./iterations/neb0_image01_iter205_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 06:03:30
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 0.464 0.257 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.324 0.375 0.676- 5 1.64 7 1.65
4 0.269 0.638 0.627- 18 0.97 7 1.65
5 0.327 0.251 0.568- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.539 0.640 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.329 0.123 0.644- 5 1.48
10 0.210 0.259 0.477- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.109 0.494 0.751- 7 1.49
14 0.324 0.542 0.862- 7 1.49
15 0.403 0.679 0.314- 8 1.49
16 0.643 0.707 0.277- 8 1.49
17 0.555 0.685 0.503- 8 1.50
18 0.357 0.676 0.611- 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)
0.463833510 0.256574190 0.477821000
0.556447580 0.476914700 0.351003850
0.323561390 0.374558510 0.676226610
0.269118830 0.638400870 0.627096980
0.327320580 0.251017200 0.568405500
0.596987720 0.336924430 0.426516870
0.254922050 0.512820800 0.733393640
0.539053730 0.640272670 0.360856150
0.328652520 0.123304510 0.644142270
0.210216610 0.259453420 0.476854050
0.665680740 0.250330610 0.327806340
0.683787180 0.368538210 0.543334720
0.108604460 0.494263980 0.750733220
0.324183790 0.541853840 0.861775910
0.403071280 0.678617780 0.313864410
0.642505080 0.707343390 0.277255460
0.554985920 0.685049930 0.503370670
0.357152930 0.676278770 0.610600230
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)
0.46383351 0.25657419 0.47782100
0.55644758 0.47691470 0.35100385
0.32356139 0.37455851 0.67622661
0.26911883 0.63840087 0.62709698
0.32732058 0.25101720 0.56840550
0.59698772 0.33692443 0.42651687
0.25492205 0.51282080 0.73339364
0.53905373 0.64027267 0.36085615
0.32865252 0.12330451 0.64414227
0.21021661 0.25945342 0.47685405
0.66568074 0.25033061 0.32780634
0.68378718 0.36853821 0.54333472
0.10860446 0.49426398 0.75073322
0.32418379 0.54185384 0.86177591
0.40307128 0.67861778 0.31386441
0.64250508 0.70734339 0.27725546
0.55498592 0.68504993 0.50337067
0.35715293 0.67627877 0.61060023
position of ions in cartesian coordinates (Angst):
4.63833510 2.56574190 4.77821000
5.56447580 4.76914700 3.51003850
3.23561390 3.74558510 6.76226610
2.69118830 6.38400870 6.27096980
3.27320580 2.51017200 5.68405500
5.96987720 3.36924430 4.26516870
2.54922050 5.12820800 7.33393640
5.39053730 6.40272670 3.60856150
3.28652520 1.23304510 6.44142270
2.10216610 2.59453420 4.76854050
6.65680740 2.50330610 3.27806340
6.83787180 3.68538210 5.43334720
1.08604460 4.94263980 7.50733220
3.24183790 5.41853840 8.61775910
4.03071280 6.78617780 3.13864410
6.42505080 7.07343390 2.77255460
5.54985920 6.85049930 5.03370670
3.57152930 6.76278770 6.10600230
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4064 (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 : 624
total energy-change (2. order) : 0.3657655E+03 (-0.1430020E+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 = 837.92120361
-Hartree energ DENC = -2632.17907295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86204013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00129633
eigenvalues EBANDS = -272.56480635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.76547876 eV
energy without entropy = 365.76418243 energy(sigma->0) = 365.76504665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3625370E+03 (-0.3495288E+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 = 837.92120361
-Hartree energ DENC = -2632.17907295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86204013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00201944
eigenvalues EBANDS = -635.10253855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22846967 eV
