./iterations/neb0_image02_iter31_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 21:54:38
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 0.238 0.475- 5 1.64 6 1.64
2 0.544 0.476 0.374- 6 1.65 8 1.65
3 0.333 0.378 0.660- 7 1.64 5 1.65
4 0.281 0.636 0.604- 18 0.98 7 1.63
5 0.330 0.246 0.562- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.597 0.331 0.432- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.270 0.518 0.717- 13 1.48 14 1.50 4 1.63 3 1.64
8 0.529 0.641 0.378- 15 1.48 17 1.49 16 1.50 2 1.65
9 0.321 0.123 0.645- 5 1.49
10 0.215 0.254 0.468- 5 1.49
11 0.669 0.253 0.329- 6 1.48
12 0.685 0.347 0.551- 6 1.49
13 0.125 0.498 0.737- 7 1.48
14 0.341 0.544 0.846- 7 1.50
15 0.388 0.682 0.358- 8 1.48
16 0.610 0.703 0.268- 8 1.50
17 0.566 0.687 0.516- 8 1.49
18 0.336 0.718 0.611- 4 0.98
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)
0.468492330 0.238466680 0.474678880
0.543893510 0.475976840 0.374139270
0.333395810 0.378346010 0.660040060
0.280893800 0.636219800 0.604402800
0.330080910 0.245962830 0.561794340
0.596949350 0.331385350 0.431982190
0.270418060 0.518374690 0.717046570
0.529237170 0.640527300 0.378345070
0.321377270 0.122633630 0.645172130
0.214575120 0.253640640 0.468092790
0.669283150 0.252897860 0.329214910
0.685145510 0.347117550 0.550699110
0.125111140 0.498312220 0.736582250
0.341217350 0.543672810 0.846420020
0.388305120 0.682060970 0.357502670
0.609783770 0.702573630 0.268412170
0.566224640 0.686676190 0.515576140
0.335702150 0.717672970 0.610956610
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)
0.46849233 0.23846668 0.47467888
0.54389351 0.47597684 0.37413927
0.33339581 0.37834601 0.66004006
0.28089380 0.63621980 0.60440280
0.33008091 0.24596283 0.56179434
0.59694935 0.33138535 0.43198219
0.27041806 0.51837469 0.71704657
0.52923717 0.64052730 0.37834507
0.32137727 0.12263363 0.64517213
0.21457512 0.25364064 0.46809279
0.66928315 0.25289786 0.32921491
0.68514551 0.34711755 0.55069911
0.12511114 0.49831222 0.73658225
0.34121735 0.54367281 0.84642002
0.38830512 0.68206097 0.35750267
0.60978377 0.70257363 0.26841217
0.56622464 0.68667619 0.51557614
0.33570215 0.71767297 0.61095661
position of ions in cartesian coordinates (Angst):
4.68492330 2.38466680 4.74678880
5.43893510 4.75976840 3.74139270
3.33395810 3.78346010 6.60040060
2.80893800 6.36219800 6.04402800
3.30080910 2.45962830 5.61794340
5.96949350 3.31385350 4.31982190
2.70418060 5.18374690 7.17046570
5.29237170 6.40527300 3.78345070
3.21377270 1.22633630 6.45172130
2.14575120 2.53640640 4.68092790
6.69283150 2.52897860 3.29214910
6.85145510 3.47117550 5.50699110
1.25111140 4.98312220 7.36582250
3.41217350 5.43672810 8.46420020
3.88305120 6.82060970 3.57502670
6.09783770 7.02573630 2.68412170
5.66224640 6.86676190 5.15576140
3.35702150 7.17672970 6.10956610
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3678199E+03 (-0.1429454E+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 = 910.67874158
-Hartree energ DENC = -2705.11692286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90243830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00417013
eigenvalues EBANDS = -270.36496411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.81994077 eV
energy without entropy = 367.82411090 energy(sigma->0) = 367.82133081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3631142E+03 (-0.3483762E+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 = 910.67874158
-Hartree energ DENC = -2705.11692286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90243830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479323
eigenvalues EBANDS = -633.48808813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.70578011 eV
