./iterations/neb0_image03_iter231_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:16:45
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 0.456 0.268 0.490- 6 1.63 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.351 0.700- 5 1.64 7 1.65
4 0.313 0.618 0.633- 18 1.00 7 1.66
5 0.323 0.239 0.583- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.583 0.352 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.256 0.504 0.739- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.565 0.657 0.361- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.341 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.642 0.270 0.321- 6 1.48
12 0.683 0.377 0.537- 6 1.49
13 0.107 0.509 0.739- 7 1.49
14 0.316 0.536 0.870- 7 1.48
15 0.438 0.724 0.326- 8 1.48
16 0.667 0.684 0.255- 8 1.49
17 0.617 0.709 0.490- 8 1.49
18 0.259 0.633 0.551- 4 1.00
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)
0.455957710 0.268049190 0.489952300
0.533696190 0.495371050 0.367983370
0.303714340 0.351142600 0.700366440
0.313376990 0.617821020 0.633238700
0.323482940 0.238574620 0.582542030
0.582529960 0.351719020 0.429626600
0.255591620 0.504122020 0.738951770
0.565402080 0.657278440 0.360778730
0.341177990 0.106316510 0.649140470
0.206482940 0.239718840 0.489783750
0.641908410 0.270499250 0.320674380
0.682692560 0.376545940 0.536963480
0.106653390 0.508701910 0.739189760
0.316341500 0.536359300 0.870183850
0.437908080 0.724160540 0.326062880
0.666992830 0.684208760 0.254740410
0.617360810 0.708824620 0.490305860
0.258815850 0.633104420 0.550572890
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)
0.45595771 0.26804919 0.48995230
0.53369619 0.49537105 0.36798337
0.30371434 0.35114260 0.70036644
0.31337699 0.61782102 0.63323870
0.32348294 0.23857462 0.58254203
0.58252996 0.35171902 0.42962660
0.25559162 0.50412202 0.73895177
0.56540208 0.65727844 0.36077873
0.34117799 0.10631651 0.64914047
0.20648294 0.23971884 0.48978375
0.64190841 0.27049925 0.32067438
0.68269256 0.37654594 0.53696348
0.10665339 0.50870191 0.73918976
0.31634150 0.53635930 0.87018385
0.43790808 0.72416054 0.32606288
0.66699283 0.68420876 0.25474041
0.61736081 0.70882462 0.49030586
0.25881585 0.63310442 0.55057289
position of ions in cartesian coordinates (Angst):
4.55957710 2.68049190 4.89952300
5.33696190 4.95371050 3.67983370
3.03714340 3.51142600 7.00366440
3.13376990 6.17821020 6.33238700
3.23482940 2.38574620 5.82542030
5.82529960 3.51719020 4.29626600
2.55591620 5.04122020 7.38951770
5.65402080 6.57278440 3.60778730
3.41177990 1.06316510 6.49140470
2.06482940 2.39718840 4.89783750
6.41908410 2.70499250 3.20674380
6.82692560 3.76545940 5.36963480
1.06653390 5.08701910 7.39189760
3.16341500 5.36359300 8.70183850
4.37908080 7.24160540 3.26062880
6.66992830 6.84208760 2.54740410
6.17360810 7.08824620 4.90305860
2.58815850 6.33104420 5.50572890
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4061 (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) : 0.3624543E+03 (-0.1431805E+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 = 841.46125624
-Hartree energ DENC = -2637.58454231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72746991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01015402
eigenvalues EBANDS = -273.88484045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.45431541 eV
energy without entropy = 362.44416139 energy(sigma->0) = 362.45093074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3612336E+03 (-0.3499848E+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 = 841.46125624
-Hartree energ DENC = -2637.58454231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72746991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00477351
eigenvalues EBANDS = -635.11305209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.22072326 eV
