./iterations/neb0_image04_iter58_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 2024.09.29 23:10:54
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 0.468 0.226 0.482- 5 1.64 6 1.66
2 0.521 0.478 0.400- 6 1.65 8 1.65
3 0.330 0.368 0.667- 7 1.64 5 1.64
4 0.337 0.610 0.578- 18 0.97 7 1.63
5 0.331 0.234 0.573- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.587 0.332 0.438- 11 1.50 12 1.51 2 1.65 1 1.66
7 0.278 0.520 0.700- 14 1.48 13 1.49 4 1.63 3 1.64
8 0.522 0.643 0.405- 16 1.48 17 1.50 15 1.50 2 1.65
9 0.331 0.118 0.665- 5 1.48
10 0.213 0.233 0.481- 5 1.49
11 0.654 0.271 0.320- 6 1.50
12 0.687 0.347 0.551- 6 1.51
13 0.129 0.527 0.703- 7 1.49
14 0.339 0.564 0.829- 7 1.48
15 0.396 0.725 0.397- 8 1.50
16 0.579 0.685 0.275- 8 1.48
17 0.600 0.692 0.523- 8 1.50
18 0.309 0.697 0.545- 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)
0.467759090 0.226480370 0.482128640
0.521369700 0.478401490 0.400293560
0.330426850 0.368320670 0.667483280
0.336782060 0.610076550 0.578119970
0.330671790 0.234220590 0.572606720
0.587386280 0.332445310 0.438336280
0.277751910 0.520155460 0.700462620
0.521975260 0.643390200 0.404773460
0.331325430 0.118394780 0.665068790
0.212757160 0.233345270 0.480712410
0.654040720 0.270526800 0.319512030
0.686651960 0.347228910 0.550954860
0.128949830 0.527205460 0.702863860
0.338800490 0.563648430 0.828605960
0.395657880 0.724681370 0.396714900
0.578769360 0.684940910 0.274853700
0.600019530 0.692196110 0.522982860
0.308990840 0.696859280 0.544584110
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)
0.46775909 0.22648037 0.48212864
0.52136970 0.47840149 0.40029356
0.33042685 0.36832067 0.66748328
0.33678206 0.61007655 0.57811997
0.33067179 0.23422059 0.57260672
0.58738628 0.33244531 0.43833628
0.27775191 0.52015546 0.70046262
0.52197526 0.64339020 0.40477346
0.33132543 0.11839478 0.66506879
0.21275716 0.23334527 0.48071241
0.65404072 0.27052680 0.31951203
0.68665196 0.34722891 0.55095486
0.12894983 0.52720546 0.70286386
0.33880049 0.56364843 0.82860596
0.39565788 0.72468137 0.39671490
0.57876936 0.68494091 0.27485370
0.60001953 0.69219611 0.52298286
0.30899084 0.69685928 0.54458411
position of ions in cartesian coordinates (Angst):
4.67759090 2.26480370 4.82128640
5.21369700 4.78401490 4.00293560
3.30426850 3.68320670 6.67483280
3.36782060 6.10076550 5.78119970
3.30671790 2.34220590 5.72606720
5.87386280 3.32445310 4.38336280
2.77751910 5.20155460 7.00462620
5.21975260 6.43390200 4.04773460
3.31325430 1.18394780 6.65068790
2.12757160 2.33345270 4.80712410
6.54040720 2.70526800 3.19512030
6.86651960 3.47228910 5.50954860
1.28949830 5.27205460 7.02863860
3.38800490 5.63648430 8.28605960
3.95657880 7.24681370 3.96714900
5.78769360 6.84940910 2.74853700
6.00019530 6.92196110 5.22982860
3.08990840 6.96859280 5.44584110
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710161E+03 (-0.1431483E+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 = 1056.53235751
-Hartree energ DENC = -2849.12296031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27804417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00846778
eigenvalues EBANDS = -269.38765513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.01613645 eV
energy without entropy = 371.02460423 energy(sigma->0) = 371.01895905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3665806E+03 (-0.3539277E+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 = 1056.53235751
-Hartree energ DENC = -2849.12296031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27804417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00340117
eigenvalues EBANDS = -635.98017124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.43548929 eV
energy without entropy = 4.43208812 energy(sigma->0) = 4.43435557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9959533E+02 (-0.9926879E+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 = 1056.53235751