energy without entropy = 4.70098688 energy(sigma->0) = 4.70418237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002748E+03 (-0.9993812E+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 = 910.67874158
-Hartree energ DENC = -2705.11692286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90243830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01931613
eigenvalues EBANDS = -733.77743606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56904492 eV
energy without entropy = -95.58836105 energy(sigma->0) = -95.57548363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4537336E+01 (-0.4526652E+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 = 910.67874158
-Hartree energ DENC = -2705.11692286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90243830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02939224
eigenvalues EBANDS = -738.32484814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10638089 eV
energy without entropy = -100.13577313 energy(sigma->0) = -100.11617830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8678063E-01 (-0.8673763E-01)
number of electron 49.9999926 magnetization
augmentation part 2.6748799 magnetization
Broyden mixing:
rms(total) = 0.22263E+01 rms(broyden)= 0.22253E+01
rms(prec ) = 0.27370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2705.11692286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90243830
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02881351
eigenvalues EBANDS = -738.41105004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19316152 eV
energy without entropy = -100.22197503 energy(sigma->0) = -100.20276602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8621341E+01 (-0.3078047E+01)
number of electron 49.9999937 magnetization
augmentation part 2.1140392 magnetization
Broyden mixing:
rms(total) = 0.11715E+01 rms(broyden)= 0.11711E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2808.15764308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63556136
PAW double counting = 3110.87977076 -3049.30100397
entropy T*S EENTRO = 0.02050735
eigenvalues EBANDS = -631.96290549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57182031 eV
energy without entropy = -91.59232766 energy(sigma->0) = -91.57865609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8348825E+00 (-0.1819004E+00)
number of electron 49.9999939 magnetization
augmentation part 2.0262468 magnetization
Broyden mixing:
rms(total) = 0.48280E+00 rms(broyden)= 0.48273E+00
rms(prec ) = 0.59108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2610
1.1371 1.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2834.47781200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72205775
PAW double counting = 4748.77014557 -4687.31295569
entropy T*S EENTRO = 0.02088325
eigenvalues EBANDS = -606.77314942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73693778 eV
energy without entropy = -90.75782102 energy(sigma->0) = -90.74389886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3897876E+00 (-0.5709110E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0493448 magnetization
Broyden mixing:
rms(total) = 0.16884E+00 rms(broyden)= 0.16883E+00
rms(prec ) = 0.23162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2029 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2849.65732824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95867869
PAW double counting = 5460.65536682 -5399.20258492
entropy T*S EENTRO = 0.02025528
eigenvalues EBANDS = -592.43543063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34715022 eV
energy without entropy = -90.36740550 energy(sigma->0) = -90.35390198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9052916E-01 (-0.1432935E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0525188 magnetization
Broyden mixing:
rms(total) = 0.44091E-01 rms(broyden)= 0.44067E-01
