./iterations/neb0_image04_iter182_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:58:44
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 0.466 0.252 0.488- 6 1.64 5 1.64
2 0.542 0.499 0.414- 6 1.63 8 1.64
3 0.295 0.351 0.677- 5 1.64 7 1.64
4 0.289 0.590 0.567- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.255 0.507 0.705- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.560 0.661 0.399- 15 1.49 17 1.49 16 1.49 2 1.64
9 0.339 0.106 0.651- 5 1.49
10 0.215 0.219 0.472- 5 1.49
11 0.648 0.291 0.317- 6 1.49
12 0.692 0.345 0.554- 6 1.49
13 0.111 0.517 0.741- 7 1.49
14 0.341 0.555 0.817- 7 1.49
15 0.431 0.733 0.419- 8 1.49
16 0.609 0.691 0.261- 8 1.49
17 0.658 0.712 0.500- 8 1.49
18 0.239 0.667 0.535- 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)
0.466341020 0.252058710 0.488235480
0.542060650 0.498712700 0.414344920
0.295322800 0.350504390 0.677155970
0.289174900 0.590386790 0.566889740
0.326147110 0.229821660 0.570557540
0.592335030 0.346234460 0.442791320
0.255485060 0.507286580 0.705498070
0.560059760 0.661321870 0.398775260
0.339204580 0.105562440 0.651424160
0.214987230 0.219377720 0.471550620
0.647979990 0.290968480 0.316561960
0.691684050 0.344870430 0.553512180
0.111473830 0.517393570 0.741439880
0.340830170 0.555223640 0.817423920
0.431183720 0.733021840 0.418723950
0.608897060 0.691453360 0.260741210
0.657700440 0.711551270 0.500132990
0.239218630 0.666767930 0.535298900
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)
0.46634102 0.25205871 0.48823548
0.54206065 0.49871270 0.41434492
0.29532280 0.35050439 0.67715597
0.28917490 0.59038679 0.56688974
0.32614711 0.22982166 0.57055754
0.59233503 0.34623446 0.44279132
0.25548506 0.50728658 0.70549807
0.56005976 0.66132187 0.39877526
0.33920458 0.10556244 0.65142416
0.21498723 0.21937772 0.47155062
0.64797999 0.29096848 0.31656196
0.69168405 0.34487043 0.55351218
0.11147383 0.51739357 0.74143988
0.34083017 0.55522364 0.81742392
0.43118372 0.73302184 0.41872395
0.60889706 0.69145336 0.26074121
0.65770044 0.71155127 0.50013299
0.23921863 0.66676793 0.53529890
position of ions in cartesian coordinates (Angst):
4.66341020 2.52058710 4.88235480
5.42060650 4.98712700 4.14344920
2.95322800 3.50504390 6.77155970
2.89174900 5.90386790 5.66889740
3.26147110 2.29821660 5.70557540
5.92335030 3.46234460 4.42791320
2.55485060 5.07286580 7.05498070
5.60059760 6.61321870 3.98775260
3.39204580 1.05562440 6.51424160
2.14987230 2.19377720 4.71550620
6.47979990 2.90968480 3.16561960
6.91684050 3.44870430 5.53512180
1.11473830 5.17393570 7.41439880
3.40830170 5.55223640 8.17423920
4.31183720 7.33021840 4.18723950
6.08897060 6.91453360 2.60741210
6.57700440 7.11551270 5.00132990
2.39218630 6.66767930 5.35298900
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1346
Maximum index for augmentation-charges 4060 (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 : 640
total energy-change (2. order) : 0.3635050E+03 (-0.1435742E+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 = 942.09500734
-Hartree energ DENC = -2735.26245143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92455651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00296646
eigenvalues EBANDS = -275.97989712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.50499975 eV
energy without entropy = 363.50203329 energy(sigma->0) = 363.50401093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3625735E+03 (-0.3497269E+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 = 942.09500734
-Hartree energ DENC = -2735.26245143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92455651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00330024
eigenvalues EBANDS = -638.55377342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.93145724 eV