-Hartree energ DENC = -2849.12296031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27804417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02725432
eigenvalues EBANDS = -735.59935803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.15984435 eV
energy without entropy = -95.18709867 energy(sigma->0) = -95.16892912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4489387E+01 (-0.4479342E+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 = 1056.53235751
-Hartree energ DENC = -2849.12296031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27804417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03578190
eigenvalues EBANDS = -740.09727281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.64923155 eV
energy without entropy = -99.68501346 energy(sigma->0) = -99.66115885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8802996E-01 (-0.8798015E-01)
number of electron 50.0000154 magnetization
augmentation part 2.6752640 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22172E+01
rms(prec ) = 0.27251E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -2849.12296031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27804417
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03548479
eigenvalues EBANDS = -740.18500566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.73726151 eV
energy without entropy = -99.77274631 energy(sigma->0) = -99.74908978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8490669E+01 (-0.3006733E+01)
number of electron 50.0000129 magnetization
augmentation part 2.1216525 magnetization
Broyden mixing:
rms(total) = 0.11606E+01 rms(broyden)= 0.11602E+01
rms(prec ) = 0.12956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
1.1789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -2951.31287344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90445775
PAW double counting = 3100.26552199 -3038.67089344
entropy T*S EENTRO = 0.02584252
eigenvalues EBANDS = -634.62615699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24659290 eV
energy without entropy = -91.27243542 energy(sigma->0) = -91.25520708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8388347E+00 (-0.1772470E+00)
number of electron 50.0000125 magnetization
augmentation part 2.0316838 magnetization
Broyden mixing:
rms(total) = 0.47941E+00 rms(broyden)= 0.47935E+00
rms(prec ) = 0.58798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
1.1314 1.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -2978.09288606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99739695
PAW double counting = 4725.83971748 -4664.37343771
entropy T*S EENTRO = 0.02669759
eigenvalues EBANDS = -608.97275521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40775824 eV
energy without entropy = -90.43445584 energy(sigma->0) = -90.41665744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3938507E+00 (-0.5582965E-01)
number of electron 50.0000127 magnetization
augmentation part 2.0541254 magnetization
Broyden mixing:
rms(total) = 0.16741E+00 rms(broyden)= 0.16740E+00
rms(prec ) = 0.23202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1860 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -2993.31223466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21845339
PAW double counting = 5427.49776466 -5366.03406029
entropy T*S EENTRO = 0.02647397
eigenvalues EBANDS = -594.57781329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01390751 eV
energy without entropy = -90.04038148 energy(sigma->0) = -90.02273216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9480501E-01 (-0.1382353E-01)
number of electron 50.0000127 magnetization
augmentation part 2.0572629 magnetization
Broyden mixing:
rms(total) = 0.44259E-01 rms(broyden)= 0.44236E-01
