iterations/neb0_image01_iter130_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 02:32:40
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 0.467 0.246 0.475- 6 1.64 5 1.64
2 0.554 0.476 0.362- 6 1.64 8 1.64
3 0.330 0.379 0.663- 5 1.64 7 1.64
4 0.268 0.644 0.624- 18 0.97 7 1.65
5 0.328 0.250 0.562- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.429- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.261 0.514 0.727- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.533 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.322 0.126 0.643- 5 1.49
10 0.213 0.260 0.468- 5 1.49
11 0.670 0.253 0.326- 6 1.48
12 0.683 0.360 0.549- 6 1.49
13 0.116 0.492 0.749- 7 1.48
14 0.335 0.542 0.853- 7 1.49
15 0.392 0.673 0.336- 8 1.49
16 0.626 0.705 0.274- 8 1.49
17 0.563 0.688 0.508- 8 1.50
18 0.351 0.692 0.613- 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)
0.467035730 0.246197870 0.474661770
0.554205940 0.476017780 0.362036020
0.329501760 0.379118850 0.663003520
0.267700210 0.643760710 0.624417720
0.327957500 0.250018610 0.561780310
0.598681270 0.333041960 0.429201700
0.261182630 0.514328320 0.727014180
0.533048260 0.638854320 0.369651720
0.321552630 0.125834210 0.643140380
0.212593240 0.259744170 0.468169600
0.669801230 0.253287270 0.326111130
0.683466000 0.359901710 0.548879390
0.116022190 0.492015470 0.748640440
0.335120700 0.541652930 0.853372600
0.392198070 0.673299060 0.335639530
0.625766210 0.705315380 0.273975050
0.562813390 0.688479680 0.508215180
0.351439110 0.691649660 0.613147720
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)
0.46703573 0.24619787 0.47466177
0.55420594 0.47601778 0.36203602
0.32950176 0.37911885 0.66300352
0.26770021 0.64376071 0.62441772
0.32795750 0.25001861 0.56178031
0.59868127 0.33304196 0.42920170
0.26118263 0.51432832 0.72701418
0.53304826 0.63885432 0.36965172
0.32155263 0.12583421 0.64314038
0.21259324 0.25974417 0.46816960
0.66980123 0.25328727 0.32611113
0.68346600 0.35990171 0.54887939
0.11602219 0.49201547 0.74864044
0.33512070 0.54165293 0.85337260
0.39219807 0.67329906 0.33563953
0.62576621 0.70531538 0.27397505
0.56281339 0.68847968 0.50821518
0.35143911 0.69164966 0.61314772
position of ions in cartesian coordinates (Angst):
4.67035730 2.46197870 4.74661770
5.54205940 4.76017780 3.62036020
3.29501760 3.79118850 6.63003520
2.67700210 6.43760710 6.24417720
3.27957500 2.50018610 5.61780310
5.98681270 3.33041960 4.29201700
2.61182630 5.14328320 7.27014180
5.33048260 6.38854320 3.69651720
3.21552630 1.25834210 6.43140380
2.12593240 2.59744170 4.68169600
6.69801230 2.53287270 3.26111130
6.83466000 3.59901710 5.48879390
1.16022190 4.92015470 7.48640440
3.35120700 5.41652930 8.53372600
3.92198070 6.73299060 3.35639530
6.25766210 7.05315380 2.73975050
5.62813390 6.88479680 5.08215180
3.51439110 6.91649660 6.13147720
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4067 (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) : 0.3662223E+03 (-0.1429875E+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 = 859.87129355
-Hartree energ DENC = -2654.27903689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86760455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00365198
eigenvalues EBANDS = -271.95875308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.22227414 eV
energy without entropy = 366.22592613 energy(sigma->0) = 366.22349147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628939E+03 (-0.3497274E+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 = 859.87129355
-Hartree energ DENC = -2654.27903689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86760455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00313097
eigenvalues EBANDS = -634.85944913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32836105 eV
