iterations/neb0_image01_iter278_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 09:28:46
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 0.461 0.260 0.481- 5 1.64 6 1.64
2 0.552 0.479 0.351- 6 1.64 8 1.65
3 0.323 0.367 0.687- 5 1.64 7 1.65
4 0.275 0.628 0.617- 18 0.97 7 1.66
5 0.327 0.248 0.574- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.594 0.340 0.427- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.254 0.511 0.731- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.117 0.645- 5 1.49
10 0.207 0.256 0.485- 5 1.50
11 0.661 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.49
13 0.106 0.493 0.744- 7 1.49
14 0.319 0.550 0.859- 7 1.49
15 0.410 0.684 0.302- 8 1.49
16 0.653 0.705 0.281- 8 1.49
17 0.551 0.689 0.501- 8 1.50
18 0.359 0.677 0.618- 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)
0.461144490 0.260143450 0.480695470
0.551845330 0.479047360 0.350612700
0.322649320 0.366916560 0.687102970
0.275142350 0.628450100 0.616510300
0.327056030 0.247823030 0.574147810
0.594105110 0.340074040 0.426531550
0.253629160 0.510529410 0.731389620
0.541249850 0.643293370 0.358701820
0.334116160 0.116624850 0.644699900
0.207002010 0.256179130 0.485325620
0.660762760 0.252154860 0.326908100
0.682646890 0.372415000 0.542424020
0.106370690 0.493041380 0.743640420
0.319293580 0.550487640 0.859030190
0.409743630 0.684421400 0.302351350
0.653063210 0.704781520 0.281443690
0.550806060 0.689286530 0.501442790
0.359459290 0.676847990 0.618099560
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)
0.46114449 0.26014345 0.48069547
0.55184533 0.47904736 0.35061270
0.32264932 0.36691656 0.68710297
0.27514235 0.62845010 0.61651030
0.32705603 0.24782303 0.57414781
0.59410511 0.34007404 0.42653155
0.25362916 0.51052941 0.73138962
0.54124985 0.64329337 0.35870182
0.33411616 0.11662485 0.64469990
0.20700201 0.25617913 0.48532562
0.66076276 0.25215486 0.32690810
0.68264689 0.37241500 0.54242402
0.10637069 0.49304138 0.74364042
0.31929358 0.55048764 0.85903019
0.40974363 0.68442140 0.30235135
0.65306321 0.70478152 0.28144369
0.55080606 0.68928653 0.50144279
0.35945929 0.67684799 0.61809956
position of ions in cartesian coordinates (Angst):
4.61144490 2.60143450 4.80695470
5.51845330 4.79047360 3.50612700
3.22649320 3.66916560 6.87102970
2.75142350 6.28450100 6.16510300
3.27056030 2.47823030 5.74147810
5.94105110 3.40074040 4.26531550
2.53629160 5.10529410 7.31389620
5.41249850 6.43293370 3.58701820
3.34116160 1.16624850 6.44699900
2.07002010 2.56179130 4.85325620
6.60762760 2.52154860 3.26908100
6.82646890 3.72415000 5.42424020
1.06370690 4.93041380 7.43640420
3.19293580 5.50487640 8.59030190
4.09743630 6.84421400 3.02351350
6.53063210 7.04781520 2.81443690
5.50806060 6.89286530 5.01442790
3.59459290 6.76847990 6.18099560
--------------------------------------------------------------------------------------------------------
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 1351
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 : 632
total energy-change (2. order) : 0.3622404E+03 (-0.1432471E+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 = 839.23951058
-Hartree energ DENC = -2634.87960037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79793149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00955193
eigenvalues EBANDS = -274.65176433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.24044729 eV
energy without entropy = 362.23089535 energy(sigma->0) = 362.23726331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3592928E+03 (-0.3470548E+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 = 839.23951058
-Hartree energ DENC = -2634.87960037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79793149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145272