rms(prec ) = 0.88317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
2.3406 1.1066 1.1066 1.4024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2865.98323823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99654735
PAW double counting = 5771.43874649 -5710.04320349
entropy T*S EENTRO = 0.02030985
eigenvalues EBANDS = -576.99967580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25662106 eV
energy without entropy = -90.27693091 energy(sigma->0) = -90.26339101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6869054E-02 (-0.4118690E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0423364 magnetization
Broyden mixing:
rms(total) = 0.31024E-01 rms(broyden)= 0.31011E-01
rms(prec ) = 0.55454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5217
2.2489 2.2489 0.8983 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2874.38738376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34235607
PAW double counting = 5803.15048864 -5741.76721220
entropy T*S EENTRO = 0.02071123
eigenvalues EBANDS = -568.92260475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24975201 eV
energy without entropy = -90.27046323 energy(sigma->0) = -90.25665575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3501836E-02 (-0.6462639E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0435734 magnetization
Broyden mixing:
rms(total) = 0.15935E-01 rms(broyden)= 0.15933E-01
rms(prec ) = 0.35218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
2.6528 2.0475 1.0546 1.0546 1.1843 1.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2876.15489497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33080963
PAW double counting = 5757.18952165 -5695.77674997
entropy T*S EENTRO = 0.02065745
eigenvalues EBANDS = -567.17649041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25325384 eV
energy without entropy = -90.27391129 energy(sigma->0) = -90.26013966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3228418E-02 (-0.6527711E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0477789 magnetization
Broyden mixing:
rms(total) = 0.12185E-01 rms(broyden)= 0.12175E-01
rms(prec ) = 0.23417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
2.6832 2.6017 0.9599 1.1364 1.1364 1.0897 1.0897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2878.53203072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39182499
PAW double counting = 5751.00151261 -5689.57443077
entropy T*S EENTRO = 0.02052084
eigenvalues EBANDS = -564.87777198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25648226 eV
energy without entropy = -90.27700310 energy(sigma->0) = -90.26332254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.3090371E-02 (-0.1000437E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0474008 magnetization
Broyden mixing:
rms(total) = 0.76013E-02 rms(broyden)= 0.76008E-02
rms(prec ) = 0.15004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
3.6231 2.4129 2.1469 0.9405 1.0844 1.0844 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2879.54531818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37952166
PAW double counting = 5731.28046532 -5669.84860329
entropy T*S EENTRO = 0.02064859
eigenvalues EBANDS = -563.86017951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25957263 eV
energy without entropy = -90.28022123 energy(sigma->0) = -90.26645550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3187317E-02 (-0.1701818E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0455422 magnetization
Broyden mixing:
rms(total) = 0.57297E-02 rms(broyden)= 0.57256E-02
rms(prec ) = 0.93816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
4.4505 2.5708 2.3101 1.1385 1.1385 1.0350 0.9035 1.0188 1.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.12454641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42020632