rms(prec ) = 0.91366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.3740 1.1063 1.1063 1.4657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3009.68287732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23292638
PAW double counting = 5716.72354084 -5655.31386558
entropy T*S EENTRO = 0.02274701
eigenvalues EBANDS = -579.06908253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91910249 eV
energy without entropy = -89.94184950 energy(sigma->0) = -89.92668483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9617366E-02 (-0.4904591E-02)
number of electron 50.0000126 magnetization
augmentation part 2.0463208 magnetization
Broyden mixing:
rms(total) = 0.33050E-01 rms(broyden)= 0.33035E-01
rms(prec ) = 0.58668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
2.3742 2.3742 0.9452 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3018.96362323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60877730
PAW double counting = 5748.71399062 -5687.31774183
entropy T*S EENTRO = 0.01916388
eigenvalues EBANDS = -570.13756056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.90948513 eV
energy without entropy = -89.92864900 energy(sigma->0) = -89.91587308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3748549E-02 (-0.1163246E-02)
number of electron 50.0000127 magnetization
augmentation part 2.0521908 magnetization
Broyden mixing:
rms(total) = 0.13421E-01 rms(broyden)= 0.13415E-01
rms(prec ) = 0.32428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
2.6333 2.1934 0.9523 1.3128 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3020.49470061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54260205
PAW double counting = 5680.40985628 -5618.96775797
entropy T*S EENTRO = 0.01871477
eigenvalues EBANDS = -568.58945690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91323368 eV
energy without entropy = -89.93194844 energy(sigma->0) = -89.91947193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2021088E-02 (-0.3328301E-03)
number of electron 50.0000127 magnetization
augmentation part 2.0524258 magnetization
Broyden mixing:
rms(total) = 0.11597E-01 rms(broyden)= 0.11595E-01
rms(prec ) = 0.22819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
2.8480 2.6447 0.9349 1.2564 1.2564 1.1819 1.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3023.28495331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63920517
PAW double counting = 5691.95439566 -5630.50872379
entropy T*S EENTRO = 0.01819396
eigenvalues EBANDS = -565.90088116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91525476 eV
energy without entropy = -89.93344873 energy(sigma->0) = -89.92131942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.4265580E-02 (-0.2282868E-03)
number of electron 50.0000127 magnetization
augmentation part 2.0499323 magnetization
Broyden mixing:
rms(total) = 0.64464E-02 rms(broyden)= 0.64433E-02
rms(prec ) = 0.12796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7744
4.1181 2.4801 2.2893 0.9430 1.0991 1.0991 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3024.90035477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65127689
PAW double counting = 5683.41928386 -5621.97012815
entropy T*S EENTRO = 0.01727055
eigenvalues EBANDS = -564.30437742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91952034 eV
energy without entropy = -89.93679089 energy(sigma->0) = -89.92527719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2990333E-02 (-0.9587086E-04)
number of electron 50.0000127 magnetization
augmentation part 2.0499056 magnetization
Broyden mixing:
rms(total) = 0.50451E-02 rms(broyden)= 0.50439E-02
rms(prec ) = 0.82203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7204
4.5127 2.5381 2.2983 1.1491 1.1491 1.0263 0.9007 0.9549 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3025.93306766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67360974