eigenvalues EBANDS = -633.93650741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.94760500 eV
energy without entropy = 2.94615228 energy(sigma->0) = 2.94712076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9856695E+02 (-0.9822451E+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 = 839.23951058
-Hartree energ DENC = -2634.87960037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79793149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02016606
eigenvalues EBANDS = -732.52216878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61934303 eV
energy without entropy = -95.63950909 energy(sigma->0) = -95.62606505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4566134E+01 (-0.4553480E+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 = 839.23951058
-Hartree energ DENC = -2634.87960037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79793149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02947514
eigenvalues EBANDS = -737.09761138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18547655 eV
energy without entropy = -100.21495169 energy(sigma->0) = -100.19530159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8832163E-01 (-0.8827885E-01)
number of electron 50.0000157 magnetization
augmentation part 2.6685571 magnetization
Broyden mixing:
rms(total) = 0.22129E+01 rms(broyden)= 0.22119E+01
rms(prec ) = 0.27235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2634.87960037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79793149
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02902405
eigenvalues EBANDS = -737.18548192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27379818 eV
energy without entropy = -100.30282223 energy(sigma->0) = -100.28347286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8587594E+01 (-0.3098960E+01)
number of electron 50.0000134 magnetization
augmentation part 2.1039886 magnetization
Broyden mixing:
rms(total) = 0.11638E+01 rms(broyden)= 0.11634E+01
rms(prec ) = 0.12962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2737.73333178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55054273
PAW double counting = 3092.98860085 -3031.39053848
entropy T*S EENTRO = 0.01812165
eigenvalues EBANDS = -630.99426065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68620392 eV
energy without entropy = -91.70432557 energy(sigma->0) = -91.69224447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7953006E+00 (-0.1846173E+00)
number of electron 50.0000131 magnetization
augmentation part 2.0174450 magnetization
Broyden mixing:
rms(total) = 0.48330E+00 rms(broyden)= 0.48324E+00
rms(prec ) = 0.58929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
1.1446 1.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2763.58193699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61267190
PAW double counting = 4694.89655716 -4633.39979521
entropy T*S EENTRO = 0.01707808
eigenvalues EBANDS = -606.31014000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89090328 eV
energy without entropy = -90.90798136 energy(sigma->0) = -90.89659597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3773101E+00 (-0.5509866E-01)
number of electron 50.0000132 magnetization
augmentation part 2.0413497 magnetization
Broyden mixing:
rms(total) = 0.16926E+00 rms(broyden)= 0.16925E+00
rms(prec ) = 0.22970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2093 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2778.34976010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83702701
PAW double counting = 5393.04374414 -5331.54452848
entropy T*S EENTRO = 0.01657289
eigenvalues EBANDS = -592.39131039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51359316 eV
energy without entropy = -90.53016605 energy(sigma->0) = -90.51911745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8623454E-01 (-0.1372592E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0440883 magnetization