energy without entropy = 0.92815699 energy(sigma->0) = 0.93035716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9691486E+02 (-0.9661587E+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 = 942.09500734
-Hartree energ DENC = -2735.26245143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92455651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02340308
eigenvalues EBANDS = -735.48873425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98340075 eV
energy without entropy = -96.00680384 energy(sigma->0) = -95.99120178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4279898E+01 (-0.4269777E+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 = 942.09500734
-Hartree energ DENC = -2735.26245143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92455651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02887400
eigenvalues EBANDS = -739.77410270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26329828 eV
energy without entropy = -100.29217229 energy(sigma->0) = -100.27292295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8148147E-01 (-0.8144855E-01)
number of electron 50.0000040 magnetization
augmentation part 2.6869002 magnetization
Broyden mixing:
rms(total) = 0.22347E+01 rms(broyden)= 0.22337E+01
rms(prec ) = 0.27483E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2735.26245143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92455651
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02861076
eigenvalues EBANDS = -739.85532093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34477975 eV
energy without entropy = -100.37339052 energy(sigma->0) = -100.35431667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) : 0.8709715E+01 (-0.3101700E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1235187 magnetization
Broyden mixing:
rms(total) = 0.11656E+01 rms(broyden)= 0.11652E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
1.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2839.53227189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67195998
PAW double counting = 3116.79608841 -3055.23612018
entropy T*S EENTRO = 0.02585065
eigenvalues EBANDS = -632.09073045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63506494 eV
energy without entropy = -91.66091559 energy(sigma->0) = -91.64368182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8644093E+00 (-0.1781516E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0393380 magnetization
Broyden mixing:
rms(total) = 0.48256E+00 rms(broyden)= 0.48249E+00
rms(prec ) = 0.59294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
1.1303 1.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2866.65370529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78816507
PAW double counting = 4746.29144735 -4684.85760476
entropy T*S EENTRO = 0.02664199
eigenvalues EBANDS = -606.09575853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77065564 eV
energy without entropy = -90.79729763 energy(sigma->0) = -90.77953630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4085655E+00 (-0.5645446E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0597410 magnetization
Broyden mixing:
rms(total) = 0.16679E+00 rms(broyden)= 0.16676E+00
rms(prec ) = 0.23431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
2.1639 1.0951 1.0951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2882.94592903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08036291
PAW double counting = 5485.75542996 -5424.33800701
entropy T*S EENTRO = 0.02519797
eigenvalues EBANDS = -590.66930350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36209016 eV
energy without entropy = -90.38728813 energy(sigma->0) = -90.37048948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9307636E-01 (-0.1234374E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0642268 magnetization
Broyden mixing:
rms(total) = 0.49775E-01 rms(broyden)= 0.49722E-01
rms(prec ) = 0.99668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
2.2727 1.1341 1.1341 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2898.41700820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04069911
PAW double counting = 5779.03015076 -5717.66403488
entropy T*S EENTRO = 0.02680606
eigenvalues EBANDS = -576.01578517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26901380 eV
energy without entropy = -90.29581985 energy(sigma->0) = -90.27794915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1062468E-01 (-0.3262258E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0577956 magnetization
Broyden mixing:
rms(total) = 0.34809E-01 rms(broyden)= 0.34797E-01
rms(prec ) = 0.70892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
2.2316 1.5373 0.8790 1.0440 1.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2904.29936086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30447155
PAW double counting = 5813.84182147 -5752.48851704
entropy T*S EENTRO = 0.02622991
eigenvalues EBANDS = -570.37319268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25838911 eV
energy without entropy = -90.28461902 energy(sigma->0) = -90.26713242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2094803E-02 (-0.1282745E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0561638 magnetization
Broyden mixing:
rms(total) = 0.27462E-01 rms(broyden)= 0.27407E-01
rms(prec ) = 0.55412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
2.3485 2.3485 1.0592 1.0592 0.8033 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2908.28417853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39972121
PAW double counting = 5790.98620342 -5729.61187523
entropy T*S EENTRO = 0.02492135
eigenvalues EBANDS = -566.50543466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26048391 eV
energy without entropy = -90.28540526 energy(sigma->0) = -90.26879103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1288898E-02 (-0.3830677E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0555860 magnetization
Broyden mixing:
rms(total) = 0.11984E-01 rms(broyden)= 0.11940E-01
rms(prec ) = 0.28978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4495
2.6171 2.6171 1.1818 1.1818 0.9798 0.7844 0.7844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2911.72347131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49640595
PAW double counting = 5779.36650436 -5717.98065803
entropy T*S EENTRO = 0.02593200
eigenvalues EBANDS = -563.17664432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26177281 eV
energy without entropy = -90.28770481 energy(sigma->0) = -90.27041681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4424095E-02 (-0.3465009E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0577338 magnetization
Broyden mixing:
rms(total) = 0.99278E-02 rms(broyden)= 0.99245E-02
rms(prec ) = 0.19353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
2.9672 2.5351 1.6271 1.1270 1.1270 0.9250 0.7630 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2913.30047232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49614807
PAW double counting = 5758.93167967 -5697.52615631
entropy T*S EENTRO = 0.02544318
eigenvalues EBANDS = -561.62299773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26619691 eV
energy without entropy = -90.29164009 energy(sigma->0) = -90.27467797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3481386E-02 (-0.7779036E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0569812 magnetization
Broyden mixing:
rms(total) = 0.48248E-02 rms(broyden)= 0.48158E-02
rms(prec ) = 0.10761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7092
4.6913 2.6433 2.1960 1.1397 1.1397 1.1167 0.9347 0.7608 0.7608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2914.78829526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53073925