energy without entropy = 1.21594975 energy(sigma->0) = 1.21913209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9711895E+02 (-0.9678162E+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 = 841.46125624
-Hartree energ DENC = -2637.58454231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72746991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02254929
eigenvalues EBANDS = -732.24977384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.89822271 eV
energy without entropy = -95.92077200 energy(sigma->0) = -95.90573914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4314779E+01 (-0.4303003E+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 = 841.46125624
-Hartree energ DENC = -2637.58454231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72746991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02590019
eigenvalues EBANDS = -736.56790396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21300193 eV
energy without entropy = -100.23890212 energy(sigma->0) = -100.22163532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8612433E-01 (-0.8608907E-01)
number of electron 49.9999998 magnetization
augmentation part 2.6622313 magnetization
Broyden mixing:
rms(total) = 0.22181E+01 rms(broyden)= 0.22171E+01
rms(prec ) = 0.27296E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2637.58454231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72746991
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02562326
eigenvalues EBANDS = -736.65375136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29912626 eV
energy without entropy = -100.32474952 energy(sigma->0) = -100.30766734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8594914E+01 (-0.3100439E+01)
number of electron 50.0000002 magnetization
augmentation part 2.0987461 magnetization
Broyden mixing:
rms(total) = 0.11692E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2740.62011401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47322958
PAW double counting = 3102.86594998 -3041.26878890
entropy T*S EENTRO = 0.02638150
eigenvalues EBANDS = -630.27727757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70421198 eV
energy without entropy = -91.73059348 energy(sigma->0) = -91.71300581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8454443E+00 (-0.1776807E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0144452 magnetization
Broyden mixing:
rms(total) = 0.48502E+00 rms(broyden)= 0.48495E+00
rms(prec ) = 0.59350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.1291 1.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2766.68256293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.55076765
PAW double counting = 4718.43185731 -4656.93692931
entropy T*S EENTRO = 0.02426864
eigenvalues EBANDS = -605.34257645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85876766 eV
energy without entropy = -90.88303630 energy(sigma->0) = -90.86685721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3960167E+00 (-0.5823614E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0372630 magnetization
Broyden mixing:
rms(total) = 0.16770E+00 rms(broyden)= 0.16768E+00
rms(prec ) = 0.23077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.1911 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2782.07002329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81481133
PAW double counting = 5441.81050742 -5380.31770516
entropy T*S EENTRO = 0.02373374
eigenvalues EBANDS = -590.82048249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46275101 eV
energy without entropy = -90.48648475 energy(sigma->0) = -90.47066225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9086343E-01 (-0.1318511E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0404062 magnetization
Broyden mixing:
rms(total) = 0.44014E-01 rms(broyden)= 0.43992E-01