energy without entropy = 3.32523008 energy(sigma->0) = 3.32731739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9903425E+02 (-0.9869134E+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 = 859.87129355
-Hartree energ DENC = -2654.27903689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86760455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02101860
eigenvalues EBANDS = -733.91158897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70589115 eV
energy without entropy = -95.72690976 energy(sigma->0) = -95.71289736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4512271E+01 (-0.4502167E+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 = 859.87129355
-Hartree energ DENC = -2654.27903689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86760455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02803559
eigenvalues EBANDS = -738.43087701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21816221 eV
energy without entropy = -100.24619780 energy(sigma->0) = -100.22750741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8993316E-01 (-0.8988552E-01)
number of electron 49.9999912 magnetization
augmentation part 2.6731654 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2654.27903689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86760455
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02757570
eigenvalues EBANDS = -738.52035028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30809537 eV
energy without entropy = -100.33567107 energy(sigma->0) = -100.31728727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8624751E+01 (-0.3111346E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1093659 magnetization
Broyden mixing:
rms(total) = 0.11670E+01 rms(broyden)= 0.11666E+01
rms(prec ) = 0.12995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2757.23392565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63460430
PAW double counting = 3106.55548817 -3044.97104461
entropy T*S EENTRO = 0.01988040
eigenvalues EBANDS = -632.19479142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68334405 eV
energy without entropy = -91.70322445 energy(sigma->0) = -91.68997085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8069049E+00 (-0.1827139E+00)
number of electron 49.9999928 magnetization
augmentation part 2.0231570 magnetization
Broyden mixing:
rms(total) = 0.48400E+00 rms(broyden)= 0.48393E+00
rms(prec ) = 0.58955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
1.1393 1.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2783.27692611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71813760
PAW double counting = 4729.19314841 -4667.71892748
entropy T*S EENTRO = 0.01812783
eigenvalues EBANDS = -607.31644416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87643916 eV
energy without entropy = -90.89456699 energy(sigma->0) = -90.88248177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3783603E+00 (-0.5570576E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0462417 magnetization
Broyden mixing:
rms(total) = 0.16705E+00 rms(broyden)= 0.16703E+00
rms(prec ) = 0.22675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2065 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2798.23273310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96071935
PAW double counting = 5448.50946797 -5387.03798821
entropy T*S EENTRO = 0.01738265
eigenvalues EBANDS = -593.22137223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49807882 eV
energy without entropy = -90.51546148 energy(sigma->0) = -90.50387304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8325313E-01 (-0.1355609E-01)
number of electron 49.9999927 magnetization
augmentation part 2.0494018 magnetization
Broyden mixing:
rms(total) = 0.42524E-01 rms(broyden)= 0.42502E-01