energy without entropy = 3.22645023 energy(sigma->0) = 3.22779653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9866501E+02 (-0.9832069E+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 = 837.92120361
-Hartree energ DENC = -2632.17907295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86204013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02115576
eigenvalues EBANDS = -733.78668687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43654233 eV
energy without entropy = -95.45769809 energy(sigma->0) = -95.44359425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4798042E+01 (-0.4786329E+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 = 837.92120361
-Hartree energ DENC = -2632.17907295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86204013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03128569
eigenvalues EBANDS = -738.59485891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23458444 eV
energy without entropy = -100.26587013 energy(sigma->0) = -100.24501300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9573199E-01 (-0.9568209E-01)
number of electron 49.9999921 magnetization
augmentation part 2.6721424 magnetization
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2632.17907295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86204013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03084506
eigenvalues EBANDS = -738.69015028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33031643 eV
energy without entropy = -100.36116149 energy(sigma->0) = -100.34059812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8635522E+01 (-0.3091024E+01)
number of electron 49.9999932 magnetization
augmentation part 2.1095299 magnetization
Broyden mixing:
rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2735.12063239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63581491
PAW double counting = 3108.40878435 -3046.82399713
entropy T*S EENTRO = 0.02469125
eigenvalues EBANDS = -632.37581012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69479432 eV
energy without entropy = -91.71948557 energy(sigma->0) = -91.70302473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8079962E+00 (-0.1831905E+00)
number of electron 49.9999933 magnetization
augmentation part 2.0225048 magnetization
Broyden mixing:
rms(total) = 0.48405E+00 rms(broyden)= 0.48398E+00
rms(prec ) = 0.58901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
1.1413 1.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2761.30473337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73293487
PAW double counting = 4738.41584171 -4676.94311838
entropy T*S EENTRO = 0.02256902
eigenvalues EBANDS = -607.36664676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88679810 eV
energy without entropy = -90.90936713 energy(sigma->0) = -90.89432111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3758944E+00 (-0.5533309E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0455547 magnetization
Broyden mixing:
rms(total) = 0.16698E+00 rms(broyden)= 0.16697E+00
rms(prec ) = 0.22607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2028 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2776.15350760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97252165
PAW double counting = 5458.51382881 -5397.04293960
entropy T*S EENTRO = 0.02013457
eigenvalues EBANDS = -593.37729638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51090374 eV
energy without entropy = -90.53103831 energy(sigma->0) = -90.51761526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8220752E-01 (-0.1327467E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0489612 magnetization
Broyden mixing:
rms(total) = 0.42291E-01 rms(broyden)= 0.42269E-01