PAW double counting = 5745.00123982 -5683.57093640
entropy T*S EENTRO = 0.02068708
eigenvalues EBANDS = -562.32330312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26275995 eV
energy without entropy = -90.28344703 energy(sigma->0) = -90.26965564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.2444962E-02 (-0.4701257E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0452674 magnetization
Broyden mixing:
rms(total) = 0.31418E-02 rms(broyden)= 0.31402E-02
rms(prec ) = 0.51835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7576
5.1639 2.6872 2.2374 1.0495 1.0495 1.4048 1.0904 1.0904 0.9213 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.44620010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42070360
PAW double counting = 5745.29087824 -5683.86180778
entropy T*S EENTRO = 0.02059769
eigenvalues EBANDS = -562.00326933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26520491 eV
energy without entropy = -90.28580260 energy(sigma->0) = -90.27207081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1229026E-02 (-0.3276428E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0463336 magnetization
Broyden mixing:
rms(total) = 0.28843E-02 rms(broyden)= 0.28824E-02
rms(prec ) = 0.42201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8730
6.0725 3.0325 2.5190 1.8522 1.1119 1.1119 0.9120 1.0232 1.0232 0.9723
0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.43513064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41148520
PAW double counting = 5741.88377264 -5680.45198525
entropy T*S EENTRO = 0.02057211
eigenvalues EBANDS = -562.00904077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26643394 eV
energy without entropy = -90.28700605 energy(sigma->0) = -90.27329131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9381076E-03 (-0.1080673E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0465458 magnetization
Broyden mixing:
rms(total) = 0.21328E-02 rms(broyden)= 0.21326E-02
rms(prec ) = 0.28313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8451
6.4035 3.0177 2.4258 2.1024 1.0093 1.0093 1.1011 1.1011 1.0623 1.0623
0.9798 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.52791650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41136968
PAW double counting = 5743.44146524 -5682.00942878
entropy T*S EENTRO = 0.02057748
eigenvalues EBANDS = -561.91733193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26737204 eV
energy without entropy = -90.28794952 energy(sigma->0) = -90.27423120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2662456E-03 (-0.9982374E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0461353 magnetization
Broyden mixing:
rms(total) = 0.82298E-03 rms(broyden)= 0.82068E-03
rms(prec ) = 0.12235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9373
7.0708 3.6918 2.5682 2.2647 1.5345 1.0073 1.0073 1.0670 1.0670 1.0415
1.0415 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.51983909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41074691
PAW double counting = 5744.27785498 -5682.84597717
entropy T*S EENTRO = 0.02059476
eigenvalues EBANDS = -561.92491145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26763829 eV
energy without entropy = -90.28823305 energy(sigma->0) = -90.27450321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1813549E-03 (-0.1776657E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0460840 magnetization
Broyden mixing:
rms(total) = 0.74393E-03 rms(broyden)= 0.74383E-03
rms(prec ) = 0.95128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9561
7.3490 3.9988 2.6544 2.3880 1.8803 1.0111 1.0111 1.1021 1.1021 1.0369
1.0369 0.9472 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.50751852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41028906