rms(prec ) = 0.84013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
2.3755 1.1079 1.1079 1.5025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2814.15318242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98933277
PAW double counting = 5757.22580833 -5695.81064061
entropy T*S EENTRO = 0.01702444
eigenvalues EBANDS = -578.18961296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41482569 eV
energy without entropy = -90.43185013 energy(sigma->0) = -90.42050051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4992331E-02 (-0.4530830E-02)
number of electron 49.9999928 magnetization
augmentation part 2.0384910 magnetization
Broyden mixing:
rms(total) = 0.31494E-01 rms(broyden)= 0.31481E-01
rms(prec ) = 0.53296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
2.2911 2.2911 0.9131 1.1194 1.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2822.82782940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35532240
PAW double counting = 5793.00717036 -5731.60628941
entropy T*S EENTRO = 0.01673579
eigenvalues EBANDS = -569.86138786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40983336 eV
energy without entropy = -90.42656915 energy(sigma->0) = -90.41541196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3932726E-02 (-0.6574244E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0407857 magnetization
Broyden mixing:
rms(total) = 0.13632E-01 rms(broyden)= 0.13631E-01
rms(prec ) = 0.31747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5511
2.6780 1.9442 1.0272 1.1821 1.2375 1.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2823.79126751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30517157
PAW double counting = 5740.51628811 -5679.08278006
entropy T*S EENTRO = 0.01656719
eigenvalues EBANDS = -568.88419014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41376609 eV
energy without entropy = -90.43033328 energy(sigma->0) = -90.41928848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3619468E-02 (-0.6991339E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0453617 magnetization
Broyden mixing:
rms(total) = 0.13011E-01 rms(broyden)= 0.13000E-01
rms(prec ) = 0.22891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.6466 2.5712 0.9515 1.1238 1.1238 1.0977 1.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2826.15024125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37397079
PAW double counting = 5738.46325463 -5677.01648891
entropy T*S EENTRO = 0.01636063
eigenvalues EBANDS = -566.61068618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41738556 eV
energy without entropy = -90.43374618 energy(sigma->0) = -90.42283910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2577596E-02 (-0.1554721E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0438800 magnetization
Broyden mixing:
rms(total) = 0.73766E-02 rms(broyden)= 0.73754E-02
rms(prec ) = 0.14386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
3.3438 2.5364 2.0403 0.9288 1.0900 1.0900 1.0914 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2827.03954742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36405848
PAW double counting = 5720.87800556 -5659.42981525
entropy T*S EENTRO = 0.01637096
eigenvalues EBANDS = -565.71548024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41996315 eV
energy without entropy = -90.43633411 energy(sigma->0) = -90.42542014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2961354E-02 (-0.1339657E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0425577 magnetization
Broyden mixing:
rms(total) = 0.58870E-02 rms(broyden)= 0.58837E-02
rms(prec ) = 0.92329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
4.3903 2.4784 2.3640 1.1431 1.1431 1.0642 0.8971 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.44401325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39766107