Broyden mixing:
rms(total) = 0.42723E-01 rms(broyden)= 0.42700E-01
rms(prec ) = 0.84686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5171
2.3705 1.1047 1.1047 1.4887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2794.48594578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88112573
PAW double counting = 5703.48219174 -5642.03911536
entropy T*S EENTRO = 0.01612596
eigenvalues EBANDS = -577.15640268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42735862 eV
energy without entropy = -90.44348458 energy(sigma->0) = -90.43273394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.5338651E-02 (-0.4444144E-02)
number of electron 50.0000132 magnetization
augmentation part 2.0333057 magnetization
Broyden mixing:
rms(total) = 0.31237E-01 rms(broyden)= 0.31223E-01
rms(prec ) = 0.53602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
2.2813 2.2813 0.9069 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2803.04809790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24158244
PAW double counting = 5737.23707295 -5675.80643081
entropy T*S EENTRO = 0.01598832
eigenvalues EBANDS = -568.93679675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42201997 eV
energy without entropy = -90.43800829 energy(sigma->0) = -90.42734941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3701197E-02 (-0.6366551E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0352477 magnetization
Broyden mixing:
rms(total) = 0.14574E-01 rms(broyden)= 0.14572E-01
rms(prec ) = 0.32956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.6716 1.9545 1.0892 1.0892 1.2278 1.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2804.15930764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20139179
PAW double counting = 5687.49877291 -5626.03629705
entropy T*S EENTRO = 0.01575170
eigenvalues EBANDS = -567.82069464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42572116 eV
energy without entropy = -90.44147286 energy(sigma->0) = -90.43097173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3484487E-02 (-0.6974478E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0398253 magnetization
Broyden mixing:
rms(total) = 0.12646E-01 rms(broyden)= 0.12635E-01
rms(prec ) = 0.22983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.6520 2.5705 0.9523 1.1217 1.1217 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2806.48031274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26700076
PAW double counting = 5683.59024285 -5622.11416478
entropy T*S EENTRO = 0.01543493
eigenvalues EBANDS = -565.58206844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42920565 eV
energy without entropy = -90.44464058 energy(sigma->0) = -90.43435063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2713846E-02 (-0.1347077E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0389122 magnetization
Broyden mixing:
rms(total) = 0.76956E-02 rms(broyden)= 0.76949E-02
rms(prec ) = 0.14695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6652
3.4250 2.5077 2.0656 0.9308 1.0893 1.0893 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2807.39097271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25471174
PAW double counting = 5664.88922043 -5603.41034962
entropy T*S EENTRO = 0.01547702
eigenvalues EBANDS = -564.66466812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43191950 eV
energy without entropy = -90.44739652 energy(sigma->0) = -90.43707850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3117845E-02 (-0.1631726E-03)
number of electron 50.0000132 magnetization
augmentation part 2.0372343 magnetization
Broyden mixing:
rms(total) = 0.60951E-02 rms(broyden)= 0.60912E-02
rms(prec ) = 0.94739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7292