rms(prec ) = 0.83280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.3896 1.1100 1.1100 1.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2791.91106957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99589021
PAW double counting = 5765.80820208 -5704.39292560
entropy T*S EENTRO = 0.01905687
eigenvalues EBANDS = -578.50420501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42869622 eV
energy without entropy = -90.44775309 energy(sigma->0) = -90.43504851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4489147E-02 (-0.4721700E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0378439 magnetization
Broyden mixing:
rms(total) = 0.32266E-01 rms(broyden)= 0.32251E-01
rms(prec ) = 0.53774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.2833 2.2833 0.9253 1.1303 1.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2800.60995282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36883418
PAW double counting = 5803.79533207 -5742.39534460
entropy T*S EENTRO = 0.01837820
eigenvalues EBANDS = -570.15780891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42420707 eV
energy without entropy = -90.44258527 energy(sigma->0) = -90.43033314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4096326E-02 (-0.7902929E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0414070 magnetization
Broyden mixing:
rms(total) = 0.12021E-01 rms(broyden)= 0.12018E-01
rms(prec ) = 0.30484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.6615 1.9609 1.0052 1.2341 1.2215 1.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2801.21615773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29681519
PAW double counting = 5745.93675753 -5684.50118474
entropy T*S EENTRO = 0.01805017
eigenvalues EBANDS = -569.51893861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42830340 eV
energy without entropy = -90.44635356 energy(sigma->0) = -90.43432012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3374728E-02 (-0.6509814E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0451467 magnetization
Broyden mixing:
rms(total) = 0.13224E-01 rms(broyden)= 0.13215E-01
rms(prec ) = 0.23084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5084
2.6039 2.6039 0.9526 1.1253 1.1253 1.0738 1.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2803.70325109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37666162
PAW double counting = 5749.14201891 -5687.69650204
entropy T*S EENTRO = 0.01763153
eigenvalues EBANDS = -567.12459185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43167812 eV
energy without entropy = -90.44930965 energy(sigma->0) = -90.43755530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2430832E-02 (-0.1630618E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0431103 magnetization
Broyden mixing:
rms(total) = 0.75065E-02 rms(broyden)= 0.75047E-02
rms(prec ) = 0.14528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
3.2368 2.5737 1.9259 0.9269 1.0875 1.0875 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2804.65959257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37419302
PAW double counting = 5734.37512056 -5672.92853539
entropy T*S EENTRO = 0.01755550
eigenvalues EBANDS = -566.16920488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43410895 eV
energy without entropy = -90.45166446 energy(sigma->0) = -90.43996079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3193272E-02 (-0.1480844E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0417322 magnetization
Broyden mixing:
rms(total) = 0.69573E-02 rms(broyden)= 0.69541E-02
rms(prec ) = 0.10175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7020
4.3347 2.4194 2.4194 1.1520 1.1520 1.0527 0.8806 0.9536 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.08362698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40850841
PAW double counting = 5742.85234824 -5681.40569970