PAW double counting = 5744.92201738 -5683.49013238
entropy T*S EENTRO = 0.02058427
eigenvalues EBANDS = -561.93695222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26781964 eV
energy without entropy = -90.28840391 energy(sigma->0) = -90.27468107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6500556E-04 (-0.8675988E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0459835 magnetization
Broyden mixing:
rms(total) = 0.58378E-03 rms(broyden)= 0.58372E-03
rms(prec ) = 0.72754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9929
7.6485 4.4661 2.7456 2.4590 1.7185 1.7185 1.0236 1.0236 1.0895 1.0895
1.0837 1.0837 0.8948 0.9245 0.9245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.51347854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41113954
PAW double counting = 5745.07970635 -5683.64817873
entropy T*S EENTRO = 0.02058106
eigenvalues EBANDS = -561.93154711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26788465 eV
energy without entropy = -90.28846571 energy(sigma->0) = -90.27474500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.3151524E-04 (-0.5861910E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0460264 magnetization
Broyden mixing:
rms(total) = 0.17770E-03 rms(broyden)= 0.17742E-03
rms(prec ) = 0.23339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0024
7.7741 4.7454 2.7149 2.7149 2.1064 1.9676 1.0166 1.0166 1.1018 1.1018
1.0737 1.0737 0.9198 0.9198 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.49821450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41036206
PAW double counting = 5744.31016689 -5682.87864816
entropy T*S EENTRO = 0.02057796
eigenvalues EBANDS = -561.94605319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26791616 eV
energy without entropy = -90.28849412 energy(sigma->0) = -90.27477548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1043709E-04 (-0.3780692E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0461028 magnetization
Broyden mixing:
rms(total) = 0.22832E-03 rms(broyden)= 0.22815E-03
rms(prec ) = 0.27820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9428
7.7781 4.8249 2.7349 2.7349 1.9675 1.9675 1.0241 1.0241 1.0933 1.0933
1.1186 1.1186 0.9203 0.9203 0.9946 0.9181 0.7945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.49089425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40991457
PAW double counting = 5743.89466218 -5682.46305054
entropy T*S EENTRO = 0.02057642
eigenvalues EBANDS = -561.95302775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26792660 eV
energy without entropy = -90.28850302 energy(sigma->0) = -90.27478541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1194365E-05 (-0.7153862E-07)
number of electron 49.9999939 magnetization
augmentation part 2.0461028 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.67874158
-Hartree energ DENC = -2881.49180617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40993693
PAW double counting = 5743.95851864 -5682.52687072
entropy T*S EENTRO = 0.02057647
eigenvalues EBANDS = -561.95217572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26792780 eV
energy without entropy = -90.28850427 energy(sigma->0) = -90.27478662
--------------------------------------------------------------------------------------------------------
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 -79.6102 2 -79.6730 3 -79.6085 4 -79.7406 5 -93.1051
6 -93.0566 7 -92.9393 8 -92.7754 9 -39.6815 10 -39.6373
11 -39.5746 12 -39.5598 13 -39.4053 14 -39.6280 15 -39.5815
16 -39.7394 17 -39.7975 18 -43.9357
E-fermi : -5.7174 XC(G=0): -2.6466 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
2 -23.9981 2.00000
3 -23.6046 2.00000
4 -23.2883 2.00000
5 -14.0600 2.00000
6 -13.4663 2.00000
7 -12.6651 2.00000
8 -11.5870 2.00000