PAW double counting = 5690.46972726 -5629.01811050
entropy T*S EENTRO = 0.01713780
eigenvalues EBANDS = -563.29931602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92251068 eV
energy without entropy = -89.93964848 energy(sigma->0) = -89.92822328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2189261E-02 (-0.4049462E-04)
number of electron 50.0000127 magnetization
augmentation part 2.0502404 magnetization
Broyden mixing:
rms(total) = 0.23827E-02 rms(broyden)= 0.23813E-02
rms(prec ) = 0.46214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
5.6155 2.7222 2.1313 1.7074 1.0781 1.0781 1.1559 1.1559 0.9683 0.9024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3026.08339876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66973207
PAW double counting = 5687.32274379 -5625.87258021
entropy T*S EENTRO = 0.01728942
eigenvalues EBANDS = -563.14599496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92469994 eV
energy without entropy = -89.94198936 energy(sigma->0) = -89.93046308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1611040E-02 (-0.2496455E-04)
number of electron 50.0000127 magnetization
augmentation part 2.0509200 magnetization
Broyden mixing:
rms(total) = 0.26775E-02 rms(broyden)= 0.26765E-02
rms(prec ) = 0.38334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8915
6.0979 2.9752 2.5230 1.8360 1.1404 1.1404 1.1299 0.9717 0.9278 1.0320
1.0320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3026.05231923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65882691
PAW double counting = 5686.15767131 -5624.70679682
entropy T*S EENTRO = 0.01732981
eigenvalues EBANDS = -563.16853166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92631098 eV
energy without entropy = -89.94364079 energy(sigma->0) = -89.93208758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6739721E-03 (-0.6158896E-05)
number of electron 50.0000127 magnetization
augmentation part 2.0507558 magnetization
Broyden mixing:
rms(total) = 0.15857E-02 rms(broyden)= 0.15856E-02
rms(prec ) = 0.21846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9414
6.6005 3.1135 2.3561 2.3561 1.4527 1.1032 1.1032 1.1526 1.1526 1.0971
0.9240 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3026.13501189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66110414
PAW double counting = 5688.42089776 -5626.97088460
entropy T*S EENTRO = 0.01726725
eigenvalues EBANDS = -563.08786632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92698495 eV
energy without entropy = -89.94425220 energy(sigma->0) = -89.93274070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4794316E-03 (-0.1412094E-04)
number of electron 50.0000127 magnetization
augmentation part 2.0504542 magnetization
Broyden mixing:
rms(total) = 0.14564E-02 rms(broyden)= 0.14553E-02
rms(prec ) = 0.18598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.0657 3.6796 2.5051 2.2274 1.1228 1.1228 1.3051 1.0440 1.0440 1.1113
1.1113 0.9228 0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3026.10301309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65881058
PAW double counting = 5689.47789329 -5628.02775877
entropy T*S EENTRO = 0.01719883
eigenvalues EBANDS = -563.11810392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92746438 eV
energy without entropy = -89.94466321 energy(sigma->0) = -89.93319732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3636243E-04 (-0.1045051E-05)
number of electron 50.0000127 magnetization
augmentation part 2.0505241 magnetization
Broyden mixing:
rms(total) = 0.80283E-03 rms(broyden)= 0.80277E-03
rms(prec ) = 0.10477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
7.3857 3.8115 2.5727 2.3142 1.6804 1.2930 1.2930 1.1004 1.1004 1.1259
1.1259 1.0218 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3026.08996891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65786645