entropy T*S EENTRO = 0.01735710
eigenvalues EBANDS = -564.78254410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43730223 eV
energy without entropy = -90.45465933 energy(sigma->0) = -90.44308793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1591678E-02 (-0.2951130E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0409105 magnetization
Broyden mixing:
rms(total) = 0.55267E-02 rms(broyden)= 0.55259E-02
rms(prec ) = 0.78240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
4.8518 2.5003 2.5003 1.0657 1.0657 1.1490 1.1129 1.1129 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.58298209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42260255
PAW double counting = 5746.09214890 -5684.64758715
entropy T*S EENTRO = 0.01724819
eigenvalues EBANDS = -564.29667911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43889391 eV
energy without entropy = -90.45614209 energy(sigma->0) = -90.44464330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1384013E-02 (-0.1105817E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0431623 magnetization
Broyden mixing:
rms(total) = 0.38635E-02 rms(broyden)= 0.38573E-02
rms(prec ) = 0.53993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
5.9096 2.8421 2.5864 1.7798 1.0268 1.0268 1.1134 1.1134 0.9772 0.9772
0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.48395130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40687015
PAW double counting = 5739.78354270 -5678.33460111
entropy T*S EENTRO = 0.01723833
eigenvalues EBANDS = -564.38573151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44027792 eV
energy without entropy = -90.45751625 energy(sigma->0) = -90.44602403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8140476E-03 (-0.1437880E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0431029 magnetization
Broyden mixing:
rms(total) = 0.33510E-02 rms(broyden)= 0.33508E-02
rms(prec ) = 0.41806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8665
6.4419 3.0569 2.3282 2.3282 1.0293 1.0293 1.1322 1.1322 1.0225 1.0225
0.9950 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.53993934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40512194
PAW double counting = 5740.67580640 -5679.22776251
entropy T*S EENTRO = 0.01725548
eigenvalues EBANDS = -564.32792874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44109197 eV
energy without entropy = -90.45834744 energy(sigma->0) = -90.44684379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3271039E-03 (-0.8449813E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0430341 magnetization
Broyden mixing:
rms(total) = 0.18500E-02 rms(broyden)= 0.18494E-02
rms(prec ) = 0.23566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9489
6.9952 3.5608 2.5048 2.3097 1.7829 1.0633 1.0633 1.1353 1.1353 1.0081
1.0081 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.48739447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40048274
PAW double counting = 5741.19333664 -5679.74450137
entropy T*S EENTRO = 0.01723157
eigenvalues EBANDS = -564.37692898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44141907 eV
energy without entropy = -90.45865064 energy(sigma->0) = -90.44716293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1801099E-03 (-0.9884478E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0422134 magnetization
Broyden mixing:
rms(total) = 0.10079E-02 rms(broyden)= 0.10060E-02
rms(prec ) = 0.12574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
7.2293 4.0413 2.6392 2.1210 1.8287 1.0510 1.0510 1.1093 1.1093 1.1029
1.1029 0.9785 0.8463 0.7729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.56212854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40588730
PAW double counting = 5745.42313104 -5683.97557773