rms(prec ) = 0.89267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
2.3829 1.1060 1.1060 1.4762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2798.17509207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84255546
PAW double counting = 5740.97244662 -5679.53439134
entropy T*S EENTRO = 0.02298183
eigenvalues EBANDS = -575.59679551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37188758 eV
energy without entropy = -90.39486940 energy(sigma->0) = -90.37954818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7062849E-02 (-0.4934757E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0296613 magnetization
Broyden mixing:
rms(total) = 0.33870E-01 rms(broyden)= 0.33854E-01
rms(prec ) = 0.58285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
2.2079 2.2079 0.9076 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2806.91341820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21587776
PAW double counting = 5780.98768582 -5719.56345355
entropy T*S EENTRO = 0.02196022
eigenvalues EBANDS = -567.20988422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36482473 eV
energy without entropy = -90.38678495 energy(sigma->0) = -90.37214480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4064563E-02 (-0.7560101E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0328546 magnetization
Broyden mixing:
rms(total) = 0.12590E-01 rms(broyden)= 0.12587E-01
rms(prec ) = 0.33920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
2.6606 2.0861 1.0648 1.0648 1.1759 1.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2807.81357789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15614182
PAW double counting = 5725.09871068 -5663.63999690
entropy T*S EENTRO = 0.02211739
eigenvalues EBANDS = -566.28869182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36888929 eV
energy without entropy = -90.39100668 energy(sigma->0) = -90.37626175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3671334E-02 (-0.6529370E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0357377 magnetization
Broyden mixing:
rms(total) = 0.13186E-01 rms(broyden)= 0.13178E-01
rms(prec ) = 0.24285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
2.7304 2.7304 1.1764 1.1764 0.9792 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2810.61350791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24014732
PAW double counting = 5725.33986984 -5663.86912551
entropy T*S EENTRO = 0.02187621
eigenvalues EBANDS = -563.58822801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37256062 eV
energy without entropy = -90.39443683 energy(sigma->0) = -90.37985269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3710066E-02 (-0.1952569E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0345562 magnetization
Broyden mixing:
rms(total) = 0.91015E-02 rms(broyden)= 0.90994E-02
rms(prec ) = 0.15586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
3.4447 2.5209 1.9740 0.9145 1.0714 1.0714 1.0640 1.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2811.71176832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22917327
PAW double counting = 5705.46090806 -5643.98461028
entropy T*S EENTRO = 0.02138775
eigenvalues EBANDS = -562.48776860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37627069 eV
energy without entropy = -90.39765844 energy(sigma->0) = -90.38339994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2969798E-02 (-0.1238552E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0331741 magnetization
Broyden mixing:
rms(total) = 0.65488E-02 rms(broyden)= 0.65468E-02
rms(prec ) = 0.99775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
4.2392 2.4347 2.4347 1.1457 1.1457 1.0453 0.8858 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.05917153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27197715