4.4467 2.5533 2.3011 1.1401 1.1401 1.0712 0.9092 1.0004 1.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2808.82851187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28951113
PAW double counting = 5676.00398585 -5614.52612125
entropy T*S EENTRO = 0.01542666
eigenvalues EBANDS = -563.26398964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43503734 eV
energy without entropy = -90.45046400 energy(sigma->0) = -90.44017956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2115798E-02 (-0.4333758E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0361962 magnetization
Broyden mixing:
rms(total) = 0.44408E-02 rms(broyden)= 0.44394E-02
rms(prec ) = 0.65014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7716
5.1979 2.6744 2.3294 1.0676 1.0676 1.4158 1.0809 1.0809 0.9008 0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2809.29452974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30021033
PAW double counting = 5679.56671868 -5618.09193932
entropy T*S EENTRO = 0.01532768
eigenvalues EBANDS = -562.80760254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43715314 eV
energy without entropy = -90.45248082 energy(sigma->0) = -90.44226237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1266193E-02 (-0.7383373E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0380178 magnetization
Broyden mixing:
rms(total) = 0.36550E-02 rms(broyden)= 0.36509E-02
rms(prec ) = 0.50553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8732
5.9806 3.0442 2.6145 1.7807 0.9993 0.9993 1.1268 1.1268 1.0281 1.0281
0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2809.24274838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28806911
PAW double counting = 5674.86046517 -5613.38168516
entropy T*S EENTRO = 0.01528919
eigenvalues EBANDS = -562.85247103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43841933 eV
energy without entropy = -90.45370852 energy(sigma->0) = -90.44351573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8532541E-03 (-0.1862793E-04)
number of electron 50.0000132 magnetization
augmentation part 2.0380439 magnetization
Broyden mixing:
rms(total) = 0.21479E-02 rms(broyden)= 0.21473E-02
rms(prec ) = 0.27288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8286
6.4296 3.0612 2.5110 1.9843 0.9810 0.9810 1.1249 1.1249 1.0026 1.0026
0.9328 0.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2809.30637712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28722223
PAW double counting = 5676.35319822 -5614.87440793
entropy T*S EENTRO = 0.01533194
eigenvalues EBANDS = -562.78890170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43927259 eV
energy without entropy = -90.45460453 energy(sigma->0) = -90.44438324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1385321E-03 (-0.4211177E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0380281 magnetization
Broyden mixing:
rms(total) = 0.14195E-02 rms(broyden)= 0.14191E-02
rms(prec ) = 0.18715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
6.6155 3.3404 2.5943 2.2505 1.5662 0.9802 0.9802 1.1422 1.1422 1.0782
1.0782 0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2809.25994386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28438240
PAW double counting = 5675.85700010 -5614.37777482
entropy T*S EENTRO = 0.01533150
eigenvalues EBANDS = -562.83306821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43941112 eV
energy without entropy = -90.45474262 energy(sigma->0) = -90.44452162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2518718E-03 (-0.6605760E-05)
number of electron 50.0000132 magnetization
augmentation part 2.0375067 magnetization
Broyden mixing:
rms(total) = 0.64400E-03 rms(broyden)= 0.64283E-03
rms(prec ) = 0.87023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9037
7.2535 3.9074 2.6274 2.3173 1.6105 0.9733 0.9733 1.0945 1.0945 1.0699