entropy T*S EENTRO = 0.01721794
eigenvalues EBANDS = -564.30648401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44159918 eV
energy without entropy = -90.45881712 energy(sigma->0) = -90.44733849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2713269E-04 (-0.9165230E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0422409 magnetization
Broyden mixing:
rms(total) = 0.99644E-03 rms(broyden)= 0.99634E-03
rms(prec ) = 0.12064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
7.3713 4.0364 2.6176 2.1171 2.1171 1.0903 1.0903 1.1550 1.1550 1.1952
1.1952 0.9891 0.8831 0.8260 0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.55043325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40523884
PAW double counting = 5744.82504560 -5683.37741741
entropy T*S EENTRO = 0.01722984
eigenvalues EBANDS = -564.31764474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44162631 eV
energy without entropy = -90.45885615 energy(sigma->0) = -90.44736959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3795046E-04 (-0.7658476E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0423102 magnetization
Broyden mixing:
rms(total) = 0.69811E-03 rms(broyden)= 0.69801E-03
rms(prec ) = 0.88172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
7.5127 4.2526 2.6483 2.6483 2.0876 1.0884 1.0884 1.0665 1.0665 1.2956
1.1411 1.1411 0.9038 0.8986 0.8986 0.8004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.54143297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40503520
PAW double counting = 5743.55317271 -5682.10556740
entropy T*S EENTRO = 0.01724148
eigenvalues EBANDS = -564.32646809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44166426 eV
energy without entropy = -90.45890575 energy(sigma->0) = -90.44741142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1095624E-04 (-0.5361279E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0423795 magnetization
Broyden mixing:
rms(total) = 0.27454E-03 rms(broyden)= 0.27432E-03
rms(prec ) = 0.34481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9188
7.6559 4.6354 2.8607 2.7061 2.0625 1.5965 1.1536 1.1536 1.0946 1.0946
1.1279 1.1279 0.9213 0.9213 0.8857 0.8857 0.7354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.52837645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40430631
PAW double counting = 5743.01387199 -5681.56607524
entropy T*S EENTRO = 0.01723246
eigenvalues EBANDS = -564.33898909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44167522 eV
energy without entropy = -90.45890767 energy(sigma->0) = -90.44741937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.3801119E-05 (-0.5049540E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0423795 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.92120361
-Hartree energ DENC = -2806.52263431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40393241
PAW double counting = 5742.92160887 -5681.47367020
entropy T*S EENTRO = 0.01722430
eigenvalues EBANDS = -564.34449490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44167902 eV
energy without entropy = -90.45890332 energy(sigma->0) = -90.44742045
--------------------------------------------------------------------------------------------------------
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 -79.7106 2 -79.7507 3 -79.6628 4 -79.6021 5 -93.1101
6 -93.1249 7 -92.9534 8 -92.9119 9 -39.6480 10 -39.6433
11 -39.6725 12 -39.6530 13 -39.6155 14 -39.5622 15 -39.8082
16 -39.8498 17 -39.9664 18 -43.8750
E-fermi : -5.8162 XC(G=0): -2.6580 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0218 2.00000
3 -23.6892 2.00000
4 -23.3617 2.00000
5 -14.1326 2.00000
6 -13.4119 2.00000
7 -12.6600 2.00000
8 -11.6224 2.00000
9 -10.6186 2.00000
10 -9.7272 2.00000
11 -9.4768 2.00000