PAW double counting = 5720.50652842 -5659.03135635
entropy T*S EENTRO = 0.02111554
eigenvalues EBANDS = -561.18474116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37924049 eV
energy without entropy = -90.40035603 energy(sigma->0) = -90.38627900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2155796E-02 (-0.3723524E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0328005 magnetization
Broyden mixing:
rms(total) = 0.37829E-02 rms(broyden)= 0.37822E-02
rms(prec ) = 0.60561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8047
5.2923 2.6001 2.4606 1.4714 1.0470 1.0470 0.9756 0.9756 1.0889 1.0889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.49303732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28043946
PAW double counting = 5721.49163546 -5660.01822502
entropy T*S EENTRO = 0.02110538
eigenvalues EBANDS = -560.75972169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38139628 eV
energy without entropy = -90.40250166 energy(sigma->0) = -90.38843141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1637702E-02 (-0.5773908E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0343646 magnetization
Broyden mixing:
rms(total) = 0.31718E-02 rms(broyden)= 0.31686E-02
rms(prec ) = 0.44885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
5.8150 2.7526 2.5141 1.6454 1.0372 1.0372 1.1297 1.1297 1.0607 0.9824
0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.43298861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26531184
PAW double counting = 5716.70350279 -5655.22720799
entropy T*S EENTRO = 0.02118524
eigenvalues EBANDS = -560.80924469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38303398 eV
energy without entropy = -90.40421923 energy(sigma->0) = -90.39009573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6222232E-03 (-0.1025000E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0339206 magnetization
Broyden mixing:
rms(total) = 0.16576E-02 rms(broyden)= 0.16572E-02
rms(prec ) = 0.23260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8880
6.2373 2.9007 2.3498 2.3498 1.5135 1.0638 1.0638 1.1246 1.1246 1.1090
0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.49987979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26659255
PAW double counting = 5719.03195453 -5657.55710122
entropy T*S EENTRO = 0.02110477
eigenvalues EBANDS = -560.74273450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38365621 eV
energy without entropy = -90.40476098 energy(sigma->0) = -90.39069113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.5546484E-03 (-0.1456689E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0337560 magnetization
Broyden mixing:
rms(total) = 0.11037E-02 rms(broyden)= 0.11025E-02
rms(prec ) = 0.14307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9281
6.9744 3.6938 2.5673 2.2346 1.4429 1.0612 1.0612 1.1041 1.1041 1.0104
1.0104 0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.44621808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26225432
PAW double counting = 5720.14778663 -5658.67264969
entropy T*S EENTRO = 0.02101334
eigenvalues EBANDS = -560.79280482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38421086 eV
energy without entropy = -90.40522420 energy(sigma->0) = -90.39121530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5651492E-04 (-0.7146695E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0337425 magnetization
Broyden mixing:
rms(total) = 0.84607E-03 rms(broyden)= 0.84604E-03
rms(prec ) = 0.10995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
7.0849 3.8506 2.4923 2.2901 1.5864 1.2047 1.2047 1.0821 1.0821 1.0984
1.0984 0.9248 0.9248 0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.45257596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26267330
PAW double counting = 5720.40768159 -5658.93268904