PAW double counting = 5730.10325593 -5668.65561606
entropy T*S EENTRO = 0.01629565
eigenvalues EBANDS = -564.34695259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42292450 eV
energy without entropy = -90.43922016 energy(sigma->0) = -90.42835639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1975811E-02 (-0.3703432E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0414743 magnetization
Broyden mixing:
rms(total) = 0.46858E-02 rms(broyden)= 0.46845E-02
rms(prec ) = 0.68321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7715
5.1195 2.6474 2.3735 1.4273 1.0748 1.0748 1.0716 1.0716 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.97361300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41228133
PAW double counting = 5734.98323528 -5673.53857587
entropy T*S EENTRO = 0.01623153
eigenvalues EBANDS = -563.83090433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42490032 eV
energy without entropy = -90.44113185 energy(sigma->0) = -90.43031083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1382197E-02 (-0.8098569E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0434740 magnetization
Broyden mixing:
rms(total) = 0.35263E-02 rms(broyden)= 0.35217E-02
rms(prec ) = 0.49023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8804
5.9964 3.0365 2.5905 1.8281 1.0214 1.0214 1.1417 1.1417 1.0941 0.9465
0.8661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.90062871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39754688
PAW double counting = 5729.36467298 -5667.91535824
entropy T*S EENTRO = 0.01620611
eigenvalues EBANDS = -563.89516628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42628251 eV
energy without entropy = -90.44248863 energy(sigma->0) = -90.43168455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7565841E-03 (-0.1430348E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0434819 magnetization
Broyden mixing:
rms(total) = 0.24278E-02 rms(broyden)= 0.24275E-02
rms(prec ) = 0.30725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8734
6.5100 3.0770 2.4512 2.1924 1.0286 1.0286 1.1381 1.1381 0.8748 1.0083
1.0083 1.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.95634953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39652461
PAW double counting = 5731.07557848 -5669.62649464
entropy T*S EENTRO = 0.01622373
eigenvalues EBANDS = -563.83896650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42703910 eV
energy without entropy = -90.44326283 energy(sigma->0) = -90.43244701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2283900E-03 (-0.7262880E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0432963 magnetization
Broyden mixing:
rms(total) = 0.11179E-02 rms(broyden)= 0.11170E-02
rms(prec ) = 0.14847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9455
6.8814 3.4658 2.5080 2.5080 1.6927 1.0442 1.0442 1.1570 1.1570 1.0321
1.0321 0.8845 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.91250112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39370152
PAW double counting = 5731.14385721 -5669.69446567
entropy T*S EENTRO = 0.01621719
eigenvalues EBANDS = -563.88052136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42726749 eV
energy without entropy = -90.44348467 energy(sigma->0) = -90.43267322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.1844505E-03 (-0.4885281E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0427731 magnetization
Broyden mixing:
rms(total) = 0.70165E-03 rms(broyden)= 0.70072E-03
rms(prec ) = 0.89867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9345
7.2585 4.0676 2.6556 2.2497 1.7240 1.0279 1.0279 1.1090 1.1090 1.0919
1.0919 0.9793 0.8456 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.94780729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39623628