1.0699 0.9507 0.8548 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2809.28301955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28607354
PAW double counting = 5678.10575438 -5616.62709580
entropy T*S EENTRO = 0.01533563
eigenvalues EBANDS = -562.81137296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43966299 eV
energy without entropy = -90.45499862 energy(sigma->0) = -90.44477487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3447294E-04 (-0.4806054E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0374992 magnetization
Broyden mixing:
rms(total) = 0.55727E-03 rms(broyden)= 0.55720E-03
rms(prec ) = 0.71928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9236
7.4035 4.1146 2.6608 2.4066 1.8844 1.0018 1.0018 1.1455 1.1455 1.1609
1.1609 1.0026 1.0026 0.9126 0.8493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2809.26653012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28525793
PAW double counting = 5677.79194005 -5616.31323015
entropy T*S EENTRO = 0.01533196
eigenvalues EBANDS = -562.82712891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43969746 eV
energy without entropy = -90.45502942 energy(sigma->0) = -90.44480812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4351002E-04 (-0.7610827E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0375768 magnetization
Broyden mixing:
rms(total) = 0.22033E-03 rms(broyden)= 0.22005E-03
rms(prec ) = 0.26784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9501
7.6774 4.6707 2.7721 2.5610 2.0594 0.9927 0.9927 1.1454 1.1454 1.2636
1.1545 1.1545 0.9605 0.9605 0.8459 0.8459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2809.25311269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28483379
PAW double counting = 5677.12298695 -5615.64424482
entropy T*S EENTRO = 0.01532868
eigenvalues EBANDS = -562.84019466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43974097 eV
energy without entropy = -90.45506965 energy(sigma->0) = -90.44485053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1405583E-04 (-0.2786126E-06)
number of electron 50.0000132 magnetization
augmentation part 2.0376063 magnetization
Broyden mixing:
rms(total) = 0.17993E-03 rms(broyden)= 0.17984E-03
rms(prec ) = 0.22753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8981
7.7312 4.7080 2.6795 2.6795 2.0963 1.5246 0.9964 0.9964 1.0745 1.0745
1.0864 1.0864 0.9290 0.9290 0.8498 0.9127 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2809.25208809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28485308
PAW double counting = 5676.93786768 -5615.45919995
entropy T*S EENTRO = 0.01532892
eigenvalues EBANDS = -562.84117845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43975503 eV
energy without entropy = -90.45508395 energy(sigma->0) = -90.44486467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3058535E-05 (-0.6310929E-07)
number of electron 50.0000132 magnetization
augmentation part 2.0376063 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.23951058
-Hartree energ DENC = -2809.25156370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28479747
PAW double counting = 5676.88117071 -5615.40251507
entropy T*S EENTRO = 0.01532844
eigenvalues EBANDS = -562.84163772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43975809 eV
energy without entropy = -90.45508653 energy(sigma->0) = -90.44486757
--------------------------------------------------------------------------------------------------------
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 -79.6466 2 -79.7038 3 -79.6414 4 -79.6300 5 -93.0876
6 -93.1115 7 -93.0215 8 -92.8690 9 -39.5918 10 -39.5827
11 -39.6366 12 -39.6305 13 -39.6746 14 -39.6622 15 -39.7603
16 -39.7918 17 -39.9202 18 -43.9058
E-fermi : -5.8004 XC(G=0): -2.6598 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1820 2.00000