PAW double counting = 5759.95007841 -5698.54556673
entropy T*S EENTRO = 0.02575335
eigenvalues EBANDS = -560.17254585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26967829 eV
energy without entropy = -90.29543164 energy(sigma->0) = -90.27826274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3298402E-02 (-0.7366847E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0558428 magnetization
Broyden mixing:
rms(total) = 0.33281E-02 rms(broyden)= 0.33259E-02
rms(prec ) = 0.60228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6881
4.9752 2.6469 2.2963 1.0868 1.0868 1.1594 1.1594 0.9518 0.7594 0.7594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2915.55976745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53334549
PAW double counting = 5757.17118019 -5695.76722218
entropy T*S EENTRO = 0.02561209
eigenvalues EBANDS = -559.40628337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27297669 eV
energy without entropy = -90.29858878 energy(sigma->0) = -90.28151406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1863027E-02 (-0.2201427E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0564326 magnetization
Broyden mixing:
rms(total) = 0.18757E-02 rms(broyden)= 0.18736E-02
rms(prec ) = 0.38298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8322
6.0731 2.9110 2.4422 1.9176 1.1413 1.1413 0.7638 0.7638 1.0442 1.0442
0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2915.63283246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52768304
PAW double counting = 5757.00957854 -5695.60410219
entropy T*S EENTRO = 0.02573088
eigenvalues EBANDS = -559.33105606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27483972 eV
energy without entropy = -90.30057060 energy(sigma->0) = -90.28341668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1292091E-02 (-0.2074011E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0569142 magnetization
Broyden mixing:
rms(total) = 0.20065E-02 rms(broyden)= 0.20048E-02
rms(prec ) = 0.27686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7434
6.0989 2.8780 2.4818 2.0102 0.7627 0.7627 1.0488 1.0488 1.0444 1.0444
0.8815 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2915.59326712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51937596
PAW double counting = 5756.81415085 -5695.40853758
entropy T*S EENTRO = 0.02561872
eigenvalues EBANDS = -559.36363118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27613181 eV
energy without entropy = -90.30175053 energy(sigma->0) = -90.28467139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2942715E-03 (-0.5422020E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0565346 magnetization
Broyden mixing:
rms(total) = 0.88702E-03 rms(broyden)= 0.88621E-03
rms(prec ) = 0.13444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8993
6.9486 3.6575 2.4979 2.4979 1.1783 1.1783 1.2812 1.2812 0.7649 0.7649
1.0292 0.8691 0.7424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2915.64313323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52200218
PAW double counting = 5758.72929047 -5697.32469942
entropy T*S EENTRO = 0.02561478
eigenvalues EBANDS = -559.31565939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27642609 eV
energy without entropy = -90.30204086 energy(sigma->0) = -90.28496434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2884501E-03 (-0.7788973E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0562877 magnetization
Broyden mixing:
rms(total) = 0.15305E-02 rms(broyden)= 0.15297E-02
rms(prec ) = 0.19689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
7.0657 3.8972 2.5644 2.3839 1.5036 1.1340 1.1340 1.0678 1.0678 0.8928
0.7637 0.7637 0.6566 0.6566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2915.63647590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52123298