PAW double counting = 5733.45355721 -5672.00494381
entropy T*S EENTRO = 0.01620762
eigenvalues EBANDS = -563.84714669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42745194 eV
energy without entropy = -90.44365956 energy(sigma->0) = -90.43285448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1947973E-04 (-0.3506818E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0427765 magnetization
Broyden mixing:
rms(total) = 0.67995E-03 rms(broyden)= 0.67987E-03
rms(prec ) = 0.83912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
7.4699 4.1246 2.5924 2.1728 2.1728 1.0663 1.0663 1.1972 1.1972 1.2044
1.2044 1.0128 0.9011 0.9011 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.94545775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39611645
PAW double counting = 5733.29493994 -5671.84635023
entropy T*S EENTRO = 0.01621288
eigenvalues EBANDS = -563.84937747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42747142 eV
energy without entropy = -90.44368430 energy(sigma->0) = -90.43287571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.4140358E-04 (-0.7231744E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0428313 magnetization
Broyden mixing:
rms(total) = 0.46240E-03 rms(broyden)= 0.46229E-03
rms(prec ) = 0.59086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9687
7.6679 4.5695 2.7490 2.7490 2.1664 1.5443 1.0338 1.0338 1.0954 1.0954
1.1054 1.1054 0.9218 0.9218 0.8818 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.93758906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39601952
PAW double counting = 5732.24599125 -5670.79746472
entropy T*S EENTRO = 0.01621780
eigenvalues EBANDS = -563.85713235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42751282 eV
energy without entropy = -90.44373062 energy(sigma->0) = -90.43291875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1039860E-04 (-0.4483248E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0429129 magnetization
Broyden mixing:
rms(total) = 0.22179E-03 rms(broyden)= 0.22156E-03
rms(prec ) = 0.27627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
7.6979 4.6947 2.7535 2.7535 2.0965 1.6530 1.0807 1.0807 1.0645 1.0645
1.1175 1.1175 0.9676 0.9676 0.8929 0.8929 0.7805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.92649044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39539124
PAW double counting = 5731.83190849 -5670.38322694
entropy T*S EENTRO = 0.01621195
eigenvalues EBANDS = -563.86776227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42752322 eV
energy without entropy = -90.44373517 energy(sigma->0) = -90.43292720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1537788E-05 (-0.1989680E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0429129 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.87129355
-Hartree energ DENC = -2828.92544483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39527833
PAW double counting = 5731.96779807 -5670.51908003
entropy T*S EENTRO = 0.01620889
eigenvalues EBANDS = -563.86872994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42752476 eV
energy without entropy = -90.44373365 energy(sigma->0) = -90.43292772
--------------------------------------------------------------------------------------------------------
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 -79.6759 2 -79.7340 3 -79.6727 4 -79.6167 5 -93.1162
6 -93.1210 7 -92.9705 8 -92.8673 9 -39.6618 10 -39.6513
11 -39.6647 12 -39.6372 13 -39.6075 14 -39.5923 15 -39.7732
16 -39.7918 17 -39.9021 18 -43.9110
E-fermi : -5.7987 XC(G=0): -2.6542 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2087 2.00000
2 -24.0124 2.00000
3 -23.6821 2.00000
4 -23.3482 2.00000
5 -14.1041 2.00000
6 -13.4469 2.00000
7 -12.6335 2.00000
