iterations/neb0_image03_iter173_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:33:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.460 0.261 0.494- 6 1.64 5 1.64
2 0.529 0.493 0.373- 6 1.64 8 1.65
3 0.308 0.350 0.701- 7 1.64 5 1.65
4 0.324 0.609 0.618- 18 0.97 7 1.66
5 0.325 0.235 0.583- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.583 0.350 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.262 0.504 0.731- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.558 0.655 0.364- 17 1.48 16 1.49 15 1.49 2 1.65
9 0.338 0.103 0.648- 5 1.49
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.272 0.319- 6 1.48
12 0.684 0.375 0.539- 6 1.49
13 0.113 0.516 0.728- 7 1.50
14 0.320 0.537 0.864- 7 1.49
15 0.432 0.725 0.326- 8 1.49
16 0.661 0.681 0.260- 8 1.49
17 0.608 0.708 0.493- 8 1.48
18 0.259 0.659 0.566- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460111060 0.260844810 0.493553240
0.529219220 0.493363760 0.373121610
0.307881930 0.349899350 0.700531590
0.324416980 0.608768120 0.617865330
0.324790870 0.235472120 0.582599770
0.582963790 0.349970770 0.431932740
0.262386190 0.504426060 0.731251820
0.557854440 0.655204340 0.363879990
0.338244310 0.102506880 0.648462700
0.206108900 0.239694240 0.492039460
0.639837120 0.272013350 0.319150340
0.683627700 0.374918070 0.539194530
0.113354570 0.515723650 0.727751780
0.319854000 0.537062450 0.864449000
0.431611950 0.724901500 0.326030480
0.660601970 0.680540020 0.259566610
0.607731810 0.707846760 0.493435030
0.259489380 0.659361810 0.566241780
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46011106 0.26084481 0.49355324
0.52921922 0.49336376 0.37312161
0.30788193 0.34989935 0.70053159
0.32441698 0.60876812 0.61786533
0.32479087 0.23547212 0.58259977
0.58296379 0.34997077 0.43193274
0.26238619 0.50442606 0.73125182
0.55785444 0.65520434 0.36387999
0.33824431 0.10250688 0.64846270
0.20610890 0.23969424 0.49203946
0.63983712 0.27201335 0.31915034
0.68362770 0.37491807 0.53919453
0.11335457 0.51572365 0.72775178
0.31985400 0.53706245 0.86444900
0.43161195 0.72490150 0.32603048
0.66060197 0.68054002 0.25956661
0.60773181 0.70784676 0.49343503
0.25948938 0.65936181 0.56624178
position of ions in cartesian coordinates (Angst):
4.60111060 2.60844810 4.93553240
5.29219220 4.93363760 3.73121610
3.07881930 3.49899350 7.00531590
3.24416980 6.08768120 6.17865330
3.24790870 2.35472120 5.82599770
5.82963790 3.49970770 4.31932740
2.62386190 5.04426060 7.31251820
5.57854440 6.55204340 3.63879990
3.38244310 1.02506880 6.48462700
2.06108900 2.39694240 4.92039460
6.39837120 2.72013350 3.19150340
6.83627700 3.74918070 5.39194530
1.13354570 5.15723650 7.27751780
3.19854000 5.37062450 8.64449000
4.31611950 7.24901500 3.26030480
6.60601970 6.80540020 2.59566610
6.07731810 7.07846760 4.93435030
2.59489380 6.59361810 5.66241780
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3641191E+03 (-0.1432245E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2674.15239845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00216796
eigenvalues EBANDS = -273.49849540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.11905846 eV
energy without entropy = 364.12122642 energy(sigma->0) = 364.11978111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3638970E+03 (-0.3537875E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2674.15239845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00500383
eigenvalues EBANDS = -637.40266449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.22206115 eV
energy without entropy = 0.21705732 energy(sigma->0) = 0.22039321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9631107E+02 (-0.9600043E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2674.15239845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02464367