PAW double counting = 5759.66289336 -5698.25851137
entropy T*S EENTRO = 0.02561565
eigenvalues EBANDS = -559.32162777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27671454 eV
energy without entropy = -90.30233019 energy(sigma->0) = -90.28525309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1560382E-04 (-0.3458818E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0563074 magnetization
Broyden mixing:
rms(total) = 0.11006E-02 rms(broyden)= 0.11006E-02
rms(prec ) = 0.14019E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8499
7.2590 3.8849 2.4881 2.4881 1.6269 1.1724 1.1724 1.1569 1.1569 0.7641
0.7641 1.0691 1.0691 0.8987 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2915.63820487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52149024
PAW double counting = 5759.52197999 -5698.11759161
entropy T*S EENTRO = 0.02562746
eigenvalues EBANDS = -559.32018988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27673014 eV
energy without entropy = -90.30235759 energy(sigma->0) = -90.28527262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 604
total energy-change (2. order) :-0.7538062E-04 (-0.5608914E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0565189 magnetization
Broyden mixing:
rms(total) = 0.87400E-03 rms(broyden)= 0.87251E-03
rms(prec ) = 0.11323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8855
7.5791 4.4529 2.6301 2.6301 2.0164 1.4954 1.0410 1.0410 1.1127 1.1127
0.7644 0.7644 0.9687 0.9687 0.8788 0.7110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2915.60553571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52011286
PAW double counting = 5757.95599303 -5696.55130786
entropy T*S EENTRO = 0.02562465
eigenvalues EBANDS = -559.35185103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27680552 eV
energy without entropy = -90.30243017 energy(sigma->0) = -90.28534707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2195112E-04 (-0.6264363E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0565128 magnetization
Broyden mixing:
rms(total) = 0.59295E-03 rms(broyden)= 0.59292E-03
rms(prec ) = 0.74648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
7.6705 4.5514 2.5883 2.5883 2.1163 1.4575 0.9292 0.9292 1.1156 1.1156
0.7643 0.7643 1.0320 1.0320 0.9136 0.9136 0.7404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2915.61223851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52060309
PAW double counting = 5758.06234440 -5696.65781315
entropy T*S EENTRO = 0.02562730
eigenvalues EBANDS = -559.34550914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27682747 eV
energy without entropy = -90.30245477 energy(sigma->0) = -90.28536991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4950758E-05 (-0.2724814E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0565128 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.09500734
-Hartree energ DENC = -2915.61171738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52056733
PAW double counting = 5758.01758462 -5696.61301434
entropy T*S EENTRO = 0.02563352
eigenvalues EBANDS = -559.34604470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27683242 eV
energy without entropy = -90.30246594 energy(sigma->0) = -90.28537693
--------------------------------------------------------------------------------------------------------
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 -79.6522 2 -79.5937 3 -79.5689 4 -79.5580 5 -93.0688
6 -93.0562 7 -92.9209 8 -92.6249 9 -39.5827 10 -39.6011
11 -39.6228 12 -39.6269 13 -39.5017 14 -39.4094 15 -39.5689
16 -39.5237 17 -39.5695 18 -44.0215
E-fermi : -5.6923 XC(G=0): -2.6524 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1725 2.00000
2 -23.9281 2.00000
3 -23.5824 2.00000
4 -23.2714 2.00000
5 -14.0976 2.00000