8 -11.6020 2.00000
9 -10.5861 2.00000
10 -9.7620 2.00000
11 -9.4572 2.00000
12 -9.2907 2.00000
13 -9.0184 2.00000
14 -8.6097 2.00000
15 -8.4616 2.00000
16 -8.2166 2.00000
17 -7.9205 2.00000
18 -7.7306 2.00000
19 -7.1185 2.00000
20 -6.9316 2.00000
21 -6.7113 2.00000
22 -6.5631 2.00000
23 -6.3395 2.00089
24 -6.2069 2.01398
25 -5.9612 1.98629
26 -0.0026 0.00000
27 0.0291 0.00000
28 0.5457 0.00000
29 0.6402 0.00000
30 0.7242 0.00000
31 1.1225 0.00000
32 1.3730 0.00000
33 1.5001 0.00000
34 1.6349 0.00000
35 1.6741 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0130 2.00000
3 -23.6825 2.00000
4 -23.3487 2.00000
5 -14.1044 2.00000
6 -13.4472 2.00000
7 -12.6340 2.00000
8 -11.6023 2.00000
9 -10.5857 2.00000
10 -9.7618 2.00000
11 -9.4595 2.00000
12 -9.2913 2.00000
13 -9.0183 2.00000
14 -8.6102 2.00000
15 -8.4614 2.00000
16 -8.2164 2.00000
17 -7.9217 2.00000
18 -7.7312 2.00000
19 -7.1210 2.00000
20 -6.9332 2.00000
21 -6.7120 2.00000
22 -6.5640 2.00000
23 -6.3418 2.00084
24 -6.2021 2.01514
25 -5.9657 1.99692
26 0.0164 0.00000
27 0.1471 0.00000
28 0.5718 0.00000
29 0.6654 0.00000
30 0.7680 0.00000
31 0.9326 0.00000
32 1.2680 0.00000
33 1.4333 0.00000
34 1.6412 0.00000
35 1.6945 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0130 2.00000
3 -23.6825 2.00000
4 -23.3486 2.00000
5 -14.1040 2.00000
6 -13.4469 2.00000
7 -12.6352 2.00000
8 -11.6027 2.00000
9 -10.5838 2.00000
10 -9.7625 2.00000
11 -9.4576 2.00000
12 -9.2924 2.00000
13 -9.0181 2.00000
14 -8.6088 2.00000
15 -8.4655 2.00000
16 -8.2186 2.00000
17 -7.9241 2.00000
18 -7.7305 2.00000
19 -7.1176 2.00000
20 -6.9332 2.00000
21 -6.7136 2.00000
22 -6.5639 2.00000
23 -6.3362 2.00096
24 -6.2077 2.01381
25 -5.9559 1.97270
26 0.0202 0.00000
27 0.0384 0.00000
28 0.5016 0.00000
29 0.6630 0.00000
30 0.9436 0.00000
31 0.9787 0.00000
32 1.1114 0.00000
33 1.4548 0.00000
34 1.5579 0.00000
35 1.7168 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0129 2.00000
3 -23.6825 2.00000
4 -23.3486 2.00000
5 -14.1045 2.00000
6 -13.4469 2.00000
7 -12.6339 2.00000
8 -11.6027 2.00000
9 -10.5859 2.00000
10 -9.7626 2.00000
11 -9.4586 2.00000
12 -9.2917 2.00000
13 -9.0174 2.00000
14 -8.6089 2.00000
15 -8.4620 2.00000
16 -8.2180 2.00000
17 -7.9216 2.00000
18 -7.7313 2.00000
19 -7.1201 2.00000
20 -6.9303 2.00000
21 -6.7120 2.00000
22 -6.5634 2.00000
23 -6.3417 2.00084
24 -6.2083 2.01367
25 -5.9622 1.98878
26 0.0149 0.00000
27 0.1600 0.00000
28 0.4702 0.00000
29 0.6894 0.00000
30 0.7730 0.00000
31 1.0078 0.00000
32 1.2095 0.00000
33 1.4180 0.00000
34 1.5789 0.00000
35 1.6968 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0130 2.00000
3 -23.6825 2.00000
4 -23.3485 2.00000
5 -14.1039 2.00000
6 -13.4469 2.00000
7 -12.6353 2.00000
8 -11.6024 2.00000
9 -10.5831 2.00000
10 -9.7619 2.00000
11 -9.4596 2.00000
12 -9.2925 2.00000
13 -9.0175 2.00000
14 -8.6087 2.00000
15 -8.4651 2.00000
16 -8.2178 2.00000
17 -7.9246 2.00000
18 -7.7305 2.00000
19 -7.1195 2.00000
20 -6.9340 2.00000
21 -6.7133 2.00000
22 -6.5642 2.00000
23 -6.3378 2.00093
24 -6.2020 2.01517
25 -5.9597 1.98259
26 0.0307 0.00000
27 0.1244 0.00000
28 0.5860 0.00000
29 0.7153 0.00000
30 0.8444 0.00000
31 1.0223 0.00000
32 1.1993 0.00000
33 1.2837 0.00000
34 1.5129 0.00000
35 1.5522 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0129 2.00000
3 -23.6825 2.00000
4 -23.3487 2.00000
5 -14.1041 2.00000
6 -13.4466 2.00000
7 -12.6355 2.00000
8 -11.6027 2.00000
9 -10.5833 2.00000
10 -9.7628 2.00000
11 -9.4585 2.00000
12 -9.2930 2.00000
13 -9.0167 2.00000
14 -8.6075 2.00000
15 -8.4657 2.00000
16 -8.2193 2.00000
17 -7.9245 2.00000
18 -7.7307 2.00000
19 -7.1183 2.00000
20 -6.9312 2.00000
21 -6.7135 2.00000
22 -6.5636 2.00000
23 -6.3376 2.00093
24 -6.2082 2.01369
25 -5.9557 1.97216
26 0.0629 0.00000
27 0.1099 0.00000
28 0.5071 0.00000