eigenvalues EBANDS = -733.73337730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08901182 eV
energy without entropy = -96.11365548 energy(sigma->0) = -96.09722637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4161585E+01 (-0.4150809E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2674.15239845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02815630
eigenvalues EBANDS = -737.89847464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25059652 eV
energy without entropy = -100.27875282 energy(sigma->0) = -100.25998195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8126682E-01 (-0.8123111E-01)
number of electron 50.0000123 magnetization
augmentation part 2.6699813 magnetization
Broyden mixing:
rms(total) = 0.22194E+01 rms(broyden)= 0.22184E+01
rms(prec ) = 0.27317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2674.15239845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80373247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02783711
eigenvalues EBANDS = -737.97942227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33186334 eV
energy without entropy = -100.35970045 energy(sigma->0) = -100.34114238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8614814E+01 (-0.3094935E+01)
number of electron 50.0000105 magnetization
augmentation part 2.1086209 magnetization
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2777.50473078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54970142
PAW double counting = 3100.84167860 -3039.25204988
entropy T*S EENTRO = 0.03227495
eigenvalues EBANDS = -631.26264470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71704938 eV
energy without entropy = -91.74932433 energy(sigma->0) = -91.72780770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8415616E+00 (-0.1803111E+00)
number of electron 50.0000103 magnetization
augmentation part 2.0222061 magnetization
Broyden mixing:
rms(total) = 0.48415E+00 rms(broyden)= 0.48408E+00
rms(prec ) = 0.59298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1318 1.3952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2804.25283707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65348629
PAW double counting = 4720.30531751 -4658.82554455
entropy T*S EENTRO = 0.03151958
eigenvalues EBANDS = -605.66615051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87548774 eV
energy without entropy = -90.90700732 energy(sigma->0) = -90.88599427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3979431E+00 (-0.5474681E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0435881 magnetization
Broyden mixing:
rms(total) = 0.16876E+00 rms(broyden)= 0.16874E+00
rms(prec ) = 0.23391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
2.1711 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2819.85381065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90865066
PAW double counting = 5439.31403560 -5377.83777701
entropy T*S EENTRO = 0.02740469
eigenvalues EBANDS = -590.91476894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47754464 eV
energy without entropy = -90.50494933 energy(sigma->0) = -90.48667954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9649802E-01 (-0.1356365E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0483546 magnetization
Broyden mixing:
rms(total) = 0.44093E-01 rms(broyden)= 0.44066E-01
rms(prec ) = 0.90895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.3388 1.1349 1.1349 1.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2835.87806928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92528476
PAW double counting = 5730.94381497 -5669.52160952
entropy T*S EENTRO = 0.02564552