6 -13.4219 2.00000
7 -12.5884 2.00000
8 -11.5283 2.00000
9 -10.4223 2.00000
10 -9.8426 2.00000
11 -9.3355 2.00000
12 -9.2744 2.00000
13 -8.8197 2.00000
14 -8.7159 2.00000
15 -8.3623 2.00000
16 -8.0596 2.00000
17 -7.8099 2.00000
18 -7.2465 2.00000
19 -7.1877 2.00000
20 -7.0366 2.00000
21 -6.6976 2.00000
22 -6.3533 2.00003
23 -6.1740 2.00345
24 -5.8937 2.05174
25 -5.8389 1.94198
26 -0.0558 0.00000
27 0.2124 0.00000
28 0.5159 0.00000
29 0.6600 0.00000
30 0.9460 0.00000
31 1.1836 0.00000
32 1.3946 0.00000
33 1.5265 0.00000
34 1.5971 0.00000
35 1.7945 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1730 2.00000
2 -23.9286 2.00000
3 -23.5827 2.00000
4 -23.2720 2.00000
5 -14.0978 2.00000
6 -13.4222 2.00000
7 -12.5888 2.00000
8 -11.5291 2.00000
9 -10.4211 2.00000
10 -9.8433 2.00000
11 -9.3388 2.00000
12 -9.2742 2.00000
13 -8.8192 2.00000
14 -8.7153 2.00000
15 -8.3626 2.00000
16 -8.0607 2.00000
17 -7.8107 2.00000
18 -7.2464 2.00000
19 -7.1883 2.00000
20 -7.0386 2.00000
21 -6.6983 2.00000
22 -6.3554 2.00003
23 -6.1750 2.00338
24 -5.8896 2.04737
25 -5.8450 1.96030
26 0.1344 0.00000
27 0.2707 0.00000
28 0.4970 0.00000
29 0.5835 0.00000
30 0.8841 0.00000
31 1.0239 0.00000
32 1.3270 0.00000
33 1.4087 0.00000
34 1.6191 0.00000
35 1.7207 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1729 2.00000
2 -23.9285 2.00000
3 -23.5828 2.00000
4 -23.2721 2.00000
5 -14.0973 2.00000
6 -13.4222 2.00000
7 -12.5903 2.00000
8 -11.5290 2.00000
9 -10.4175 2.00000
10 -9.8454 2.00000
11 -9.3383 2.00000
12 -9.2781 2.00000
13 -8.8196 2.00000
14 -8.7104 2.00000
15 -8.3639 2.00000
16 -8.0617 2.00000
17 -7.8142 2.00000
18 -7.2445 2.00000
19 -7.1885 2.00000
20 -7.0382 2.00000
21 -6.6974 2.00000
22 -6.3493 2.00003
23 -6.1791 2.00309
24 -5.8950 2.05296
25 -5.8358 1.93171
26 0.0099 0.00000
27 0.2780 0.00000
28 0.4928 0.00000
29 0.6850 0.00000
30 0.9145 0.00000
31 1.0541 0.00000
32 1.1604 0.00000
33 1.5715 0.00000
34 1.6947 0.00000
35 1.7784 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1731 2.00000
2 -23.9285 2.00000
3 -23.5828 2.00000
4 -23.2720 2.00000
5 -14.0979 2.00000
6 -13.4222 2.00000
7 -12.5888 2.00000
8 -11.5290 2.00000
9 -10.4222 2.00000
10 -9.8431 2.00000
11 -9.3358 2.00000
12 -9.2752 2.00000
13 -8.8197 2.00000
14 -8.7163 2.00000
15 -8.3623 2.00000
16 -8.0613 2.00000
17 -7.8103 2.00000
18 -7.2468 2.00000
19 -7.1885 2.00000
20 -7.0377 2.00000
21 -6.6983 2.00000
22 -6.3535 2.00003
23 -6.1750 2.00338
24 -5.8939 2.05192
25 -5.8405 1.94696
26 0.0025 0.00000
27 0.2349 0.00000
28 0.5661 0.00000
29 0.7023 0.00000
30 0.7412 0.00000
31 1.2532 0.00000
32 1.3306 0.00000
33 1.4598 0.00000
34 1.5964 0.00000
35 1.6931 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1728 2.00000
2 -23.9286 2.00000
3 -23.5827 2.00000
4 -23.2721 2.00000
5 -14.0973 2.00000
6 -13.4222 2.00000
7 -12.5903 2.00000
8 -11.5291 2.00000
9 -10.4159 2.00000
10 -9.8458 2.00000
11 -9.3410 2.00000
12 -9.2774 2.00000
13 -8.8187 2.00000
14 -8.7091 2.00000
15 -8.3639 2.00000
16 -8.0622 2.00000
17 -7.8144 2.00000
18 -7.2438 2.00000
19 -7.1885 2.00000
20 -7.0394 2.00000
21 -6.6974 2.00000
22 -6.3509 2.00003
23 -6.1792 2.00308
24 -5.8902 2.04804
25 -5.8407 1.94757
26 0.1928 0.00000
27 0.3286 0.00000
28 0.5245 0.00000
29 0.5985 0.00000
30 0.8272 0.00000
31 1.0472 0.00000
32 1.2002 0.00000
33 1.3914 0.00000
34 1.4503 0.00000
35 1.7039 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1729 2.00000
2 -23.9285 2.00000
3 -23.5827 2.00000
4 -23.2721 2.00000
5 -14.0974 2.00000
6 -13.4222 2.00000
7 -12.5903 2.00000
8 -11.5290 2.00000
9 -10.4171 2.00000
10 -9.8456 2.00000
11 -9.3382 2.00000
12 -9.2784 2.00000
13 -8.8192 2.00000
14 -8.7103 2.00000
15 -8.3634 2.00000
16 -8.0628 2.00000
17 -7.8140 2.00000
18 -7.2440 2.00000
19 -7.1883 2.00000
20 -7.0383 2.00000
21 -6.6972 2.00000
22 -6.3489 2.00004