12 -9.2580 2.00000
13 -9.0558 2.00000
14 -8.6117 2.00000
15 -8.4639 2.00000
16 -8.2233 2.00000
17 -7.9478 2.00000
18 -7.7732 2.00000
19 -7.1491 2.00000
20 -6.8952 2.00000
21 -6.7598 2.00000
22 -6.5723 2.00000
23 -6.3296 2.00171
24 -6.2130 2.01685
25 -5.9766 1.98105
26 -0.0231 0.00000
27 0.0368 0.00000
28 0.5323 0.00000
29 0.6598 0.00000
30 0.7176 0.00000
31 1.0845 0.00000
32 1.3676 0.00000
33 1.4960 0.00000
34 1.6419 0.00000
35 1.6441 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0223 2.00000
3 -23.6897 2.00000
4 -23.3621 2.00000
5 -14.1328 2.00000
6 -13.4121 2.00000
7 -12.6606 2.00000
8 -11.6227 2.00000
9 -10.6181 2.00000
10 -9.7269 2.00000
11 -9.4794 2.00000
12 -9.2583 2.00000
13 -9.0556 2.00000
14 -8.6121 2.00000
15 -8.4640 2.00000
16 -8.2230 2.00000
17 -7.9488 2.00000
18 -7.7740 2.00000
19 -7.1513 2.00000
20 -6.8970 2.00000
21 -6.7604 2.00000
22 -6.5734 2.00000
23 -6.3320 2.00162
24 -6.2072 2.01844
25 -5.9822 1.99456
26 0.0074 0.00000
27 0.1309 0.00000
28 0.5809 0.00000
29 0.6711 0.00000
30 0.7723 0.00000
31 0.9253 0.00000
32 1.2370 0.00000
33 1.4296 0.00000
34 1.6184 0.00000
35 1.6942 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0223 2.00000
3 -23.6897 2.00000
4 -23.3621 2.00000
5 -14.1325 2.00000
6 -13.4120 2.00000
7 -12.6614 2.00000
8 -11.6230 2.00000
9 -10.6165 2.00000
10 -9.7280 2.00000
11 -9.4775 2.00000
12 -9.2587 2.00000
13 -9.0556 2.00000
14 -8.6105 2.00000
15 -8.4675 2.00000
16 -8.2252 2.00000
17 -7.9519 2.00000
18 -7.7733 2.00000
19 -7.1482 2.00000
20 -6.8974 2.00000
21 -6.7645 2.00000
22 -6.5716 2.00000
23 -6.3261 2.00185
24 -6.2133 2.01676
25 -5.9719 1.96863
26 -0.0071 0.00000
27 0.0745 0.00000
28 0.5022 0.00000
29 0.6534 0.00000
30 0.9601 0.00000
31 0.9698 0.00000
32 1.0704 0.00000
33 1.4030 0.00000
34 1.5685 0.00000
35 1.7109 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0224 2.00000
3 -23.6897 2.00000
4 -23.3620 2.00000
5 -14.1329 2.00000
6 -13.4118 2.00000
7 -12.6606 2.00000
8 -11.6232 2.00000
9 -10.6184 2.00000
10 -9.7278 2.00000
11 -9.4779 2.00000
12 -9.2600 2.00000
13 -9.0540 2.00000
14 -8.6104 2.00000
15 -8.4646 2.00000
16 -8.2250 2.00000
17 -7.9491 2.00000
18 -7.7737 2.00000
19 -7.1507 2.00000
20 -6.8936 2.00000
21 -6.7610 2.00000
22 -6.5720 2.00000
23 -6.3319 2.00162
24 -6.2150 2.01630
25 -5.9771 1.98243
26 0.0019 0.00000
27 0.1535 0.00000
28 0.4734 0.00000
29 0.6660 0.00000
30 0.7778 0.00000
31 1.0074 0.00000
32 1.1604 0.00000
33 1.4083 0.00000
34 1.5922 0.00000
35 1.6771 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0223 2.00000
3 -23.6897 2.00000
4 -23.3621 2.00000
5 -14.1325 2.00000
6 -13.4119 2.00000
7 -12.6615 2.00000
8 -11.6229 2.00000
9 -10.6159 2.00000
10 -9.7273 2.00000
11 -9.4796 2.00000
12 -9.2586 2.00000
13 -9.0549 2.00000
14 -8.6104 2.00000
15 -8.4672 2.00000
16 -8.2245 2.00000
17 -7.9523 2.00000
18 -7.7733 2.00000
19 -7.1500 2.00000
20 -6.8980 2.00000
21 -6.7640 2.00000
22 -6.5719 2.00000
23 -6.3279 2.00178
24 -6.2069 2.01852
25 -5.9764 1.98066
26 0.0250 0.00000
27 0.1301 0.00000
28 0.5849 0.00000
29 0.7195 0.00000
30 0.8465 0.00000
31 1.0268 0.00000
32 1.2001 0.00000
33 1.2657 0.00000
34 1.4607 0.00000
35 1.5372 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0222 2.00000
3 -23.6897 2.00000
4 -23.3621 2.00000
5 -14.1326 2.00000
6 -13.4116 2.00000
7 -12.6617 2.00000
8 -11.6231 2.00000
9 -10.6161 2.00000
10 -9.7282 2.00000
11 -9.4781 2.00000
12 -9.2605 2.00000
13 -9.0534 2.00000
14 -8.6087 2.00000
15 -8.4677 2.00000
16 -8.2264 2.00000
17 -7.9526 2.00000
18 -7.7732 2.00000
19 -7.1491 2.00000
20 -6.8946 2.00000
21 -6.7647 2.00000
22 -6.5705 2.00000
23 -6.3280 2.00177
24 -6.2146 2.01640
25 -5.9715 1.96742
26 0.0284 0.00000
27 0.1455 0.00000
28 0.5291 0.00000
29 0.6758 0.00000
30 0.8200 0.00000