eigenvalues EBANDS = -575.75483407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38104662 eV
energy without entropy = -90.40669213 energy(sigma->0) = -90.38959512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7673608E-02 (-0.4304701E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0381362 magnetization
Broyden mixing:
rms(total) = 0.33700E-01 rms(broyden)= 0.33687E-01
rms(prec ) = 0.61407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
2.2561 2.2561 0.9729 1.2011 1.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2843.69646117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25963649
PAW double counting = 5764.54076123 -5703.13428783
entropy T*S EENTRO = 0.02582596
eigenvalues EBANDS = -568.24756870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37337301 eV
energy without entropy = -90.39919897 energy(sigma->0) = -90.38198166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5427227E-02 (-0.1609456E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0457573 magnetization
Broyden mixing:
rms(total) = 0.20082E-01 rms(broyden)= 0.20066E-01
rms(prec ) = 0.38812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
2.5247 2.2270 1.0289 1.0289 1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2845.79583610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22047339
PAW double counting = 5701.78585894 -5640.33285220
entropy T*S EENTRO = 0.02651010
eigenvalues EBANDS = -566.16167536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37880024 eV
energy without entropy = -90.40531033 energy(sigma->0) = -90.38763694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5320246E-03 (-0.5180446E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0423686 magnetization
Broyden mixing:
rms(total) = 0.12521E-01 rms(broyden)= 0.12518E-01
rms(prec ) = 0.25512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5535
2.7429 2.6591 0.9382 1.1882 1.1882 1.0791 1.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2848.70634035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34259509
PAW double counting = 5721.75301812 -5660.30760405
entropy T*S EENTRO = 0.02601029
eigenvalues EBANDS = -563.36573236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37933226 eV
energy without entropy = -90.40534255 energy(sigma->0) = -90.38800236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.4303463E-02 (-0.4495241E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0414944 magnetization
Broyden mixing:
rms(total) = 0.95982E-02 rms(broyden)= 0.95893E-02
rms(prec ) = 0.17016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
2.9890 2.2434 1.8763 1.1706 1.1706 0.9495 0.9504 0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2849.98877528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33815853
PAW double counting = 5704.28155467 -5642.82368422
entropy T*S EENTRO = 0.02559053
eigenvalues EBANDS = -562.09520097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38363572 eV
energy without entropy = -90.40922625 energy(sigma->0) = -90.39216590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2898051E-02 (-0.7365982E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0410127 magnetization
Broyden mixing:
rms(total) = 0.54364E-02 rms(broyden)= 0.54358E-02
rms(prec ) = 0.10299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6947
4.1575 2.5782 2.2097 1.1806 1.1806 1.0356 0.9208 0.9947 0.9947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.06073980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36900214
PAW double counting = 5712.07297443 -5650.61486967
entropy T*S EENTRO = 0.02556492
eigenvalues EBANDS = -561.05718679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38653377 eV