29 0.6971 0.00000
30 0.8239 0.00000
31 1.0240 0.00000
32 1.1357 0.00000
33 1.3175 0.00000
34 1.4781 0.00000
35 1.7408 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2091 2.00000
2 -24.0130 2.00000
3 -23.6824 2.00000
4 -23.3487 2.00000
5 -14.1044 2.00000
6 -13.4469 2.00000
7 -12.6342 2.00000
8 -11.6025 2.00000
9 -10.5852 2.00000
10 -9.7619 2.00000
11 -9.4603 2.00000
12 -9.2919 2.00000
13 -9.0169 2.00000
14 -8.6087 2.00000
15 -8.4616 2.00000
16 -8.2172 2.00000
17 -7.9222 2.00000
18 -7.7313 2.00000
19 -7.1219 2.00000
20 -6.9312 2.00000
21 -6.7116 2.00000
22 -6.5637 2.00000
23 -6.3433 2.00081
24 -6.2026 2.01502
25 -5.9657 1.99692
26 0.0270 0.00000
27 0.2472 0.00000
28 0.6082 0.00000
29 0.6740 0.00000
30 0.8214 0.00000
31 0.9783 0.00000
32 1.1977 0.00000
33 1.2762 0.00000
34 1.4227 0.00000
35 1.5660 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2088 2.00000
2 -24.0126 2.00000
3 -23.6821 2.00000
4 -23.3483 2.00000
5 -14.1039 2.00000
6 -13.4465 2.00000
7 -12.6352 2.00000
8 -11.6022 2.00000
9 -10.5824 2.00000
10 -9.7618 2.00000
11 -9.4601 2.00000
12 -9.2929 2.00000
13 -9.0157 2.00000
14 -8.6068 2.00000
15 -8.4648 2.00000
16 -8.2182 2.00000
17 -7.9247 2.00000
18 -7.7302 2.00000
19 -7.1197 2.00000
20 -6.9314 2.00000
21 -6.7126 2.00000
22 -6.5636 2.00000
23 -6.3386 2.00091
24 -6.2019 2.01518
25 -5.9590 1.98085
26 0.0712 0.00000
27 0.1852 0.00000
28 0.5805 0.00000
29 0.6541 0.00000
30 0.9434 0.00000
31 1.0976 0.00000
32 1.1570 0.00000
33 1.2976 0.00000
34 1.4731 0.00000
35 1.5496 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
13.677 -16.758 -0.043 -0.020 0.004 0.054 0.025 -0.005
-16.758 20.563 0.055 0.026 -0.005 -0.069 -0.032 0.006
-0.043 0.055 -10.245 0.013 -0.037 12.655 -0.017 0.050
-0.020 0.026 0.013 -10.249 0.062 -0.017 12.660 -0.083
0.004 -0.005 -0.037 0.062 -10.344 0.050 -0.083 12.786
0.054 -0.069 12.655 -0.017 0.050 -15.551 0.023 -0.067
0.025 -0.032 -0.017 12.660 -0.083 0.023 -15.557 0.111
-0.005 0.006 0.050 -0.083 12.786 -0.067 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.151 0.069 -0.012 0.061 0.028 -0.005
0.575 0.140 0.140 0.065 -0.012 0.028 0.013 -0.002
0.151 0.140 2.269 -0.024 0.074 0.280 -0.017 0.051
0.069 0.065 -0.024 2.291 -0.124 -0.017 0.287 -0.085
-0.012 -0.012 0.074 -0.124 2.465 0.051 -0.085 0.414
0.061 0.028 0.280 -0.017 0.051 0.039 -0.005 0.014
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.005 -0.002 0.051 -0.085 0.414 0.014 -0.024 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 5.52160 947.95357 -93.60590 -59.11554 -42.34104 -591.21439
Hartree 734.11204 1378.59814 716.22804 -58.34012 -20.37148 -425.10305
E(xc) -204.14251 -203.52420 -204.45441 0.06263 -0.03687 -0.33205
Local -1314.69726 -2881.15340 -1218.76218 124.80612 59.54069 1002.58625
n-local 17.10229 16.41431 15.97405 0.39813 -0.64229 -0.22155
augment 6.93344 6.57754 8.26757 -0.56649 0.25899 0.54457
Kinetic 744.72387 724.57533 765.82679 -7.13589 3.58927 13.53642
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9134737 -3.0256513 -2.9929808 0.1088343 -0.0027219 -0.2037930
in kB -4.6679015 -4.8476299 -4.7952860 0.1743718 -0.0043610 -0.3265126
external PRESSURE = -4.7702724 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
-----------------------------------------------------------------------------------------------
-.308E+02 0.179E+03 0.593E+02 0.324E+02 -.197E+03 -.675E+02 -.156E+01 0.176E+02 0.821E+01 -.224E-03 -.272E-03 0.343E-03
-.580E+02 -.407E+02 0.137E+03 0.536E+02 0.361E+02 -.152E+03 0.441E+01 0.459E+01 0.151E+02 0.264E-03 0.209E-03 -.247E-03
0.134E+02 0.490E+02 -.125E+03 0.157E+00 -.499E+02 0.133E+03 -.135E+02 0.893E+00 -.791E+01 -.378E-03 -.278E-03 0.997E-04
0.109E+03 -.159E+03 0.212E+02 -.143E+03 0.165E+03 -.366E+02 0.340E+02 -.576E+01 0.154E+02 -.779E-03 0.652E-03 0.180E-03