entropy T*S EENTRO = 0.02103913
eigenvalues EBANDS = -560.78680384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38426737 eV
energy without entropy = -90.40530651 energy(sigma->0) = -90.39128042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.5904336E-04 (-0.1835003E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0337469 magnetization
Broyden mixing:
rms(total) = 0.38910E-03 rms(broyden)= 0.38829E-03
rms(prec ) = 0.54635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9047
7.4453 3.9752 2.5132 2.5132 1.1209 1.1209 1.4036 1.4036 1.0222 1.0222
1.1538 1.1538 0.9589 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.44855733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26257566
PAW double counting = 5719.77922925 -5658.30418225
entropy T*S EENTRO = 0.02108418
eigenvalues EBANDS = -560.79088336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38432641 eV
energy without entropy = -90.40541059 energy(sigma->0) = -90.39135447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3985484E-04 (-0.4419029E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0337687 magnetization
Broyden mixing:
rms(total) = 0.26924E-03 rms(broyden)= 0.26918E-03
rms(prec ) = 0.36750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9775
7.6474 4.6172 2.6482 2.6482 2.2242 1.5987 1.0929 1.0929 1.0475 1.0475
1.1170 1.1170 0.9813 0.9813 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.43637310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26213322
PAW double counting = 5719.49333069 -5658.01820232
entropy T*S EENTRO = 0.02106602
eigenvalues EBANDS = -560.80272821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38436627 eV
energy without entropy = -90.40543228 energy(sigma->0) = -90.39138827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.2398606E-04 (-0.5674108E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0338121 magnetization
Broyden mixing:
rms(total) = 0.23868E-03 rms(broyden)= 0.23850E-03
rms(prec ) = 0.30668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9351
7.7247 4.8782 2.8737 2.5713 1.9822 1.5582 1.0654 1.0654 1.0391 1.0391
1.1622 1.1622 1.0219 1.0219 0.9386 0.9291 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.43357330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26210465
PAW double counting = 5719.34296505 -5657.86772325
entropy T*S EENTRO = 0.02105139
eigenvalues EBANDS = -560.80562223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38439026 eV
energy without entropy = -90.40544164 energy(sigma->0) = -90.39140739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2663025E-05 (-0.9270764E-07)
number of electron 50.0000003 magnetization
augmentation part 2.0338121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.46125624
-Hartree energ DENC = -2813.43505162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26218288
PAW double counting = 5719.45181853 -5657.97661896
entropy T*S EENTRO = 0.02104874
eigenvalues EBANDS = -560.80417992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38439292 eV
energy without entropy = -90.40544166 energy(sigma->0) = -90.39140916
--------------------------------------------------------------------------------------------------------
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 -79.6789 2 -79.6150 3 -79.6172 4 -79.6671 5 -93.1111
6 -93.0419 7 -92.9781 8 -92.6855 9 -39.6158 10 -39.6005
11 -39.5764 12 -39.5909 13 -39.6130 14 -39.6392 15 -39.7438
16 -39.6196 17 -39.6413 18 -43.6773
E-fermi : -5.7583 XC(G=0): -2.6730 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1420 2.00000
2 -23.9292 2.00000
3 -23.6032 2.00000
4 -23.3030 2.00000
5 -14.0811 2.00000
6 -13.2961 2.00000
7 -12.4933 2.00000
8 -11.5153 2.00000
9 -10.4672 2.00000
10 -9.8282 2.00000
11 -9.4418 2.00000
12 -9.1450 2.00000
13 -8.9816 2.00000
14 -8.7390 2.00000
15 -8.2866 2.00000
