428 1.27191 10.57720 0.011030 0.006416 0.008097
1.27219 3.26428 7.70212 -0.006416 0.011030 0.008097
3.81600 1.82391 7.70212 0.006416 -0.011030 0.008097
1.82391 3.81628 10.57720 -0.011030 -0.006416 0.008097
0.72019 1.27191 9.54837 0.011030 0.006416 -0.008097
1.27219 0.72019 6.67329 -0.006416 0.011030 -0.008097
4.36800 3.81628 9.54837 -0.011030 -0.006416 -0.008097
3.81600 4.36800 6.67329 0.006416 -0.011030 -0.008097
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -183.5834609446 eV
energy without entropy= -183.5834609446 energy(sigma->0) = -183.58346094
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 13.5 %
volume of typ 2: 17.5 %
volume of typ 3: 8.8 %
total charge
# of ion s p d tot
------------------------------------------
1 2.358 6.520 3.231 12.109
2 2.358 6.520 3.231 12.109
3 2.358 6.520 3.231 12.109
4 2.358 6.520 3.231 12.109
5 1.583 0.706 9.967 12.256
6 1.583 0.706 9.967 12.256
7 1.583 0.706 9.967 12.256
8 1.583 0.706 9.967 12.256
9 1.278 2.819 0.005 4.103
10 1.278 2.825 0.005 4.108
11 1.278 2.825 0.005 4.107
12 1.278 2.820 0.005 4.103
13 1.278 2.820 0.005 4.103
14 1.278 2.825 0.005 4.107
15 1.278 2.819 0.005 4.103
16 1.278 2.825 0.005 4.108
17 1.278 2.819 0.005 4.103
18 1.278 2.825 0.005 4.108
19 1.278 2.825 0.005 4.107
20 1.278 2.820 0.005 4.103
21 1.278 2.820 0.005 4.103
22 1.278 2.825 0.005 4.107
23 1.278 2.819 0.005 4.103
24 1.278 2.825 0.005 4.108
--------------------------------------------------
tot 36.21 74.06 52.87 163.14
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 -0.000 -0.000
2 -0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 -0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 0.000 -0.000
6 0.000 -0.000 0.000 -0.000
7 0.000 -0.000 0.000 -0.000
8 0.000 -0.000 0.000 -0.000
9 0.000 0.000 -0.000 0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 -0.000 0.000
12 0.000 0.000 -0.000 0.000
13 0.000 0.000 -0.000 0.000
14 0.000 0.000 -0.000 0.000
15 0.000 0.000 -0.000 0.000
16 0.000 0.000 -0.000 0.000
17 0.000 0.000 -0.000 0.000
18 0.000 0.000 -0.000 0.000
19 0.000 0.000 -0.000 0.000
20 0.000 0.000 -0.000 0.000
21 0.000 0.000 -0.000 0.000
22 0.000 0.000 -0.000 0.000
23 0.000 0.000 -0.000 0.000
24 0.000 0.000 -0.000 0.000
--------------------------------------------------
tot 0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 50223. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3035. kBytes
fftplans : 1861. kBytes
grid : 1718. kBytes
one-center: 62. kBytes
wavefun : 13547. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 562.568
User time (sec): 521.759
System time (sec): 40.809
Elapsed time (sec): 563.775
Maximum memory used (kb): 141388.
Average memory used (kb): N/A
Minor page faults: 60177
Major page faults: 0
Voluntary context switches: 2987