energy without entropy = -90.41209870 energy(sigma->0) = -90.39505541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2666492E-02 (-0.7067532E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0410290 magnetization
Broyden mixing:
rms(total) = 0.23049E-02 rms(broyden)= 0.23016E-02
rms(prec ) = 0.51629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7736
5.1904 2.7102 2.1980 1.3701 1.1649 1.1649 0.9200 1.0521 0.9825 0.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.63916988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36802699
PAW double counting = 5706.50727106 -5645.04775568
entropy T*S EENTRO = 0.02564084
eigenvalues EBANDS = -560.48193461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38920027 eV
energy without entropy = -90.41484111 energy(sigma->0) = -90.39774721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1734894E-02 (-0.1815268E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0412808 magnetization
Broyden mixing:
rms(total) = 0.20360E-02 rms(broyden)= 0.20354E-02
rms(prec ) = 0.36227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
5.6530 2.7732 2.3580 1.0071 1.0071 1.1873 1.1873 1.2697 1.2697 0.9330
0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.73793901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36323590
PAW double counting = 5706.78662112 -5645.32699012
entropy T*S EENTRO = 0.02570208
eigenvalues EBANDS = -560.38028613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39093516 eV
energy without entropy = -90.41663724 energy(sigma->0) = -90.39950252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9357691E-03 (-0.1000320E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0410818 magnetization
Broyden mixing:
rms(total) = 0.11046E-02 rms(broyden)= 0.11039E-02
rms(prec ) = 0.20088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8190
6.0936 2.8238 2.2693 1.9775 1.0059 1.0059 1.1893 1.1893 1.1550 1.1550
0.9394 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.82360892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36425513
PAW double counting = 5708.63589882 -5647.17736886
entropy T*S EENTRO = 0.02560775
eigenvalues EBANDS = -560.29537584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39187093 eV
energy without entropy = -90.41747868 energy(sigma->0) = -90.40040684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.6052296E-03 (-0.9454728E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0409610 magnetization
Broyden mixing:
rms(total) = 0.12479E-02 rms(broyden)= 0.12472E-02
rms(prec ) = 0.17103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9092
7.0245 3.5563 2.5944 2.1698 1.0240 1.0240 1.1080 1.1080 1.1771 1.1771
0.9898 0.9712 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.78804759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36052582
PAW double counting = 5708.21153111 -5646.75322861
entropy T*S EENTRO = 0.02555845
eigenvalues EBANDS = -560.32753634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39247616 eV
energy without entropy = -90.41803461 energy(sigma->0) = -90.40099564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1259321E-03 (-0.1118485E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0410010 magnetization
Broyden mixing:
rms(total) = 0.73486E-03 rms(broyden)= 0.73482E-03
rms(prec ) = 0.10105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9035
7.0840 3.6861 2.4713 2.3303 1.2455 1.2455 1.0033 1.0033 1.1716 1.1716
1.2732 0.9328 1.0413 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.77642126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35955758
PAW double counting = 5708.42696006 -5646.96851933
entropy T*S EENTRO = 0.02560015
eigenvalues EBANDS = -560.33850030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39260209 eV