16 -8.0608 2.00000
17 -7.8704 2.00000
18 -7.6489 2.00000
19 -7.2316 2.00000
20 -6.7796 2.00000
21 -6.6774 2.00000
22 -6.4412 2.00002
23 -6.4208 2.00003
24 -6.0952 2.03843
25 -5.9099 1.95702
26 -0.1673 0.00000
27 0.1823 0.00000
28 0.6009 0.00000
29 0.6260 0.00000
30 0.6697 0.00000
31 1.1017 0.00000
32 1.4981 0.00000
33 1.5533 0.00000
34 1.6420 0.00000
35 1.6735 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1424 2.00000
2 -23.9298 2.00000
3 -23.6036 2.00000
4 -23.3035 2.00000
5 -14.0813 2.00000
6 -13.2964 2.00000
7 -12.4937 2.00000
8 -11.5160 2.00000
9 -10.4661 2.00000
10 -9.8293 2.00000
11 -9.4436 2.00000
12 -9.1444 2.00000
13 -8.9815 2.00000
14 -8.7399 2.00000
15 -8.2873 2.00000
16 -8.0610 2.00000
17 -7.8711 2.00000
18 -7.6490 2.00000
19 -7.2330 2.00000
20 -6.7810 2.00000
21 -6.6782 2.00000
22 -6.4441 2.00001
23 -6.4212 2.00003
24 -6.0899 2.04082
25 -5.9162 1.97476
26 -0.0511 0.00000
27 0.2497 0.00000
28 0.5210 0.00000
29 0.6128 0.00000
30 0.7239 0.00000
31 0.9506 0.00000
32 1.2202 0.00000
33 1.4882 0.00000
34 1.6892 0.00000
35 1.7703 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1425 2.00000
2 -23.9297 2.00000
3 -23.6036 2.00000
4 -23.3034 2.00000
5 -14.0811 2.00000
6 -13.2964 2.00000
7 -12.4943 2.00000
8 -11.5158 2.00000
9 -10.4650 2.00000
10 -9.8298 2.00000
11 -9.4449 2.00000
12 -9.1449 2.00000
13 -8.9807 2.00000
14 -8.7366 2.00000
15 -8.2875 2.00000
16 -8.0663 2.00000
17 -7.8727 2.00000
18 -7.6509 2.00000
19 -7.2313 2.00000
20 -6.7797 2.00000
21 -6.6777 2.00000
22 -6.4401 2.00002
23 -6.4209 2.00003
24 -6.0970 2.03767
25 -5.9068 1.94782
26 -0.1478 0.00000
27 0.2599 0.00000
28 0.5315 0.00000
29 0.6214 0.00000
30 0.8920 0.00000
31 1.0231 0.00000
32 1.1056 0.00000
33 1.5587 0.00000
34 1.6385 0.00000
35 1.6553 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1426 2.00000
2 -23.9298 2.00000
3 -23.6037 2.00000
4 -23.3034 2.00000
5 -14.0814 2.00000
6 -13.2962 2.00000
7 -12.4940 2.00000
8 -11.5158 2.00000
9 -10.4673 2.00000
10 -9.8285 2.00000
11 -9.4425 2.00000
12 -9.1464 2.00000
13 -8.9809 2.00000
14 -8.7404 2.00000
15 -8.2853 2.00000
16 -8.0616 2.00000
17 -7.8707 2.00000
18 -7.6510 2.00000
19 -7.2338 2.00000
20 -6.7780 2.00000
21 -6.6779 2.00000
22 -6.4422 2.00001
23 -6.4216 2.00003
24 -6.0966 2.03784
25 -5.9104 1.95865
26 -0.1567 0.00000
27 0.2094 0.00000
28 0.5382 0.00000
29 0.6463 0.00000
30 0.8163 0.00000
31 1.0651 0.00000
32 1.2899 0.00000
33 1.4758 0.00000
34 1.5350 0.00000
35 1.7398 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1426 2.00000
2 -23.9297 2.00000
3 -23.6035 2.00000
4 -23.3034 2.00000
5 -14.0810 2.00000
6 -13.2963 2.00000
7 -12.4944 2.00000
8 -11.5160 2.00000
9 -10.4637 2.00000
10 -9.8305 2.00000
11 -9.4462 2.00000
12 -9.1437 2.00000
13 -8.9800 2.00000
14 -8.7373 2.00000
15 -8.2877 2.00000
16 -8.0659 2.00000
17 -7.8729 2.00000
18 -7.6502 2.00000
19 -7.2320 2.00000
20 -6.7804 2.00000
21 -6.6774 2.00000
22 -6.4415 2.00002
23 -6.4214 2.00003
24 -6.0908 2.04039
25 -5.9125 1.96448
26 -0.0416 0.00000
27 0.2979 0.00000
28 0.5126 0.00000
29 0.6826 0.00000
30 0.8096 0.00000
31 1.0090 0.00000
32 1.1802 0.00000
33 1.3120 0.00000
34 1.4063 0.00000
35 1.7110 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1425 2.00000
2 -23.9297 2.00000
3 -23.6036 2.00000
4 -23.3034 2.00000
5 -14.0811 2.00000
6 -13.2961 2.00000
7 -12.4946 2.00000
8 -11.5156 2.00000
9 -10.4648 2.00000
10 -9.8297 2.00000
11 -9.4452 2.00000
12 -9.1458 2.00000
13 -8.9792 2.00000
14 -8.7376 2.00000
15 -8.2856 2.00000
16 -8.0665 2.00000
17 -7.8724 2.00000
18 -7.6523 2.00000
19 -7.2329 2.00000
20 -6.7776 2.00000
21 -6.6774 2.00000
22 -6.4404 2.00002
23 -6.4212 2.00003
24 -6.0976 2.03739
25 -5.9065 1.94675
26 -0.1573 0.00000
27 0.2620 0.00000
28 0.6360 0.00000
29 0.6535 0.00000
30 0.8344 0.00000
31 1.0246 0.00000