31 1.0071 0.00000
32 1.1049 0.00000
33 1.2891 0.00000
34 1.4481 0.00000
35 1.7687 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0223 2.00000
3 -23.6896 2.00000
4 -23.3622 2.00000
5 -14.1329 2.00000
6 -13.4118 2.00000
7 -12.6607 2.00000
8 -11.6229 2.00000
9 -10.6177 2.00000
10 -9.7271 2.00000
11 -9.4798 2.00000
12 -9.2600 2.00000
13 -9.0533 2.00000
14 -8.6102 2.00000
15 -8.4643 2.00000
16 -8.2242 2.00000
17 -7.9495 2.00000
18 -7.7741 2.00000
19 -7.1525 2.00000
20 -6.8944 2.00000
21 -6.7605 2.00000
22 -6.5723 2.00000
23 -6.3337 2.00155
24 -6.2085 2.01808
25 -5.9817 1.99340
26 0.0188 0.00000
27 0.2301 0.00000
28 0.6173 0.00000
29 0.6629 0.00000
30 0.8060 0.00000
31 0.9890 0.00000
32 1.1809 0.00000
33 1.2655 0.00000
34 1.3908 0.00000
35 1.5730 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2090 2.00000
2 -24.0219 2.00000
3 -23.6892 2.00000
4 -23.3617 2.00000
5 -14.1324 2.00000
6 -13.4115 2.00000
7 -12.6614 2.00000
8 -11.6225 2.00000
9 -10.6152 2.00000
10 -9.7272 2.00000
11 -9.4799 2.00000
12 -9.2601 2.00000
13 -9.0523 2.00000
14 -8.6082 2.00000
15 -8.4671 2.00000
16 -8.2252 2.00000
17 -7.9526 2.00000
18 -7.7727 2.00000
19 -7.1504 2.00000
20 -6.8948 2.00000
21 -6.7639 2.00000
22 -6.5704 2.00000
23 -6.3291 2.00173
24 -6.2077 2.01832
25 -5.9756 1.97855
26 0.0559 0.00000
27 0.1984 0.00000
28 0.5798 0.00000
29 0.6683 0.00000
30 0.9515 0.00000
31 1.0782 0.00000
32 1.1359 0.00000
33 1.2864 0.00000
34 1.4103 0.00000
35 1.5230 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 -0.037 -0.019 0.001 0.046 0.024 -0.002
-16.767 20.575 0.046 0.024 -0.002 -0.059 -0.031 0.002
-0.037 0.046 -10.248 0.016 -0.039 12.659 -0.021 0.052
-0.019 0.024 0.016 -10.260 0.066 -0.021 12.674 -0.088
0.001 -0.002 -0.039 0.066 -10.349 0.052 -0.088 12.793
0.046 -0.059 12.659 -0.021 0.052 -15.556 0.029 -0.070
0.024 -0.031 -0.021 12.674 -0.088 0.029 -15.577 0.118
-0.002 0.002 0.052 -0.088 12.793 -0.070 0.118 -15.737
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.127 0.065 -0.005 0.051 0.026 -0.002
0.579 0.140 0.118 0.062 -0.005 0.023 0.012 -0.001
0.127 0.118 2.265 -0.031 0.079 0.275 -0.021 0.054
0.065 0.062 -0.031 2.302 -0.133 -0.021 0.294 -0.090
-0.005 -0.005 0.079 -0.133 2.470 0.054 -0.091 0.413
0.051 0.023 0.275 -0.021 0.054 0.038 -0.006 0.015
0.026 0.012 -0.021 0.294 -0.091 -0.006 0.043 -0.025
-0.002 -0.001 0.054 -0.090 0.413 0.015 -0.025 0.078
------------------------ 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 -7.01768 864.05882 -19.12195 -45.63822 -71.30584 -603.39500
Hartree 719.75539 1318.37030 768.41022 -48.46213 -37.00704 -425.91918
E(xc) -204.13266 -203.62779 -204.42085 0.06103 -0.07249 -0.37677
Local -1286.14280 -2741.23197 -1342.97177 100.63221 103.72078 1013.05834
n-local 17.04229 16.49385 16.09533 0.36449 -0.66738 -0.29370
augment 6.83325 6.78185 8.13518 -0.48659 0.31916 0.67835
Kinetic 743.17397 728.83935 763.35368 -6.43485 4.98625 16.22351
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9552065 -2.7825500 -2.9871027 0.0359306 -0.0265551 -0.0244492
in kB -4.7347649 -4.4581385 -4.7858682 0.0575672 -0.0425460 -0.0391719
external PRESSURE = -4.6595905 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
-----------------------------------------------------------------------------------------------
-.271E+02 0.165E+03 0.560E+02 0.276E+02 -.180E+03 -.638E+02 -.591E+00 0.149E+02 0.782E+01 -.138E-03 -.115E-03 0.532E-03
-.537E+02 -.355E+02 0.142E+03 0.493E+02 0.302E+02 -.160E+03 0.440E+01 0.529E+01 0.171E+02 0.286E-03 0.172E-03 -.895E-04
0.132E+02 0.575E+02 -.133E+03 -.637E+00 -.600E+02 0.144E+03 -.125E+02 0.241E+01 -.106E+02 0.423E-04 -.220E-03 0.192E-03
0.103E+03 -.164E+03 0.247E+02 -.137E+03 0.173E+03 -.389E+02 0.339E+02 -.917E+01 0.142E+02 -.638E-03 0.610E-03 0.688E-04