PAW double counting = 5689.15197971 -5627.70175657
entropy T*S EENTRO = 0.01724110
eigenvalues EBANDS = -563.13037123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92750074 eV
energy without entropy = -89.94474185 energy(sigma->0) = -89.93324778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.9906092E-04 (-0.4381760E-05)
number of electron 50.0000127 magnetization
augmentation part 2.0506482 magnetization
Broyden mixing:
rms(total) = 0.75712E-03 rms(broyden)= 0.75616E-03
rms(prec ) = 0.96758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9772
7.6611 4.3650 2.6141 2.6141 1.9435 1.1156 1.1156 0.9800 0.9800 1.2317
1.1395 1.1395 0.9234 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3026.08025598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65784042
PAW double counting = 5689.17307933 -5627.72279071
entropy T*S EENTRO = 0.01728378
eigenvalues EBANDS = -563.14026534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92759980 eV
energy without entropy = -89.94488358 energy(sigma->0) = -89.93336106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2706361E-04 (-0.5007059E-06)
number of electron 50.0000127 magnetization
augmentation part 2.0505811 magnetization
Broyden mixing:
rms(total) = 0.34734E-03 rms(broyden)= 0.34729E-03
rms(prec ) = 0.43981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9488
7.6927 4.5694 2.7627 2.5466 1.9729 1.0908 1.0908 1.3920 1.0532 1.0532
1.1336 1.1336 0.9508 0.9508 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3026.08479498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65824671
PAW double counting = 5689.37708077 -5627.92696112
entropy T*S EENTRO = 0.01725958
eigenvalues EBANDS = -563.13596653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92762687 eV
energy without entropy = -89.94488644 energy(sigma->0) = -89.93338006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1312168E-04 (-0.7489360E-06)
number of electron 50.0000127 magnetization
augmentation part 2.0505491 magnetization
Broyden mixing:
rms(total) = 0.23945E-03 rms(broyden)= 0.23903E-03
rms(prec ) = 0.29998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9328
7.8253 4.7182 2.8883 2.3898 2.0852 1.6448 1.0705 1.0705 1.0312 1.0312
1.1494 1.1494 0.9997 0.9997 0.9963 0.9963 0.8118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3026.08680606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65835624
PAW double counting = 5689.22403471 -5627.77392855
entropy T*S EENTRO = 0.01724837
eigenvalues EBANDS = -563.13405341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92763999 eV
energy without entropy = -89.94488836 energy(sigma->0) = -89.93338945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7835604E-05 (-0.1515705E-06)
number of electron 50.0000127 magnetization
augmentation part 2.0505491 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.53235751
-Hartree energ DENC = -3026.08612284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65831930
PAW double counting = 5689.07848832 -5627.62835755
entropy T*S EENTRO = 0.01724526
eigenvalues EBANDS = -563.13472901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92764782 eV
energy without entropy = -89.94489308 energy(sigma->0) = -89.93339624
--------------------------------------------------------------------------------------------------------
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 -79.5729 2 -79.5496 3 -79.7141 4 -79.9871 5 -93.0958
6 -93.0992 7 -93.1410 8 -92.6043 9 -39.6270 10 -39.6533
11 -39.5396 12 -39.5217 13 -39.7849 14 -39.6886 15 -39.5180
16 -39.1599 17 -39.4930 18 -44.2353
E-fermi : -5.6304 XC(G=0): -2.6164 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5329 2.00000
2 -23.9818 2.00000
3 -23.6314 2.00000
4 -23.2570 2.00000
5 -14.2279 2.00000
6 -13.4323 2.00000
7 -12.8302 2.00000
8 -11.5152 2.00000
9 -10.4854 2.00000
10 -10.1158 2.00000