2 -23.9895 2.00000
3 -23.6627 2.00000
4 -23.3134 2.00000
5 -14.0770 2.00000
6 -13.3454 2.00000
7 -12.6066 2.00000
8 -11.5555 2.00000
9 -10.5728 2.00000
10 -9.7284 2.00000
11 -9.4384 2.00000
12 -9.2702 2.00000
13 -9.0338 2.00000
14 -8.6015 2.00000
15 -8.4571 2.00000
16 -8.1985 2.00000
17 -7.8841 2.00000
18 -7.7005 2.00000
19 -7.1615 2.00000
20 -6.8211 2.00000
21 -6.6847 2.00000
22 -6.5629 2.00000
23 -6.3758 2.00037
24 -6.2214 2.01123
25 -5.9643 1.98958
26 -0.0391 0.00000
27 0.0416 0.00000
28 0.5475 0.00000
29 0.6663 0.00000
30 0.6948 0.00000
31 1.1036 0.00000
32 1.3822 0.00000
33 1.5171 0.00000
34 1.6008 0.00000
35 1.6603 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1827 2.00000
2 -23.9900 2.00000
3 -23.6632 2.00000
4 -23.3139 2.00000
5 -14.0772 2.00000
6 -13.3457 2.00000
7 -12.6072 2.00000
8 -11.5557 2.00000
9 -10.5723 2.00000
10 -9.7284 2.00000
11 -9.4411 2.00000
12 -9.2703 2.00000
13 -9.0335 2.00000
14 -8.6019 2.00000
15 -8.4570 2.00000
16 -8.1982 2.00000
17 -7.8852 2.00000
18 -7.7014 2.00000
19 -7.1639 2.00000
20 -6.8225 2.00000
21 -6.6853 2.00000
22 -6.5641 2.00000
23 -6.3789 2.00034
24 -6.2153 2.01248
25 -5.9700 2.00256
26 0.0392 0.00000
27 0.0783 0.00000
28 0.5688 0.00000
29 0.6832 0.00000
30 0.7635 0.00000
31 0.9407 0.00000
32 1.2475 0.00000
33 1.4383 0.00000
34 1.6583 0.00000
35 1.6733 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9900 2.00000
3 -23.6632 2.00000
4 -23.3138 2.00000
5 -14.0769 2.00000
6 -13.3455 2.00000
7 -12.6082 2.00000
8 -11.5562 2.00000
9 -10.5704 2.00000
10 -9.7289 2.00000
11 -9.4391 2.00000
12 -9.2720 2.00000
13 -9.0334 2.00000
14 -8.6004 2.00000
15 -8.4605 2.00000
16 -8.2003 2.00000
17 -7.8881 2.00000
18 -7.7001 2.00000
19 -7.1609 2.00000
20 -6.8226 2.00000
21 -6.6888 2.00000
22 -6.5633 2.00000
23 -6.3739 2.00038
24 -6.2226 2.01100
25 -5.9582 1.97424
26 -0.0074 0.00000
27 0.0780 0.00000
28 0.5093 0.00000
29 0.6427 0.00000
30 0.9656 0.00000
31 0.9816 0.00000
32 1.0542 0.00000
33 1.4305 0.00000
34 1.5903 0.00000
35 1.6912 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9899 2.00000
3 -23.6633 2.00000
4 -23.3137 2.00000
5 -14.0773 2.00000
6 -13.3453 2.00000
7 -12.6072 2.00000
8 -11.5563 2.00000
9 -10.5726 2.00000
10 -9.7292 2.00000
11 -9.4397 2.00000
12 -9.2716 2.00000
13 -9.0323 2.00000
14 -8.6007 2.00000
15 -8.4575 2.00000
16 -8.1998 2.00000
17 -7.8855 2.00000
18 -7.7008 2.00000
19 -7.1643 2.00000
20 -6.8185 2.00000
21 -6.6854 2.00000
22 -6.5617 2.00000
23 -6.3813 2.00032
24 -6.2219 2.01114
25 -5.9648 1.99095
26 0.0342 0.00000
27 0.0998 0.00000
28 0.4864 0.00000
29 0.6545 0.00000
30 0.7681 0.00000
31 1.0079 0.00000
32 1.1598 0.00000
33 1.4128 0.00000
34 1.6228 0.00000
35 1.6987 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9899 2.00000
3 -23.6632 2.00000
4 -23.3139 2.00000
5 -14.0768 2.00000
6 -13.3454 2.00000
7 -12.6083 2.00000
8 -11.5560 2.00000
9 -10.5697 2.00000
10 -9.7284 2.00000
11 -9.4414 2.00000
12 -9.2717 2.00000
13 -9.0326 2.00000
14 -8.6003 2.00000
15 -8.4602 2.00000
16 -8.1996 2.00000
17 -7.8884 2.00000
18 -7.7002 2.00000
19 -7.1626 2.00000
20 -6.8231 2.00000
21 -6.6884 2.00000
22 -6.5635 2.00000
23 -6.3762 2.00036
24 -6.2158 2.01237
25 -5.9628 1.98604
26 0.0518 0.00000
27 0.1013 0.00000
28 0.5894 0.00000
29 0.7012 0.00000
30 0.8404 0.00000
31 1.0330 0.00000
32 1.2055 0.00000
33 1.2921 0.00000
34 1.4651 0.00000
35 1.5356 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1826 2.00000
2 -23.9899 2.00000
3 -23.6633 2.00000
4 -23.3137 2.00000
5 -14.0770 2.00000
6 -13.3451 2.00000
7 -12.6083 2.00000
8 -11.5563 2.00000
9 -10.5699 2.00000
10 -9.7291 2.00000
11 -9.4398 2.00000
12 -9.2731 2.00000
13 -9.0316 2.00000
14 -8.5990 2.00000
15 -8.4605 2.00000
16 -8.2011 2.00000
17 -7.8889 2.00000
18 -7.6998 2.00000
19 -7.1628 2.00000