9 -10.5002 2.00000
10 -9.8328 2.00000
11 -9.4095 2.00000
12 -9.3223 2.00000
13 -8.9153 2.00000
14 -8.5251 2.00000
15 -8.4767 2.00000
16 -8.1845 2.00000
17 -7.8707 2.00000
18 -7.5342 2.00000
19 -7.1339 2.00000
20 -6.8777 2.00000
21 -6.8404 2.00000
22 -6.4345 2.00000
23 -6.2850 2.00045
24 -6.0632 2.03459
25 -5.8712 1.96339
26 -0.0776 0.00000
27 0.0555 0.00000
28 0.5735 0.00000
29 0.6553 0.00000
30 0.7227 0.00000
31 1.1707 0.00000
32 1.3604 0.00000
33 1.5323 0.00000
34 1.6034 0.00000
35 1.8104 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2180 2.00000
2 -23.9986 2.00000
3 -23.6051 2.00000
4 -23.2888 2.00000
5 -14.0602 2.00000
6 -13.4666 2.00000
7 -12.6656 2.00000
8 -11.5875 2.00000
9 -10.4997 2.00000
10 -9.8328 2.00000
11 -9.4119 2.00000
12 -9.3227 2.00000
13 -8.9154 2.00000
14 -8.5254 2.00000
15 -8.4761 2.00000
16 -8.1848 2.00000
17 -7.8719 2.00000
18 -7.5347 2.00000
19 -7.1357 2.00000
20 -6.8789 2.00000
21 -6.8420 2.00000
22 -6.4361 2.00000
23 -6.2865 2.00043
24 -6.0577 2.03696
25 -5.8766 1.97803
26 -0.0443 0.00000
27 0.1551 0.00000
28 0.5471 0.00000
29 0.7004 0.00000
30 0.7572 0.00000
31 0.9957 0.00000
32 1.3137 0.00000
33 1.4185 0.00000
34 1.6637 0.00000
35 1.7414 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2181 2.00000
2 -23.9986 2.00000
3 -23.6050 2.00000
4 -23.2888 2.00000
5 -14.0594 2.00000
6 -13.4664 2.00000
7 -12.6679 2.00000
8 -11.5877 2.00000
9 -10.4967 2.00000
10 -9.8325 2.00000
11 -9.4095 2.00000
12 -9.3265 2.00000
13 -8.9148 2.00000
14 -8.5254 2.00000
15 -8.4811 2.00000
16 -8.1858 2.00000
17 -7.8736 2.00000
18 -7.5336 2.00000
19 -7.1351 2.00000
20 -6.8751 2.00000
21 -6.8374 2.00000
22 -6.4399 2.00000
23 -6.2829 2.00047
24 -6.0640 2.03426
25 -5.8662 1.94884
26 -0.0946 0.00000
27 0.0953 0.00000
28 0.5015 0.00000
29 0.6524 0.00000
30 0.9675 0.00000
31 1.0076 0.00000
32 1.1281 0.00000
33 1.5099 0.00000
34 1.5901 0.00000
35 1.6783 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2181 2.00000
2 -23.9986 2.00000
3 -23.6050 2.00000
4 -23.2887 2.00000
5 -14.0603 2.00000
6 -13.4664 2.00000
7 -12.6656 2.00000
8 -11.5877 2.00000
9 -10.5000 2.00000
10 -9.8335 2.00000
11 -9.4107 2.00000
12 -9.3225 2.00000
13 -8.9154 2.00000
14 -8.5245 2.00000
15 -8.4772 2.00000
16 -8.1851 2.00000
17 -7.8717 2.00000
18 -7.5351 2.00000
19 -7.1365 2.00000
20 -6.8758 2.00000
21 -6.8414 2.00000
22 -6.4354 2.00000
23 -6.2861 2.00044
24 -6.0642 2.03415
25 -5.8725 1.96701
26 -0.0399 0.00000
27 0.1669 0.00000
28 0.4957 0.00000
29 0.7122 0.00000
30 0.7208 0.00000
31 1.0335 0.00000
32 1.2874 0.00000
33 1.4515 0.00000
34 1.6020 0.00000
35 1.7174 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2180 2.00000
2 -23.9986 2.00000
3 -23.6051 2.00000
4 -23.2887 2.00000
5 -14.0594 2.00000
6 -13.4664 2.00000
7 -12.6679 2.00000
8 -11.5875 2.00000
9 -10.4959 2.00000
10 -9.8321 2.00000
11 -9.4115 2.00000
12 -9.3266 2.00000
13 -8.9143 2.00000
14 -8.5251 2.00000
15 -8.4802 2.00000
16 -8.1854 2.00000
17 -7.8742 2.00000
18 -7.5334 2.00000
19 -7.1358 2.00000
20 -6.8759 2.00000
21 -6.8382 2.00000
22 -6.4407 2.00000
23 -6.2838 2.00046
24 -6.0575 2.03704
25 -5.8710 1.96303
26 -0.0723 0.00000
27 0.1667 0.00000
28 0.5790 0.00000
29 0.6760 0.00000
30 0.8585 0.00000
31 1.0873 0.00000
32 1.2067 0.00000
33 1.2901 0.00000
34 1.5686 0.00000
35 1.6337 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2178 2.00000
2 -23.9986 2.00000
3 -23.6051 2.00000
4 -23.2889 2.00000
5 -14.0594 2.00000
6 -13.4662 2.00000
7 -12.6680 2.00000
8 -11.5879 2.00000
9 -10.4962 2.00000
10 -9.8330 2.00000
11 -9.4102 2.00000
12 -9.3265 2.00000
13 -8.9143 2.00000
14 -8.5242 2.00000
15 -8.4813 2.00000
16 -8.1857 2.00000
17 -7.8740 2.00000
18 -7.5339 2.00000
19 -7.1364 2.00000
20 -6.8727 2.00000
21 -6.8376 2.00000
22 -6.4402 2.00000
23 -6.2834 2.00047