32 1.2685 0.00000
33 1.3790 0.00000
34 1.5274 0.00000
35 1.6533 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1425 2.00000
2 -23.9297 2.00000
3 -23.6036 2.00000
4 -23.3035 2.00000
5 -14.0814 2.00000
6 -13.2962 2.00000
7 -12.4940 2.00000
8 -11.5158 2.00000
9 -10.4660 2.00000
10 -9.8291 2.00000
11 -9.4437 2.00000
12 -9.1451 2.00000
13 -8.9803 2.00000
14 -8.7409 2.00000
15 -8.2856 2.00000
16 -8.0613 2.00000
17 -7.8708 2.00000
18 -7.6502 2.00000
19 -7.2344 2.00000
20 -6.7789 2.00000
21 -6.6777 2.00000
22 -6.4445 2.00001
23 -6.4217 2.00003
24 -6.0904 2.04058
25 -5.9161 1.97448
26 -0.0639 0.00000
27 0.2457 0.00000
28 0.5935 0.00000
29 0.6490 0.00000
30 0.7962 0.00000
31 1.0530 0.00000
32 1.2212 0.00000
33 1.3509 0.00000
34 1.4861 0.00000
35 1.7095 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1421 2.00000
2 -23.9294 2.00000
3 -23.6032 2.00000
4 -23.3030 2.00000
5 -14.0810 2.00000
6 -13.2959 2.00000
7 -12.4945 2.00000
8 -11.5154 2.00000
9 -10.4632 2.00000
10 -9.8301 2.00000
11 -9.4461 2.00000
12 -9.1443 2.00000
13 -8.9784 2.00000
14 -8.7377 2.00000
15 -8.2854 2.00000
16 -8.0657 2.00000
17 -7.8723 2.00000
18 -7.6511 2.00000
19 -7.2329 2.00000
20 -6.7779 2.00000
21 -6.6764 2.00000
22 -6.4414 2.00002
23 -6.4214 2.00003
24 -6.0908 2.04043
25 -5.9117 1.96214
26 -0.0595 0.00000
27 0.2860 0.00000
28 0.5513 0.00000
29 0.7282 0.00000
30 0.9082 0.00000
31 1.0922 0.00000
32 1.1931 0.00000
33 1.3313 0.00000
34 1.3746 0.00000
35 1.6828 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
13.681 -16.763 -0.028 -0.015 0.001 0.035 0.019 -0.002
-16.763 20.570 0.035 0.020 -0.002 -0.044 -0.025 0.002
-0.028 0.035 -10.245 0.027 -0.050 12.654 -0.036 0.066
-0.015 0.020 0.027 -10.258 0.068 -0.036 12.671 -0.091
0.001 -0.002 -0.050 0.068 -10.330 0.066 -0.091 12.769
0.035 -0.044 12.654 -0.036 0.066 -15.549 0.048 -0.089
0.019 -0.025 -0.036 12.671 -0.091 0.048 -15.572 0.122
-0.002 0.002 0.066 -0.091 12.769 -0.089 0.122 -15.703
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.096 0.050 -0.004 0.038 0.021 -0.002
0.582 0.139 0.089 0.050 -0.005 0.017 0.009 -0.001
0.096 0.089 2.279 -0.054 0.101 0.282 -0.036 0.068
0.050 0.050 -0.054 2.308 -0.138 -0.036 0.300 -0.094
-0.004 -0.005 0.101 -0.138 2.453 0.068 -0.094 0.399
0.038 0.017 0.282 -0.036 0.068 0.040 -0.010 0.019
0.021 0.009 -0.036 0.300 -0.094 -0.010 0.045 -0.026
-0.002 -0.001 0.068 -0.094 0.399 0.019 -0.026 0.074
------------------------ 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 -95.35971 867.06223 69.75663 62.29107 -132.18936 -593.80867
Hartree 672.16307 1330.32920 810.95443 27.36244 -67.08105 -444.10042
E(xc) -204.17604 -203.50694 -204.07264 0.10233 -0.19076 -0.20901
Local -1163.41797 -2759.16453 -1458.96840 -86.30254 190.19182 1034.10388
n-local 16.42086 16.55975 17.56508 -0.19151 -0.31185 0.77325
augment 7.70552 6.94133 6.96668 -0.08757 0.45792 -0.20980
Kinetic 755.76543 731.28033 746.32210 -3.18215 9.22650 2.96592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3657838 -2.9655761 -3.9430648 -0.0079357 0.1032197 -0.4848565
in kB -5.3925824 -4.7513788 -6.3174890 -0.0127144 0.1653762 -0.7768260
external PRESSURE = -5.4871501 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
-----------------------------------------------------------------------------------------------
-.335E+02 0.151E+03 0.546E+02 0.340E+02 -.162E+03 -.609E+02 -.587E+00 0.113E+02 0.639E+01 0.882E-04 -.429E-03 -.764E-04
-.138E+02 -.425E+02 0.127E+03 -.210E+01 0.393E+02 -.137E+03 0.159E+02 0.323E+01 0.110E+02 0.429E-03 0.272E-03 0.271E-03
0.462E+02 0.826E+02 -.153E+03 -.405E+02 -.899E+02 0.169E+03 -.570E+01 0.730E+01 -.161E+02 -.386E-03 0.141E-03 0.379E-04
-.698E+01 -.177E+03 -.170E+02 0.386E+02 0.194E+03 0.280E+02 -.324E+02 -.165E+02 -.122E+02 0.277E-04 0.749E-03 0.247E-03