11 -9.4077 2.00000
12 -9.3085 2.00000
13 -8.9102 2.00000
14 -8.8387 2.00000
15 -8.3159 2.00000
16 -8.2242 2.00000
17 -7.9136 2.00000
18 -7.3076 2.00000
19 -7.1833 2.00000
20 -7.0358 2.00000
21 -6.8609 2.00000
22 -6.2393 2.00015
23 -6.1954 2.00048
24 -6.0140 2.02067
25 -5.7908 1.98118
26 -0.0168 0.00000
27 0.2262 0.00000
28 0.3800 0.00000
29 0.6440 0.00000
30 0.8896 0.00000
31 1.1939 0.00000
32 1.3152 0.00000
33 1.5110 0.00000
34 1.5975 0.00000
35 1.7061 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5333 2.00000
2 -23.9824 2.00000
3 -23.6319 2.00000
4 -23.2575 2.00000
5 -14.2281 2.00000
6 -13.4327 2.00000
7 -12.8305 2.00000
8 -11.5159 2.00000
9 -10.4842 2.00000
10 -10.1168 2.00000
11 -9.4098 2.00000
12 -9.3086 2.00000
13 -8.9099 2.00000
14 -8.8385 2.00000
15 -8.3162 2.00000
16 -8.2250 2.00000
17 -7.9147 2.00000
18 -7.3082 2.00000
19 -7.1846 2.00000
20 -7.0380 2.00000
21 -6.8618 2.00000
22 -6.2408 2.00014
23 -6.1916 2.00053
24 -6.0162 2.01999
25 -5.7940 1.98902
26 0.1755 0.00000
27 0.2240 0.00000
28 0.4079 0.00000
29 0.6378 0.00000
30 0.7448 0.00000
31 0.9883 0.00000
32 1.2340 0.00000
33 1.4203 0.00000
34 1.5916 0.00000
35 1.7067 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5333 2.00000
2 -23.9822 2.00000
3 -23.6319 2.00000
4 -23.2576 2.00000
5 -14.2274 2.00000
6 -13.4327 2.00000
7 -12.8323 2.00000
8 -11.5155 2.00000
9 -10.4813 2.00000
10 -10.1164 2.00000
11 -9.4080 2.00000
12 -9.3172 2.00000
13 -8.9094 2.00000
14 -8.8379 2.00000
15 -8.3165 2.00000
16 -8.2271 2.00000
17 -7.9142 2.00000
18 -7.3096 2.00000
19 -7.1788 2.00000
20 -7.0350 2.00000
21 -6.8583 2.00000
22 -6.2359 2.00016
23 -6.1969 2.00046
24 -6.0232 2.01795
25 -5.7866 1.97000
26 -0.0224 0.00000
27 0.2877 0.00000
28 0.3369 0.00000
29 0.6530 0.00000
30 0.9920 0.00000
31 1.0167 0.00000
32 1.1944 0.00000
33 1.5546 0.00000
34 1.5923 0.00000
35 1.6568 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5334 2.00000
2 -23.9823 2.00000
3 -23.6319 2.00000
4 -23.2575 2.00000
5 -14.2282 2.00000
6 -13.4325 2.00000
7 -12.8306 2.00000
8 -11.5159 2.00000
9 -10.4851 2.00000
10 -10.1163 2.00000
11 -9.4085 2.00000
12 -9.3086 2.00000
13 -8.9112 2.00000
14 -8.8394 2.00000
15 -8.3157 2.00000
16 -8.2251 2.00000
17 -7.9150 2.00000
18 -7.3079 2.00000
19 -7.1846 2.00000
20 -7.0367 2.00000
21 -6.8605 2.00000
22 -6.2406 2.00014
23 -6.1971 2.00046
24 -6.0129 2.02099
25 -5.7922 1.98447
26 0.0882 0.00000
27 0.2174 0.00000
28 0.4108 0.00000
29 0.6033 0.00000
30 0.8030 0.00000
31 1.2004 0.00000
32 1.2673 0.00000
33 1.4442 0.00000
34 1.5644 0.00000
35 1.7049 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5333 2.00000
2 -23.9824 2.00000
3 -23.6318 2.00000
4 -23.2574 2.00000
5 -14.2274 2.00000
6 -13.4327 2.00000
7 -12.8323 2.00000
8 -11.5157 2.00000
9 -10.4798 2.00000
10 -10.1169 2.00000
11 -9.4096 2.00000
12 -9.3167 2.00000
13 -8.9084 2.00000
14 -8.8371 2.00000
15 -8.3163 2.00000
16 -8.2274 2.00000
17 -7.9148 2.00000
18 -7.3091 2.00000
19 -7.1789 2.00000
20 -7.0366 2.00000
21 -6.8586 2.00000
22 -6.2367 2.00016
23 -6.1924 2.00052
24 -6.0249 2.01746
25 -5.7892 1.97706
26 0.0968 0.00000
27 0.3187 0.00000
28 0.4278 0.00000
29 0.5759 0.00000
30 0.7967 0.00000
31 1.1537 0.00000
32 1.1799 0.00000
33 1.3452 0.00000
34 1.4593 0.00000
35 1.6253 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5332 2.00000
2 -23.9823 2.00000
3 -23.6320 2.00000
4 -23.2575 2.00000
5 -14.2273 2.00000
6 -13.4327 2.00000
7 -12.8324 2.00000
8 -11.5156 2.00000
9 -10.4807 2.00000
10 -10.1165 2.00000
11 -9.4083 2.00000
12 -9.3168 2.00000
13 -8.9099 2.00000
14 -8.8380 2.00000
15 -8.3157 2.00000
16 -8.2275 2.00000
17 -7.9146 2.00000
18 -7.3090 2.00000
19 -7.1792 2.00000
20 -7.0353 2.00000
21 -6.8572 2.00000
22 -6.2365 2.00016
23 -6.1980 2.00045
24 -6.0216 2.01838
25 -5.7872 1.97166
26 0.0185 0.00000
27 0.2497 0.00000
28 0.4515 0.00000
29 0.6754 0.00000