20 -6.8189 2.00000
21 -6.6887 2.00000
22 -6.5613 2.00000
23 -6.3787 2.00034
24 -6.2227 2.01097
25 -5.9579 1.97341
26 0.0430 0.00000
27 0.1284 0.00000
28 0.5332 0.00000
29 0.6748 0.00000
30 0.7997 0.00000
31 0.9951 0.00000
32 1.1358 0.00000
33 1.3205 0.00000
34 1.4493 0.00000
35 1.7500 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1825 2.00000
2 -23.9899 2.00000
3 -23.6632 2.00000
4 -23.3139 2.00000
5 -14.0773 2.00000
6 -13.3453 2.00000
7 -12.6073 2.00000
8 -11.5561 2.00000
9 -10.5718 2.00000
10 -9.7287 2.00000
11 -9.4417 2.00000
12 -9.2713 2.00000
13 -9.0316 2.00000
14 -8.6005 2.00000
15 -8.4572 2.00000
16 -8.1990 2.00000
17 -7.8858 2.00000
18 -7.7011 2.00000
19 -7.1661 2.00000
20 -6.8190 2.00000
21 -6.6851 2.00000
22 -6.5621 2.00000
23 -6.3833 2.00030
24 -6.2152 2.01251
25 -5.9696 2.00181
26 0.0536 0.00000
27 0.1743 0.00000
28 0.6144 0.00000
29 0.6447 0.00000
30 0.7961 0.00000
31 0.9904 0.00000
32 1.1899 0.00000
33 1.2750 0.00000
34 1.4131 0.00000
35 1.5971 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1822 2.00000
2 -23.9895 2.00000
3 -23.6628 2.00000
4 -23.3134 2.00000
5 -14.0768 2.00000
6 -13.3450 2.00000
7 -12.6082 2.00000
8 -11.5558 2.00000
9 -10.5689 2.00000
10 -9.7284 2.00000
11 -9.4417 2.00000
12 -9.2724 2.00000
13 -9.0304 2.00000
14 -8.5986 2.00000
15 -8.4598 2.00000
16 -8.2000 2.00000
17 -7.8888 2.00000
18 -7.6992 2.00000
19 -7.1641 2.00000
20 -6.8189 2.00000
21 -6.6878 2.00000
22 -6.5612 2.00000
23 -6.3801 2.00033
24 -6.2153 2.01248
25 -5.9622 1.98449
26 0.0915 0.00000
27 0.1582 0.00000
28 0.5828 0.00000
29 0.6558 0.00000
30 0.9471 0.00000
31 1.0897 0.00000
32 1.1262 0.00000
33 1.2867 0.00000
34 1.4097 0.00000
35 1.5095 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 -16.755 -0.033 -0.020 0.001 0.041 0.025 -0.001
-16.755 20.559 0.042 0.025 -0.001 -0.053 -0.031 0.002
-0.033 0.042 -10.234 0.018 -0.041 12.640 -0.025 0.055
-0.020 0.025 0.018 -10.249 0.067 -0.025 12.660 -0.090
0.001 -0.001 -0.041 0.067 -10.332 0.055 -0.090 12.771
0.041 -0.053 12.640 -0.025 0.055 -15.530 0.033 -0.074
0.025 -0.031 -0.025 12.660 -0.090 0.033 -15.557 0.121
-0.001 0.002 0.055 -0.090 12.771 -0.074 0.121 -15.706
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.112 0.067 -0.005 0.045 0.027 -0.002
0.578 0.139 0.106 0.062 -0.003 0.020 0.012 -0.001
0.112 0.106 2.264 -0.037 0.083 0.275 -0.025 0.057
0.067 0.062 -0.037 2.305 -0.135 -0.025 0.297 -0.092
-0.005 -0.003 0.083 -0.135 2.460 0.057 -0.092 0.408
0.045 0.020 0.275 -0.025 0.057 0.038 -0.007 0.016
0.027 0.012 -0.025 0.297 -0.092 -0.007 0.044 -0.026
-0.002 -0.001 0.057 -0.092 0.408 0.016 -0.026 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 -29.70695 857.34489 11.59956 -18.63404 -96.35056 -591.81435
Hartree 706.41835 1311.81271 791.03139 -36.92462 -56.21099 -425.83312
E(xc) -204.02007 -203.46747 -204.24049 0.12637 -0.09077 -0.31306
Local -1252.24417 -2726.59615 -1395.40783 65.18234 148.56127 1005.65647
n-local 17.01075 16.64302 15.73581 0.40950 -0.29067 -0.16501
augment 6.93098 6.62503 8.11433 -0.66094 0.22490 0.41387
Kinetic 744.46144 726.73619 762.19116 -9.56662 4.08461 12.00989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6166112 -3.3687264 -3.4430209 -0.0680126 -0.0722208 -0.0453051
in kB -5.7944525 -5.3972971 -5.5163301 -0.1089683 -0.1157105 -0.0725868
external PRESSURE = -5.5693599 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.159E+03 0.574E+02 0.276E+02 -.173E+03 -.654E+02 -.348E+00 0.134E+02 0.793E+01 0.116E-03 -.611E-03 0.283E-03
-.475E+02 -.340E+02 0.143E+03 0.412E+02 0.287E+02 -.160E+03 0.636E+01 0.536E+01 0.170E+02 0.374E-03 0.264E-03 0.297E-03
0.122E+02 0.646E+02 -.150E+03 0.652E-01 -.686E+02 0.164E+03 -.124E+02 0.412E+01 -.139E+02 -.228E-03 -.364E-03 0.357E-04
0.996E+02 -.154E+03 0.413E+02 -.130E+03 0.157E+03 -.639E+02 0.308E+02 -.328E+01 0.227E+02 -.621E-03 0.675E-03 0.352E-04