24 -6.0640 2.03426
25 -5.8664 1.94928
26 -0.0354 0.00000
27 0.1411 0.00000
28 0.4866 0.00000
29 0.7058 0.00000
30 0.8420 0.00000
31 1.0435 0.00000
32 1.1363 0.00000
33 1.4611 0.00000
34 1.4926 0.00000
35 1.6915 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2180 2.00000
2 -23.9986 2.00000
3 -23.6050 2.00000
4 -23.2888 2.00000
5 -14.0603 2.00000
6 -13.4665 2.00000
7 -12.6657 2.00000
8 -11.5876 2.00000
9 -10.4992 2.00000
10 -9.8331 2.00000
11 -9.4124 2.00000
12 -9.3225 2.00000
13 -8.9149 2.00000
14 -8.5243 2.00000
15 -8.4762 2.00000
16 -8.1848 2.00000
17 -7.8724 2.00000
18 -7.5349 2.00000
19 -7.1376 2.00000
20 -6.8764 2.00000
21 -6.8419 2.00000
22 -6.4364 2.00000
23 -6.2870 2.00043
24 -6.0578 2.03689
25 -5.8770 1.97912
26 -0.0246 0.00000
27 0.2425 0.00000
28 0.6123 0.00000
29 0.6580 0.00000
30 0.8539 0.00000
31 0.9693 0.00000
32 1.2307 0.00000
33 1.3150 0.00000
34 1.4940 0.00000
35 1.6073 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2177 2.00000
2 -23.9981 2.00000
3 -23.6046 2.00000
4 -23.2884 2.00000
5 -14.0592 2.00000
6 -13.4661 2.00000
7 -12.6677 2.00000
8 -11.5874 2.00000
9 -10.4952 2.00000
10 -9.8322 2.00000
11 -9.4118 2.00000
12 -9.3261 2.00000
13 -8.9135 2.00000
14 -8.5236 2.00000
15 -8.4798 2.00000
16 -8.1852 2.00000
17 -7.8743 2.00000
18 -7.5330 2.00000
19 -7.1371 2.00000
20 -6.8731 2.00000
21 -6.8372 2.00000
22 -6.4407 2.00000
23 -6.2836 2.00046
24 -6.0572 2.03714
25 -5.8708 1.96236
26 -0.0257 0.00000
27 0.2065 0.00000
28 0.5879 0.00000
29 0.6201 0.00000
30 0.9644 0.00000
31 1.1398 0.00000
32 1.1760 0.00000
33 1.3175 0.00000
34 1.5318 0.00000
35 1.5380 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
13.665 -16.743 -0.047 -0.022 0.006 0.060 0.028 -0.008
-16.743 20.543 0.060 0.028 -0.008 -0.076 -0.035 0.010
-0.047 0.060 -10.236 0.012 -0.037 12.642 -0.016 0.050
-0.022 0.028 0.012 -10.235 0.061 -0.016 12.640 -0.081
0.006 -0.008 -0.037 0.061 -10.327 0.050 -0.081 12.764
0.060 -0.076 12.642 -0.016 0.050 -15.531 0.021 -0.067
0.028 -0.035 -0.016 12.640 -0.081 0.021 -15.530 0.109
-0.008 0.010 0.050 -0.081 12.764 -0.067 0.109 -15.696
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.166 0.076 -0.020 0.067 0.031 -0.008
0.575 0.141 0.154 0.071 -0.020 0.031 0.014 -0.004
0.166 0.154 2.277 -0.021 0.073 0.286 -0.015 0.051
0.076 0.071 -0.021 2.291 -0.122 -0.015 0.287 -0.083
-0.020 -0.020 0.073 -0.122 2.462 0.051 -0.083 0.411
0.067 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014
0.031 0.014 -0.015 0.287 -0.083 -0.005 0.042 -0.023
-0.008 -0.004 0.051 -0.083 0.411 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -41.51941 1074.54748 -122.35143 -63.11088 -45.30380 -591.12576
Hartree 726.27493 1462.69195 692.54069 -63.11889 -26.15435 -434.64242
E(xc) -204.34167 -203.32280 -204.45194 0.10697 0.00662 -0.27834
Local -1271.81776 -3080.25433 -1166.03876 134.73779 70.95138 1016.43073
n-local 16.87960 16.23697 16.17904 -0.36456 -1.11136 -0.11772
augment 7.68920 5.97763 8.26273 -0.57016 0.11173 0.26096
Kinetic 757.20727 712.35792 765.57968 -7.19081 1.64632 8.69154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0947795 -4.2321194 -2.7469315 0.4894451 0.1465387 -0.7810141
in kB -3.3562083 -6.7806058 -4.4010713 0.7841778 0.2347810 -1.2513231
external PRESSURE = -4.8459618 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.189E+03 0.631E+02 0.373E+02 -.209E+03 -.722E+02 -.255E+01 0.193E+02 0.901E+01 0.195E-04 -.418E-03 0.297E-03
-.554E+02 -.434E+02 0.135E+03 0.476E+02 0.393E+02 -.147E+03 0.806E+01 0.403E+01 0.122E+02 0.450E-03 0.163E-03 0.311E-03
0.183E+02 0.545E+02 -.135E+03 -.538E+01 -.565E+02 0.143E+03 -.128E+02 0.159E+01 -.834E+01 -.110E-03 -.359E-03 0.177E-03
0.993E+02 -.145E+03 0.346E+02 -.120E+03 0.136E+03 -.607E+02 0.216E+02 0.954E+01 0.260E+02 -.661E-04 0.495E-03 0.830E-04