30 0.9045 0.00000
31 1.0378 0.00000
32 1.2983 0.00000
33 1.4002 0.00000
34 1.5061 0.00000
35 1.5644 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5334 2.00000
2 -23.9822 2.00000
3 -23.6318 2.00000
4 -23.2575 2.00000
5 -14.2282 2.00000
6 -13.4326 2.00000
7 -12.8305 2.00000
8 -11.5161 2.00000
9 -10.4837 2.00000
10 -10.1168 2.00000
11 -9.4102 2.00000
12 -9.3083 2.00000
13 -8.9103 2.00000
14 -8.8386 2.00000
15 -8.3156 2.00000
16 -8.2256 2.00000
17 -7.9153 2.00000
18 -7.3076 2.00000
19 -7.1847 2.00000
20 -7.0380 2.00000
21 -6.8608 2.00000
22 -6.2415 2.00014
23 -6.1924 2.00052
24 -6.0146 2.02047
25 -5.7947 1.99068
26 0.1987 0.00000
27 0.2473 0.00000
28 0.4830 0.00000
29 0.6433 0.00000
30 0.7947 0.00000
31 0.9720 0.00000
32 1.2219 0.00000
33 1.3612 0.00000
34 1.5561 0.00000
35 1.6720 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5329 2.00000
2 -23.9819 2.00000
3 -23.6315 2.00000
4 -23.2571 2.00000
5 -14.2271 2.00000
6 -13.4324 2.00000
7 -12.8320 2.00000
8 -11.5155 2.00000
9 -10.4791 2.00000
10 -10.1166 2.00000
11 -9.4096 2.00000
12 -9.3162 2.00000
13 -8.9088 2.00000
14 -8.8369 2.00000
15 -8.3151 2.00000
16 -8.2276 2.00000
17 -7.9148 2.00000
18 -7.3081 2.00000
19 -7.1786 2.00000
20 -7.0359 2.00000
21 -6.8571 2.00000
22 -6.2368 2.00016
23 -6.1929 2.00051
24 -6.0230 2.01801
25 -5.7892 1.97688
26 0.1187 0.00000
27 0.2928 0.00000
28 0.4811 0.00000
29 0.6000 0.00000
30 0.9069 0.00000
31 1.1574 0.00000
32 1.2539 0.00000
33 1.3459 0.00000
34 1.3969 0.00000
35 1.6549 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
13.658 -16.734 -0.052 -0.023 0.010 0.065 0.029 -0.013
-16.734 20.532 0.066 0.029 -0.013 -0.084 -0.037 0.016
-0.052 0.066 -10.239 0.012 -0.038 12.646 -0.016 0.051
-0.023 0.029 0.012 -10.231 0.060 -0.016 12.636 -0.080
0.010 -0.013 -0.038 0.060 -10.312 0.051 -0.080 12.744
0.065 -0.084 12.646 -0.016 0.051 -15.538 0.022 -0.069
0.029 -0.037 -0.016 12.636 -0.080 0.022 -15.524 0.108
-0.013 0.016 0.051 -0.080 12.744 -0.069 0.108 -15.669
total augmentation occupancy for first ion, spin component: 1
2.992 0.562 0.180 0.079 -0.037 0.073 0.032 -0.015
0.562 0.139 0.171 0.075 -0.032 0.034 0.015 -0.007
0.180 0.171 2.277 -0.026 0.072 0.293 -0.017 0.053
0.079 0.075 -0.026 2.284 -0.115 -0.017 0.286 -0.082
-0.037 -0.032 0.072 -0.115 2.422 0.053 -0.082 0.393
0.073 0.034 0.293 -0.017 0.053 0.042 -0.005 0.015
0.032 0.015 -0.017 0.286 -0.082 -0.005 0.042 -0.023
-0.015 -0.007 0.053 -0.082 0.393 0.015 -0.023 0.072
------------------------ 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 -69.22953 1251.02488 -125.26512 -71.49069 -92.49722 -683.83132
Hartree 708.76741 1625.92091 691.38947 -41.58641 -49.28795 -487.36544
E(xc) -204.46256 -203.46407 -204.53155 -0.07030 -0.20839 -0.49294
Local -1229.07711 -3417.09003 -1161.43338 106.56616 133.17057 1158.72777
n-local 14.93497 15.86201 16.47306 -1.38476 0.16137 0.75572
augment 8.01326 5.89655 8.11354 0.59158 0.43530 0.37130
Kinetic 761.06050 710.62369 766.41040 8.82197 6.80157 9.59394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4600130 -3.6930178 -1.3105365 1.4475446 -1.4247444 -2.2409607
in kB -3.9413770 -5.9168693 -2.0997119 2.3192232 -2.2826933 -3.5904164
external PRESSURE = -3.9859861 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
-----------------------------------------------------------------------------------------------
-.470E+02 0.202E+03 0.685E+02 0.511E+02 -.224E+03 -.780E+02 -.395E+01 0.216E+02 0.943E+01 -.447E-04 -.126E-02 -.574E-03
-.516E+02 -.346E+02 0.142E+03 0.394E+02 0.308E+02 -.151E+03 0.122E+02 0.357E+01 0.868E+01 -.526E-03 0.481E-04 -.604E-03
0.457E+02 0.686E+02 -.167E+03 -.350E+02 -.726E+02 0.179E+03 -.109E+02 0.409E+01 -.121E+02 -.302E-03 0.628E-04 0.264E-03
0.476E+02 -.138E+03 -.557E+01 -.251E+02 0.121E+03 -.588E+01 -.224E+02 0.176E+02 0.113E+02 -.874E-03 0.745E-03 0.507E-03