0.107E+03 0.134E+03 0.916E+00 -.110E+03 -.137E+03 -.116E+01 0.284E+01 0.240E+01 0.253E+00 -.262E-03 -.884E-04 0.478E-03
-.156E+03 0.659E+02 0.154E+02 0.160E+03 -.670E+02 -.147E+02 -.370E+01 0.104E+01 -.700E+00 0.565E-03 -.842E-03 0.527E-03
0.843E+02 -.301E+02 -.143E+03 -.858E+02 0.315E+02 0.145E+03 0.144E+01 -.140E+01 -.262E+01 -.691E-04 0.527E-03 -.240E-03
-.201E+02 -.144E+03 0.393E+02 0.195E+02 0.147E+03 -.394E+02 0.534E+00 -.314E+01 0.774E-01 -.102E-03 0.131E-02 0.126E-04
0.840E+01 0.444E+02 -.232E+02 -.837E+01 -.471E+02 0.248E+02 -.274E-01 0.275E+01 -.164E+01 -.445E-04 -.818E-04 0.710E-04
0.441E+02 0.133E+02 0.276E+02 -.466E+02 -.132E+02 -.296E+02 0.248E+01 -.173E+00 0.196E+01 -.556E-04 -.247E-04 0.705E-04
-.323E+02 0.304E+02 0.309E+02 0.338E+02 -.323E+02 -.330E+02 -.150E+01 0.189E+01 0.216E+01 0.731E-04 -.110E-03 -.455E-04
-.417E+02 -.462E+00 -.307E+02 0.436E+02 0.113E+01 0.333E+02 -.184E+01 -.655E+00 -.247E+01 0.754E-04 -.234E-04 0.112E-03
0.482E+02 0.150E+01 -.185E+02 -.514E+02 -.189E+01 0.189E+02 0.316E+01 0.383E+00 -.380E+00 -.393E-04 0.383E-04 0.227E-04
-.103E+02 -.124E+02 -.462E+02 0.118E+02 0.130E+02 0.489E+02 -.147E+01 -.609E+00 -.274E+01 0.175E-06 0.583E-04 0.376E-04
0.290E+02 -.237E+02 0.234E+02 -.319E+02 0.245E+02 -.244E+02 0.288E+01 -.805E+00 0.993E+00 -.372E-05 0.983E-04 -.856E-05
-.277E+02 -.270E+02 0.245E+02 0.299E+02 0.284E+02 -.262E+02 -.218E+01 -.141E+01 0.177E+01 -.227E-07 0.102E-03 -.495E-04
-.174E+02 -.285E+02 -.249E+02 0.178E+02 0.294E+02 0.277E+02 -.400E+00 -.904E+00 -.280E+01 -.242E-04 0.103E-03 0.573E-04
-.709E+02 -.564E+02 0.100E+02 0.782E+02 0.597E+02 -.116E+02 -.734E+01 -.338E+01 0.156E+01 -.483E-03 -.105E-03 0.125E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.945E+01 -.239E+02 0.142E-13 -.355E-13 0.693E-13 0.201E+02 0.945E+01 0.239E+02 -.817E-03 0.140E-02 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63834 2.56574 4.77821 -0.001367 -0.003363 -0.002029
5.56448 4.76915 3.51004 -0.002994 0.028341 -0.017496
3.23561 3.74559 6.76227 0.016126 -0.041261 -0.007372
2.69119 6.38401 6.27097 0.014245 0.027027 -0.024777
3.27321 2.51017 5.68405 -0.021143 -0.002449 0.011829
5.96988 3.36924 4.26517 0.031369 0.006897 -0.005798
2.54922 5.12821 7.33394 -0.001461 0.008734 0.008531
5.39054 6.40273 3.60856 -0.026177 0.009286 -0.009891
3.28653 1.23305 6.44142 0.002180 -0.030391 0.012071
2.10217 2.59453 4.76854 -0.024547 0.006270 -0.004922
6.65681 2.50331 3.27806 0.006263 -0.023218 -0.026098
6.83787 3.68538 5.43335 0.009966 0.010273 0.035305
1.08604 4.94264 7.50733 -0.007857 -0.002551 -0.020834
3.24184 5.41854 8.61776 0.014395 0.016435 0.024429
4.03071 6.78618 3.13864 -0.004450 -0.007622 -0.013477
6.42505 7.07343 2.77255 0.017248 -0.001613 0.016499
5.54986 6.85050 5.03371 -0.007524 0.005421 -0.002887
3.57153 6.76279 6.10600 -0.014274 -0.006217 0.026918
-----------------------------------------------------------------------------------
total drift: 0.017451 0.003171 0.000790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4416790200 eV
energy without entropy= -90.4589033218 energy(sigma->0) = -90.44742045
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.980 0.005 4.219
2 1.234 2.975 0.005 4.214
3 1.235 2.976 0.005 4.216
4 1.245 2.945 0.010 4.201
5 0.671 0.959 0.309 1.939
6 0.671 0.960 0.310 1.941
7 0.675 0.962 0.301 1.938
8 0.687 0.978 0.205 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
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 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 162.139
User time (sec): 160.816
System time (sec): 1.324
Elapsed time (sec): 162.361
Maximum memory used (kb): 894956.
Average memory used (kb): N/A
Minor page faults: 182482
Major page faults: 0
Voluntary context switches: 4665