23 -6.1796 2.00306
24 -5.8945 2.05250
25 -5.8368 1.93511
26 0.0303 0.00000
27 0.3109 0.00000
28 0.5515 0.00000
29 0.6937 0.00000
30 0.8894 0.00000
31 0.9952 0.00000
32 1.3143 0.00000
33 1.4624 0.00000
34 1.5361 0.00000
35 1.6338 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1730 2.00000
2 -23.9286 2.00000
3 -23.5825 2.00000
4 -23.2720 2.00000
5 -14.0979 2.00000
6 -13.4222 2.00000
7 -12.5888 2.00000
8 -11.5291 2.00000
9 -10.4207 2.00000
10 -9.8436 2.00000
11 -9.3387 2.00000
12 -9.2745 2.00000
13 -8.8188 2.00000
14 -8.7150 2.00000
15 -8.3623 2.00000
16 -8.0618 2.00000
17 -7.8106 2.00000
18 -7.2457 2.00000
19 -7.1883 2.00000
20 -7.0389 2.00000
21 -6.6981 2.00000
22 -6.3549 2.00003
23 -6.1752 2.00336
24 -5.8889 2.04662
25 -5.8460 1.96306
26 0.1284 0.00000
27 0.3082 0.00000
28 0.5587 0.00000
29 0.7015 0.00000
30 0.8991 0.00000
31 0.9917 0.00000
32 1.2391 0.00000
33 1.3639 0.00000
34 1.5161 0.00000
35 1.6270 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1725 2.00000
2 -23.9282 2.00000
3 -23.5823 2.00000
4 -23.2717 2.00000
5 -14.0972 2.00000
6 -13.4219 2.00000
7 -12.5900 2.00000
8 -11.5288 2.00000
9 -10.4154 2.00000
10 -9.8457 2.00000
11 -9.3407 2.00000
12 -9.2774 2.00000
13 -8.8179 2.00000
14 -8.7087 2.00000
15 -8.3631 2.00000
16 -8.0629 2.00000
17 -7.8139 2.00000
18 -7.2427 2.00000
19 -7.1875 2.00000
20 -7.0390 2.00000
21 -6.6965 2.00000
22 -6.3499 2.00003
23 -6.1794 2.00307
24 -5.8892 2.04690
25 -5.8412 1.94913
26 0.1781 0.00000
27 0.3554 0.00000
28 0.5783 0.00000
29 0.6298 0.00000
30 0.8980 0.00000
31 1.1069 0.00000
32 1.1945 0.00000
33 1.3454 0.00000
34 1.4781 0.00000
35 1.6207 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
13.675 -16.756 -0.035 -0.017 0.006 0.044 0.022 -0.008
-16.756 20.560 0.044 0.022 -0.008 -0.056 -0.028 0.010
-0.035 0.044 -10.246 0.020 -0.051 12.655 -0.027 0.068
-0.017 0.022 0.020 -10.241 0.060 -0.027 12.648 -0.080
0.006 -0.008 -0.051 0.060 -10.333 0.068 -0.080 12.772
0.044 -0.056 12.655 -0.027 0.068 -15.550 0.036 -0.091
0.022 -0.028 -0.027 12.648 -0.080 0.036 -15.541 0.108
-0.008 0.010 0.068 -0.080 12.772 -0.091 0.108 -15.707
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.122 0.060 -0.021 0.049 0.025 -0.009
0.579 0.140 0.113 0.056 -0.021 0.022 0.011 -0.004
0.122 0.113 2.285 -0.043 0.105 0.289 -0.028 0.070
0.060 0.056 -0.043 2.284 -0.118 -0.028 0.283 -0.082
-0.021 -0.021 0.105 -0.118 2.463 0.070 -0.082 0.409
0.049 0.022 0.289 -0.028 0.070 0.041 -0.008 0.020
0.025 0.011 -0.028 0.283 -0.082 -0.008 0.041 -0.023
-0.009 -0.004 0.070 -0.082 0.409 0.020 -0.023 0.076
------------------------ 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 143.02970 1066.15531 -267.09211 -35.36933 -153.13094 -625.09576
Hartree 895.77585 1465.64850 554.20657 -16.17245 -90.24930 -456.60945
E(xc) -204.41309 -203.48380 -204.55206 -0.09053 -0.22390 -0.35144
Local -1626.39466 -3076.42806 -879.99635 42.57941 232.96695 1071.76685
n-local 15.44782 15.55527 16.68740 -0.69642 -0.07109 0.52479
augment 7.92026 6.25240 8.01643 0.67933 0.55709 0.23598
Kinetic 758.73328 715.99012 762.07450 9.23281 10.03028 9.15716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3677916 -2.7771966 -3.1225666 0.1628068 -0.1209198 -0.3718674
in kB -3.7936221 -4.4495615 -5.0029055 0.2608454 -0.1937349 -0.5957976
external PRESSURE = -4.4153630 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
-----------------------------------------------------------------------------------------------
-.480E+02 0.171E+03 0.625E+02 0.505E+02 -.185E+03 -.696E+02 -.269E+01 0.142E+02 0.713E+01 0.779E-03 -.197E-02 -.765E-03
-.521E+02 -.547E+02 0.940E+02 0.382E+02 0.530E+02 -.967E+02 0.140E+02 0.177E+01 0.269E+01 0.170E-02 -.935E-03 0.268E-03
0.690E+02 0.821E+02 -.163E+03 -.670E+02 -.893E+02 0.179E+03 -.191E+01 0.716E+01 -.156E+02 -.120E-04 -.147E-02 -.872E-03