energy without entropy = -90.41820224 energy(sigma->0) = -90.40113547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 534
total energy-change (2. order) :-0.1141528E-03 (-0.4071966E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0411479 magnetization
Broyden mixing:
rms(total) = 0.68688E-03 rms(broyden)= 0.68582E-03
rms(prec ) = 0.89609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
7.4829 4.3009 2.6470 2.4521 1.8386 1.1436 1.1436 0.9900 0.9900 1.1717
1.1717 1.0670 1.0670 0.9175 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.75363884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35858359
PAW double counting = 5707.82567415 -5646.36677159
entropy T*S EENTRO = 0.02565239
eigenvalues EBANDS = -560.36093695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39271624 eV
energy without entropy = -90.41836863 energy(sigma->0) = -90.40126704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3659356E-04 (-0.4085381E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0411240 magnetization
Broyden mixing:
rms(total) = 0.48223E-03 rms(broyden)= 0.48221E-03
rms(prec ) = 0.61389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9578
7.6174 4.6109 2.6910 2.6269 2.0714 1.1569 1.1569 0.9875 0.9875 1.1350
1.1350 1.1342 1.1342 0.9421 0.9421 0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.75547776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35891738
PAW double counting = 5707.89744611 -5646.43863962
entropy T*S EENTRO = 0.02563062
eigenvalues EBANDS = -560.35935057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39275284 eV
energy without entropy = -90.41838346 energy(sigma->0) = -90.40129638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1624655E-04 (-0.5164001E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0410807 magnetization
Broyden mixing:
rms(total) = 0.11088E-03 rms(broyden)= 0.11014E-03
rms(prec ) = 0.15502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
7.7044 4.8782 2.8686 2.5224 1.9417 1.1532 1.1532 0.9925 0.9925 1.2230
1.2230 1.2201 1.2201 1.0395 1.0395 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.75512658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35898809
PAW double counting = 5707.92727990 -5646.46849352
entropy T*S EENTRO = 0.02561366
eigenvalues EBANDS = -560.35975164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39276908 eV
energy without entropy = -90.41838274 energy(sigma->0) = -90.40130697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5363375E-05 (-0.1300522E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0410807 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.24356981
-Hartree energ DENC = -2851.75583442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35898420
PAW double counting = 5707.93324500 -5646.47448243
entropy T*S EENTRO = 0.02561200
eigenvalues EBANDS = -560.35901980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39277445 eV
energy without entropy = -90.41838644 energy(sigma->0) = -90.40131178
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6982 2 -79.6027 3 -79.5735 4 -79.6212 5 -93.1353
6 -93.0883 7 -92.9286 8 -92.6298 9 -39.6711 10 -39.6512
11 -39.6142 12 -39.6594 13 -39.5124 14 -39.4696 15 -39.6615
16 -39.5861 17 -39.5811 18 -43.9793
E-fermi : -5.7766 XC(G=0): -2.6640 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1833 2.00000
2 -23.9646 2.00000
3 -23.6090 2.00000
4 -23.3034 2.00000
5 -14.0658 2.00000
6 -13.2749 2.00000
7 -12.4929 2.00000
8 -11.4758 2.00000
9 -10.4645 2.00000
10 -9.8987 2.00000
11 -9.4176 2.00000
12 -9.1822 2.00000
13 -8.9824 2.00000
14 -8.7624 2.00000
15 -8.2278 2.00000
16 -8.0548 2.00000
17 -7.8418 2.00000
18 -7.5106 2.00000
19 -7.2134 2.00000
20 -6.9030 2.00000
21 -6.6652 2.00000