0.118E+03 0.134E+03 -.699E+01 -.121E+03 -.136E+03 0.622E+01 0.240E+01 0.234E+01 0.967E+00 -.429E-03 -.260E-03 0.319E-03
-.166E+03 0.575E+02 0.255E+02 0.170E+03 -.598E+02 -.245E+02 -.377E+01 0.221E+01 -.103E+01 0.833E-03 -.828E-03 0.371E-03
0.780E+02 -.377E+02 -.154E+03 -.806E+02 0.383E+02 0.157E+03 0.237E+01 -.952E+00 -.242E+01 -.389E-04 0.268E-03 -.821E-04
-.319E+02 -.143E+03 0.491E+02 0.305E+02 0.147E+03 -.488E+02 0.130E+01 -.397E+01 -.378E+00 -.514E-04 0.129E-02 0.971E-04
0.119E+02 0.423E+02 -.258E+02 -.121E+02 -.448E+02 0.275E+02 0.188E+00 0.260E+01 -.176E+01 -.375E-04 -.486E-04 -.343E-06
0.447E+02 0.135E+02 0.280E+02 -.471E+02 -.133E+02 -.300E+02 0.244E+01 -.157E+00 0.200E+01 -.308E-04 -.593E-04 0.531E-04
-.339E+02 0.269E+02 0.330E+02 0.355E+02 -.285E+02 -.354E+02 -.158E+01 0.175E+01 0.220E+01 0.692E-04 -.928E-04 0.769E-05
-.431E+02 0.309E+01 -.306E+02 0.449E+02 -.259E+01 0.332E+02 -.188E+01 -.273E+00 -.252E+01 0.736E-04 -.522E-04 0.386E-04
0.493E+02 0.109E+01 -.204E+02 -.526E+02 -.155E+01 0.209E+02 0.316E+01 0.415E+00 -.402E+00 -.270E-04 -.509E-05 0.179E-04
-.112E+02 -.121E+02 -.472E+02 0.126E+02 0.127E+02 0.497E+02 -.145E+01 -.450E+00 -.272E+01 0.374E-06 0.224E-04 0.248E-04
0.283E+02 -.257E+02 0.235E+02 -.314E+02 0.265E+02 -.240E+02 0.303E+01 -.880E+00 0.411E+00 0.177E-04 0.121E-03 0.262E-04
-.229E+02 -.255E+02 0.311E+02 0.246E+02 0.267E+02 -.332E+02 -.161E+01 -.129E+01 0.230E+01 -.248E-06 0.110E-03 0.474E-06
-.237E+02 -.286E+02 -.252E+02 0.247E+02 0.297E+02 0.280E+02 -.740E+00 -.900E+00 -.281E+01 -.182E-04 0.109E-03 0.172E-04
-.388E+02 -.896E+02 -.102E+02 0.427E+02 0.955E+02 0.106E+02 -.430E+01 -.663E+01 -.313E+00 -.122E-03 -.129E-03 -.327E-05
-----------------------------------------------------------------------------------------------
-.138E+02 -.283E+02 -.323E+02 0.213E-13 -.426E-13 0.108E-12 0.138E+02 0.283E+02 0.323E+02 0.532E-03 0.327E-03 0.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68492 2.38467 4.74679 -0.072219 -0.066921 0.006604
5.43894 4.75977 3.74139 0.206850 -0.105557 -0.058493
3.33396 3.78346 6.60040 0.120705 -0.420950 -0.224913
2.80894 6.36220 6.04403 0.463461 1.070808 -0.157628
3.30081 2.45963 5.61794 -0.094444 0.201311 0.195888
5.96949 3.31385 4.31982 -0.031661 -0.004906 -0.007210
2.70418 5.18375 7.17047 -0.259559 -0.386847 0.390531
5.29237 6.40527 3.78345 -0.134073 -0.168133 -0.018259
3.21377 1.22634 6.45172 0.033188 0.061141 0.012040
2.14575 2.53641 4.68093 -0.024417 0.034285 0.004422
6.69283 2.52898 3.29215 -0.007318 0.145995 -0.216920
6.85146 3.47118 5.50699 -0.007178 0.234766 0.064094
1.25111 4.98312 7.36582 -0.138718 -0.043432 0.105460
3.41217 5.43673 8.46420 0.005310 0.218377 -0.174953
3.88305 6.82061 3.57503 -0.096800 -0.082006 -0.125216
6.09784 7.02574 2.68412 0.132994 -0.075966 0.210470
5.66225 6.86676 5.15576 0.234384 0.148664 -0.068318
3.35702 7.17673 6.10957 -0.330506 -0.760627 0.062402
-----------------------------------------------------------------------------------
total drift: -0.010968 -0.007718 0.004503
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2679277963 eV
energy without entropy= -90.2885042701 energy(sigma->0) = -90.27478662
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.975 0.005 4.218
2 1.231 2.974 0.004 4.209
3 1.234 2.978 0.004 4.217
4 1.241 2.953 0.009 4.204
5 0.671 0.955 0.306 1.932
6 0.670 0.957 0.307 1.934
7 0.673 0.970 0.313 1.955
8 0.686 0.974 0.202 1.862
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.151 0.001 0.000 0.152
18 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.830
User time (sec): 158.990
System time (sec): 0.840
Elapsed time (sec): 160.325
Maximum memory used (kb): 892332.
Average memory used (kb): N/A
Minor page faults: 171920
Major page faults: 0
Voluntary context switches: 4316