0.105E+03 0.137E+03 0.912E+00 -.107E+03 -.140E+03 -.124E+01 0.261E+01 0.226E+01 0.251E+00 -.251E-03 -.633E-03 -.246E-04
-.156E+03 0.666E+02 0.164E+02 0.160E+03 -.675E+02 -.159E+02 -.377E+01 0.701E+00 -.407E+00 0.426E-03 -.475E-03 0.307E-03
0.895E+02 -.381E+02 -.139E+03 -.909E+02 0.398E+02 0.141E+03 0.154E+01 -.173E+01 -.259E+01 -.288E-03 0.823E-03 -.721E-04
-.245E+02 -.145E+03 0.400E+02 0.241E+02 0.148E+03 -.402E+02 0.382E+00 -.310E+01 0.229E+00 -.294E-04 0.765E-03 0.813E-04
0.664E+01 0.449E+02 -.218E+02 -.650E+01 -.476E+02 0.232E+02 -.153E+00 0.278E+01 -.149E+01 -.453E-04 -.100E-03 0.237E-04
0.444E+02 0.139E+02 0.266E+02 -.468E+02 -.137E+02 -.284E+02 0.250E+01 -.164E+00 0.187E+01 -.508E-04 -.640E-04 0.655E-04
-.317E+02 0.306E+02 0.311E+02 0.331E+02 -.324E+02 -.332E+02 -.143E+01 0.189E+01 0.215E+01 0.576E-04 -.115E-03 -.135E-05
-.420E+02 -.752E+00 -.301E+02 0.439E+02 0.140E+01 0.325E+02 -.185E+01 -.662E+00 -.243E+01 0.758E-04 -.500E-04 0.765E-04
0.487E+02 0.290E+00 -.169E+02 -.518E+02 -.642E+00 0.171E+02 0.316E+01 0.361E+00 -.265E+00 -.517E-04 0.250E-04 0.861E-05
-.888E+01 -.156E+02 -.457E+02 0.102E+02 0.164E+02 0.484E+02 -.139E+01 -.838E+00 -.271E+01 0.596E-05 0.740E-04 0.511E-04
0.278E+02 -.243E+02 0.248E+02 -.306E+02 0.252E+02 -.260E+02 0.280E+01 -.850E+00 0.119E+01 0.285E-04 0.112E-03 0.166E-04
-.299E+02 -.259E+02 0.231E+02 0.322E+02 0.272E+02 -.247E+02 -.234E+01 -.128E+01 0.162E+01 -.202E-04 0.111E-03 -.515E-05
-.164E+02 -.289E+02 -.245E+02 0.167E+02 0.298E+02 0.272E+02 -.262E+00 -.927E+00 -.280E+01 -.248E-04 0.113E-03 0.162E-04
-.685E+02 -.649E+02 -.566E+01 0.756E+02 0.691E+02 0.555E+01 -.706E+01 -.425E+01 0.586E-01 -.351E-03 -.794E-04 0.182E-04
-----------------------------------------------------------------------------------------------
-.192E+02 -.138E+02 -.285E+02 0.853E-13 -.568E-13 0.480E-13 0.191E+02 0.138E+02 0.285E+02 -.877E-03 0.470E-03 0.121E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61144 2.60143 4.80695 0.127383 0.066994 -0.058421
5.51845 4.79047 3.50613 0.028722 0.079361 -0.002253
3.22649 3.66917 6.87103 -0.092810 0.160644 0.068201
2.75142 6.28450 6.16510 -0.022968 -0.090562 0.149349
3.27056 2.47823 5.74148 -0.028015 -0.114143 -0.074106
5.94105 3.40074 4.26532 -0.100718 -0.141089 0.084256
2.53629 5.10529 7.31390 0.091656 -0.026677 -0.134264
5.41250 6.43293 3.58702 -0.044722 -0.043659 -0.018460
3.34116 1.16625 6.44700 -0.018663 0.082552 -0.014590
2.07002 2.56179 4.85326 0.067789 0.007760 0.071869
6.60763 2.52155 3.26908 -0.011011 0.020943 0.039891
6.82647 3.72415 5.42424 -0.021728 -0.011673 -0.032663
1.06371 4.93041 7.43640 0.051202 0.008226 -0.015329
3.19294 5.50488 8.59030 -0.033529 -0.030763 0.005231
4.09744 6.84421 3.02351 0.025447 0.044095 -0.001898
6.53063 7.04782 2.81444 -0.015465 0.002267 0.014913
5.50806 6.89287 5.01443 0.002033 -0.004366 -0.031900
3.59459 6.76848 6.18100 -0.004603 -0.009911 -0.049827
-----------------------------------------------------------------------------------
total drift: -0.017611 0.011569 0.001070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4397580888 eV
energy without entropy= -90.4550865334 energy(sigma->0) = -90.44486757
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.217
2 1.234 2.974 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.246 2.940 0.011 4.197
5 0.670 0.955 0.308 1.932
6 0.670 0.955 0.308 1.933
7 0.675 0.956 0.293 1.923
8 0.687 0.975 0.203 1.866
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.14 26.02
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): 162.292
User time (sec): 161.540
System time (sec): 0.752
Elapsed time (sec): 162.443
Maximum memory used (kb): 886860.
Average memory used (kb): N/A
Minor page faults: 170497
Major page faults: 0
Voluntary context switches: 2639