22 -6.4072 2.00008
23 -6.2827 2.00202
24 -6.0615 2.06170
25 -5.9189 1.92766
26 -0.0757 0.00000
27 0.2048 0.00000
28 0.5711 0.00000
29 0.6250 0.00000
30 0.7508 0.00000
31 1.1466 0.00000
32 1.4436 0.00000
33 1.5216 0.00000
34 1.6476 0.00000
35 1.6810 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1838 2.00000
2 -23.9652 2.00000
3 -23.6095 2.00000
4 -23.3039 2.00000
5 -14.0661 2.00000
6 -13.2752 2.00000
7 -12.4934 2.00000
8 -11.4763 2.00000
9 -10.4635 2.00000
10 -9.8998 2.00000
11 -9.4196 2.00000
12 -9.1820 2.00000
13 -8.9817 2.00000
14 -8.7632 2.00000
15 -8.2285 2.00000
16 -8.0552 2.00000
17 -7.8425 2.00000
18 -7.5105 2.00000
19 -7.2151 2.00000
20 -6.9045 2.00000
21 -6.6659 2.00000
22 -6.4085 2.00007
23 -6.2839 2.00196
24 -6.0565 2.06359
25 -5.9256 1.94919
26 0.0630 0.00000
27 0.2768 0.00000
28 0.5089 0.00000
29 0.6061 0.00000
30 0.7382 0.00000
31 0.9607 0.00000
32 1.2794 0.00000
33 1.4466 0.00000
34 1.6646 0.00000
35 1.7352 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1839 2.00000
2 -23.9653 2.00000
3 -23.6094 2.00000
4 -23.3039 2.00000
5 -14.0657 2.00000
6 -13.2751 2.00000
7 -12.4944 2.00000
8 -11.4765 2.00000
9 -10.4616 2.00000
10 -9.9000 2.00000
11 -9.4205 2.00000
12 -9.1844 2.00000
13 -8.9814 2.00000
14 -8.7594 2.00000
15 -8.2286 2.00000
16 -8.0581 2.00000
17 -7.8437 2.00000
18 -7.5126 2.00000
19 -7.2130 2.00000
20 -6.9070 2.00000
21 -6.6644 2.00000
22 -6.4086 2.00007
23 -6.2777 2.00226
24 -6.0635 2.06089
25 -5.9175 1.92295
26 -0.0336 0.00000
27 0.2576 0.00000
28 0.4911 0.00000
29 0.6543 0.00000
30 0.9294 0.00000
31 1.0327 0.00000
32 1.1240 0.00000
33 1.5727 0.00000
34 1.6155 0.00000
35 1.7010 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1840 2.00000
2 -23.9652 2.00000
3 -23.6094 2.00000
4 -23.3038 2.00000
5 -14.0661 2.00000
6 -13.2749 2.00000
7 -12.4935 2.00000
8 -11.4764 2.00000
9 -10.4645 2.00000
10 -9.8991 2.00000
11 -9.4184 2.00000
12 -9.1835 2.00000
13 -8.9810 2.00000
14 -8.7644 2.00000
15 -8.2262 2.00000
16 -8.0570 2.00000
17 -7.8421 2.00000
18 -7.5114 2.00000
19 -7.2159 2.00000
20 -6.9030 2.00000
21 -6.6645 2.00000
22 -6.4079 2.00008
23 -6.2837 2.00197
24 -6.0627 2.06121
25 -5.9196 1.93005
26 -0.0268 0.00000
27 0.2245 0.00000
28 0.5201 0.00000
29 0.6779 0.00000
30 0.7581 0.00000
31 1.1034 0.00000
32 1.2622 0.00000
33 1.5152 0.00000
34 1.5329 0.00000
35 1.7539 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1838 2.00000
2 -23.9652 2.00000
3 -23.6094 2.00000
4 -23.3039 2.00000
5 -14.0657 2.00000
6 -13.2750 2.00000
7 -12.4944 2.00000
8 -11.4767 2.00000
9 -10.4602 2.00000
10 -9.9006 2.00000
11 -9.4221 2.00000
12 -9.1836 2.00000
13 -8.9801 2.00000
14 -8.7598 2.00000
15 -8.2289 2.00000
16 -8.0580 2.00000
17 -7.8439 2.00000
18 -7.5119 2.00000
19 -7.2138 2.00000
20 -6.9077 2.00000
21 -6.6642 2.00000
22 -6.4089 2.00007
23 -6.2783 2.00223
24 -6.0578 2.06311
25 -5.9234 1.94228
26 0.0887 0.00000
27 0.3032 0.00000
28 0.5259 0.00000
29 0.6344 0.00000
30 0.8077 0.00000
31 1.0185 0.00000
32 1.1967 0.00000
33 1.3476 0.00000
34 1.4428 0.00000
35 1.6655 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1838 2.00000
2 -23.9651 2.00000
3 -23.6095 2.00000
4 -23.3039 2.00000
5 -14.0658 2.00000
6 -13.2748 2.00000
7 -12.4946 2.00000
8 -11.4766 2.00000
9 -10.4612 2.00000
10 -9.9000 2.00000
11 -9.4209 2.00000
12 -9.1852 2.00000
13 -8.9792 2.00000
14 -8.7609 2.00000
15 -8.2264 2.00000
16 -8.0598 2.00000
17 -7.8433 2.00000
18 -7.5127 2.00000
19 -7.2147 2.00000
20 -6.9062 2.00000
21 -6.6630 2.00000
22 -6.4087 2.00007
23 -6.2781 2.00224
24 -6.0640 2.06069
25 -5.9174 1.92258
26 -0.0218 0.00000
27 0.2649 0.00000
28 0.5704 0.00000
29 0.6674 0.00000
30 0.8539 0.00000
31 1.0485 0.00000
32 1.2687 0.00000
33 1.3746 0.00000