0.930E+02 0.145E+03 0.483E+01 -.955E+02 -.148E+03 -.538E+01 0.266E+01 0.257E+01 0.452E+00 0.790E-04 -.253E-03 -.210E-03
-.153E+03 0.656E+02 0.301E+02 0.158E+03 -.664E+02 -.301E+02 -.408E+01 0.776E+00 0.881E-01 0.195E-03 -.944E-03 0.404E-03
0.954E+02 -.476E+02 -.134E+03 -.974E+02 0.495E+02 0.136E+03 0.203E+01 -.201E+01 -.188E+01 -.228E-03 0.579E-03 0.735E-04
-.504E+02 -.141E+03 0.441E+02 0.511E+02 0.144E+03 -.441E+02 -.661E+00 -.346E+01 -.125E-01 0.693E-04 0.103E-02 0.712E-06
0.285E+01 0.455E+02 -.203E+02 -.248E+01 -.482E+02 0.216E+02 -.381E+00 0.282E+01 -.142E+01 -.443E-04 -.126E-03 0.631E-05
0.435E+02 0.159E+02 0.276E+02 -.459E+02 -.159E+02 -.295E+02 0.243E+01 -.110E-01 0.196E+01 -.670E-04 -.268E-04 -.202E-04
-.297E+02 0.290E+02 0.348E+02 0.309E+02 -.308E+02 -.372E+02 -.129E+01 0.175E+01 0.235E+01 0.400E-04 -.892E-04 0.219E-04
-.443E+02 0.143E+01 -.271E+02 0.464E+02 -.906E+00 0.295E+02 -.212E+01 -.513E+00 -.226E+01 0.638E-04 -.345E-04 0.372E-04
0.493E+02 -.648E+01 -.133E+02 -.525E+02 0.655E+01 0.133E+02 0.313E+01 -.101E+00 -.181E-01 -.528E-04 0.515E-04 0.325E-04
-.751E+01 -.140E+02 -.469E+02 0.883E+01 0.147E+02 0.498E+02 -.134E+01 -.704E+00 -.287E+01 -.407E-04 0.836E-04 0.427E-04
0.244E+02 -.301E+02 0.196E+02 -.272E+02 0.317E+02 -.204E+02 0.271E+01 -.142E+01 0.754E+00 -.371E-04 0.103E-03 0.154E-04
-.291E+02 -.185E+02 0.297E+02 0.312E+02 0.190E+02 -.319E+02 -.210E+01 -.564E+00 0.220E+01 0.129E-04 0.786E-04 -.369E-04
-.237E+02 -.275E+02 -.241E+02 0.248E+02 0.286E+02 0.269E+02 -.107E+01 -.110E+01 -.274E+01 -.345E-04 0.778E-04 0.156E-04
0.568E+02 -.335E+02 0.723E+02 -.599E+02 0.346E+02 -.773E+02 0.386E+01 -.132E+01 0.616E+01 0.434E-04 0.590E-04 0.149E-03
-----------------------------------------------------------------------------------------------
0.190E+02 -.201E+01 0.819E+01 -.284E-13 -.121E-12 -.995E-13 -.190E+02 0.201E+01 -.820E+01 0.159E-03 0.132E-02 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55958 2.68049 4.89952 -0.094573 -0.027088 0.126530
5.33696 4.95371 3.67983 0.013084 0.017345 -0.005324
3.03714 3.51143 7.00366 -0.006467 0.025577 -0.060967
3.13377 6.17821 6.33239 -0.727008 0.239092 -1.205045
3.23483 2.38575 5.82542 0.071945 -0.031619 -0.094438
5.82530 3.51719 4.29627 0.099410 -0.022773 0.013295
2.55592 5.04122 7.38952 0.035189 -0.092190 -0.006325
5.65402 6.57278 3.60779 0.061710 -0.083521 -0.027333
3.41178 1.06317 6.49140 -0.008269 0.105728 -0.048454
2.06483 2.39719 4.89784 -0.019494 -0.006833 0.076410
6.41908 2.70499 3.20674 -0.018273 -0.045792 -0.067925
6.82693 3.76546 5.36963 0.007467 0.010087 0.089140
1.06653 5.08702 7.39190 -0.031887 -0.037900 0.038731
3.16342 5.36359 8.70184 -0.016909 0.014759 0.013801
4.37908 7.24161 3.26063 -0.133242 0.132789 -0.031000
6.66993 6.84209 2.54740 -0.017351 -0.003961 -0.028949
6.17361 7.08825 4.90306 0.012333 -0.005757 0.079746
2.58816 6.33104 5.50573 0.772336 -0.187944 1.138106
-----------------------------------------------------------------------------------
total drift: 0.003113 0.007304 -0.008085
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3843929183 eV
energy without entropy= -90.4054416576 energy(sigma->0) = -90.39140916
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.220
2 1.235 2.973 0.005 4.213
3 1.236 2.972 0.005 4.213
4 1.247 2.923 0.010 4.181
5 0.669 0.952 0.307 1.928
6 0.669 0.963 0.315 1.947
7 0.676 0.961 0.297 1.934
8 0.688 0.981 0.203 1.872
9 0.151 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.145 0.005 0.000 0.151
--------------------------------------------------
tot 9.17 15.72 1.15 26.03
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.885
User time (sec): 160.077
System time (sec): 0.808
Elapsed time (sec): 161.059
Maximum memory used (kb): 883864.
Average memory used (kb): N/A
Minor page faults: 120716
Major page faults: 0
Voluntary context switches: 4394