0.118E+03 0.142E+03 -.125E+02 -.120E+03 -.144E+03 0.126E+02 0.204E+01 0.250E+01 -.105E+00 0.686E-03 -.227E-03 -.563E-03
-.172E+03 0.586E+02 0.409E+02 0.176E+03 -.598E+02 -.410E+02 -.372E+01 0.111E+01 0.981E-01 -.112E-02 0.321E-04 -.121E-03
0.112E+03 -.608E+02 -.155E+03 -.114E+03 0.629E+02 0.156E+03 0.148E+01 -.247E+01 -.144E+01 -.551E-03 -.373E-03 0.939E-03
-.533E+02 -.145E+03 0.567E+02 0.564E+02 0.150E+03 -.592E+02 -.299E+01 -.523E+01 0.236E+01 0.138E-04 -.573E-03 -.323E-03
0.952E+01 0.421E+02 -.299E+02 -.953E+01 -.447E+02 0.319E+02 -.406E-01 0.248E+01 -.203E+01 -.388E-05 -.641E-04 -.442E-04
0.457E+02 0.163E+02 0.263E+02 -.481E+02 -.163E+02 -.282E+02 0.245E+01 0.284E-01 0.194E+01 0.252E-04 -.283E-04 -.208E-04
-.327E+02 0.223E+02 0.383E+02 0.339E+02 -.235E+02 -.407E+02 -.139E+01 0.132E+01 0.248E+01 -.420E-04 -.513E-04 -.128E-04
-.459E+02 0.397E+01 -.274E+02 0.477E+02 -.365E+01 0.295E+02 -.201E+01 -.275E+00 -.227E+01 0.161E-04 -.106E-04 0.780E-05
0.507E+02 -.817E+01 -.146E+02 -.539E+02 0.828E+01 0.147E+02 0.314E+01 -.147E+00 -.433E-01 -.381E-06 0.688E-05 0.654E-04
-.710E+01 -.183E+02 -.491E+02 0.839E+01 0.192E+02 0.520E+02 -.135E+01 -.950E+00 -.275E+01 -.705E-04 0.274E-04 0.405E-04
0.206E+02 -.374E+02 0.252E+02 -.229E+02 0.389E+02 -.258E+02 0.234E+01 -.166E+01 0.329E+00 0.281E-04 0.992E-04 -.755E-04
-.199E+02 -.235E+02 0.391E+02 0.216E+02 0.244E+02 -.421E+02 -.111E+01 -.909E+00 0.279E+01 -.230E-04 0.105E-04 -.104E-04
-.346E+02 -.287E+02 -.227E+02 0.361E+02 0.297E+02 0.249E+02 -.157E+01 -.100E+01 -.244E+01 -.156E-04 0.371E-04 -.364E-04
0.397E+02 -.959E+02 0.265E+02 -.421E+02 0.103E+03 -.293E+02 0.219E+01 -.740E+01 0.307E+01 -.252E-03 0.810E-03 -.269E-03
-----------------------------------------------------------------------------------------------
0.256E+02 -.342E+02 -.192E+02 -.711E-14 -.568E-13 0.213E-13 -.256E+02 0.342E+02 0.192E+02 -.305E-02 -.711E-03 -.831E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67759 2.26480 4.82129 0.169312 0.316627 -0.005752
5.21370 4.78401 4.00294 -0.034335 -0.244422 0.027952
3.30427 3.68321 6.67483 -0.174708 0.083387 0.159973
3.36782 6.10077 5.78120 0.104968 0.346255 -0.197848
3.30672 2.34221 5.72607 -0.007229 -0.051346 0.044637
5.87386 3.32445 4.38336 -0.030972 -0.027245 0.005378
2.77752 5.20155 7.00463 -0.109777 -0.432253 0.346136
5.21975 6.43390 4.04773 0.141908 0.373943 -0.135248
3.31325 1.18395 6.65069 -0.053725 -0.133891 -0.019493
2.12757 2.33345 4.80712 0.043349 0.028913 0.086576
6.54041 2.70527 3.19512 -0.105720 0.171373 0.074652
6.86652 3.47229 5.50955 -0.242099 0.049486 -0.172573
1.28950 5.27205 7.02864 -0.038540 -0.039010 0.054832
3.38800 5.63648 8.28606 -0.055690 -0.076733 0.100714
3.95658 7.24681 3.96715 0.039381 -0.186351 -0.223657
5.78769 6.84941 2.74854 0.531585 0.010500 -0.194195
6.00020 6.92196 5.22983 0.015089 -0.032083 -0.196578
3.08991 6.96859 5.44584 -0.192796 -0.157151 0.244493
-----------------------------------------------------------------------------------
total drift: 0.006286 0.015171 -0.000187
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9276478248 eV
energy without entropy= -89.9448930844 energy(sigma->0) = -89.93339624
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.961 0.006 4.207
2 1.231 2.974 0.004 4.210
3 1.234 2.980 0.005 4.218
4 1.242 2.977 0.009 4.229
5 0.673 0.957 0.306 1.935
6 0.668 0.941 0.296 1.905
7 0.674 0.971 0.311 1.956
8 0.680 0.961 0.212 1.853
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.150
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.154 0.001 0.000 0.155
17 0.150 0.001 0.000 0.150
18 0.150 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.079
User time (sec): 160.191
System time (sec): 0.888
Elapsed time (sec): 161.244
Maximum memory used (kb): 888456.
Average memory used (kb): N/A
Minor page faults: 155141
Major page faults: 0
Voluntary context switches: 4017