34 1.5493 0.00000
35 1.6328 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1838 2.00000
2 -23.9652 2.00000
3 -23.6094 2.00000
4 -23.3039 2.00000
5 -14.0661 2.00000
6 -13.2749 2.00000
7 -12.4937 2.00000
8 -11.4763 2.00000
9 -10.4631 2.00000
10 -9.8997 2.00000
11 -9.4198 2.00000
12 -9.1827 2.00000
13 -8.9798 2.00000
14 -8.7646 2.00000
15 -8.2264 2.00000
16 -8.0570 2.00000
17 -7.8422 2.00000
18 -7.5105 2.00000
19 -7.2168 2.00000
20 -6.9038 2.00000
21 -6.6646 2.00000
22 -6.4085 2.00007
23 -6.2842 2.00195
24 -6.0567 2.06352
25 -5.9257 1.94949
26 0.0673 0.00000
27 0.2916 0.00000
28 0.5568 0.00000
29 0.6414 0.00000
30 0.7993 0.00000
31 1.0318 0.00000
32 1.2395 0.00000
33 1.3697 0.00000
34 1.4734 0.00000
35 1.6635 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1834 2.00000
2 -23.9648 2.00000
3 -23.6090 2.00000
4 -23.3034 2.00000
5 -14.0657 2.00000
6 -13.2746 2.00000
7 -12.4944 2.00000
8 -11.4763 2.00000
9 -10.4596 2.00000
10 -9.9004 2.00000
11 -9.4220 2.00000
12 -9.1841 2.00000
13 -8.9778 2.00000
14 -8.7608 2.00000
15 -8.2261 2.00000
16 -8.0593 2.00000
17 -7.8432 2.00000
18 -7.5112 2.00000
19 -7.2152 2.00000
20 -6.9065 2.00000
21 -6.6623 2.00000
22 -6.4087 2.00007
23 -6.2781 2.00224
24 -6.0576 2.06317
25 -5.9228 1.94045
26 0.0850 0.00000
27 0.3080 0.00000
28 0.5437 0.00000
29 0.6661 0.00000
30 0.8975 0.00000
31 1.0949 0.00000
32 1.2237 0.00000
33 1.3490 0.00000
34 1.3913 0.00000
35 1.6820 0.00000
--------------------------------------------------------------------------------------------------------
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
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.032 -0.013 0.006 0.040 0.017 -0.008
-16.767 20.574 0.040 0.017 -0.008 -0.051 -0.021 0.010
-0.032 0.040 -10.251 0.027 -0.049 12.663 -0.036 0.066
-0.013 0.017 0.027 -10.260 0.067 -0.036 12.675 -0.089
0.006 -0.008 -0.049 0.067 -10.335 0.066 -0.089 12.775
0.040 -0.051 12.663 -0.036 0.066 -15.562 0.048 -0.088
0.017 -0.021 -0.036 12.675 -0.089 0.048 -15.577 0.119
-0.008 0.010 0.066 -0.089 12.775 -0.088 0.119 -15.712
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.108 0.046 -0.020 0.043 0.019 -0.008
0.580 0.139 0.101 0.043 -0.020 0.019 0.008 -0.004
0.108 0.101 2.281 -0.052 0.098 0.285 -0.036 0.067
0.046 0.043 -0.052 2.304 -0.138 -0.036 0.297 -0.092
-0.020 -0.020 0.098 -0.138 2.448 0.067 -0.092 0.398
0.043 0.019 0.285 -0.036 0.067 0.040 -0.010 0.019
0.019 0.008 -0.036 0.297 -0.092 -0.010 0.045 -0.026
-0.008 -0.004 0.067 -0.092 0.398 0.019 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -87.68941 934.07749 32.85341 24.34630 -157.70776 -616.00126
Hartree 671.59107 1374.27563 805.89573 14.82861 -77.41312 -458.27961
E(xc) -204.17592 -203.52467 -204.31088 -0.01439 -0.26150 -0.25826
Local -1166.13724 -2863.95057 -1426.73330 -43.42233 221.54095 1068.60941
n-local 15.54965 16.85693 16.93966 -0.48593 -0.37527 0.75662
augment 7.53596 6.58795 7.63174 0.40835 0.74812 -0.07541
Kinetic 752.60626 725.01372 757.05710 4.33349 13.53112 5.01216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1865677 -3.1304676 -3.1334830 -0.0058836 0.0625385 -0.2363552
in kB -5.1054466 -5.0155643 -5.0203955 -0.0094266 0.1001977 -0.3786829
external PRESSURE = -5.0471354 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.421E+02 0.160E+03 0.521E+02 0.446E+02 -.173E+03 -.575E+02 -.256E+01 0.129E+02 0.542E+01 0.220E-04 -.697E-03 -.159E-03
-.148E+02 -.398E+02 0.129E+03 -.135E+01 0.360E+02 -.139E+03 0.162E+02 0.356E+01 0.986E+01 -.255E-03 0.758E-04 -.168E-03
0.485E+02 0.849E+02 -.161E+03 -.424E+02 -.932E+02 0.178E+03 -.603E+01 0.800E+01 -.172E+02 -.374E-03 0.406E-04 0.177E-04
-.110E+02 -.156E+03 -.479E+01 0.492E+02 0.156E+03 0.479E+01 -.383E+02 0.442E+00 -.913E-03 -.366E-03 0.524E-03 0.103E-03