0.545E+02 -.128E+03 0.459E+02 -.263E+02 0.112E+03 -.601E+02 -.282E+02 0.161E+02 0.143E+02 -.919E-04 0.152E-03 -.218E-03
0.926E+02 0.151E+03 0.442E+01 -.950E+02 -.153E+03 -.450E+01 0.235E+01 0.277E+01 0.151E+00 0.177E-02 -.142E-02 -.182E-02
-.162E+03 0.664E+02 0.406E+02 0.166E+03 -.671E+02 -.409E+02 -.364E+01 0.742E+00 0.251E+00 -.190E-03 -.345E-02 0.711E-03
0.835E+02 -.699E+02 -.152E+03 -.851E+02 0.720E+02 0.154E+03 0.155E+01 -.217E+01 -.249E+01 -.286E-03 0.528E-03 0.393E-03
-.525E+02 -.145E+03 0.482E+02 0.533E+02 0.149E+03 -.487E+02 -.703E+00 -.381E+01 0.523E+00 0.522E-03 0.234E-02 -.279E-03
0.406E+01 0.444E+02 -.252E+02 -.376E+01 -.471E+02 0.269E+02 -.283E+00 0.263E+01 -.175E+01 0.807E-04 -.741E-04 -.201E-03
0.412E+02 0.194E+02 0.300E+02 -.435E+02 -.196E+02 -.321E+02 0.233E+01 0.216E+00 0.208E+01 0.148E-03 -.159E-03 -.334E-04
-.290E+02 0.222E+02 0.409E+02 0.302E+02 -.234E+02 -.436E+02 -.118E+01 0.117E+01 0.272E+01 -.200E-04 -.240E-03 0.191E-03
-.439E+02 0.783E+01 -.281E+02 0.460E+02 -.783E+01 0.305E+02 -.209E+01 0.441E-01 -.236E+01 -.693E-04 -.218E-03 -.143E-03
0.460E+02 -.890E+01 -.234E+02 -.491E+02 0.910E+01 0.241E+02 0.305E+01 -.199E+00 -.778E+00 -.194E-03 -.408E-06 0.762E-04
-.150E+02 -.205E+02 -.458E+02 0.169E+02 0.215E+02 0.481E+02 -.183E+01 -.102E+01 -.239E+01 0.761E-04 0.115E-03 0.143E-03
0.177E+02 -.362E+02 0.108E+02 -.203E+02 0.377E+02 -.105E+02 0.268E+01 -.149E+01 -.453E+00 0.167E-03 0.300E-03 -.460E-04
-.172E+02 -.197E+02 0.387E+02 0.182E+02 0.203E+02 -.416E+02 -.983E+00 -.626E+00 0.285E+01 0.344E-04 0.218E-03 0.575E-04
-.317E+02 -.259E+02 -.197E+02 0.337E+02 0.270E+02 0.218E+02 -.199E+01 -.105E+01 -.209E+01 -.778E-04 0.162E-03 -.117E-03
0.586E+02 -.852E+02 0.336E+02 -.629E+02 0.919E+02 -.365E+02 0.420E+01 -.668E+01 0.297E+01 -.154E-03 0.424E-03 -.133E-03
-----------------------------------------------------------------------------------------------
0.154E+02 -.298E+02 -.769E+01 -.355E-13 0.568E-13 0.142E-13 -.154E+02 0.298E+02 0.771E+01 0.418E-02 -.570E-02 -.278E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66341 2.52059 4.88235 -0.098969 -0.036555 0.005713
5.42061 4.98713 4.14345 0.007167 0.054058 -0.032239
2.95323 3.50504 6.77156 0.027959 0.019211 -0.005280
2.89175 5.90387 5.66890 0.023637 -0.093872 0.049825
3.26147 2.29822 5.70558 -0.014550 0.002657 0.075146
5.92335 3.46234 4.42791 -0.074214 0.007411 -0.004631
2.55485 5.07287 7.05498 -0.031511 0.006587 -0.013052
5.60060 6.61322 3.98775 0.031855 0.129498 -0.031619
3.39205 1.05562 6.51424 0.012132 -0.016970 -0.061620
2.14987 2.19378 4.71551 0.034326 0.013642 0.008662
6.47980 2.90968 3.16562 0.022157 -0.069140 0.003458
6.91684 3.44870 5.53512 0.093650 0.044505 0.010917
1.11474 5.17394 7.41440 -0.073311 -0.001274 -0.020348
3.40830 5.55224 8.17424 0.026453 -0.021325 -0.007256
4.31184 7.33022 4.18724 0.048749 -0.028071 -0.093938
6.08897 6.91453 2.60741 0.064905 -0.015076 0.033306
6.57700 7.11551 5.00133 0.034269 -0.013884 -0.030314
2.39219 6.66768 5.35299 -0.134704 0.018599 0.113270
-----------------------------------------------------------------------------------
total drift: 0.005420 -0.017636 0.016499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2768324214 eV
energy without entropy= -90.3024659381 energy(sigma->0) = -90.28537693
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.218
2 1.231 2.984 0.004 4.220
3 1.234 2.979 0.005 4.218
4 1.241 2.961 0.010 4.212
5 0.670 0.954 0.309 1.933
6 0.669 0.961 0.316 1.946
7 0.672 0.961 0.303 1.936
8 0.685 0.977 0.206 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 162.477
User time (sec): 161.570
System time (sec): 0.908
Elapsed time (sec): 162.661
Maximum memory used (kb): 892332.
Average memory used (kb): N/A
Minor page faults: 163058
Major page faults: 0
Voluntary context switches: 3135