0.115E+03 0.133E+03 -.479E+00 -.117E+03 -.135E+03 0.260E+00 0.278E+01 0.220E+01 0.244E+00 -.450E-03 -.335E-03 0.304E-03
-.161E+03 0.642E+02 0.179E+02 0.164E+03 -.653E+02 -.171E+02 -.353E+01 0.108E+01 -.736E+00 0.567E-03 -.565E-03 0.276E-03
0.794E+02 -.260E+02 -.146E+03 -.810E+02 0.273E+02 0.149E+03 0.159E+01 -.124E+01 -.286E+01 -.256E-03 0.658E-03 -.812E-04
-.194E+02 -.144E+03 0.423E+02 0.189E+02 0.147E+03 -.425E+02 0.553E+00 -.330E+01 0.134E+00 -.124E-03 0.985E-03 -.169E-04
0.110E+02 0.431E+02 -.248E+02 -.112E+02 -.458E+02 0.265E+02 0.138E+00 0.266E+01 -.175E+01 -.598E-04 -.678E-04 0.380E-04
0.441E+02 0.127E+02 0.283E+02 -.466E+02 -.125E+02 -.303E+02 0.245E+01 -.202E+00 0.200E+01 -.332E-04 -.431E-04 0.789E-04
-.331E+02 0.282E+02 0.323E+02 0.346E+02 -.299E+02 -.345E+02 -.153E+01 0.173E+01 0.224E+01 0.601E-04 -.872E-04 -.379E-04
-.418E+02 0.739E+00 -.315E+02 0.436E+02 -.180E+00 0.340E+02 -.179E+01 -.556E+00 -.253E+01 0.765E-04 -.223E-04 0.771E-04
0.480E+02 0.283E+01 -.202E+02 -.511E+02 -.331E+01 0.206E+02 0.314E+01 0.458E+00 -.467E+00 -.107E-04 0.364E-04 0.200E-04
-.120E+02 -.115E+02 -.465E+02 0.136E+02 0.121E+02 0.492E+02 -.156E+01 -.566E+00 -.268E+01 -.245E-04 0.550E-04 0.388E-04
0.298E+02 -.233E+02 0.229E+02 -.328E+02 0.240E+02 -.237E+02 0.299E+01 -.721E+00 0.716E+00 0.112E-04 0.865E-04 -.151E-05
-.253E+02 -.269E+02 0.277E+02 0.273E+02 0.283E+02 -.297E+02 -.195E+01 -.140E+01 0.202E+01 -.200E-04 0.803E-04 -.272E-04
-.203E+02 -.288E+02 -.246E+02 0.209E+02 0.298E+02 0.274E+02 -.670E+00 -.996E+00 -.273E+01 -.291E-04 0.906E-04 0.278E-04
-.667E+02 -.648E+02 0.493E+01 0.737E+02 0.690E+02 -.603E+01 -.701E+01 -.425E+01 0.112E+01 -.423E-03 -.125E-03 0.899E-04
-----------------------------------------------------------------------------------------------
-.189E+02 -.122E+02 -.256E+02 -.995E-13 0.995E-13 0.622E-13 0.189E+02 0.123E+02 0.256E+02 -.183E-02 0.106E-02 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67036 2.46198 4.74662 -0.018557 -0.014872 -0.012646
5.54206 4.76018 3.62036 0.006802 -0.041629 -0.023760
3.29502 3.79119 6.63004 0.009199 -0.011493 0.003011
2.67700 6.43761 6.24418 -0.000917 -0.005371 0.019106
3.27957 2.50019 5.61780 -0.007440 0.029274 0.025360
5.98681 3.33042 4.29202 -0.004832 0.032826 -0.007727
2.61183 5.14328 7.27014 -0.024180 0.048815 0.013666
5.33048 6.38854 3.69652 0.024190 0.018782 -0.006014
3.21553 1.25834 6.43140 0.009827 -0.023737 0.001260
2.12593 2.59744 4.68170 -0.009875 0.003832 -0.013962
6.69801 2.53287 3.26111 0.000944 0.014908 0.009227
6.83466 3.59902 5.48879 0.010424 0.003510 -0.010711
1.16022 4.92015 7.48640 -0.014968 -0.019420 0.007787
3.35121 5.41653 8.53373 0.000269 0.012895 -0.005042
3.92198 6.73299 3.35640 -0.000581 -0.021971 -0.013175
6.25766 7.05315 2.73975 0.026468 0.011283 -0.002577
5.62813 6.88480 5.08215 -0.024930 -0.002921 -0.004456
3.51439 6.91650 6.13148 0.018156 -0.034712 0.020654
-----------------------------------------------------------------------------------
total drift: 0.005972 0.009670 -0.000599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4275247569 eV
energy without entropy= -90.4437336488 energy(sigma->0) = -90.43292772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.232 2.978 0.005 4.215
3 1.235 2.978 0.004 4.217
4 1.245 2.945 0.010 4.201
5 0.671 0.958 0.308 1.937
6 0.671 0.957 0.308 1.935
7 0.674 0.961 0.301 1.936
8 0.686 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 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 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 161.441
User time (sec): 160.445
System time (sec): 0.996
Elapsed time (sec): 161.986
Maximum memory used (kb): 894780.
Average memory used (kb): N/A
Minor page faults: 173763
Major page faults: 0
Voluntary context switches: 6589