0.986E+02 0.144E+03 0.448E+01 -.101E+03 -.147E+03 -.503E+01 0.252E+01 0.268E+01 0.718E+00 0.429E-04 -.323E-03 -.262E-03
-.157E+03 0.632E+02 0.332E+02 0.161E+03 -.639E+02 -.336E+02 -.401E+01 0.747E+00 0.367E+00 -.120E-03 -.265E-03 0.152E-04
0.973E+02 -.574E+02 -.135E+03 -.996E+02 0.591E+02 0.137E+03 0.216E+01 -.155E+01 -.197E+01 -.318E-03 0.178E-03 0.246E-03
-.488E+02 -.142E+03 0.494E+02 0.501E+02 0.146E+03 -.493E+02 -.142E+01 -.332E+01 0.260E-01 -.808E-04 0.197E-03 -.266E-04
0.456E+01 0.454E+02 -.203E+02 -.427E+01 -.482E+02 0.217E+02 -.296E+00 0.284E+01 -.140E+01 -.299E-04 -.103E-03 -.247E-04
0.441E+02 0.154E+02 0.272E+02 -.465E+02 -.153E+02 -.291E+02 0.248E+01 -.829E-01 0.190E+01 -.499E-04 -.396E-04 -.135E-04
-.294E+02 0.280E+02 0.363E+02 0.307E+02 -.298E+02 -.388E+02 -.121E+01 0.168E+01 0.244E+01 0.404E-04 -.106E-03 -.173E-04
-.450E+02 0.117E+01 -.267E+02 0.471E+02 -.660E+00 0.290E+02 -.211E+01 -.514E+00 -.226E+01 0.761E-04 -.357E-04 0.331E-04
0.496E+02 -.843E+01 -.124E+02 -.527E+02 0.863E+01 0.124E+02 0.309E+01 -.220E+00 0.566E-01 -.271E-04 0.241E-04 0.105E-04
-.654E+01 -.151E+02 -.472E+02 0.776E+01 0.158E+02 0.500E+02 -.124E+01 -.692E+00 -.287E+01 -.328E-04 0.465E-04 0.302E-04
0.239E+02 -.302E+02 0.211E+02 -.266E+02 0.316E+02 -.219E+02 0.261E+01 -.146E+01 0.799E+00 -.262E-04 0.840E-04 0.130E-04
-.299E+02 -.185E+02 0.302E+02 0.321E+02 0.191E+02 -.325E+02 -.216E+01 -.537E+00 0.219E+01 0.211E-04 0.718E-04 -.380E-04
-.244E+02 -.286E+02 -.238E+02 0.255E+02 0.297E+02 0.267E+02 -.103E+01 -.112E+01 -.276E+01 -.218E-04 0.847E-04 0.987E-05
0.679E+02 -.645E+02 0.488E+02 -.731E+02 0.689E+02 -.533E+02 0.533E+01 -.443E+01 0.450E+01 -.175E-03 0.171E-03 -.935E-04
-----------------------------------------------------------------------------------------------
0.260E+02 -.189E+02 0.185E+00 -.711E-13 -.995E-13 0.284E-13 -.260E+02 0.189E+02 -.187E+00 -.167E-02 -.726E-04 -.324E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60111 2.60845 4.93553 -0.048301 0.016949 -0.003166
5.29219 4.93364 3.73122 -0.005050 -0.218246 0.016161
3.07882 3.49899 7.00532 0.103272 -0.337548 -0.288442
3.24417 6.08768 6.17865 -0.040601 0.066123 0.000162
3.24791 2.35472 5.82600 0.001567 0.206043 0.166982
5.82964 3.49971 4.31933 -0.071636 0.005077 -0.021357
2.62386 5.04426 7.31252 -0.118620 0.138661 0.118329
5.57854 6.55204 3.63880 -0.077878 0.095763 0.030913
3.38244 1.02507 6.48463 -0.008358 0.087821 -0.001920
2.06109 2.39694 4.92039 0.047484 -0.001305 0.002130
6.39837 2.72013 3.19150 0.044824 -0.030695 -0.014257
6.83628 3.74918 5.39195 -0.002601 0.000150 0.006290
1.13355 5.15724 7.27752 0.033629 -0.017569 0.041460
3.19854 5.37062 8.64449 -0.029158 0.018477 -0.059870
4.31612 7.24902 3.26030 -0.021884 -0.033726 0.006638
6.60602 6.80540 2.59567 0.077210 0.033323 -0.123467
6.07732 7.07847 4.93435 0.040584 0.042256 0.114177
2.59489 6.59362 5.66242 0.075517 -0.071554 0.009238
-----------------------------------------------------------------------------------
total drift: 0.014883 0.004588 -0.002266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3927744466 eV
energy without entropy= -90.4183864424 energy(sigma->0) = -90.40131178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.219
2 1.235 2.973 0.005 4.213
3 1.237 2.971 0.005 4.213
4 1.245 2.944 0.010 4.199
5 0.669 0.950 0.303 1.922
6 0.669 0.958 0.310 1.937
7 0.674 0.961 0.299 1.935
8 0.688 0.983 0.205 1.876
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.667
User time (sec): 160.679
System time (sec): 0.988
Elapsed time (sec): 161.851
Maximum memory used (kb): 889760.
Average memory used (kb): N/A
Minor page faults: 154423
Major page faults: 0
Voluntary context switches: 4996